Gaussian 09 GINC-KIMIK2030 CBGUSER 000284147 EM64L-G09RevD.01 30-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 199.43189999999993 0 1 AuxInfo=1/0/N:6,5,8,4,3,7,9,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15BrClC3C3C3CC3C3C3HHHHHH/rB:;;s3;s3;s3;s1s4;s5;s2s7s8;s4;s5;s6;s6;s6;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24256.inp" -scrdir="/scratch/" chk=000284147.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 000284147 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 35 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 5 5 6 6 6 7 8 8 7 9 4 5 6 7 10 8 11 12 13 14 9 9 15 1.9075 1.7177 1.4041 1.406 1.4921 1.3974 1.0917 1.3939 1.0897 1.0993 1.1014 1.0987 1.3981 1.4016 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 7 3 3 8 3 3 3 12 12 13 1 1 4 5 5 9 2 2 7 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 5 6 6 7 10 10 8 11 11 12 13 14 13 14 14 4 9 9 9 15 15 7 8 8 119.4894 120.0513 120.455 120.0998 119.7366 120.1636 120.3882 119.9747 119.6371 112.3817 110.7399 112.5586 106.9986 106.7767 107.0532 118.067 121.8887 120.0443 119.7986 120.3706 119.8308 121.9703 117.8502 120.1795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 4 4 6 6 4 4 4 5 5 5 3 3 10 10 3 3 11 11 1 1 4 4 5 5 15 15 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 7 10 7 10 8 11 8 11 12 13 14 12 13 14 1 9 1 9 9 15 9 15 2 8 2 8 2 7 2 7 -0.1189 179.8375 -179.3676 0.5889 0.1213 -179.8517 179.3668 -0.6061 -33.3945 86.2097 -153.9975 147.3642 -93.0316 26.7612 -179.9585 0.0362 0.0852 -179.9201 -0.0404 179.9498 179.9326 -0.0772 0.0457 -179.9599 -179.9489 0.0456 179.9512 -0.0435 -0.039 179.9663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79 100 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 15 15 15 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= 2415 NPrTT= 11667 LenC2= 2322 LenP2D= 8352. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 111 RedAO= T EigKep= 6.78D-04 NBF= 111 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 111 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00871 0.01555 0.02036 0.02073 0.02084 0.02090 0.02105 0.02111 0.02118 0.02132 0.07165 0.07275 0.14983 0.16000 0.16000 0.16000 0.16010 0.16086 0.18418 0.19327 0.23118 0.23890 0.24992 0.24999 0.25196 0.27488 0.33560 0.33738 0.33792 0.33938 0.34623 0.34762 0.34929 0.41536 0.42180 0.45067 0.45742 0.46202 0.50100 RFO step: Lambda=-3.00874820D-05 EMin= 8.70788741D-03 1 2 3 0.00171577 0.00000508 0.00000000 0.00000466 0.00000311 0.00000311 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.69588 3.41010 2.67901 2.68189 2.86746 2.66768 2.06927 2.66391 2.07074 2.08713 2.09315 2.08657 2.67094 2.66943 2.06851 2.06234 2.10320 2.11750 2.11270 2.09245 2.07803 2.11148 2.09157 2.08013 1.94918 1.93818 1.94435 1.87133 1.88455 1.87269 2.06461 2.12086 2.09771 2.10026 2.10621 2.07670 2.13130 2.07002 2.08186 0.00682 -3.13533 -3.11682 0.02422 -0.00652 3.13467 3.11697 -0.02503 -0.58255 1.50532 -2.69150 2.57757 -1.61774 0.46862 -3.14101 -0.00391 0.00113 3.13824 0.00331 3.14009 -3.13788 -0.00110 -0.00101 3.13746 -3.13797 0.00050 3.13837 -0.00021 0.00151 -3.13707 -0.00053 0.00249 -0.00011 -0.00075 0.00020 -0.00010 -0.00017 0.00014 -0.00013 -0.00033 -0.00031 -0.00027 -0.00098 -0.00102 -0.00026 0.00018 -0.00006 -0.00012 -0.00011 0.00009 0.00002 0.00006 -0.00001 -0.00005 -0.00012 -0.00022 0.00002 0.00015 0.00008 0.00010 0.00014 0.00046 -0.00060 -0.00071 0.00025 0.00046 -0.00030 -0.00088 0.00118 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00071 0.01076 0.00034 0.00046 -0.00034 -0.00229 0.00050 -0.00079 0.00037 0.00004 -0.00008 0.00019 -0.00212 -0.00211 0.00035 0.00050 -0.00079 0.00029 -0.00150 0.00300 -0.00149 0.00041 0.00143 -0.00184 -0.00244 -0.00159 -0.00296 0.00209 0.00336 0.00206 0.00034 -0.00066 0.00032 -0.00226 0.00140 0.00086 -0.00164 -0.00089 0.00253 0.00087 0.00132 0.00086 0.00131 -0.00090 -0.00144 -0.00091 -0.00145 0.00054 0.00048 0.00002 0.00054 0.00047 0.00002 -0.00010 -0.00024 -0.00055 -0.00069 0.00030 -0.00006 0.00084 0.00048 -0.00049 -0.00052 -0.00035 -0.00038 0.00032 0.00035 0.00067 0.00070 -0.00196 0.00370 -0.00019 -0.00219 0.00178 0.00189 -0.00098 0.00148 -0.00062 -0.00121 -0.00101 -0.00108 -0.00082 -0.00108 -0.00121 0.00052 0.00026 -0.00078 0.00092 -0.00178 0.00086 0.00046 -0.00129 0.00083 0.00078 -0.00062 0.00228 -0.00047 -0.00134 -0.00081 0.00057 0.00293 -0.00350 -0.00236 0.00024 0.00212 -0.00022 -0.00374 0.00397 -0.00134 -0.00090 -0.00118 -0.00075 0.00138 0.00110 0.00123 0.00096 0.00088 0.00039 0.00046 0.00102 0.00053 0.00060 0.00031 0.00087 -0.00013 0.00044 -0.00095 0.00004 -0.00068 0.00031 -0.00057 0.00018 -0.00115 -0.00040 0.00117 0.00044 0.00021 -0.00052 -0.00267 0.01446 0.00014 -0.00174 0.00144 -0.00039 -0.00048 0.00069 -0.00025 -0.00117 -0.00108 -0.00089 -0.00294 -0.00319 -0.00085 0.00101 -0.00053 -0.00048 -0.00058 0.00121 -0.00063 0.00087 0.00014 -0.00101 -0.00166 -0.00222 -0.00069 0.00161 0.00201 0.00124 0.00091 0.00227 -0.00317 -0.00462 0.00164 0.00298 -0.00186 -0.00464 0.00650 -0.00047 0.00042 -0.00033 0.00057 0.00047 -0.00034 0.00033 -0.00049 0.00143 0.00086 0.00049 0.00156 0.00100 0.00062 0.00021 0.00064 -0.00068 -0.00025 -0.00065 -0.00002 0.00016 0.00079 -0.00106 -0.00034 -0.00150 -0.00078 0.00149 0.00079 0.00088 0.00018 3.69321 3.42456 2.67916 2.68016 2.86890 2.66729 2.06879 2.66460 2.07048 2.08596 2.09206 2.08567 2.66800 2.66624 2.06766 2.06335 2.10267 2.11702 2.11212 2.09366 2.07740 2.11235 2.09171 2.07912 1.94752 1.93596 1.94365 1.87294 1.88656 1.87393 2.06552 2.12313 2.09453 2.09564 2.10786 2.07968 2.12943 2.06538 2.08837 0.00635 -3.13490 -3.11715 0.02478 -0.00605 3.13433 3.11729 -0.02552 -0.58113 1.50618 -2.69101 2.57913 -1.61675 0.46924 -3.14080 -0.00327 0.00045 3.13799 0.00266 3.14006 -3.13772 -0.00032 -0.00208 3.13712 -3.13947 -0.00028 3.13986 0.00058 0.00239 -3.13689 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002490 0.000439 0.009125 0.001717 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.387703e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 3 3 4 4 5 5 6 6 6 7 8 8 7 9 4 5 6 7 10 8 11 12 13 14 9 9 15 1.9558 1.8045 1.4177 1.4192 1.5174 1.4117 1.095 1.4097 1.0958 1.1045 1.1076 1.1042 1.4134 1.4126 1.0946 -DE/DX = -0.0005|-DE/DX = 0.0025|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.001|-DE/DX = -0.001|-DE/DX = -0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 4 4 5 3 3 7 3 3 8 3 3 3 12 12 13 1 1 4 5 5 9 2 2 7 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 5 6 6 7 10 10 8 11 11 12 13 14 13 14 14 4 9 9 9 15 15 7 8 8 118.1634 120.5045 121.324 121.049 119.8886 119.0624 120.9789 119.8383 119.1829 111.6799 111.0496 111.4029 107.2195 107.9768 107.2972 118.2936 121.5161 120.1898 120.3358 120.6772 118.9864 122.1144 118.6033 119.282 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0009|-DE/DX = 0.0012 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 5 5 6 6 4 4 6 6 4 4 4 5 5 5 3 3 10 10 3 3 11 11 1 1 4 4 5 5 15 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 7 10 7 10 8 11 8 11 12 13 14 12 13 14 1 9 1 9 9 15 9 15 2 8 2 8 2 7 2 0.3908 -179.641 -178.5807 1.3875 -0.3737 179.6032 178.589 -1.4342 -33.3778 86.2486 -154.2114 147.6836 -92.6899 26.8501 -179.9668 -0.2238 0.0648 179.8077 0.1897 179.9137 -179.7873 -0.0632 -0.058 179.7633 -179.7925 0.0288 179.8155 -0.0121 0.0867 -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 0 199.43189999999993 AuxInfo=1/0/N:6,5,8,4,3,7,9,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15BrClC3C3C3CC3C3C3HHHHHH/rB:;;s3;s3;s3;s1s4;s5;s2s7s8;s4;s5;s6;s6;s6;s8;/rC:;;;;;;;;;;;;;;; 0.000000 3.319301 0.000000 4.170469 4.518665 0.000000 2.845994 4.019419 1.404139 0.000000 4.704110 3.979270 1.406002 2.427369 0.000000 5.344273 6.010611 1.492064 2.509218 2.515895 0.000000 1.907512 2.729207 2.427433 1.397410 2.797114 3.793001 0.000000 4.206003 2.676631 2.429483 2.802370 1.393853 3.796645 2.426815 0.000000 2.900203 1.717718 2.801608 2.421561 2.418453 4.293622 1.398143 1.401573 0.000000 2.937993 4.891407 2.164288 1.091714 3.416801 2.714682 2.162801 3.894080 3.411986 0.000000 5.793726 4.828867 2.166810 3.416179 1.089653 2.728263 3.886762 2.152276 3.404824 4.318591 0.000000 5.349487 6.519128 2.164194 2.698043 3.385072 1.099271 4.068510 4.552160 4.822538 2.506149 3.705906 0.000000 5.732144 6.476686 2.145528 3.009355 3.065083 1.101412 4.267241 4.305726 4.789585 3.097191 3.195743 1.769019 0.000000 6.233185 6.507648 2.165915 3.401554 2.683159 1.098702 4.566540 4.058829 4.826890 3.727304 2.476588 1.764305 1.769185 0.000000 5.063069 2.805900 3.420801 3.893917 2.161675 4.675917 3.413985 1.091565 2.162868 4.985630 2.484583 5.499549 5.150202 4.762766 0.000000 1.3061386 0.7307280 0.4699562 -9.92287 -9.91800 -9.90057 -9.19450 -7.02000 -7.00638 -7.00557 -0.84635 -0.79116 -0.76793 -0.70623 -0.68397 -0.62613 -0.57323 -0.53691 -0.46962 -0.45217 -0.41970 -0.39445 -0.39319 -0.39188 -0.36695 -0.35827 -0.33326 -0.32395 -0.30104 -0.28506 -0.28270 -0.25356 -0.23244 -0.21663 -0.05650 -0.04848 -0.04595 0.02870 0.05150 0.05189 0.05951 0.08220 0.09436 0.11148 0.13456 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0.03720 0.03521 0.02094 -0.00400 0.01137 0.00359 0.00207 -0.00324 -0.01656 0.00785 0.00014 0.00302 -0.00161 -0.00081 0.00174 -0.00118 0.00182 0.00011 0.00376 -0.00015 0.00000 -0.00050 -0.00250 -0.01270 0.01241 -0.00282 -0.00943 -0.00478 -0.00368 0.02381 0.02259 -0.00304 0.11741 0.08904 0.00314 -0.01321 0.00546 0.03754 0.08895 0.12154 0.00092 0.00170 0.04186 -0.04123 -0.00041 -0.00023 -0.00462 0.00987 -0.11610 -0.28732 0.02322 0.13896 0.12978 -0.02178 0.09660 -0.57212 -0.62025 0.17004 -0.29878 0.30803 0.62466 -0.48858 -0.10748 -0.07926 -0.14021 -0.46558 -0.42437 1.33693 -0.36071 -0.64012 1.35330 0.20222 -2.43463 0.97826 0.51961 -0.80967 -0.73055 0.17719 -0.14960 0.23272 0.47481 -0.06204 0.05229 0.37305 0.45985 -0.06531 -2.36177 -1.77332 -0.53532 -1.77026 -0.38184 1.55501 0.29331 -0.01329 -0.86841 0.30246 0.73860 1.17023 -0.29031 -0.33632 1.92510 -0.96546 -1.08219 -0.75669 2.06654 -0.55910 -2.14261 3.15277 -0.00024 0.07984 0.00054 -0.10263 -0.26471 -0.05819 0.03894 -0.15355 -0.08523 -0.03168 0.01752 0.08070 -0.05762 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.21345 0.79082 1.18166 1.12882 1.35638 0.35607 0.32614 0.54434 0.01856 0.01515 0.02265 0.74382 1.22404 0.97446 1.00968 1.08999 0.92269 1.78482 1.80181 1.80226 0.22804 0.22687 0.22747 0.70362 0.91773 0.91616 0.54426 0.89415 0.95503 1.17439 0.81405 0.76253 0.34473 0.91253 0.92017 0.75930 -0.13614 -0.24920 0.20676 1.17435 0.81399 0.75302 0.52910 0.90046 0.94986 0.78284 0.01704 0.21030 0.22092 1.17436 0.81406 0.75351 0.53293 0.92969 0.92882 0.77063 0.14436 0.10773 0.24218 1.17415 0.81432 0.72436 0.72430 0.88297 0.93751 0.93144 0.14579 0.24785 0.23202 1.17443 0.81393 0.74102 0.66840 0.87844 0.85116 0.83916 0.03309 -0.10990 0.26924 1.17437 0.81406 0.75523 0.49407 0.91727 0.93675 0.77216 -0.03903 0.13898 0.22583 1.17432 0.81395 0.74767 0.62707 0.81867 0.93488 0.85940 -0.02411 -0.07027 0.24076 0.51356 0.22889 0.51759 0.23721 0.51146 0.25724 0.50859 0.24901 0.51194 0.25838 0.51281 0.22741 -3.1834 0.6193 0.0559 3.2435 -66.8399 -64.2078 -71.6435 0.4704 -0.1157 -0.0060 0.7239 3.3559 -4.0798 0.4704 -0.1157 -0.0060 -114.3215 41.8080 0.6861 -35.8663 9.6545 0.0491 -32.6259 11.5267 -0.6821 0.1761 -1611.1455 -801.3753 -91.2497 35.5281 -1.3137 38.1587 1.2355 -5.0160 -0.6150 -392.2567 -294.6077 -165.8306 -1.2707 1.5233 20.7281 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.43189999999993 AuxInfo=1/0/N:6,5,8,4,3,7,9,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15BrClC3C3C3CC3C3C3HHHHHH/rB:;;s3;s3;s3;s1s4;s5;s2s7s8;s4;s5;s6;s6;s6;s8;/rC:;;;;;;;;;;;;;;; 0.000000 3.397916 0.000000 4.248324 4.657642 0.000000 2.904336 4.130057 1.417672 0.000000 4.771066 4.095920 1.419197 2.433752 0.000000 5.438864 6.174813 1.517394 2.548757 2.560408 0.000000 1.955774 2.822390 2.463136 1.411675 2.815938 3.851802 0.000000 4.264097 2.773546 2.461875 2.814226 1.409678 3.857389 2.438490 0.000000 2.951739 1.804545 2.853633 2.448924 2.448292 4.370812 1.413401 1.412603 0.000000 2.970786 4.988746 2.180819 1.095010 3.431609 2.757044 2.166484 3.909139 3.434067 0.000000 5.866843 4.939830 2.182291 3.431759 1.095786 2.775024 3.911639 2.166641 3.434597 4.345784 0.000000 5.428401 6.672812 2.181870 2.729059 3.423289 1.104464 4.117054 4.605538 4.890652 2.540474 3.751223 0.000000 5.829190 6.639803 2.176400 3.055775 3.113617 1.107645 4.328656 4.367778 4.867267 3.151395 3.249860 1.780737 0.000000 6.323670 6.660352 2.178184 3.432101 2.714477 1.104165 4.616149 4.107402 4.892111 3.767005 2.510997 1.786555 1.781386 0.000000 5.117886 2.876102 3.455491 3.908794 2.181718 4.740374 3.425963 1.094610 2.166160 5.003658 2.502500 5.557748 5.216542 4.816114 0.000000 1.2522320 0.7032483 0.4516310 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= 109 110 110 110 110 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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= 2415 NPrTT= 11667 LenC2= 2319 LenP2D= 8292. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 111 RedAO= T EigKep= 7.53D-04 NBF= 111 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 111 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= 109 109 109 109 109 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -743.133498251044 -743.164354994850 -0.030856743806 -743.291579573516 -0.127224578666 -743.289782644650 0.001796928866 -743.310779092755 -0.020996448105 -743.312919378447 -0.002140285692 -743.312946096699 -0.000026718252 -743.312961896921 -0.000015800222 -743.312962243975 -0.000000347054 -743.312962393431 -0.000000149456 -743.312962394678 -0.000000001247 -743.312962395016 -0.000000000338 -743.312962395040 -0.000000000025 -743.312962395052 -0.000000000012 -743.312962395 14 7.321654970203e+02 -2.644010384663e+03 7.193559100227e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=20320043. IVT= 56875 IEndB= 56875 NGot= 939524096 MDV= 920144786 LenX= 920144786 LenY= 920132024 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= 6216 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.25242938e+00 2.43649594e-01 2.19889452e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 17 6 6 6 6 6 6 6 1 1 1 1 1 1 0.012643550 -0.012569818 -0.000009949 0.044700565 0.013179487 0.000109764 -0.004028168 -0.000120427 -0.001723084 -0.004201542 -0.003044252 -0.000219207 -0.004256156 0.002997839 -0.000125647 -0.013152898 -0.004542634 0.000134085 -0.004183909 -0.001347572 0.000508760 -0.000458786 0.006652883 0.000522141 -0.023509239 -0.002381222 -0.000146850 0.000274307 -0.001844073 -0.000304628 -0.002911918 0.002457555 -0.000312787 0.000414811 -0.003435864 -0.001081853 -0.002258756 -0.000827604 0.003551267 -0.001009952 0.003592525 -0.000819267 0.001938091 0.001233176 -0.000082744 0.044700565 0.008754645 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -743.319268448890 -743.319353263900 -0.000084815010 -743.319338752968 0.000014510932 -743.319372583212 -0.000033830244 -743.319373312771 -0.000000729559 -743.319373421371 -0.000000108600 -743.319373427791 -0.000000006419 -743.319373428370 -0.000000000579 -743.319373428594 -0.000000000225 -743.319373428630 -0.000000000036 -743.319373428622 0.000000000008 -743.319373429 11 7.316873379261e+02 -2.626746704043e+03 7.110176773565e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=20319640. IVT= 56875 IEndB= 56875 NGot= 939524096 MDV= 920144786 LenX= 920144786 LenY= 920132024 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= 6216 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 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 -100.712528 -9.980699 -9.977278 -9.938492 -9.932328 -9.929439 -9.925283 -9.907538 -9.191594 -7.017628 -7.003570 -7.002968 -0.829283 -0.778681 -0.760618 -0.705417 -0.683650 -0.629367 -0.570924 -0.537904 -0.466371 -0.447777 -0.418965 -0.391650 -0.390925 -0.388834 -0.360636 -0.360356 -0.333760 -0.324944 -0.295232 -0.283426 -0.281335 -0.253532 -0.234434 -0.221374 -0.063978 -0.060934 -0.055175 -0.001726 0.049760 0.051801 0.055288 0.074854 0.089647 0.106823 0.130452 0.141836 0.152379 0.157644 0.168133 0.183827 0.203776 0.236710 0.242570 0.255644 0.281877 0.285893 0.322184 0.334796 0.343144 0.348633 0.355063 0.365115 0.374772 0.384688 0.400748 0.401090 0.414705 0.416704 0.425676 0.431654 0.463060 0.492319 0.507303 0.525081 0.554922 0.601428 0.617390 0.683773 0.689579 0.699104 0.731686 0.748956 0.810366 0.883059 0.901975 0.942774 0.964224 0.977154 1.027977 1.063156 1.066875 1.110549 1.187281 1.237331 1.270961 1.401447 5.870754 5.896512 5.911055 7.599446 8.877445 22.254377 22.497968 22.548713 22.602543 22.637706 22.660365 22.760959 217.734238 137.016831 15.956225 15.956887 15.956696 15.954972 15.954198 15.955124 15.956116 21.398052 20.478586 20.497590 20.497904 1.741079 2.250351 0.901619 1.817332 1.431788 1.726477 1.440724 1.538095 1.379897 1.298556 1.355118 1.249986 1.005370 1.544492 1.130045 1.094076 1.567674 1.307115 1.754849 0.920551 2.020274 1.142265 1.200185 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0.05609 -0.03350 0.12051 -0.70459 0.33363 -0.21118 0.15937 -0.00546 -0.32290 0.13918 -0.23447 -0.10437 -1.39440 -0.34264 0.25491 -0.03702 -0.44962 -0.33761 -1.16162 1.81267 0.94907 -0.44010 0.56032 0.39951 0.15923 -0.00353 0.02920 0.01165 -0.25954 0.01698 -0.05656 0.00740 0.00407 -0.10709 0.11371 0.01009 -0.00326 -0.00582 -0.00002 -0.00041 -0.00001 0.00001 -0.00008 -0.00015 -0.00036 -0.00005 -0.00048 0.00011 0.00000 -0.00003 0.02913 -0.00089 -0.02829 -0.05664 0.04758 0.01387 0.11466 0.04339 0.07526 -0.00672 0.19986 0.09649 -0.00228 -0.00278 0.05507 -0.00457 -0.06511 0.13286 -0.00080 0.00047 0.01063 -0.01830 0.00079 -0.00044 -0.05345 0.00488 -0.00190 -0.03480 0.02061 -0.00158 -0.01221 -0.00071 0.02980 -0.02623 -0.04585 0.05060 -0.06378 0.02982 0.05672 -0.03890 -0.08249 -0.00763 -0.06192 -0.08274 -0.06216 -0.08863 0.06333 0.00264 0.03643 0.01145 -0.14635 -0.00224 -0.01762 -0.00589 -0.02131 0.04296 0.02820 -0.00031 0.00103 -0.03897 -0.00402 0.03748 0.03489 -0.06255 -0.19109 0.01255 -0.05703 -0.03035 -0.00277 0.05520 -0.00216 0.03588 0.00717 0.03151 -0.19315 -0.27858 0.04535 0.09182 -0.24247 0.44167 -0.13825 0.62116 -0.64748 -0.02901 0.66454 -0.93616 -0.00043 -0.00586 -0.01961 0.03615 0.03448 0.02146 -0.00322 0.01162 0.00266 0.00125 -0.00352 -0.01649 0.00745 0.00014 0.00288 -0.00139 -0.00084 0.00165 -0.00115 0.00203 0.00020 0.00388 -0.00025 -0.00001 -0.00047 0.00168 -0.01105 0.01351 0.00196 -0.00929 -0.00474 -0.00205 0.02132 0.02759 0.00200 0.12557 0.08375 -0.00356 -0.00860 0.02932 -0.00095 -0.10269 0.11354 -0.00133 0.00042 0.03817 -0.03517 0.00047 -0.00086 -0.12958 0.00975 -0.00218 -0.22470 0.04966 -0.00826 0.00060 -0.03518 0.12704 -0.59613 -0.63311 0.26951 -0.38871 0.27874 0.60728 -0.50148 -0.12292 -0.08222 -0.14185 -0.50352 -0.79761 -1.04522 -0.28415 -0.22031 1.29094 0.08388 -2.51062 0.50334 0.39855 -0.56765 -0.36231 0.82510 0.30320 0.65217 0.30656 -0.09402 0.03814 0.35328 0.48302 0.21276 -2.37710 -1.76720 0.19289 -1.91144 -0.23012 1.45555 0.26499 -0.31838 -0.79560 0.21443 0.73271 1.13669 -0.11415 -0.34281 1.94680 -1.11600 0.70576 -0.70926 2.03933 0.17520 -2.28702 3.16062 0.00163 0.08191 0.01701 -0.11736 -0.26987 -0.06193 0.03436 -0.15749 -0.07307 -0.02020 0.03106 0.08292 -0.05872 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.21490 0.78588 1.17342 1.12393 1.35729 0.36337 0.33575 0.55075 0.01861 0.01458 0.02307 0.74384 1.22401 0.97478 1.00993 1.09199 0.92431 1.78341 1.80158 1.80245 0.22861 0.22717 0.22769 0.67957 0.91130 0.91565 0.57789 0.91255 0.96935 1.17444 0.81407 0.76141 0.37428 0.90273 0.91168 0.75307 -0.13136 -0.23225 0.20887 1.17438 0.81401 0.75335 0.54218 0.89082 0.94765 0.77950 0.00634 0.20586 0.22687 1.17439 0.81409 0.75332 0.54505 0.92015 0.92403 0.76781 0.14115 0.10033 0.24606 1.17419 0.81434 0.72349 0.73184 0.87030 0.93412 0.92902 0.14615 0.24372 0.23131 1.17451 0.81396 0.74269 0.67602 0.86427 0.83568 0.83075 0.03149 -0.09303 0.26653 1.17439 0.81409 0.75598 0.50563 0.90709 0.93606 0.76845 -0.04536 0.13924 0.23045 1.17445 0.81398 0.74356 0.66961 0.78328 0.91913 0.84714 -0.01592 -0.07977 0.24179 0.51170 0.23320 0.51450 0.24464 0.50904 0.25986 0.50591 0.25150 0.50943 0.26219 0.51072 0.23080 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br Cl C C C C C C C H H H H H H 0.038447 -0.006081 0.463058 -0.340976 -0.386383 -0.798461 -0.142856 -0.186023 -0.097240 0.255105 0.240859 0.231104 0.242588 0.228378 0.258480 0.00000 -1.38904017e+00 2.38602965e-01 1.70129853e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5306 0.6065 0.0432 3.5826 -67.0609 -64.2244 -72.0647 0.3669 -0.1483 -0.0159 0.7224 3.5590 -4.2814 0.3669 -0.1483 -0.0159 -122.5687 42.1073 0.5085 -38.0629 9.0140 0.1316 -34.8121 11.5331 -0.9125 0.2500 -1688.2093 -823.0711 -92.2177 32.3289 -3.1874 34.7881 0.7443 -6.1739 -1.2827 -408.1577 -309.3019 -170.3852 -1.7589 1.3930 20.0151 0 -743.3193734 4.262E-9 0.001 0.5370846,2.6460207,-3.1831053,0.2727717,-0.1102353,-0.0118235 C01 [X(C7H6Br1Cl1)] -1.3890402 0.238603 0.017013 @ -0.000427438 0.000317467 -0.000002073 0.002333199 0.000884339 0.000038734 0.000688760 0.000728544 0.000043502 -0.000225887 0.000042718 0.000050121 -0.000416174 -0.001041171 0.000053665 -0.000809627 -0.000199344 -0.000102322 0.001552681 0.000130287 -0.000030414 0.001773328 0.000794960 -0.000041750 -0.005078512 -0.001742837 -0.000042696 0.000068594 0.000159968 0.000005935 0.000108514 -0.000075170 0.000004881 0.000162379 0.000281085 0.000141626 0.000244805 0.000108651 -0.000230110 0.000188501 -0.000163678 0.000110140 -0.000163122 -0.000225821 0.000000761 199.43189999999993 AuxInfo=1/0/N:6,5,8,4,3,7,9,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15BrClC3C3C3CC3C3C3HHHHHH/rB:;;s3;s3;s3;s1s4;s5;s2s7s8;s4;s5;s6;s6;s6;s8;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000284147 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H6BrCl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.43189999999993 0 1 AuxInfo=1/0/N:6,5,8,4,3,7,9,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15BrClC3C3C3CC3C3C3HHHHHH/rB:;;s3;s3;s3;s1s4;s5;s2s7s8;s4;s5;s6;s6;s6;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24549.inp" -scrdir="/scratch/" chk=000284147-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000284147 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 35 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 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 (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| 0.005076 0.001002 0.066812 0.018080 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.197061e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 440.7223559698 111 247 111 36 36 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.43189999999993 AuxInfo=1/0/N:6,5,8,4,3,7,9,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15BrClC3C3C3CC3C3C3HHHHHH/rB:;;s3;s3;s3;s1s4;s5;s2s7s8;s4;s5;s6;s6;s6;s8;/rC:;;;;;;;;;;;;;;; 0.000000 3.397915 0.000000 4.248324 4.657641 0.000000 2.904336 4.130056 1.417671 0.000000 4.771066 4.095919 1.419197 2.433752 0.000000 5.438863 6.174812 1.517394 2.548757 2.560408 0.000000 1.955773 2.822389 2.463136 1.411675 2.815939 3.851801 0.000000 4.264096 2.773546 2.461874 2.814225 1.409678 3.857388 2.438490 0.000000 2.951739 1.804544 2.853633 2.448924 2.448292 4.370811 1.413402 1.412602 0.000000 2.970787 4.988745 2.180820 1.095011 3.431610 2.757043 2.166484 3.909139 3.434068 0.000000 5.866842 4.939830 2.182291 3.431758 1.095786 2.775023 3.911639 2.166641 3.434596 4.345784 0.000000 5.428401 6.672811 2.181870 2.729059 3.423290 1.104464 4.117054 4.605538 4.890652 2.540474 3.751223 0.000000 5.829190 6.639803 2.176401 3.055775 3.113618 1.107646 4.328657 4.367778 4.867268 3.151395 3.249860 1.780737 0.000000 6.323670 6.660351 2.178184 3.432101 2.714478 1.104165 4.616149 4.107402 4.892111 3.767005 2.510997 1.786555 1.781386 0.000000 5.117885 2.876102 3.455490 3.908793 2.181717 4.740374 3.425963 1.094610 2.166159 5.003658 2.502500 5.557748 5.216542 4.816114 0.000000 C7H6BrCl C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.43189999999993 AuxInfo=1/0/N:6,5,8,4,3,7,9,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15BrClC3C3C3CC3C3C3HHHHHH/rB:;;s3;s3;s3;s1s4;s5;s2s7s8;s4;s5;s6;s6;s6;s8;/rC:;;;;;;;;;;;;;;; 1.2522324 0.7032484 0.4516311 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= 2415 NPrTT= 11667 LenC2= 2319 LenP2D= 8292. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 111 RedAO= T EigKep= 7.53D-04 NBF= 111 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 111 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= 109 109 109 109 109 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -743.156868511257 -743.180116535038 -0.023248023781 -743.297642252702 -0.117525717664 -743.293201786196 0.004440466506 -743.316148586462 -0.022946800266 -743.319300012133 -0.003151425672 -743.319332929797 -0.000032917664 -743.319352603397 -0.000019673600 -743.319353010607 -0.000000407210 -743.319353191061 -0.000000180454 -743.319353194383 -0.000000003322 -743.319353194810 -0.000000000428 -743.319353194863 -0.000000000053 -743.319353194865 -0.000000000002 -743.319353195 14 7.316875428296e+02 -2.626747268437e+03 7.110180164431e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=20319820. IVT= 57055 IEndB= 57055 NGot= 939524096 MDV= 920144606 LenX= 920144606 LenY= 920131844 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= 6216 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523831 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=20308792. 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= 6216 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 46 vectors produced by pass 0 Test12= 5.62D-15 2.08D-09 XBig12= 2.69D+02 9.06D+00. AX will form 46 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.62D-15 2.08D-09 XBig12= 5.05D+01 1.29D+00. 45 vectors produced by pass 2 Test12= 5.62D-15 2.08D-09 XBig12= 6.17D-01 1.58D-01. 45 vectors produced by pass 3 Test12= 5.62D-15 2.08D-09 XBig12= 1.03D-03 3.88D-03. 34 vectors produced by pass 4 Test12= 5.62D-15 2.08D-09 XBig12= 1.25D-07 4.96D-05. 7 vectors produced by pass 5 Test12= 5.62D-15 2.08D-09 XBig12= 1.29D-11 4.07D-07. 1 vectors produced by pass 6 Test12= 5.62D-15 2.08D-09 XBig12= 1.79D-15 8.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 223 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.976 0.571 107.172 -0.314 -0.261 41.089 258.802 -2.060 204.307 -0.417 -0.485 59.115 (Enter /mnt/data/applications/G09/g09/l716.exe) PT348.100S 2018-03-30T05:35:55.000+02:00 -100.71253 -9.98069 -9.97727 -9.93848 -9.93232 -9.92943 -9.92527 -9.90754 -9.19159 -7.01763 -7.00357 -7.00297 -0.82928 -0.77868 -0.76061 -0.70541 -0.68364 -0.62937 -0.57092 -0.53790 -0.46636 -0.44777 -0.41896 -0.39165 -0.39092 -0.38883 -0.36063 -0.36035 -0.33376 -0.32494 -0.29523 -0.28342 -0.28133 -0.25353 -0.23443 -0.22137 -0.06396 -0.06093 -0.05517 -0.00172 0.04975 0.05175 0.05530 0.07485 0.08968 0.10682 0.13045 0.14184 0.15238 0.15765 0.16813 0.18383 0.20376 0.23672 0.24256 0.25564 0.28197 0.28598 0.32222 0.33478 0.34317 0.34863 0.35505 0.36512 0.37478 0.38468 0.40076 0.40113 0.41474 0.41674 0.42568 0.43164 0.46303 0.49231 0.50729 0.52508 0.55493 0.60142 0.61736 0.68379 0.68959 0.69905 0.73167 0.74895 0.81038 0.88306 0.90198 0.94277 0.96425 0.97712 1.02796 1.06317 1.06688 1.11056 1.18726 1.23734 1.27097 1.40144 5.87071 5.89651 5.91104 7.59945 8.87744 22.25439 22.49798 22.54872 22.60255 22.63771 22.66038 22.76097 217.73424 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br Cl C C C C C C C H H H H H H 0.038440 -0.006070 0.463199 -0.340928 -0.386438 -0.798555 -0.142789 -0.186009 -0.097377 0.255074 0.240864 0.231118 0.242590 0.228395 0.258484 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Br Cl C C C C C C C 0.038440 -0.006070 0.463199 -0.085854 -0.145574 -0.096452 -0.142789 0.072476 -0.097377 0.00000 -1.39717128e+00 -1.84957171e-01 2.13964870e-02 1.41975758e+02 5.70872810e-01 1.07172216e+02 -3.13954346e-01 -2.61285891e-01 4.10885351e+01 -8.4722 -0.0013 0.0001 0.0002 9.1003 11.0589 73.5088 100.4033 150.0664 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 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 73.1854 100.3879 150.0633 157.7583 212.8393 298.7475 318.3480 377.2707 417.9614 437.8338 540.3554 613.7799 658.1055 693.4933 817.3829 827.2801 883.7773 955.6820 993.8380 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