Gaussian 09 GINC-KIMIK2197 CBGUSER 000011842 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 311.7761999999999 0 1 AuxInfo=1/0/N:9,7,8,5,6,4,2,3,1/E:(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12BrBrBrC3C3C3C3C3C3HHH/rB:;;s1;s2s4;s3s4;s5;s6;s7s8;s7;s8;s9;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-37161.inp" -scrdir="/scratch/" chk=000011842.chk nprocshared=24 mem=100GB #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 000011842 1 2 3 4 5 6 7 8 9 10 11 12 79 79 79 12 12 12 12 12 12 1 1 1 78.9183361 78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 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 6 7 7 8 8 9 4 5 6 5 6 7 8 9 10 9 11 12 1.9153 1.904 1.9041 1.3949 1.3949 1.3949 1.3949 1.3948 1.0872 1.3949 1.0873 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 3 3 4 5 5 9 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 4 7 7 4 8 8 9 10 10 9 11 11 8 12 12 120.0139 119.9904 119.9957 123.7447 116.2458 120.0094 123.7574 116.2477 119.9949 119.9934 121.2911 118.7155 120.0038 121.2862 118.71 120.0028 120.0046 119.9927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 3 3 4 4 5 5 10 10 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 2 7 2 7 3 8 3 8 9 10 9 10 9 11 9 11 8 12 8 12 7 12 7 12 -0.0852 179.984 179.9355 0.0047 0.0358 -179.9793 -179.9849 0.0 -179.9405 0.0487 -0.0047 179.9845 179.9813 -0.005 -0.0047 -179.991 0.0 179.9987 -179.9895 0.0092 0.0047 -179.9939 179.9913 -0.0073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 1653 NPrTT= 7779 LenC2= 1651 LenP2D= 6245. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 99 RedAO= T EigKep= 7.48D-04 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.12945 0.16000 0.16000 0.17029 0.18054 0.19308 0.21006 0.22460 0.23482 0.25000 0.25000 0.26027 0.35135 0.35178 0.35262 0.42480 0.43481 0.46353 0.46475 0.46482 0.49623 RFO step: Lambda=-2.06969201D-05 EMin= 2.15594706D-02 1 2 3 0.00197713 0.00000640 0.00000000 0.00000500 0.00000167 0.00000167 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 3.67671 3.68865 3.68862 2.68403 2.68405 2.66939 2.66938 2.66595 2.06607 2.66596 2.06607 2.06756 2.10653 2.10646 2.07019 2.13011 2.04484 2.10824 2.13012 2.04485 2.10822 2.08974 2.09031 2.10313 2.08976 2.09033 2.10310 2.10022 2.09150 2.09146 -0.00022 3.14144 3.14142 -0.00010 0.00016 -3.14146 -3.14149 0.00008 -3.14148 0.00011 0.00005 -3.14155 3.14156 -0.00001 0.00000 -3.14158 0.00003 -3.14158 -3.14157 0.00002 -0.00005 3.14155 3.14153 -0.00006 -0.00085 0.00018 0.00019 0.00023 0.00023 -0.00050 -0.00049 -0.00060 -0.00019 -0.00061 -0.00019 -0.00001 0.00064 0.00066 -0.00130 -0.00048 -0.00022 0.00070 -0.00048 -0.00022 0.00070 -0.00003 -0.00034 0.00037 -0.00003 -0.00034 0.00037 -0.00004 0.00002 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 -0.00450 -0.00157 -0.00156 -0.00103 -0.00106 -0.00118 -0.00118 -0.00046 0.00005 -0.00046 0.00005 0.00017 0.00131 0.00130 -0.00260 -0.00304 0.00077 0.00227 -0.00307 0.00079 0.00228 -0.00122 -0.00191 0.00312 -0.00122 -0.00191 0.00313 0.00049 -0.00026 -0.00023 0.00010 0.00009 0.00006 0.00005 -0.00006 -0.00006 -0.00002 -0.00003 -0.00004 -0.00004 -0.00003 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00238 0.00325 0.00327 0.00199 0.00200 -0.00018 -0.00018 -0.00119 -0.00065 -0.00120 -0.00065 -0.00007 0.00225 0.00234 -0.00459 -0.00046 -0.00174 0.00219 -0.00043 -0.00177 0.00220 0.00060 -0.00139 0.00079 0.00059 -0.00140 0.00081 -0.00099 0.00048 0.00050 0.00010 0.00003 0.00010 0.00003 -0.00007 -0.00003 -0.00007 -0.00003 -0.00007 -0.00007 -0.00001 -0.00001 0.00004 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00005 0.00004 -0.00688 0.00168 0.00171 0.00096 0.00095 -0.00137 -0.00136 -0.00165 -0.00060 -0.00167 -0.00060 0.00011 0.00355 0.00364 -0.00719 -0.00350 -0.00097 0.00447 -0.00350 -0.00098 0.00448 -0.00062 -0.00330 0.00392 -0.00063 -0.00331 0.00394 -0.00050 0.00023 0.00027 0.00019 0.00012 0.00016 0.00008 -0.00013 -0.00010 -0.00009 -0.00006 -0.00011 -0.00011 -0.00004 -0.00004 0.00003 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00004 0.00003 0.00006 0.00004 3.66983 3.69033 3.69033 2.68499 2.68500 2.66802 2.66802 2.66429 2.06547 2.66430 2.06546 2.06767 2.11008 2.11010 2.06301 2.12661 2.04387 2.11270 2.12662 2.04387 2.11270 2.08912 2.08701 2.10705 2.08912 2.08702 2.10704 2.09972 2.09173 2.09173 -0.00003 3.14156 3.14158 -0.00002 0.00003 -3.14156 -3.14158 0.00001 -3.14159 0.00000 0.00001 -3.14158 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14158 -3.14159 0.00001 -0.00001 3.14158 3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001297 0.000354 0.006196 0.001979 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.002939e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 4 5 6 7 7 8 8 9 4 5 6 5 6 7 8 9 10 9 11 12 1.9456 1.9519 1.9519 1.4203 1.4203 1.4126 1.4126 1.4108 1.0933 1.4108 1.0933 1.0941 -DE/DX = -0.0008|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0002|-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 2 2 4 3 3 4 5 5 9 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 4 7 7 4 8 8 9 10 10 9 11 11 8 12 12 120.6951 120.6915 118.6134 122.0464 117.1606 120.7931 122.0469 117.1611 120.792 119.7334 119.7659 120.5007 119.7342 119.7668 120.499 120.3339 119.8344 119.8317 -DE/DX = 0.0006|-DE/DX = 0.0007|-DE/DX = -0.0013|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0004|-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 2 2 4 4 3 3 4 4 5 5 10 10 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 2 7 2 7 3 8 3 8 9 10 9 10 9 11 9 11 8 12 8 12 7 12 7 -0.0128 179.9912 179.9904 -0.0056 0.0091 -179.9924 -179.9942 0.0043 -179.9934 0.0065 0.0027 -179.9974 179.9983 -0.0007 -0.0002 180.0008 0.0015 -179.9991 -179.9984 0.001 -0.0027 179.9978 179.9963 -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 0 311.7761999999999 AuxInfo=1/0/N:9,7,8,5,6,4,2,3,1/E:(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12BrBrBrC3C3C3C3C3C3HHH/rB:;;s1;s2s4;s3s4;s5;s6;s7s8;s7;s8;s9;/rC:;;;;;;;;;;;; 0.000000 3.411461 0.000000 3.411195 5.831500 0.000000 1.915300 2.919214 2.919449 0.000000 2.878694 1.904039 4.208918 1.394895 0.000000 2.878385 4.208769 1.904089 1.394922 2.416000 0.000000 4.185955 2.814276 4.691569 2.416148 1.394900 2.789914 0.000000 4.185646 4.691237 2.814350 2.415995 2.789621 1.394900 2.416000 0.000000 4.705100 4.136529 4.136805 2.789800 2.415858 2.416112 1.394786 1.394932 0.000000 5.047279 2.907785 5.777688 3.409880 2.168643 3.876897 1.087180 3.392412 2.141147 0.000000 5.046993 5.777443 2.907801 3.409830 3.876691 2.168666 3.392431 1.087269 2.141291 4.274200 0.000000 5.791200 4.966418 4.966481 3.875900 3.400158 3.400281 2.154095 2.154100 1.086100 2.460291 2.460193 0.000000 0.9736257 0.3556215 0.2604800 -9.93442 -0.85136 -0.79687 -0.77657 -0.75986 -0.69157 -0.68835 -0.57507 -0.57162 -0.48794 -0.46279 -0.42472 -0.40524 -0.40501 -0.39162 -0.34764 -0.34589 -0.31889 -0.30117 -0.28728 -0.27560 -0.27167 -0.24564 -0.23436 -0.23310 -0.08690 -0.06956 -0.06650 -0.03104 -0.01999 0.02000 0.03518 0.03751 0.04711 0.05638 0.05685 0.06062 0.07234 0.08331 0.08927 0.12176 0.13317 0.14911 0.18742 0.21194 0.22911 0.25112 0.27267 0.30587 0.33219 0.33637 0.33776 0.34199 0.35366 0.35620 0.36292 0.37931 0.38200 0.39059 0.39126 0.40006 0.41701 0.42664 0.44707 0.45153 0.46681 0.46880 0.47429 0.49871 0.52321 0.58184 0.59778 0.60414 0.65964 0.73112 0.75610 0.77272 0.89864 0.90482 0.97371 1.01774 1.05738 1.10903 1.21279 1.40117 6.58112 8.45841 9.22576 22.23743 22.50373 22.53059 22.62377 22.64521 22.77253 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 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 -9.98794 -9.98440 -9.98436 -9.93663 -9.93660 -9.93442 -0.85136 -0.79687 -0.77657 -0.75986 -0.69157 -0.68835 -0.57507 -0.57162 -0.48794 -0.46279 -0.42472 -0.40524 -0.40501 -0.39162 -0.34764 -0.34589 -0.31889 -0.30117 -0.28728 -0.27560 -0.27167 -0.24564 -0.23436 -0.23310 -0.08690 -0.06956 -0.06650 -0.03104 -0.01999 0.02000 0.03518 0.03751 0.04711 0.05638 0.05685 0.06062 0.07234 0.08331 0.08927 0.12176 0.13317 0.14911 0.18742 0.21194 0.22911 0.25112 0.27267 0.30587 0.33219 0.33637 0.33776 0.34199 0.35366 0.35620 0.36292 0.37931 0.38200 0.39059 0.39126 0.40006 0.41701 0.42664 0.44707 0.45153 0.46681 0.46880 0.47429 0.49871 0.52321 0.58184 0.59778 0.60414 0.65964 0.73112 0.75610 0.77272 0.89864 0.90482 0.97371 1.01774 1.05738 1.10903 1.21279 1.40117 6.58112 8.45841 9.22576 22.23743 22.50373 22.53059 22.62377 22.64521 22.77253 0.00032 -0.00002 -0.00039 -0.00033 -0.00004 -0.00020 0.15797 0.00017 0.43589 -0.18455 0.29478 0.00138 0.00012 -0.14663 -0.11220 -0.00005 -0.06950 0.00833 0.11460 -0.00004 -0.04045 -0.00013 0.00000 0.00001 -0.00002 -0.00004 0.02519 0.00001 0.00000 0.00000 -0.11997 0.00019 -0.00026 0.00019 -0.17972 0.00001 0.00974 0.00001 0.02843 -0.00001 -0.00001 0.00007 -0.02605 0.00001 0.00002 0.02924 -0.00003 -0.05688 0.06809 0.00006 0.11900 0.00000 -0.00001 -0.00003 0.00002 0.00006 0.00000 0.02659 -0.00174 -0.00012 0.19159 -0.05279 0.00015 0.00008 -0.00008 -0.04832 -0.00007 0.00001 0.02744 0.00006 -0.00002 0.04445 0.00018 0.00005 -0.04484 -0.00002 0.00001 0.02628 0.01687 0.17043 -0.00003 0.00008 0.05272 0.00001 0.02160 -0.00782 0.00003 -0.01574 0.00003 0.00206 -1.34769 0.00042 -1.98007 0.02894 0.03336 0.00002 0.00006 -0.05839 -0.04523 -0.00051 0.00013 0.00298 0.00017 0.00002 0.00017 0.07008 0.00011 0.27043 -0.12824 0.23816 0.00112 0.00017 -0.17119 -0.13290 -0.00002 -0.07152 0.00861 0.11866 0.00004 -0.00161 0.00000 -0.00004 0.00008 0.00000 0.00004 0.01391 0.00001 0.00005 0.00002 -0.31586 0.00054 -0.00073 0.00050 -0.48810 0.00004 -0.05695 -0.00022 0.11357 -0.00005 0.00001 0.00039 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0.07483 1.42780 0.00011 0.77523 0.00300 0.65902 -0.00970 -1.19741 1.71985 1.36619 0.38386 -0.89220 0.83574 -0.00412 -0.00137 0.81773 -0.47937 -0.00028 1.24908 0.37063 0.00055 0.04543 0.00111 0.00088 -0.37783 0.77114 -3.50824 1.60555 0.04266 -1.26809 -0.06153 0.44872 -0.03670 0.50774 -1.52167 -0.27381 1.12976 1.62489 -3.60642 2.77041 -0.52135 0.64819 0.35494 -0.07070 -0.05013 -0.17245 0.04175 0.03687 0.08044 -0.00016 0.00000 0.00005 -0.00055 -0.00007 -0.00015 0.01916 -0.00001 -0.03862 -0.02911 0.07083 0.00036 -0.00017 0.12118 0.10236 0.00004 -0.14377 0.01042 0.14348 0.00013 0.16967 0.00050 0.00002 -0.00003 0.00003 0.00006 -0.03418 0.00000 0.00002 0.00002 -0.02691 0.00002 -0.00005 -0.00002 0.03620 0.00000 0.01917 0.00004 0.02708 0.00001 0.00002 0.00007 -0.00448 0.00002 -0.00003 -0.08117 -0.00002 0.04290 -0.14104 0.00008 0.08381 0.00000 0.00003 -0.00001 -0.00010 -0.00003 0.00007 0.02891 -0.11730 0.00025 0.00206 -0.09130 0.00024 0.00005 -0.00001 -0.09343 -0.00014 0.00007 0.00942 0.00001 0.00011 -0.07135 0.00006 0.00013 -0.24133 0.00007 0.00004 0.00116 0.06157 -0.03489 -0.00006 -0.00008 0.19839 -0.00024 -0.23825 0.23463 -0.00040 -1.11623 -0.00037 1.05190 0.09662 0.00003 0.01135 0.01958 0.01873 -0.00001 0.00000 0.00109 0.01486 -0.00120 -0.00003 -0.00060 0.00347 0.00046 0.00142 0.01115 0.00001 0.00459 0.00711 -0.01276 -0.00005 -0.00001 0.00202 0.05986 0.00003 -0.08088 0.00809 0.11177 0.00011 0.14428 0.00044 -0.00001 -0.00003 0.00005 0.00017 -0.08053 0.00003 0.00006 0.00004 -0.06680 0.00009 -0.00015 0.00003 0.02452 -0.00001 0.12167 0.00032 0.18982 0.00006 0.00014 0.00057 -0.19309 0.00012 -0.00038 -0.97825 -0.00026 0.80683 -0.68450 0.00062 0.92958 -0.00031 0.00044 0.00026 -0.00231 -0.00012 0.00135 0.57091 -3.02938 0.00969 -0.24910 0.17735 -0.00055 0.00100 0.00101 -1.00231 -0.00296 0.00066 -0.92415 -0.00129 0.00048 -0.45078 -0.00099 -0.00003 -1.77085 0.00404 0.00255 -2.34478 2.78720 0.26463 -0.00142 -0.00010 -0.94729 0.00129 -0.01034 0.57183 -0.00023 3.56838 0.00127 -3.60703 -0.37261 -0.00043 0.24406 -0.06436 -0.15783 0.00003 -0.00009 0.05810 -0.04329 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 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 99 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 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 1.21521 0.79443 1.39285 0.90814 1.35546 0.51882 0.14676 0.53828 0.00779 0.00414 0.01597 1.21449 0.79352 0.99450 1.31110 1.35830 0.21213 0.45382 0.53915 0.00724 0.01568 0.01776 1.21449 0.79351 0.99428 1.31129 1.35830 0.21197 0.45398 0.53915 0.00724 0.01568 0.01776 1.17440 0.81393 0.73598 0.70455 0.92798 0.79697 0.85268 -0.09134 -0.02139 0.24563 1.17442 0.81396 0.74301 0.65879 0.82089 0.91660 0.83688 -0.08534 0.01821 0.25988 1.17442 0.81396 0.74301 0.65872 0.82083 0.91664 0.83685 -0.08534 0.01828 0.25988 1.17436 0.81407 0.75759 0.49487 0.95493 0.90446 0.77203 0.13539 -0.03179 0.21449 1.17436 0.81407 0.75758 0.49495 0.95485 0.90445 0.77200 0.13530 -0.03180 0.21451 1.17438 0.81414 0.75965 0.49560 0.91387 0.95191 0.75930 -0.05582 0.16551 0.23571 0.51438 0.21983 0.51435 0.21993 0.51702 0.23241 -0.0003 2.6134 -0.0005 2.6134 -77.6176 -72.4202 -82.6375 -0.0031 0.0008 -0.0003 -0.0592 5.1383 -5.0791 -0.0031 0.0008 -0.0003 -0.0306 120.9196 0.0284 -0.0105 38.7776 -0.0077 -0.0115 35.5341 0.0106 -0.0041 -1736.6707 -1045.9878 -109.5542 -0.0426 -0.0046 -0.0570 -0.0099 -0.0343 0.0187 -470.7714 -338.0683 -224.7859 0.0394 -0.0106 -0.0116 0 0 0 0 0 0 0 0 0 0 0 0 311.7761999999999 AuxInfo=1/0/N:9,7,8,5,6,4,2,3,1/E:(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12BrBrBrC3C3C3C3C3C3HHH/rB:;;s1;s2s4;s3s4;s5;s6;s7s8;s7;s8;s9;/rC:;;;;;;;;;;;; 0.000000 3.449277 0.000000 3.449193 5.913028 0.000000 1.945634 2.961340 2.961346 0.000000 2.936684 1.951949 4.272459 1.420325 0.000000 2.936644 4.272471 1.951934 1.420340 2.442722 0.000000 4.262681 2.884929 4.774475 2.463116 1.412581 2.823875 0.000000 4.262643 4.774471 2.884919 2.463110 2.823856 1.412575 2.447614 0.000000 4.785026 4.218019 4.218021 2.839392 2.441793 2.441806 1.410758 1.410768 0.000000 5.109822 2.953369 5.867710 3.449778 2.173518 3.917177 1.093317 3.440446 2.179741 0.000000 5.109786 5.867705 2.953384 3.449783 3.917157 2.173522 3.440432 1.093316 2.179731 4.347613 0.000000 5.879133 5.056881 5.056849 3.933499 3.433109 3.433100 2.173269 2.173248 1.094107 2.509993 2.509928 0.000000 0.9403036 0.3459327 0.2528942 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= 99 99 99 99 99 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 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= 1653 NPrTT= 7779 LenC2= 1651 LenP2D= 6225. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 99 RedAO= T EigKep= 8.44D-04 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 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= 99 99 99 99 99 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -270.096947707831 -270.115827501692 -0.018879793860 -270.224716807732 -0.108889306040 -270.225632995904 -0.000916188173 -270.227551767528 -0.001918771624 -270.227716661841 -0.000164894313 -270.227731853118 -0.000015191277 -270.227732286524 -0.000000433406 -270.227732320928 -0.000000034403 -270.227732327537 -0.000000006609 -270.227732327792 -0.000000000255 -270.227732327811 -0.000000000019 -270.227732327812 -0.000000000001 -270.227732328 13 2.427345705756e+02 -1.273153419498e+03 4.296173475395e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13224158. IVT= 50947 IEndB= 50947 NGot= 13421772800 MDV= 13409468129 LenX= 13409468129 LenY= 13409457887 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= 4950 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.24478431e-04 1.02818871e+00 -1.97664292e-04 1 2 3 4 5 6 7 8 9 10 11 12 35 35 35 6 6 6 6 6 6 1 1 1 -0.000022162 -0.013360161 -0.000007135 -0.015303038 -0.010218420 0.000016821 0.015277268 -0.010195535 0.000001495 0.000042114 -0.019521701 0.000036600 -0.005392699 0.008907520 -0.000058380 0.005355767 0.008973055 -0.000002031 -0.006749186 0.012644009 0.000005039 0.006745645 0.012732525 -0.000017232 0.000105153 0.006327091 0.000020566 -0.005304766 -0.000774601 0.000001417 0.005252116 -0.000796428 0.000002763 -0.000006212 0.005282645 0.000000077 0.019521701 0.007436993 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -270.232429558713 -270.232455801555 -0.000026242842 -270.232442630762 0.000013170794 -270.232484666870 -0.000042036108 -270.232486191368 -0.000001524498 -270.232486223080 -0.000000031713 -270.232486224479 -0.000000001398 -270.232486224691 -0.000000000212 -270.232486224702 -0.000000000011 -270.232486224703 -0.000000000001 -270.232486225 10 2.423131431697e+02 -1.262600701640e+03 4.246072941456e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13224158. IVT= 50947 IEndB= 50947 NGot= 13421772800 MDV= 13409468129 LenX= 13409468129 LenY= 13409457887 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= 4950 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 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 -9.995395 -9.991910 -9.991882 -9.943844 -9.943824 -9.942070 -0.840452 -0.786308 -0.771817 -0.753894 -0.690122 -0.688273 -0.571553 -0.570892 -0.485013 -0.457018 -0.424368 -0.403423 -0.403161 -0.384340 -0.347674 -0.346376 -0.313321 -0.299716 -0.287068 -0.274128 -0.271660 -0.246628 -0.235581 -0.235109 -0.098358 -0.074117 -0.073054 -0.044488 -0.034537 0.019470 0.034106 0.037811 0.046362 0.055019 0.055585 0.056357 0.069665 0.081070 0.084730 0.117340 0.129290 0.140028 0.185108 0.207835 0.220322 0.242279 0.271534 0.303199 0.332347 0.336035 0.336450 0.340346 0.344334 0.352459 0.361743 0.369686 0.378047 0.387751 0.388434 0.393181 0.401509 0.427348 0.437870 0.449574 0.466430 0.467954 0.473466 0.494379 0.524893 0.558970 0.572778 0.597000 0.666991 0.721080 0.749340 0.763282 0.893962 0.903110 0.970939 1.013605 1.033667 1.101667 1.201507 1.390618 6.375303 8.220909 9.009906 22.233795 22.496626 22.514720 22.607093 22.625010 22.743551 15.957184 15.956380 15.958118 15.955466 15.954568 15.955867 1.274004 0.831123 0.940015 0.708666 1.393252 1.422542 1.467660 1.466866 0.971435 1.322815 1.243960 1.093564 1.124783 0.897245 1.222029 1.232085 0.836619 0.888906 0.744383 0.734798 0.755155 0.794349 1.013578 1.039159 1.341515 1.440341 1.466553 1.430151 1.583379 0.271052 0.347533 0.282391 0.266423 1.212082 0.336824 0.194526 0.508729 0.375689 0.642718 1.133090 1.041302 1.199529 0.982409 1.011886 1.269639 1.305333 1.263158 1.150298 1.340347 1.562877 1.356257 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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 99 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 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 1.21636 0.79120 1.39243 0.89740 1.35675 0.52140 0.15051 0.54070 0.00689 0.00369 0.01608 1.21582 0.78807 0.99599 1.29777 1.35846 0.22809 0.45529 0.54647 0.00694 0.01625 0.01827 1.21582 0.78807 0.99581 1.29795 1.35846 0.22795 0.45543 0.54647 0.00694 0.01626 0.01827 1.17447 0.81397 0.73686 0.71412 0.91134 0.78390 0.84250 -0.07965 -0.00068 0.24992 1.17451 0.81399 0.74494 0.66826 0.79827 0.90195 0.82752 -0.04638 0.00175 0.25968 1.17451 0.81399 0.74494 0.66825 0.79822 0.90200 0.82752 -0.04635 0.00174 0.25968 1.17440 0.81411 0.75753 0.51367 0.94945 0.89358 0.76899 0.11901 -0.02159 0.21997 1.17440 0.81411 0.75753 0.51366 0.94943 0.89360 0.76899 0.11892 -0.02150 0.21997 1.17442 0.81417 0.75923 0.51067 0.90343 0.94603 0.75635 -0.05288 0.15948 0.23895 0.51086 0.22656 0.51086 0.22656 0.51290 0.24017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br Br C C C C C C H H H 0.106586 0.072569 0.072580 -0.146759 -0.144492 -0.144497 -0.189110 -0.189099 -0.209867 0.262576 0.262575 0.246938 0.00000 -2.10923199e-04 1.05780379e+00 1.37579514e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0005 2.6887 0.0000 2.6887 -77.9767 -71.9952 -83.1352 -0.0016 -0.0002 0.0000 -0.2743 5.7072 -5.4328 -0.0016 -0.0002 0.0000 -0.0284 124.7515 0.0053 -0.0093 40.4277 -0.0006 -0.0087 37.0243 0.0036 -0.0008 -1789.5457 -1082.9842 -110.7470 -0.0759 0.0098 -0.0841 0.0070 0.0110 0.0152 -483.8666 -348.1691 -233.4597 0.0105 0.0021 -0.0254 0 -270.2324862 2.817E-9 7.255E-4 -0.2039614,4.2431473,-4.0391859,-0.0012104,-0.0001465,-0.0000288 C01 [X(C6H3Br3)] -0.0002109 1.0578038 0.0000138 @ -0.000004527 0.000845912 -0.000002763 -0.000130283 -0.000149025 0.000002941 0.000134373 -0.000149658 0.000001316 0.000010716 -0.003086512 0.000001449 0.000748484 0.001764145 -0.000001872 -0.000760864 0.001765864 0.000000213 0.000242314 0.000301579 -0.000000050 -0.000246122 0.000307159 -0.000001572 0.000006277 -0.000804469 0.000001051 -0.000005215 -0.000389662 -0.000000952 0.000007195 -0.000390783 0.000000976 -0.000002349 -0.000014549 -0.000000737 311.7761999999999 AuxInfo=1/0/N:9,7,8,5,6,4,2,3,1/E:(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12BrBrBrC3C3C3C3C3C3HHH/rB:;;s1;s2s4;s3s4;s5;s6;s7s8;s7;s8;s9;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000011842 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C6H3Br3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 311.7761999999999 0 1 AuxInfo=1/0/N:9,7,8,5,6,4,2,3,1/E:(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12BrBrBrC3C3C3C3C3C3HHH/rB:;;s1;s2s4;s3s4;s5;s6;s7s8;s7;s8;s9;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8900.inp" -scrdir="/scratch/" chk=000011842-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 000011842 1 2 3 4 5 6 7 8 9 10 11 12 79 79 79 12 12 12 12 12 12 1 1 1 78.9183361 78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 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| 0.003087 0.000726 0.007383 0.002588 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.268844e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 325.4478008853 99 213 99 30 30 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 0 311.7761999999999 AuxInfo=1/0/N:9,7,8,5,6,4,2,3,1/E:(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12BrBrBrC3C3C3C3C3C3HHH/rB:;;s1;s2s4;s3s4;s5;s6;s7s8;s7;s8;s9;/rC:;;;;;;;;;;;; 0.000000 3.449278 0.000000 3.449193 5.913027 0.000000 1.945634 2.961340 2.961346 0.000000 2.936684 1.951949 4.272458 1.420325 0.000000 2.936643 4.272471 1.951934 1.420339 2.442721 0.000000 4.262682 2.884929 4.774475 2.463116 1.412582 2.823875 0.000000 4.262643 4.774471 2.884918 2.463110 2.823856 1.412576 2.447614 0.000000 4.785025 4.218019 4.218021 2.839391 2.441793 2.441806 1.410758 1.410768 0.000000 5.109822 2.953369 5.867710 3.449778 2.173519 3.917177 1.093317 3.440446 2.179742 0.000000 5.109786 5.867705 2.953384 3.449783 3.917157 2.173523 3.440432 1.093316 2.179730 4.347613 0.000000 5.879133 5.056881 5.056849 3.933499 3.433109 3.433100 2.173269 2.173248 1.094108 2.509993 2.509928 0.000000 C6H3Br3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 311.7761999999999 AuxInfo=1/0/N:9,7,8,5,6,4,2,3,1/E:(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12BrBrBrC3C3C3C3C3C3HHH/rB:;;s1;s2s4;s3s4;s5;s6;s7s8;s7;s8;s9;/rC:;;;;;;;;;;;; 0.9403036 0.3459327 0.2528943 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= 1653 NPrTT= 7779 LenC2= 1651 LenP2D= 6225. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 99 RedAO= T EigKep= 8.44D-04 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 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= 99 99 99 99 99 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -270.115649350708 -270.128072771712 -0.012423421004 -270.228188634510 -0.100115862798 -270.227441151077 0.000747483433 -270.229719681742 -0.002278530665 -270.232464738377 -0.002745056635 -270.232485384289 -0.000020645912 -270.232486098309 -0.000000714020 -270.232486212070 -0.000000113762 -270.232486220423 -0.000000008352 -270.232486221075 -0.000000000652 -270.232486221104 -0.000000000029 -270.232486221105 -0.000000000001 -270.232486221 13 2.423131440944e+02 -1.262600746844e+03 4.246073156428e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13222532. IVT= 49321 IEndB= 49321 NGot= 939524096 MDV= 927221051 LenX= 927221051 LenY= 927210809 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= 4950 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= 939523873 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13195313. 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= 4950 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= 5.31D-15 2.56D-09 XBig12= 2.94D+02 9.45D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.31D-15 2.56D-09 XBig12= 5.18D+01 1.61D+00. 36 vectors produced by pass 2 Test12= 5.31D-15 2.56D-09 XBig12= 1.13D+00 2.92D-01. 36 vectors produced by pass 3 Test12= 5.31D-15 2.56D-09 XBig12= 2.00D-03 1.06D-02. 33 vectors produced by pass 4 Test12= 5.31D-15 2.56D-09 XBig12= 6.51D-07 1.43D-04. 10 vectors produced by pass 5 Test12= 5.31D-15 2.56D-09 XBig12= 1.03D-10 2.12D-06. 2 vectors produced by pass 6 Test12= 5.31D-15 2.56D-09 XBig12= 1.22D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 189 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.975 -0.001 132.816 -0.001 -0.002 40.229 274.674 -0.003 259.733 -0.003 -0.003 54.278 (Enter /mnt/data/applications/G09/g09/l716.exe) PT280.700S 2017-04-17T02:23:07.000+02:00 -9.99539 -9.99191 -9.99188 -9.94384 -9.94382 -9.94207 -0.84045 -0.78631 -0.77182 -0.75389 -0.69012 -0.68827 -0.57155 -0.57089 -0.48501 -0.45702 -0.42437 -0.40342 -0.40316 -0.38434 -0.34767 -0.34638 -0.31332 -0.29972 -0.28707 -0.27413 -0.27166 -0.24663 -0.23558 -0.23511 -0.09836 -0.07412 -0.07305 -0.04449 -0.03454 0.01947 0.03411 0.03781 0.04636 0.05502 0.05558 0.05636 0.06967 0.08107 0.08473 0.11734 0.12929 0.14003 0.18511 0.20783 0.22032 0.24228 0.27153 0.30320 0.33235 0.33603 0.33645 0.34035 0.34433 0.35246 0.36174 0.36969 0.37805 0.38775 0.38843 0.39318 0.40151 0.42735 0.43787 0.44957 0.46643 0.46795 0.47347 0.49438 0.52489 0.55897 0.57278 0.59700 0.66699 0.72108 0.74934 0.76328 0.89396 0.90311 0.97094 1.01361 1.03367 1.10167 1.20151 1.39062 6.37530 8.22091 9.00991 22.23379 22.49663 22.51472 22.60709 22.62501 22.74355 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br Br C C C C C C H H H 0.106586 0.072569 0.072580 -0.146758 -0.144493 -0.144496 -0.189110 -0.189099 -0.209867 0.262576 0.262575 0.246937 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Br Br Br C C C C C C 0.106586 0.072569 0.072580 -0.146758 -0.144493 -0.144496 0.073466 0.073475 0.037071 0.00000 2.82519646e-05 1.05780491e+00 1.36815465e-05 1.52974824e+02 -7.14591182e-04 1.32816109e+02 -1.40341707e-03 -1.80169200e-03 4.02291061e+01 -0.0001 0.0002 0.0002 2.0282 2.8496 4.5996 49.8858 129.7484 134.4360 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 49.8843 129.7484 134.4358 175.6319 211.2358 221.8337 315.3265 370.9292 408.7749 497.1950 508.4251 678.7527 691.6174 692.1053 776.7567 899.4995 974.5669 975.6026 1058.5176 1119.0815 1141.7214 1196.4985 1339.4900 1378.5262 1404.9182 1552.8901 1553.4700 3153.5311 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