Gaussian 09 GINC-KIMIK2024 CBGUSER 000015034 EM64L-G09RevD.01 19-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 250.8706031999999 0 1 AuxInfo=1/0/N:9,8,5,7,4,6,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12BrBrFC3C3C3C3C3C3HHH/rB:;;s1;s4;s3s4;s2s5;s6;s7s8;s5;s8;s9;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30359.inp" -scrdir="/scratch/" chk=000015034.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000015034 1 2 3 4 5 6 7 8 9 10 11 12 79 79 19 12 12 12 12 12 12 1 1 1 78.9183361 78.9183361 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 4 5 5 6 7 8 8 9 4 7 6 5 6 7 10 8 9 9 11 12 1.8908 1.8899 1.3407 1.395 1.395 1.3949 1.0879 1.3949 1.3949 1.3948 1.086 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 5 4 4 7 3 3 4 2 2 5 6 6 9 7 7 8 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 5 6 6 7 10 10 4 8 8 5 9 9 9 11 11 8 12 12 119.6945 120.3079 119.9975 119.992 120.0288 119.9792 120.85 119.1425 120.0075 120.0285 119.97 120.0015 119.9927 119.9841 120.0232 120.0088 120.925 119.0662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 6 6 1 1 5 5 4 4 10 10 3 3 4 4 2 2 5 5 6 6 11 11 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 7 10 7 10 3 8 3 8 2 9 2 9 9 11 9 11 8 12 8 12 7 12 7 12 -179.9204 0.0633 0.0 179.9837 -0.1102 179.92 179.9699 0.0 179.9813 0.0 -0.0024 -179.9837 -179.9704 0.0255 0.0 179.9959 -179.9813 0.0123 0.0 179.9935 0.0 -179.9936 -179.9959 0.0104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 64 100 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 12 12 12 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= 1711 NPrTT= 8424 LenC2= 1694 LenP2D= 6444. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 98 RedAO= T EigKep= 6.34D-04 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02155 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.14948 0.16001 0.16025 0.16859 0.19582 0.20674 0.22499 0.24960 0.25001 0.25020 0.25799 0.35108 0.35226 0.35298 0.41948 0.42623 0.43094 0.46479 0.46505 0.48469 0.49594 RFO step: Lambda=-8.49574731D-07. 1 2 0.00031887 0.00000019 0.00000013 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.67352 3.70107 2.64243 2.66794 2.66502 2.66719 2.06420 2.65639 2.66657 2.66750 2.06680 2.06484 2.09849 2.09873 2.08597 2.07343 2.09737 2.11238 2.09249 2.07149 2.11920 2.07330 2.08364 2.12624 2.08548 2.08160 2.11610 2.07604 2.10791 2.09924 3.14153 -0.00006 -0.00004 3.14156 0.00007 -3.14151 -3.14155 0.00006 -3.14158 0.00000 0.00001 3.14159 3.14157 0.00000 -0.00003 3.14158 -3.14158 -0.00001 0.00003 3.14159 -0.00001 -3.14157 3.14157 0.00000 -0.00021 -0.00002 0.00018 0.00020 0.00004 0.00000 0.00005 0.00003 0.00003 0.00000 -0.00007 0.00003 0.00004 0.00025 -0.00029 0.00017 -0.00005 -0.00012 -0.00006 -0.00016 0.00022 0.00005 0.00000 -0.00006 -0.00008 0.00007 0.00001 0.00004 0.00000 -0.00004 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 -0.00023 0.00019 0.00053 0.00004 -0.00019 -0.00009 -0.00009 -0.00016 -0.00015 0.00005 -0.00005 -0.00007 0.00005 0.00005 -0.00010 -0.00022 0.00013 0.00008 -0.00014 -0.00019 0.00033 -0.00018 -0.00013 0.00032 -0.00020 -0.00001 0.00020 -0.00013 -0.00006 0.00019 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00102 -0.00021 0.00019 0.00040 0.00021 0.00003 0.00021 0.00015 0.00014 -0.00003 -0.00015 0.00014 0.00013 0.00099 -0.00112 0.00080 -0.00018 -0.00062 -0.00019 -0.00060 0.00080 0.00026 0.00007 -0.00033 -0.00029 0.00037 -0.00008 0.00014 0.00012 -0.00026 0.00005 0.00005 0.00004 0.00004 -0.00005 -0.00006 -0.00004 -0.00006 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00003 -0.00001 -0.00125 -0.00002 0.00072 0.00043 0.00002 -0.00006 0.00012 0.00000 -0.00002 0.00002 -0.00020 0.00007 0.00018 0.00104 -0.00123 0.00058 -0.00005 -0.00053 -0.00034 -0.00079 0.00113 0.00008 -0.00007 -0.00001 -0.00048 0.00036 0.00012 0.00001 0.00005 -0.00007 0.00004 0.00004 0.00004 0.00003 -0.00004 -0.00006 -0.00004 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00003 -0.00001 3.67227 3.70105 2.64315 2.66837 2.66503 2.66713 2.06432 2.65638 2.66655 2.66752 2.06660 2.06491 2.09867 2.09977 2.08474 2.07401 2.09733 2.11185 2.09215 2.07070 2.12033 2.07338 2.08358 2.12623 2.08500 2.08196 2.11622 2.07606 2.10796 2.09917 3.14157 -0.00002 0.00000 3.14159 0.00003 -3.14157 -3.14158 0.00001 -3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00001 0.00000 -3.14158 0.00000 3.14159 -3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000295 0.000088 0.001195 0.000319 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.787189e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 4 5 5 6 7 8 8 9 4 7 6 5 6 7 10 8 9 9 11 12 1.9439 1.9585 1.3983 1.4118 1.4103 1.4114 1.0923 1.4057 1.4111 1.4116 1.0937 1.0927 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 1 1 5 4 4 7 3 3 4 2 2 5 6 6 9 7 7 8 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 5 6 6 7 10 10 4 8 8 5 9 9 9 11 11 8 12 12 120.2346 120.2481 119.5173 118.7987 120.1707 121.0306 119.8909 118.6877 121.4214 118.7912 119.384 121.8247 119.4894 119.2668 121.2438 118.9485 120.7742 120.2773 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 1 1 6 6 1 1 5 5 4 4 10 10 3 3 4 4 2 2 5 5 6 6 11 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 7 10 7 10 3 8 3 8 2 9 2 9 9 11 9 11 8 12 8 12 7 12 7 179.9962 -0.0037 -0.0022 179.9979 0.0041 -179.9952 -179.9975 0.0032 -179.9995 -0.0001 0.0004 -180.0002 179.9989 -0.0002 -0.0017 179.9991 -179.999 -0.0007 0.0015 -180.0002 -0.0006 180.0011 -180.0015 -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 0 250.8706031999999 AuxInfo=1/0/N:9,8,5,7,4,6,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12BrBrFC3C3C3C3C3C3HHH/rB:;;s1;s4;s3s4;s2s5;s6;s7s8;s5;s8;s9;/rC:;;;;;;;;;;;; 0.000000 5.685763 0.000000 3.074595 6.020148 0.000000 1.890834 4.161723 2.379391 0.000000 2.852085 2.855878 3.645984 1.394955 0.000000 2.860659 4.679568 1.340700 1.394971 2.416117 0.000000 4.159421 1.889878 4.130289 2.416023 1.394940 2.789690 0.000000 4.165350 4.161083 2.358932 2.416165 2.789990 1.394871 2.416045 0.000000 4.680560 2.855046 3.632425 2.789742 2.416110 2.415805 1.394922 1.394763 0.000000 2.960165 2.966587 4.530781 2.155992 1.087895 3.402232 2.155450 3.877884 3.401875 0.000000 5.014441 5.009094 2.600729 3.400183 3.875993 2.153874 3.400329 1.086003 2.154193 4.963888 0.000000 5.767511 2.982102 4.501066 3.876678 3.407358 3.394568 2.164716 2.144803 1.087039 4.308127 2.466271 0.000000 1.5511390 0.3468096 0.2834376 -9.94038 -9.94001 -1.15865 -0.84365 -0.79836 -0.76903 -0.70818 -0.68941 -0.59846 -0.57012 -0.51699 -0.48100 -0.45381 -0.43550 -0.42759 -0.41102 -0.37605 -0.36811 -0.36543 -0.33222 -0.31580 -0.28540 -0.27376 -0.26905 -0.24622 -0.22852 -0.07187 -0.06174 -0.06065 -0.03224 0.02905 0.03494 0.04063 0.05333 0.05609 0.05710 0.07849 0.08904 0.11944 0.13963 0.16248 0.18790 0.18992 0.20782 0.26410 0.26742 0.30924 0.31954 0.32562 0.33637 0.34444 0.35782 0.37008 0.37242 0.37481 0.38155 0.38920 0.39716 0.40446 0.40612 0.42830 0.44820 0.46616 0.47854 0.49204 0.53712 0.55587 0.60088 0.60951 0.68305 0.73523 0.76345 0.87447 0.88541 0.89048 0.93984 0.95667 0.98017 1.00694 1.09693 1.14037 1.24141 1.37819 1.93950 7.15574 8.35568 22.22540 22.46844 22.52779 22.59557 22.64284 22.75384 52.97764 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 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 -24.30481 -10.01660 -9.98264 -9.97822 -9.94443 -9.94038 -9.94001 -1.15865 -0.84365 -0.79836 -0.76903 -0.70818 -0.68941 -0.59846 -0.57012 -0.51699 -0.48100 -0.45381 -0.43550 -0.42759 -0.41102 -0.37605 -0.36811 -0.36543 -0.33222 -0.31580 -0.28540 -0.27376 -0.26905 -0.24622 -0.22852 -0.07187 -0.06174 -0.06065 -0.03224 0.02905 0.03494 0.04063 0.05333 0.05609 0.05710 0.07849 0.08904 0.11944 0.13963 0.16248 0.18790 0.18992 0.20782 0.26410 0.26742 0.30924 0.31954 0.32562 0.33637 0.34444 0.35782 0.37008 0.37242 0.37481 0.38155 0.38920 0.39716 0.40446 0.40612 0.42830 0.44820 0.46616 0.47854 0.49204 0.53712 0.55587 0.60088 0.60951 0.68305 0.73523 0.76345 0.87447 0.88541 0.89048 0.93984 0.95667 0.98017 1.00694 1.09693 1.14037 1.24141 1.37819 1.93950 7.15574 8.35568 22.22540 22.46844 22.52779 22.59557 22.64284 22.75384 52.97764 0.00003 -0.00030 0.00021 -0.00022 -0.00018 -0.00041 0.00003 0.00544 0.16075 0.34322 0.30634 -0.23998 -0.18943 0.09146 -0.13000 0.08362 -0.00378 0.08577 0.00012 -0.05029 -0.11660 -0.04367 0.00005 0.02072 0.02462 0.00001 0.00000 0.00370 -0.00126 -0.00001 0.00001 0.00066 0.00551 -0.16002 0.13891 0.03074 -0.00003 -0.00001 0.02368 0.00366 0.00007 -0.00017 -0.02215 -0.03246 -0.01936 0.01271 -0.12062 -0.02874 0.00744 0.08822 -0.00014 -0.08869 -0.00009 -0.02915 0.00010 -0.06794 0.03660 -0.00021 -0.12956 -0.05347 0.03135 -0.01490 -0.00011 -0.05926 -0.03037 0.00007 -0.00105 -0.00009 -0.00029 0.05993 -0.03665 0.01180 -0.03456 -0.00088 0.08932 0.06923 -0.11214 0.02722 0.00377 0.00029 0.05997 -0.03300 -0.02867 -0.03334 0.00685 -0.01248 -0.02032 0.00509 0.00378 -1.57183 -1.73755 0.04374 0.02553 0.03879 0.02841 0.02352 -0.01836 -0.00063 -0.00006 0.00214 0.00050 -0.00002 0.00147 0.00066 -0.00022 0.01635 0.07546 0.19384 0.20442 -0.18444 -0.16468 0.10985 -0.14028 0.09489 -0.00440 0.08729 0.00004 -0.07418 -0.11721 -0.04454 -0.00001 0.01189 0.01340 -0.00004 -0.00011 0.01681 0.01067 -0.00004 0.00011 0.00178 0.01566 -0.45155 0.41241 0.02462 0.00011 -0.10905 0.13647 0.09102 0.00100 -0.00109 -0.14812 -0.03712 0.11365 -0.33204 -0.52239 -0.27633 0.04210 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0.00013 0.34052 0.75556 -0.01702 0.08559 0.36584 -1.19758 0.33196 0.89010 -0.00152 -0.17941 0.00485 1.44055 0.00080 -2.28498 -0.72330 0.00046 0.35096 0.06546 0.55748 -1.07366 -0.00598 0.58368 0.62339 -0.00091 -0.16049 -0.00002 0.00538 -1.43766 -1.54897 1.05710 2.05682 -2.71522 -0.51328 -0.32025 -0.73590 0.12500 -0.12156 0.00222 -0.93459 1.01372 -1.19746 1.17778 0.40041 3.09657 -1.77619 -3.20492 -0.47592 -0.78103 0.57854 -0.08114 -0.13947 -0.07773 -0.02833 0.01997 -0.07409 -0.05157 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 F 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 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 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 F 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 1.21394 0.79447 1.15761 1.14650 1.36110 0.32510 0.33100 0.53743 0.01348 0.01806 0.01819 1.21316 0.79495 0.96383 1.34814 1.36157 0.17573 0.49739 0.54240 0.00897 0.02371 0.01774 1.13094 0.86133 1.02619 0.90862 1.14117 1.40608 1.39320 0.32248 0.46935 0.49184 1.17438 0.81404 0.73996 0.69584 0.88155 0.86069 0.85049 0.08892 0.01861 0.29380 1.17434 0.81402 0.75595 0.49001 0.89311 0.95959 0.78415 -0.12437 0.16706 0.19230 1.17438 0.81399 0.78043 0.22878 0.73653 0.94490 0.86077 0.01796 -0.17807 0.16537 1.17441 0.81403 0.74585 0.65661 0.80484 0.94032 0.83364 -0.05588 0.05772 0.27575 1.17432 0.81414 0.75478 0.51441 0.91427 0.94571 0.78682 0.01355 0.17433 0.24656 1.17436 0.81410 0.75665 0.49230 0.93509 0.92391 0.77292 0.03567 0.01379 0.21395 0.51101 0.21452 0.51151 0.21798 0.51448 0.22646 -1.0689 0.9563 -0.0013 1.4342 -74.1057 -62.7951 -71.7855 -1.8984 -0.0019 -0.0019 -4.5436 6.7670 -2.2234 -1.8984 -0.0019 -0.0019 30.7496 80.6006 0.0388 11.6562 18.7812 -0.0042 16.5489 25.0100 0.0002 0.0093 -1859.1989 -708.3044 -88.9639 47.7255 0.0343 50.0363 -0.0520 0.0439 -0.0460 -419.5314 -340.9372 -150.9331 0.0090 -0.0125 24.9255 0 0 0 0 0 0 0 0 0 0 0 0 250.8706031999999 AuxInfo=1/0/N:9,8,5,7,4,6,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12BrBrFC3C3C3C3C3C3HHH/rB:;;s1;s4;s3s4;s2s5;s6;s7s8;s5;s8;s9;/rC:;;;;;;;;;;;; 0.000000 5.813404 0.000000 3.121495 6.143364 0.000000 1.943943 4.234828 2.430971 0.000000 2.921651 2.913859 3.716580 1.411811 0.000000 2.920578 4.745088 1.398315 1.410265 2.438025 0.000000 4.234822 1.958520 4.184844 2.430056 1.411418 2.786575 0.000000 4.246975 4.241324 2.412137 2.455974 2.838824 1.405700 2.431449 0.000000 4.779757 2.922154 3.702946 2.835892 2.466522 2.433539 1.411086 1.411582 0.000000 3.030177 3.020332 4.603201 2.176349 1.092326 3.430450 2.185128 3.931150 3.456711 0.000000 5.081460 5.110825 2.625812 3.437128 3.932230 2.162265 3.434210 1.093702 2.188671 5.024538 0.000000 5.872426 3.030007 4.586533 3.928551 3.455337 3.426803 2.182403 2.177566 1.092669 4.358590 2.529788 0.000000 1.5016872 0.3323196 0.2721037 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= 98 98 98 98 98 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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= 1711 NPrTT= 8424 LenC2= 1694 LenP2D= 6416. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 98 RedAO= T EigKep= 7.21D-04 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 98 98 98 98 98 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -356.500027640626 -356.519039110967 -0.019011470341 -356.600410322933 -0.081371211966 -356.604846819242 -0.004436496309 -356.613922861594 -0.009076042352 -356.614097941025 -0.000175079432 -356.614112436659 -0.000014495634 -356.614113610037 -0.000001173378 -356.614113931470 -0.000000321432 -356.614113959615 -0.000000028145 -356.614113961263 -0.000000001649 -356.614113961299 -0.000000000036 -356.614113961311 -0.000000000012 -356.614113961 13 3.377145832031e+02 -1.544262960932e+03 4.897829975189e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736530. IVT= 48562 IEndB= 48562 NGot= 939524096 MDV= 927707009 LenX= 927707009 LenY= 927696964 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.20554101e-01 3.76219486e-01 -5.17815903e-04 1 2 3 4 5 6 7 8 9 10 11 12 35 35 9 6 6 6 6 6 6 1 1 1 0.016318047 -0.014963880 0.000022190 -0.023660036 -0.007254182 0.000004089 0.042484333 0.011793001 -0.000019034 -0.001857171 -0.000091065 -0.000063517 -0.005458659 -0.012551576 0.000004558 -0.031296369 -0.003353495 0.000054344 0.010140956 0.003688303 0.000005204 0.001590262 0.007577007 0.000007900 -0.007557465 0.011757064 -0.000016461 0.000155406 -0.003834055 0.000000942 0.003037004 0.004790941 -0.000000025 -0.003896307 0.002441936 -0.000000189 0.042484333 0.011386999 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -356.620613505061 -356.620636781876 -0.000023276815 -356.620637523506 -0.000000741630 -356.620648563059 -0.000011039553 -356.620648866767 -0.000000303708 -356.620648898243 -0.000000031476 -356.620648901230 -0.000000002987 -356.620648901285 -0.000000000056 -356.620648901304 -0.000000000018 -356.620648901304 0.000000000000 -356.620648901 10 3.372274377178e+02 -1.531614643236e+03 4.837841474131e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736530. IVT= 48562 IEndB= 48562 NGot= 939524096 MDV= 927707009 LenX= 927707009 LenY= 927696964 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= 4851 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 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 -24.298487 -10.022025 -9.993065 -9.988878 -9.953776 -9.949998 -9.949681 -1.129941 -0.837279 -0.787272 -0.763393 -0.710156 -0.690803 -0.597130 -0.568360 -0.509943 -0.473979 -0.448414 -0.430323 -0.420325 -0.413352 -0.371533 -0.362313 -0.361662 -0.334718 -0.311297 -0.285204 -0.273729 -0.269858 -0.249773 -0.233326 -0.080770 -0.079236 -0.069575 -0.051236 0.026612 0.032866 0.034587 0.048857 0.054187 0.056652 0.067499 0.071038 0.111129 0.131759 0.156272 0.179877 0.182210 0.198606 0.255750 0.265511 0.308892 0.317069 0.317652 0.335262 0.337770 0.353001 0.364561 0.367337 0.369102 0.373713 0.376423 0.392032 0.394168 0.406336 0.431820 0.447369 0.466499 0.472562 0.483941 0.534179 0.536199 0.571461 0.601393 0.677953 0.725606 0.754162 0.876893 0.881943 0.884729 0.929583 0.952368 0.972563 0.999975 1.087818 1.134678 1.233992 1.366969 1.922840 6.897041 8.036507 22.217458 22.455141 22.521082 22.579110 22.627138 22.727545 52.972547 37.167488 15.957168 15.956746 15.957541 15.954473 15.954927 15.955184 3.662068 1.415930 0.845247 0.942070 1.452216 1.608807 1.496846 1.744025 1.887769 1.479289 1.555947 1.404550 1.948277 1.161234 1.957872 1.572335 1.267722 2.400526 0.951468 1.090299 0.762269 0.768710 1.011251 1.323466 1.471866 1.421538 1.665615 1.501382 0.957270 0.892208 0.402437 0.430180 0.349268 0.224797 1.637039 1.386586 1.310201 1.269377 1.293077 1.138589 1.227417 1.256942 1.292378 1.260139 1.161776 1.355080 1.329129 1.362503 1.566352 1.919857 1.470156 1.465603 1.813799 1.682556 2.383932 1.466447 2.035978 1.747369 1.084277 1.273443 1.057176 1.399368 2.164849 1.982198 2.468940 3.213752 2.048853 1.905434 2.191437 2.036564 2.912682 2.982500 3.374225 2.946491 2.814461 3.005750 3.085742 3.297127 2.634390 2.637483 2.823580 6.443793 3.217865 3.503366 57.393651 57.399920 57.402473 57.387816 57.393012 57.381491 135.434311 3.372274377178D+02 PT215.400S 2017-04-19T19:59:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br F C C C C C C H H H 0.083132 0.052420 -0.151199 -0.418272 -0.106165 0.454973 -0.247302 -0.338895 -0.132742 0.274477 0.270514 0.259058 0.00000 -9.95000 -9.94968 -1.12994 -0.83728 -0.78727 -0.76339 -0.71016 -0.69080 -0.59713 -0.56836 -0.50994 -0.47398 -0.44841 -0.43032 -0.42033 -0.41335 -0.37153 -0.36231 -0.36166 -0.33472 -0.31130 -0.28520 -0.27373 -0.26986 -0.24977 -0.23333 -0.08077 -0.07924 -0.06958 -0.05124 0.02661 0.03287 0.03459 0.04886 0.05419 0.05665 0.06750 0.07104 0.11113 0.13176 0.15627 0.17988 0.18221 0.19861 0.25575 0.26551 0.30889 0.31707 0.31765 0.33526 0.33777 0.35300 0.36456 0.36734 0.36910 0.37371 0.37642 0.39203 0.39417 0.40634 0.43182 0.44737 0.46650 0.47256 0.48394 0.53418 0.53620 0.57146 0.60139 0.67795 0.72561 0.75416 0.87689 0.88194 0.88473 0.92958 0.95237 0.97256 0.99997 1.08782 1.13468 1.23399 1.36697 1.92284 6.89704 8.03651 22.21746 22.45514 22.52108 22.57911 22.62714 22.72755 52.97255 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 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 -24.29849 -10.02203 -9.99307 -9.98888 -9.95378 -9.95000 -9.94968 -1.12994 -0.83728 -0.78727 -0.76339 -0.71016 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-0.12810 -0.08407 -0.02934 0.00954 -0.08174 -0.05287 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 F 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 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 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 F 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 1.21574 0.78869 1.14244 1.14566 1.36203 0.32906 0.34318 0.54336 0.01350 0.01811 0.01848 1.21511 0.78691 0.95292 1.34277 1.36120 0.19083 0.50806 0.55280 0.00860 0.02363 0.01871 1.13099 0.86130 1.02792 0.91750 1.11744 1.40206 1.39539 0.34446 0.47803 0.50132 1.17446 0.81406 0.74010 0.70648 0.86279 0.84699 0.83940 0.09529 0.01404 0.28692 1.17438 0.81406 0.75698 0.50961 0.88195 0.95654 0.77923 -0.11135 0.16269 0.20004 1.17448 0.81400 0.77849 0.29256 0.71396 0.93093 0.85408 0.00987 -0.18783 0.17651 1.17452 0.81404 0.74785 0.66344 0.77549 0.92728 0.82493 -0.01079 0.03251 0.27019 1.17436 0.81416 0.75508 0.52830 0.90457 0.94141 0.78121 0.01407 0.16290 0.24624 1.17439 0.81413 0.75697 0.51140 0.92795 0.91606 0.76911 0.03836 0.02048 0.21885 0.50768 0.21461 0.50700 0.22250 0.51057 0.22827 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br F C C C C C C H H H 0.079755 0.038470 -0.176418 -0.380537 -0.124135 0.442947 -0.219464 -0.322308 -0.147686 0.277712 0.270504 0.261159 0.00000 -4.71958480e-01 3.75893365e-01 -7.25451213e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1996 0.9554 -0.0002 1.5336 -75.0750 -62.4188 -72.2522 -2.3804 0.0007 -0.0021 -5.1596 7.4965 -2.3369 -2.3804 0.0007 -0.0021 30.6989 82.6743 -0.0102 11.7543 18.5117 -0.0010 16.7270 25.6929 -0.0046 0.0006 -1938.5733 -727.8576 -90.0153 46.0651 -0.0225 51.4810 0.0590 -0.0337 0.0848 -433.7755 -355.8994 -155.6483 0.0170 -0.0031 25.8833 0 -356.6206489 6.116E-9 1.928E-4 -3.8360588,5.5734776,-1.7374188,-1.7698051,0.0005253,-0.0015287 C01 [X(C6H3Br2F1)] -0.4719585 0.3758934 -0.0000725 @ -0.000211024 0.000076618 -0.000001437 0.000010231 0.000051077 -0.000000158 0.000164792 0.000061736 0.000000976 0.000717052 -0.000368273 -0.000000318 -0.000104468 0.000294794 0.000000380 -0.000560527 -0.000152823 0.000001692 -0.000168257 -0.000131937 0.000000286 0.000158356 0.000273962 -0.000001510 0.000078066 -0.000064040 -0.000001748 -0.000072188 -0.000031894 0.000000964 -0.000021636 -0.000062420 0.000000147 0.000009604 0.000053201 0.000000727 250.8706031999999 AuxInfo=1/0/N:9,8,5,7,4,6,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12BrBrFC3C3C3C3C3C3HHH/rB:;;s1;s4;s3s4;s2s5;s6;s7s8;s5;s8;s9;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000015034 EM64L-G09RevD.01 19-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C6H3Br2F)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.8706031999999 0 1 AuxInfo=1/0/N:9,8,5,7,4,6,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12BrBrFC3C3C3C3C3C3HHH/rB:;;s1;s4;s3s4;s2s5;s6;s7s8;s5;s8;s9;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30676.inp" -scrdir="/scratch/" chk=000015034-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 000015034 1 2 3 4 5 6 7 8 9 10 11 12 79 79 19 12 12 12 12 12 12 1 1 1 78.9183361 78.9183361 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 0 0 0 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 (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| 0.000815 0.000209 0.001684 0.000578 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -1.470375e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 353.9823955669 98 218 98 31 31 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 250.8706031999999 AuxInfo=1/0/N:9,8,5,7,4,6,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12BrBrFC3C3C3C3C3C3HHH/rB:;;s1;s4;s3s4;s2s5;s6;s7s8;s5;s8;s9;/rC:;;;;;;;;;;;; 0.000000 5.813404 0.000000 3.121496 6.143364 0.000000 1.943944 4.234828 2.430971 0.000000 2.921652 2.913858 3.716581 1.411812 0.000000 2.920579 4.745087 1.398315 1.410265 2.438025 0.000000 4.234823 1.958519 4.184844 2.430057 1.411418 2.786575 0.000000 4.246975 4.241324 2.412137 2.455974 2.838824 1.405699 2.431449 0.000000 4.779758 2.922154 3.702946 2.835891 2.466521 2.433538 1.411086 1.411582 0.000000 3.030177 3.020331 4.603201 2.176349 1.092325 3.430450 2.185128 3.931149 3.456710 0.000000 5.081461 5.110825 2.625812 3.437128 3.932231 2.162265 3.434210 1.093702 2.188671 5.024539 0.000000 5.872427 3.030007 4.586533 3.928551 3.455337 3.426802 2.182403 2.177566 1.092669 4.358590 2.529787 0.000000 C6H3Br2F C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 250.8706031999999 AuxInfo=1/0/N:9,8,5,7,4,6,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12BrBrFC3C3C3C3C3C3HHH/rB:;;s1;s4;s3s4;s2s5;s6;s7s8;s5;s8;s9;/rC:;;;;;;;;;;;; 1.5016868 0.3323196 0.2721037 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= 1711 NPrTT= 8424 LenC2= 1694 LenP2D= 6416. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 98 RedAO= T EigKep= 7.21D-04 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 98 98 98 98 98 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -356.519905806453 -356.534000413883 -0.014094607430 -356.607822153634 -0.073821739751 -356.611064526918 -0.003242373284 -356.620517155663 -0.009452628745 -356.620672409376 -0.000155253713 -356.620689179141 -0.000016769764 -356.620691074155 -0.000001895015 -356.620691381051 -0.000000306896 -356.620691419352 -0.000000038301 -356.620691420805 -0.000000001452 -356.620691420835 -0.000000000031 -356.620691420841 -0.000000000005 -356.620691421 13 3.372276889183e+02 -1.531615157695e+03 4.837843817894e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12736686. IVT= 48718 IEndB= 48718 NGot= 939524096 MDV= 927706853 LenX= 927706853 LenY= 927696808 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523874 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12713234. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 2.86D+02 7.30D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 6.40D+01 2.17D+00. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 1.13D+00 3.10D-01. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 2.16D-03 6.26D-03. 34 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 3.52D-07 7.79D-05. 8 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 6.49D-11 1.53D-06. 2 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 8.87D-15 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 188 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.871 -2.605 97.111 0.000 0.001 31.954 266.491 -1.730 190.312 -0.001 0.002 43.499 (Enter /mnt/data/applications/G09/g09/l716.exe) PT252.900S 2017-04-19T20:01:41.000+02:00 -24.29848 -10.02201 -9.99305 -9.98887 -9.95377 -9.94999 -9.94967 -1.12994 -0.83727 -0.78726 -0.76339 -0.71015 -0.69080 -0.59713 -0.56836 -0.50994 -0.47397 -0.44841 -0.43032 -0.42032 -0.41335 -0.37153 -0.36230 -0.36166 -0.33471 -0.31129 -0.28520 -0.27373 -0.26986 -0.24977 -0.23332 -0.08076 -0.07923 -0.06957 -0.05123 0.02662 0.03288 0.03458 0.04889 0.05421 0.05662 0.06749 0.07105 0.11113 0.13176 0.15628 0.17989 0.18221 0.19860 0.25575 0.26567 0.30893 0.31718 0.31764 0.33527 0.33776 0.35296 0.36451 0.36735 0.36914 0.37376 0.37645 0.39201 0.39418 0.40647 0.43182 0.44731 0.46650 0.47255 0.48395 0.53423 0.53621 0.57145 0.60136 0.67791 0.72558 0.75418 0.87689 0.88196 0.88473 0.92959 0.95236 0.97257 0.99997 1.08785 1.13472 1.23401 1.36697 1.92282 6.89706 8.03653 22.21747 22.45515 22.52109 22.57912 22.62714 22.72755 52.97255 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br F C C C C C C H H H 0.079751 0.038437 -0.176408 -0.380271 -0.124086 0.442715 -0.219547 -0.322286 -0.147627 0.277690 0.270487 0.261144 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Br Br F C C C C C C 0.079751 0.038437 -0.176408 -0.380271 0.153604 0.442715 -0.219547 -0.051799 0.113518 0.00000 -5.24326523e-01 2.98277859e-01 2.28761611e-05 1.46871327e+02 -2.60530814e+00 9.71105153e+01 -2.70208904e-04 9.00281520e-04 3.19535986e+01 -6.2276 -0.0004 0.0004 0.0005 5.3749 8.8931 105.5713 121.3438 143.3623 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 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 105.5707 121.3432 143.3599 205.6785 265.1843 317.2675 317.4110 437.1438 459.3254 543.9365 591.9977 658.0089 693.4740 800.3869 812.5952 874.1343 941.5140 1017.4266 1064.6156 1132.7254 1211.1875 1243.2796 1357.0082 1368.6696 1447.7053 1576.0198 1578.4150 3169.4149 3183.8770 3189.1602 10.2262 26.0222 5.3576 17.7218 15.5711 8.0187 9.8196 3.2109 6.1302 4.3394 9.6241 8.0672 3.9782 7.4064 1.4076 1.3972 1.3410 5.7074 2.2767 1.3552 3.0203 1.3458 4.0787 6.8115 2.6680 7.2127 8.8262 1.0891 1.0934 1.0976 0.0672 0.2257 0.0649 0.4417 0.6452 0.4756 0.5829 0.3615 0.7620 0.7564 1.9872 2.0580 1.1272 2.7955 0.5476 0.6290 0.7004 3.4809 1.5203 1.0245 2.6105 1.2256 4.4252 7.5177 3.2946 10.5554 12.9558 6.4457 6.5305 6.5775 0.9243 0.0318 1.0469 0.4943 1.1616 0.2896 0.9564 10.0888 6.3678 7.6407 38.3974 31.8257 2.9974 10.5755 53.3587 17.0513 0.7620 49.2590 24.3809 1.3544 46.3091 10.0980 8.6512 5.9696 204.5596 20.4448 3.4414 0.6740 0.1128 0.7500 35 35 9 6 6 6 6 6 6 1 1 1 0.00 0.00 -0.02 0.00 0.00 0.11 0.00 0.00 0.47 0.00 0.00 -0.10 0.00 0.00 -0.24 0.00 0.00 0.02 0.00 0.00 -0.29 0.00 0.00 -0.24 0.00 0.00 -0.41 0.00 0.00 -0.23 0.00 0.00 -0.22 0.00 0.00 -0.53 0.32 0.16 0.00 -0.29 0.17 0.00 -0.04 -0.28 0.00 -0.02 -0.26 0.00 -0.03 -0.30 0.00 -0.05 -0.26 0.00 -0.03 -0.26 0.00 -0.03 -0.25 0.00 -0.01 -0.27 0.00 -0.03 -0.31 0.00 -0.03 -0.25 0.00 -0.01 -0.27 0.00 0.00 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.08 0.00 0.00 -0.28 0.00 0.00 -0.41 0.00 0.00 -0.10 0.00 0.00 -0.15 0.00 0.00 0.15 0.00 0.00 0.17 0.00 0.00 -0.58 0.00 0.00 0.36 0.00 0.00 0.43 -0.12 0.22 0.00 0.06 -0.08 0.00 0.28 -0.64 0.00 -0.17 -0.09 0.00 -0.17 0.00 0.00 0.05 -0.14 0.00 -0.06 0.14 0.00 0.19 0.03 0.00 0.11 0.14 0.00 -0.28 0.01 0.00 0.29 0.02 0.00 0.18 0.24 0.00 -0.09 0.05 0.00 0.26 0.17 0.00 -0.30 -0.08 0.00 -0.09 -0.16 0.00 0.01 -0.28 0.00 -0.24 -0.16 0.00 0.09 -0.24 0.00 -0.21 -0.16 0.00 -0.11 -0.26 0.00 0.03 -0.28 0.00 -0.23 -0.16 0.00 -0.21 -0.42 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.01 0.00 0.23 0.00 0.00 -0.29 0.01 0.00 0.06 0.01 0.00 -0.36 0.00 -0.01 0.38 0.00 0.00 -0.32 0.01 -0.01 0.26 0.01 0.00 0.10 0.00 0.00 -0.40 0.00 -0.01 0.48 0.15 -0.07 0.00 0.07 -0.01 0.00 -0.22 -0.14 0.01 -0.14 -0.09 -0.01 -0.25 0.16 0.00 -0.22 -0.07 -0.01 -0.17 0.31 0.01 -0.11 0.11 -0.01 -0.20 0.31 0.01 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