Gaussian 09 GINC-KIMIK2030 CBGUSER 000292130 EM64L-G09RevD.01 10-Apr-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 239.45269999999988 0 1 AuxInfo=1/0/N:7,8,10,11,4,9,5,12,6,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:20BrClO1CC3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;s3s4s5;s5;s5;s1s4;s7;s8;s2s10s11;s4;s4;s7;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9564.inp" -scrdir="/scratch/" chk=000292130.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292130 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 34.9688527 15.9949146 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 3 3 0 0 0 0 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 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 1 2 3 4 4 4 4 5 5 5 7 7 8 8 9 9 10 10 11 11 9 12 6 6 9 13 14 6 7 8 10 15 11 16 17 18 12 19 12 20 1.9678 1.7232 1.2133 1.5179 1.5184 1.1129 1.1129 1.4949 1.403 1.4072 1.3967 1.091 1.3957 1.0966 1.106 1.106 1.3979 1.0903 1.3969 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 9 9 13 6 6 7 3 3 4 5 5 10 5 5 11 1 1 1 4 4 17 7 7 12 8 8 12 2 2 10 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 9 13 14 13 14 14 7 8 8 4 5 5 10 15 15 11 16 16 4 17 18 17 18 18 12 19 19 12 20 20 10 11 11 110.9611 109.6683 109.6726 110.485 110.4781 105.4298 123.1038 117.2328 119.6634 121.3206 121.0843 117.5951 120.358 120.8299 118.8121 120.623 119.0846 120.2924 110.4513 107.3393 107.3345 111.9681 111.9679 107.5436 118.7874 120.6618 120.5508 118.4962 120.7403 120.7635 118.9076 119.0204 122.072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 13 14 14 6 6 6 13 13 13 14 14 14 7 7 8 8 6 6 8 8 6 6 7 7 5 5 15 15 5 5 16 16 7 7 19 19 8 8 20 20 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 3 5 3 5 3 5 1 17 18 1 17 18 1 17 18 3 4 3 4 10 15 10 15 11 16 11 16 12 19 12 19 12 20 12 20 2 11 2 11 2 10 2 10 0.0101 -179.982 122.3477 -57.6444 -122.3217 57.6862 179.9182 60.3533 -60.5233 58.0565 -61.5083 177.615 -58.2193 -177.7841 61.3392 179.8623 -0.1456 -0.1333 179.8589 179.9991 -0.0044 -0.0055 179.991 -179.9977 0.0049 0.0066 -179.9908 0.0008 -179.9994 -179.9958 0.004 -0.003 179.9989 179.9944 -0.0037 -179.9982 0.0029 0.002 -179.9969 179.9993 -0.0018 -0.0026 179.9963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 120 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 20 20 20 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= 4186 NPrTT= 20561 LenC2= 3882 LenP2D= 13309. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 145 RedAO= T EigKep= 6.99D-04 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00523 0.00530 0.00652 0.00833 0.01657 0.02032 0.02073 0.02089 0.02111 0.02122 0.02126 0.02129 0.02138 0.04236 0.04948 0.05557 0.05772 0.09239 0.12728 0.14665 0.15963 0.16000 0.16000 0.16001 0.16017 0.16690 0.19778 0.22020 0.22096 0.22417 0.23445 0.24859 0.25000 0.25042 0.25417 0.28892 0.30610 0.30942 0.32293 0.32313 0.33028 0.33095 0.33897 0.34120 0.34704 0.34764 0.34838 0.41414 0.41818 0.45063 0.45781 0.46120 0.48115 0.90282 RFO step: Lambda=-2.29110898D-06. 1 2 3 0.00127093 0.00000159 0.00000000 0.00000114 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.83568 3.43421 2.39579 2.90247 2.88996 2.09242 2.09241 2.83475 2.68609 2.68814 2.66434 2.06841 2.65886 2.06882 2.07545 2.07548 2.66381 2.06674 2.66725 2.06703 1.94356 1.90755 1.90819 1.92374 1.92366 1.85497 2.14157 2.06444 2.07718 2.10300 2.11140 2.06879 2.10649 2.10893 2.06777 2.11104 2.06438 2.10777 1.91591 1.84338 1.84331 1.96684 1.96688 1.91933 2.07327 2.11060 2.09931 2.06995 2.11208 2.10116 2.07602 2.07872 2.12845 -0.00199 3.14062 2.12757 -1.01301 -2.13188 1.01073 3.13940 1.09015 -1.09459 1.01924 -1.03002 3.06843 -1.02287 -3.07213 1.02632 3.13985 -0.00276 -0.00155 3.13903 -3.14107 0.00046 0.00033 -3.14133 3.14132 -0.00018 -0.00009 -3.14159 -0.00028 3.14133 3.14137 -0.00020 -0.00019 3.14139 3.14131 -0.00030 -3.14150 0.00000 0.00007 3.14157 -3.14145 0.00024 0.00016 -3.14134 -0.00025 -0.00006 -0.00071 -0.00013 0.00014 0.00009 0.00009 -0.00019 -0.00008 -0.00008 0.00016 0.00001 0.00013 0.00005 0.00007 0.00007 -0.00012 -0.00013 -0.00010 -0.00013 -0.00009 0.00008 0.00010 0.00001 0.00000 -0.00011 -0.00020 0.00010 0.00010 -0.00017 0.00008 0.00009 0.00001 -0.00012 0.00011 -0.00006 -0.00003 0.00009 -0.00014 -0.00005 -0.00006 0.00018 0.00018 -0.00015 -0.00021 0.00010 0.00011 -0.00012 0.00004 0.00009 -0.00012 -0.00015 0.00027 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00004 -0.00005 -0.00006 -0.00001 -0.00011 0.00006 0.00011 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00043 0.00038 0.00016 -0.00009 -0.00006 -0.00001 -0.00001 -0.00022 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 -0.00005 -0.00012 -0.00003 -0.00012 -0.00003 -0.00003 0.00001 0.00002 -0.00004 -0.00004 0.00009 -0.00009 0.00007 0.00002 -0.00018 -0.00004 0.00022 0.00001 -0.00003 0.00002 0.00001 -0.00006 0.00006 -0.00013 -0.00010 -0.00010 0.00004 0.00004 0.00022 -0.00014 0.00008 0.00006 -0.00014 0.00009 0.00005 -0.00012 -0.00012 0.00025 -0.00003 -0.00001 -0.00010 -0.00008 0.00003 0.00005 -0.00001 0.00017 -0.00019 0.00003 0.00021 -0.00016 -0.00004 0.00015 -0.00022 0.00002 0.00000 0.00002 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 -0.00149 -0.00013 -0.00071 -0.00035 0.00052 0.00027 0.00026 -0.00047 -0.00014 -0.00016 0.00040 0.00003 0.00034 0.00014 0.00021 0.00022 -0.00020 -0.00036 -0.00016 -0.00036 0.00004 0.00088 0.00107 -0.00016 -0.00013 -0.00175 -0.00081 0.00042 0.00040 -0.00071 0.00037 0.00034 0.00012 -0.00080 0.00067 -0.00023 -0.00025 0.00049 -0.00082 -0.00076 -0.00079 0.00123 0.00124 -0.00037 -0.00086 0.00040 0.00046 -0.00048 0.00010 0.00038 -0.00048 -0.00057 0.00106 0.00135 -0.00183 0.00177 -0.00141 0.00076 -0.00242 -0.00011 0.00061 -0.00087 -0.00114 -0.00042 -0.00190 0.00118 0.00190 0.00042 -0.00159 0.00161 -0.00161 0.00158 -0.00007 -0.00007 -0.00004 -0.00005 0.00006 0.00001 0.00004 -0.00002 0.00003 0.00003 0.00004 0.00003 -0.00002 -0.00001 0.00003 0.00005 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00106 0.00025 -0.00055 -0.00045 0.00045 0.00026 0.00025 -0.00069 -0.00016 -0.00017 0.00040 0.00001 0.00033 0.00013 0.00016 0.00017 -0.00032 -0.00039 -0.00028 -0.00040 0.00001 0.00089 0.00109 -0.00021 -0.00017 -0.00166 -0.00090 0.00048 0.00042 -0.00089 0.00033 0.00056 0.00014 -0.00083 0.00069 -0.00022 -0.00032 0.00054 -0.00094 -0.00086 -0.00090 0.00127 0.00128 -0.00015 -0.00101 0.00048 0.00052 -0.00062 0.00019 0.00043 -0.00061 -0.00070 0.00130 0.00132 -0.00184 0.00167 -0.00149 0.00079 -0.00237 -0.00012 0.00079 -0.00106 -0.00111 -0.00021 -0.00206 0.00114 0.00205 0.00020 -0.00157 0.00161 -0.00160 0.00158 -0.00007 -0.00007 -0.00004 -0.00004 0.00006 0.00001 0.00004 -0.00002 0.00004 0.00003 0.00004 0.00003 -0.00002 -0.00001 0.00003 0.00005 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 3.83462 3.43445 2.39524 2.90202 2.89041 2.09268 2.09266 2.83406 2.68593 2.68796 2.66474 2.06843 2.65919 2.06896 2.07561 2.07565 2.66349 2.06635 2.66698 2.06664 1.94356 1.90845 1.90927 1.92353 1.92348 1.85331 2.14067 2.06492 2.07759 2.10211 2.11173 2.06935 2.10663 2.10810 2.06846 2.11081 2.06406 2.10831 1.91497 1.84252 1.84241 1.96811 1.96815 1.91918 2.07227 2.11108 2.09983 2.06932 2.11227 2.10159 2.07541 2.07802 2.12975 -0.00067 3.13878 2.12924 -1.01449 -2.13108 1.00836 3.13929 1.09094 -1.09565 1.01813 -1.03022 3.06637 -1.02173 -3.07008 1.02652 3.13828 -0.00115 -0.00315 3.14060 -3.14114 0.00039 0.00029 -3.14137 3.14138 -0.00017 -0.00005 3.14158 -0.00025 3.14136 3.14141 -0.00017 -0.00021 3.14138 3.14134 -0.00026 -3.14151 -0.00003 0.00007 3.14156 -3.14144 0.00025 0.00015 -3.14134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000712 0.000117 0.004078 0.001271 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.462986e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 4 4 4 4 5 5 5 7 7 8 8 9 9 10 10 11 11 9 12 6 6 9 13 14 6 7 8 10 15 11 16 17 18 12 19 12 20 2.0298 1.8173 1.2678 1.5359 1.5293 1.1073 1.1073 1.5001 1.4214 1.4225 1.4099 1.0946 1.407 1.0948 1.0983 1.0983 1.4096 1.0937 1.4114 1.0938 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 6 6 6 9 9 13 6 6 7 3 3 4 5 5 10 5 5 11 1 1 1 4 4 17 7 7 12 8 8 12 2 2 10 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 9 13 14 13 14 14 7 8 8 4 5 5 10 15 15 11 16 16 4 17 18 17 18 18 12 19 19 12 20 20 10 11 11 111.3577 109.2948 109.331 110.2221 110.2175 106.282 122.7031 118.2835 119.0134 120.4928 120.9742 118.533 120.693 120.8326 118.4744 120.9536 118.2802 120.7662 109.7738 105.6178 105.6137 112.6916 112.6937 109.9695 118.7898 120.9286 120.2817 118.5991 121.0133 120.3876 118.9469 119.1019 121.9511 -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 = -0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003 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 9 9 13 13 14 14 6 6 6 13 13 13 14 14 14 7 7 8 8 6 6 8 8 6 6 7 7 5 5 15 15 5 5 16 16 7 7 19 19 8 8 20 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 3 5 3 5 3 5 1 17 18 1 17 18 1 17 18 3 4 3 4 10 15 10 15 11 16 11 16 12 19 12 19 12 20 12 20 2 11 2 11 2 10 2 -0.1139 179.944 121.901 -58.0412 -122.1475 57.9104 179.8746 62.4609 -62.7155 58.3982 -59.0155 175.8081 -58.6062 -176.02 58.8037 179.9002 -0.158 -0.0888 179.8531 -179.97 0.0263 0.0188 -179.9848 179.9843 -0.0103 -0.005 180.0004 -0.0162 179.9848 179.9874 -0.0116 -0.0108 179.9882 179.9836 -0.0173 -179.9948 -0.0002 0.0042 179.9988 -179.9918 0.0136 0.0091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 239.45269999999988 AuxInfo=1/0/N:7,8,10,11,4,9,5,12,6,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:20BrClO1CC3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;s3s4s5;s5;s5;s1s4;s7;s8;s2s10s11;s4;s4;s7;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 9.630002 0.000000 4.673709 6.666247 0.000000 2.875063 6.877791 2.385520 0.000000 5.451381 4.502151 2.362164 2.576982 0.000000 4.265259 5.995550 1.213313 1.517863 1.494913 0.000000 5.645457 3.987094 3.638899 2.969141 1.402991 2.548355 0.000000 6.703427 3.984250 2.773389 3.849383 1.407150 2.477912 2.429518 0.000000 1.967843 8.321542 2.718645 1.518396 3.886471 2.501677 4.472507 4.978451 0.000000 7.002491 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0.19724 0.00512 0.36857 0.00248 0.26356 0.00027 0.93274 -0.01587 0.34016 0.26145 -0.37254 1.28251 1.18008 -0.01647 -2.69760 -0.11596 -0.00050 0.93543 0.98021 -0.54833 -0.11965 -0.00844 1.45412 -0.12306 -0.19933 0.25995 0.52461 -0.37918 -1.11912 2.23185 0.82251 0.00118 -0.68389 -0.00297 -0.72061 1.27230 -2.29693 -1.47727 -1.58720 -1.69971 2.25958 0.38289 0.00003 0.02599 -0.09346 -0.04859 -0.25344 -0.07680 0.07333 -0.02094 0.14259 -0.04941 -0.02253 -0.01842 0.00253 0.08601 0.01027 -0.05223 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 20 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|20 H 1S|2S 1.21198 0.77096 1.17498 1.12717 1.36405 0.38707 0.33968 0.55533 0.02644 0.02355 0.02544 0.74382 1.22404 0.97441 1.00988 1.08899 0.92495 1.78410 1.80280 1.80199 0.22815 0.22683 0.22757 0.69376 0.92961 0.91172 0.53631 0.92659 0.95520 1.13244 0.85922 0.97303 0.84536 1.33448 1.11253 0.95870 0.41960 0.20542 0.34345 1.17422 0.81411 0.72475 0.63847 0.85965 0.91035 0.93064 0.03307 0.16842 0.19441 1.17432 0.81383 0.75449 0.44976 0.90927 0.92400 0.79395 -0.07197 -0.28522 0.23498 1.17455 0.81374 0.79367 0.31245 0.94020 0.88166 0.67587 0.05423 0.06782 0.16353 1.17436 0.81397 0.75402 0.56089 0.93844 0.94016 0.74646 0.06769 0.09733 0.23430 1.17438 0.81399 0.75647 0.54908 0.92333 0.96398 0.72702 0.04215 0.17639 0.20940 1.17438 0.81415 0.71999 0.84701 0.80617 0.82584 0.97992 0.09133 0.12745 0.32604 1.17434 0.81403 0.75108 0.51657 0.91727 0.94082 0.77574 -0.01818 0.13232 0.22353 1.17435 0.81404 0.75216 0.52225 0.94347 0.91734 0.77193 0.07648 0.02071 0.22482 1.17441 0.81394 0.75992 0.59836 0.80739 0.96456 0.81745 -0.05248 0.01202 0.24880 0.50344 0.23578 0.50347 0.23592 0.51863 0.22594 0.50830 0.20971 0.50655 0.19972 0.50656 0.19978 0.51300 0.22603 0.51273 0.22410 1.9465 0.9485 0.0162 2.1653 -101.7162 -85.2832 -87.4137 -0.6982 -0.0250 0.0029 -10.2452 6.1878 4.0573 -0.6982 -0.0250 0.0029 123.3698 -41.5181 -0.8413 43.7763 -46.8296 -0.5463 15.5188 -20.3045 0.0865 0.3384 -6066.1460 -666.7020 -112.5471 176.4789 -3.6595 89.4671 -3.6897 -3.5157 -4.1150 -1026.7684 -963.6773 -137.8330 -0.8053 -1.9567 47.5181 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.45269999999988 AuxInfo=1/0/N:7,8,10,11,4,9,5,12,6,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:20BrClO1CC3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;s3s4s5;s5;s5;s1s4;s7;s8;s2s10s11;s4;s4;s7;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 9.817549 0.000000 4.773139 6.841024 0.000000 2.925568 7.030360 2.437730 0.000000 5.533980 4.631660 2.411452 2.609672 0.000000 4.342989 6.130884 1.267798 1.535918 1.500086 0.000000 5.720177 4.098290 3.707028 3.005622 1.421416 2.564122 0.000000 6.810302 4.096888 2.831442 3.902018 1.422501 2.509178 2.450570 0.000000 2.029756 8.485494 2.756240 1.529300 3.925843 2.531536 4.519190 5.039295 0.000000 7.085959 2.787363 4.871796 4.415409 2.460523 3.851732 1.409909 2.831196 5.928086 0.000000 7.996102 2.791033 4.238383 5.071503 2.462126 3.814605 2.835826 1.407008 6.334744 2.466788 0.000000 8.091959 1.817303 5.059570 5.253178 2.814358 4.313672 2.426767 2.423447 6.684973 1.409630 1.411449 0.000000 3.066164 6.940812 3.157506 1.107261 2.868206 2.170015 2.928622 4.205235 2.176102 4.268568 5.232652 5.233906 0.000000 3.068093 6.939524 3.159233 1.107254 2.867850 2.170478 2.925315 4.206571 2.176038 4.265665 5.233327 5.232810 1.771864 0.000000 5.014050 4.945466 4.070039 2.646340 2.193922 2.811436 1.094557 3.451175 4.157707 2.158104 3.930241 3.412413 2.388740 2.382663 0.000000 6.988674 4.971169 2.471462 4.203635 2.167419 2.675888 3.433875 1.094775 5.065539 3.925745 2.180390 3.425749 4.644342 4.646979 4.347264 0.000000 2.554690 8.826028 2.762425 2.200197 4.258636 2.836280 4.994922 5.225240 1.098283 6.374944 6.556623 7.024053 2.545168 3.108385 4.741145 5.116596 0.000000 2.554640 8.825866 2.767373 2.200234 4.259650 2.838332 4.993294 5.228193 1.098297 6.373344 6.558765 7.024186 3.108376 2.543822 4.737678 5.121470 1.798998 0.000000 7.497241 2.913176 5.846390 5.056258 3.456075 4.744497 2.183810 3.924778 6.585391 1.093673 3.452820 2.176685 4.780194 4.776116 2.493986 5.019386 7.088904 7.086053 0.000000 8.966446 2.920590 4.899074 6.044210 3.457801 4.690791 3.929577 2.182213 7.221456 3.453415 1.093828 2.179584 6.244410 6.245847 5.023912 2.530607 7.374546 7.377656 4.348866 0.000000 1.9268751 0.1575288 0.1458938 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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= 4186 NPrTT= 20561 LenC2= 3872 LenP2D= 13205. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 145 RedAO= T EigKep= 7.79D-04 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -895.538290722973 -895.520142010771 0.018148712202 -895.700304069255 -0.180162058484 -895.692996599102 0.007307470153 -895.763153557033 -0.070156957931 -895.767452246439 -0.004298689406 -895.767875569569 -0.000423323130 -895.767931958994 -0.000056389425 -895.767935245695 -0.000003286701 -895.767935366864 -0.000000121169 -895.767935449693 -0.000000082829 -895.767935453777 -0.000000004084 -895.767935454189 -0.000000000412 -895.767935454222 -0.000000000033 -895.767935454222 0.000000000000 -895.767935454 15 8.840902343103e+02 -3.467139319292e+03 1.004812058558e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=57665805. IVT= 83405 IEndB= 83405 NGot= 939524096 MDV= 883414287 LenX= 883414287 LenY= 883392821 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= 10585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.65793376e-01 3.73173429e-01 6.35639074e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 17 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.011745377 0.011195138 0.000176231 0.043566760 0.010031844 0.000257208 -0.021955779 -0.075056185 -0.001179545 -0.001361160 0.012879519 0.000201527 -0.007913121 -0.005463746 -0.000092455 0.021845119 0.064808401 0.001012248 -0.004454058 0.008878190 0.000115873 0.001329763 -0.011295801 -0.000141177 0.002806020 -0.018713565 -0.000309428 -0.001881612 0.007880620 0.000087491 -0.000471971 -0.009264303 -0.000125599 -0.020351105 -0.002953546 -0.000105307 -0.000672652 -0.002138995 -0.002270807 -0.000693369 -0.002177576 0.002195665 -0.001377172 0.001758533 0.000029530 -0.000967300 0.001681031 0.000018283 0.000268205 0.003555104 -0.002229482 0.000262581 0.003468501 0.002337236 0.001556974 0.001946172 0.000024805 0.002209255 -0.001019334 -0.000002294 0.075056185 0.015574968 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -895.777993254748 -895.778033747862 -0.000040493114 -895.778007498766 0.000026249096 -895.778065178011 -0.000057679245 -895.778067528843 -0.000002350832 -895.778067576969 -0.000000048126 -895.778067591357 -0.000000014387 -895.778067592618 -0.000000001262 -895.778067592712 -0.000000000094 -895.778067592712 0.000000000000 -895.778067592715 -0.000000000003 -895.778067593 11 8.834562675427e+02 -3.442917020315e+03 9.930697103817e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=57665805. IVT= 83405 IEndB= 83405 NGot= 939524096 MDV= 883414287 LenX= 883414287 LenY= 883392821 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= 10585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.01065 0.00043 -0.05764 -0.00017 -0.13889 0.00102 -0.02173 -0.03855 0.00050 -0.03002 0.12022 0.00834 -0.00332 0.00004 0.03250 0.06221 0.05693 0.00011 -0.03856 0.00001 -0.00638 0.00568 0.06440 -0.00005 0.04889 -0.02941 0.05278 0.09700 0.03142 0.04160 0.00064 -0.07875 -0.00009 0.00615 0.04418 -0.02306 0.05074 -0.00011 0.08204 -0.16568 0.02876 -0.06836 -0.14268 0.06382 0.28946 -0.33455 -0.03828 0.00182 0.23708 0.00350 -0.10001 -0.46530 0.87072 0.53944 -0.50101 0.54742 -0.63753 -0.10177 0.00001 -0.00598 -0.01777 0.03575 0.03026 0.01896 -0.00872 0.00195 -0.00947 0.00048 0.00133 0.00283 -0.00563 -0.01649 -0.00244 0.00570 0.00012 -0.00018 0.00081 0.00280 0.00020 -0.00123 -0.00100 -0.00094 0.00167 0.00178 0.00036 0.00350 -0.00008 0.00000 0.00074 0.00594 -0.00616 -0.00454 -0.00285 -0.00557 0.01035 0.00312 0.00756 0.00011 -0.00840 -0.01840 0.00374 0.00501 0.00016 -0.06940 0.07906 -0.10583 -0.03303 0.00010 0.02090 -0.00003 -0.12237 0.03718 0.00002 -0.09062 0.00004 -0.02143 -0.00003 -0.00093 0.00000 0.00006 0.02832 -0.00011 -0.00003 0.02132 -0.21288 0.00120 0.05360 -0.00004 -0.02469 -0.00177 0.23997 -0.20539 0.16352 -0.87450 0.22365 0.23474 -0.22449 0.00176 0.05733 0.40990 0.37315 -0.01480 0.54433 0.67249 0.00958 0.63275 0.00463 -0.52392 -0.00033 -1.61332 0.01198 0.43848 0.31683 0.00475 -0.43984 2.36898 0.07755 1.17293 0.03006 0.31490 0.35458 0.77616 0.00213 -0.26032 0.00866 -0.85377 0.05112 0.71022 -0.00390 -0.12538 -0.30570 -0.44662 1.50140 -0.14375 2.27559 -1.51180 -0.86378 -0.00106 0.76721 1.15322 -0.26322 -0.12493 -0.00636 1.44496 -0.10533 0.17467 0.32612 0.56828 -0.40757 -0.89370 2.18365 -0.74855 -0.00224 -0.65402 0.00828 -0.65126 1.26251 -2.31559 -1.55141 1.58833 -1.63367 2.34538 0.30369 -0.00005 -0.08643 0.04614 -0.04910 -0.25526 -0.07684 0.06862 -0.01023 0.14122 -0.04738 -0.01809 0.02175 0.01565 0.08912 0.00537 -0.05244 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 20 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|20 H 1S|2S 1.21335 0.76923 1.17252 1.12128 1.36101 0.40213 0.35153 0.56369 0.02635 0.02380 0.02694 0.74384 1.22401 0.97471 1.01022 1.09045 0.92798 1.78280 1.80243 1.80217 0.22876 0.22718 0.22782 0.67061 0.92101 0.91077 0.57409 0.94284 0.97109 1.13255 0.85914 0.97671 0.87088 1.32827 1.08008 0.95319 0.43398 0.22866 0.35600 1.17423 0.81413 0.72524 0.64352 0.85179 0.90552 0.93584 0.03446 0.16690 0.19117 1.17436 0.81388 0.75340 0.46693 0.90087 0.91638 0.78950 -0.08573 -0.27149 0.23685 1.17465 0.81376 0.79215 0.36120 0.92664 0.86335 0.66098 0.05084 0.05894 0.17826 1.17440 0.81399 0.75410 0.57398 0.93047 0.93357 0.74288 0.06963 0.09535 0.23732 1.17441 0.81401 0.75759 0.55588 0.91430 0.96220 0.72391 0.04139 0.17584 0.21054 1.17445 0.81413 0.72588 0.83622 0.79496 0.80353 0.98489 0.09853 0.13996 0.31329 1.17437 0.81406 0.75241 0.52851 0.90799 0.94089 0.77030 -0.02597 0.13026 0.22664 1.17438 0.81407 0.75335 0.53385 0.93753 0.91329 0.76691 0.07219 0.02014 0.22824 1.17454 0.81395 0.75624 0.63826 0.76716 0.94978 0.80495 -0.03788 -0.01342 0.24746 0.50518 0.23257 0.50524 0.23281 0.51634 0.23060 0.50807 0.20738 0.50910 0.19497 0.50912 0.19517 0.51057 0.22778 0.51029 0.22614 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br Cl O C C C C C C C C C H H H H H H H H -0.031827 -0.032787 -0.219463 -0.442808 0.305053 0.119214 -0.325693 -0.330072 -0.685826 -0.219463 -0.213955 -0.101043 0.262246 0.261947 0.253062 0.284554 0.295937 0.295706 0.261657 0.263562 0.00000 7.50117949e-01 3.78891891e-01 5.66418430e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9066 0.9630 0.0144 2.1361 -104.0149 -85.7621 -87.8295 -0.8843 -0.0218 0.0041 -11.4794 6.7734 4.7060 -0.8843 -0.0218 0.0041 119.8843 -42.5377 -0.8760 45.2397 -51.4972 -0.6258 14.0798 -21.0218 0.0930 0.3488 -6329.3023 -695.2371 -113.4078 186.2613 -3.3652 90.0451 -3.7881 -3.2740 -4.2265 -1067.8545 -998.8984 -143.0932 -0.8135 -1.9371 48.4130 0 -895.7780676 3.6E-9 1.821E-4 -8.5346483,5.0358419,3.4988064,-0.6574674,-0.0161928,0.0030312 C01 [X(C9H8Br1Cl1O1)] 0.7501179 0.3788919 0.0056642 @ 0.000181208 -0.000181283 -0.000001893 -0.000063160 -0.000010437 -0.000001671 0.000093256 0.000711822 -0.000012412 0.000209065 -0.000344642 -0.000042008 -0.000001743 -0.000148234 -0.000025071 -0.000000859 -0.000442056 0.000069576 -0.000132072 -0.000098451 -0.000000904 -0.000127490 0.000061259 -0.000004413 0.000056379 0.000049953 0.000006612 0.000452317 0.000327495 0.000006266 0.000488685 -0.000014557 0.000002594 -0.000469829 -0.000097427 -0.000004713 -0.000030807 0.000190866 -0.000021192 -0.000038793 0.000199328 0.000038142 -0.000091247 -0.000068091 -0.000002595 -0.000061324 -0.000027218 -0.000000917 -0.000155206 -0.000040786 0.000027841 -0.000159024 -0.000038346 -0.000031074 -0.000049896 -0.000112012 -0.000000374 -0.000099461 0.000082820 -0.000001792 239.45269999999988 AuxInfo=1/0/N:7,8,10,11,4,9,5,12,6,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:20BrClO1CC3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;s3s4s5;s5;s5;s1s4;s7;s8;s2s10s11;s4;s4;s7;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000292130 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H8BrClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.45269999999988 0 1 AuxInfo=1/0/N:7,8,10,11,4,9,5,12,6,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:20BrClO1CC3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;s3s4s5;s5;s5;s1s4;s7;s8;s2s10s11;s4;s4;s7;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14162.inp" -scrdir="/scratch/" chk=000292130-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 000292130 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 34.9688527 15.9949146 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 3 3 0 0 0 0 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 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| 0.000673 0.000178 0.011047 0.003703 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.872567e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 670.6129783971 145 327 145 47 47 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.45269999999988 AuxInfo=1/0/N:7,8,10,11,4,9,5,12,6,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:20BrClO1CC3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;s3s4s5;s5;s5;s1s4;s7;s8;s2s10s11;s4;s4;s7;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 9.817549 0.000000 4.773138 6.841024 0.000000 2.925568 7.030360 2.437730 0.000000 5.533980 4.631660 2.411452 2.609672 0.000000 4.342988 6.130885 1.267797 1.535918 1.500086 0.000000 5.720176 4.098290 3.707028 3.005622 1.421416 2.564122 0.000000 6.810303 4.096888 2.831442 3.902018 1.422501 2.509179 2.450570 0.000000 2.029756 8.485494 2.756240 1.529300 3.925843 2.531536 4.519190 5.039295 0.000000 7.085958 2.787363 4.871795 4.415409 2.460523 3.851732 1.409909 2.831197 5.928086 0.000000 7.996102 2.791033 4.238382 5.071503 2.462126 3.814605 2.835826 1.407007 6.334744 2.466789 0.000000 8.091959 1.817303 5.059570 5.253178 2.814359 4.313672 2.426768 2.423447 6.684973 1.409630 1.411450 0.000000 3.066163 6.940812 3.157506 1.107261 2.868207 2.170015 2.928621 4.205236 2.176103 4.268568 5.232652 5.233906 0.000000 3.068093 6.939523 3.159233 1.107254 2.867850 2.170477 2.925314 4.206572 2.176038 4.265664 5.233327 5.232810 1.771864 0.000000 5.014049 4.945467 4.070038 2.646339 2.193922 2.811436 1.094557 3.451176 4.157707 2.158104 3.930242 3.412414 2.388740 2.382662 0.000000 6.988673 4.971169 2.471462 4.203635 2.167418 2.675888 3.433874 1.094775 5.065539 3.925745 2.180390 3.425749 4.644342 4.646978 4.347264 0.000000 2.554690 8.826028 2.762425 2.200197 4.258636 2.836279 4.994921 5.225240 1.098282 6.374943 6.556623 7.024053 2.545168 3.108385 4.741144 5.116595 0.000000 2.554639 8.825867 2.767373 2.200235 4.259651 2.838332 4.993294 5.228194 1.098297 6.373344 6.558766 7.024187 3.108376 2.543823 4.737679 5.121470 1.798997 0.000000 7.497240 2.913176 5.846390 5.056257 3.456075 4.744497 2.183810 3.924778 6.585391 1.093673 3.452820 2.176686 4.780194 4.776115 2.493986 5.019386 7.088904 7.086053 0.000000 8.966445 2.920590 4.899074 6.044209 3.457800 4.690790 3.929577 2.182212 7.221455 3.453415 1.093827 2.179583 6.244410 6.245846 5.023912 2.530608 7.374545 7.377655 4.348865 0.000000 C9H8BrClO 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 0 239.45269999999988 AuxInfo=1/0/N:7,8,10,11,4,9,5,12,6,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:20BrClO1CC3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;s3s4s5;s5;s5;s1s4;s7;s8;s2s10s11;s4;s4;s7;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 1.9268753 0.1575288 0.1458938 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= 4186 NPrTT= 20561 LenC2= 3872 LenP2D= 13205. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 145 RedAO= T EigKep= 7.79D-04 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -895.560302341786 -894.800391969367 0.759910372419 -895.448019389512 -0.647627420145 -895.747822035702 -0.299802646190 -895.758316819416 -0.010494783714 -895.776703396587 -0.018386577171 -895.777678047331 -0.000974650744 -895.778057761970 -0.000379714639 -895.778086167662 -0.000028405692 -895.778089164231 -0.000002996569 -895.778089447549 -0.000000283319 -895.778089479767 -0.000000032218 -895.778089490366 -0.000000010598 -895.778089490716 -0.000000000350 -895.778089490757 -0.000000000041 -895.778089490768 -0.000000000012 -895.778089491 16 8.834563600926e+02 -3.442917388186e+03 9.930699602055e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=57666041. IVT= 83641 IEndB= 83641 NGot= 402653184 MDV= 346543139 LenX= 346543139 LenY= 346521673 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= 10585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652835 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=57588605. 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= 10585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 61 vectors produced by pass 0 Test12= 7.31D-15 1.59D-09 XBig12= 4.04D+02 1.22D+01. AX will form 61 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-15 1.59D-09 XBig12= 1.00D+02 1.77D+00. 60 vectors produced by pass 2 Test12= 7.31D-15 1.59D-09 XBig12= 6.00D-01 1.44D-01. 60 vectors produced by pass 3 Test12= 7.31D-15 1.59D-09 XBig12= 8.60D-04 3.87D-03. 48 vectors produced by pass 4 Test12= 7.31D-15 1.59D-09 XBig12= 1.88D-07 4.29D-05. 9 vectors produced by pass 5 Test12= 7.31D-15 1.59D-09 XBig12= 1.73D-11 6.30D-07. 2 vectors produced by pass 6 Test12= 7.31D-15 1.59D-09 XBig12= 3.07D-15 6.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 300 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.080 -4.750 121.047 -0.019 -0.029 52.920 336.913 -22.449 268.865 -0.048 -0.096 79.727 (Enter /mnt/data/applications/G09/g09/l716.exe) PT659.400S 2018-04-10T09:41:47.000+02:00 -100.72295 -18.77511 -10.01240 -9.99413 -9.96073 -9.94725 -9.94618 -9.94491 -9.94325 -9.93999 -9.93464 -9.20195 -7.02771 -7.01413 -7.01346 -0.97027 -0.83361 -0.78693 -0.76644 -0.71960 -0.71249 -0.69186 -0.60914 -0.58743 -0.56737 -0.52043 -0.47799 -0.45158 -0.45025 -0.43650 -0.42345 -0.41148 -0.39254 -0.38607 -0.36994 -0.36439 -0.35272 -0.34225 -0.33368 -0.32984 -0.30584 -0.28708 -0.26331 -0.25060 -0.24620 -0.24425 -0.22328 -0.11717 -0.07252 -0.05787 -0.03163 -0.03075 0.03194 0.03946 0.04491 0.07729 0.08075 0.09797 0.10840 0.12544 0.13104 0.13710 0.14468 0.15175 0.16981 0.18282 0.19059 0.20101 0.20320 0.23032 0.24479 0.24781 0.26842 0.27911 0.28783 0.29576 0.30118 0.30820 0.31229 0.33160 0.33494 0.34744 0.36511 0.37362 0.37522 0.38658 0.39200 0.39585 0.40820 0.41131 0.44349 0.45009 0.46195 0.46262 0.47734 0.48862 0.49070 0.50519 0.55580 0.58069 0.59868 0.61030 0.61730 0.66946 0.67452 0.69691 0.72944 0.75896 0.76505 0.80578 0.85871 0.87429 0.90499 0.92675 0.93483 0.95282 0.98285 1.02494 1.05732 1.06012 1.09263 1.09944 1.14269 1.17889 1.23913 1.29721 1.37756 1.43231 1.64376 5.85532 5.88770 5.88976 6.62959 8.79169 22.26046 22.45833 22.51681 22.53741 22.55521 22.62953 22.65364 22.67136 22.74621 41.52204 217.69190 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 Br Cl O C C C C C C C C C H H H H H H H H -0.031837 -0.032716 -0.219431 -0.442748 0.304743 0.119150 -0.325543 -0.329916 -0.685797 -0.219448 -0.213919 -0.101122 0.262243 0.261943 0.253029 0.284509 0.295937 0.295708 0.261660 0.263556 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Cl O C C C C C C C C C -0.031837 -0.032716 -0.219431 0.081438 0.304743 0.119150 -0.072514 -0.045407 -0.094152 0.042212 0.049637 -0.101122 0.00000 7.16873106e-01 -4.39068435e-01 1.19590954e-03 2.03079832e+02 -4.75043671e+00 1.21047129e+02 -1.91794425e-02 -2.91228599e-02 5.29201536e+01 -3.8261 0.0008 0.0018 0.0026 4.3663 5.1891 34.1806 59.0818 61.7993 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 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 34.1062 59.0806 61.4868 83.9009 104.8295 166.1033 198.6251 252.5591 289.1777 302.5204 407.1172 430.7880 459.5467 506.0033 570.3551 570.4512 622.0996 703.3885 716.0892 770.2615 793.3180 828.7265 849.4554 952.9817 970.7422 972.6635 994.7777 1001.4008 1072.4862 1083.3459 1112.1707 1112.5177 1185.7386 1199.3050 1248.8606 1270.5195 1295.2845 1320.0456 1371.7294 1400.6149 1439.5829 1450.4552 1476.2576 1558.1089 1587.7623 1601.3824 2991.6153 3044.7162 3080.8484 3150.9556 3155.5356 3166.6573 3173.3700 3176.7076 4.9211 12.8043 2.5363 7.2510 2.9909 13.4060 8.1774 6.1000 6.6036 7.7623 2.8841 5.9327 3.2925 7.1752 2.7391 4.6628 7.1434 6.5745 3.1692 1.3480 5.1562 1.3302 1.3637 1.4471 1.4591 5.8593 1.3631 3.6692 2.7105 3.3753 1.3741 1.2032 1.1440 1.4570 1.8033 1.1515 1.2773 1.8629 5.2028 4.1420 1.1252 1.0978 2.3025 7.9473 7.1826 6.9755 1.0603 1.0994 1.0571 1.0885 1.0887 1.1111 1.0963 1.0976 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