Gaussian 09 GINC-KIMIK2034 CBGUSER 000032930 EM64L-G09RevD.01 3-May-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 327.77559999999994 0 1 AuxInfo=1/0/N:9,7,10,8,5,6,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13BrBrBrOC3C3C3C3C3C3HHH/rB:;;;s4;s1s5;s5;s2s6;s8;s3s7s9;s7;s9;s4;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23203.inp" -scrdir="/scratch/" chk=000032930.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 000032930 1 2 3 4 5 6 7 8 9 10 11 12 13 79 79 79 16 12 12 12 12 12 12 1 1 1 78.9183361 78.9183361 78.9183361 15.9949146 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 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 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 1 2 3 4 4 5 5 6 7 7 8 9 9 6 8 10 5 13 6 7 8 10 11 9 10 12 1.9083 1.9021 1.8899 1.3638 0.9725 1.395 1.3948 1.3949 1.3948 1.0877 1.395 1.3949 1.0881 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 5 4 4 6 1 1 5 5 5 10 2 2 6 8 8 10 3 3 7 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 6 7 7 5 8 8 10 11 11 6 9 9 10 12 12 7 9 9 109.3735 121.8603 118.135 120.0047 118.2496 121.752 119.9983 120.0005 119.9924 120.0071 123.2419 116.7659 119.9922 120.0004 120.3048 119.6948 119.9718 120.0243 120.0039 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 13 13 4 4 7 7 4 4 6 6 1 1 5 5 5 5 11 11 2 2 6 6 8 8 12 12 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 10 10 10 10 6 7 1 8 1 8 10 11 10 11 2 9 2 9 3 9 3 9 10 12 10 12 3 7 3 7 179.9961 0.0055 -0.0197 -179.9857 179.9707 0.0047 179.986 -0.0099 -0.0047 179.9993 -0.0273 -179.9648 179.9375 0.0 -179.999 0.0 -0.003 179.996 -179.9462 0.0417 -0.0047 179.9831 -179.9963 0.0047 0.0158 -179.9832 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 68 100 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 13 13 13 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= 2016 NPrTT= 9627 LenC2= 1999 LenP2D= 7439. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 109 RedAO= T EigKep= 5.04D-04 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02170 0.14577 0.16014 0.16047 0.16725 0.18293 0.18789 0.20861 0.23498 0.24861 0.25000 0.25000 0.25287 0.26767 0.35055 0.35183 0.41631 0.42603 0.45729 0.46486 0.46962 0.47962 0.52421 0.53168 RFO step: Lambda=-3.31720419D-05 EMin= 2.15545995D-02 1 2 3 0.00182885 0.00000572 0.00000000 0.00000448 0.00000227 0.00000227 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 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 3.66540 3.68127 3.69232 2.63071 1.86960 2.68623 2.67953 2.67334 2.65930 2.07141 2.67285 2.66322 2.06385 1.94557 2.05117 2.13032 2.10170 2.06485 2.14258 2.07575 2.07973 2.09775 2.10571 2.12081 2.04526 2.11711 2.06928 2.10047 2.11343 2.08064 2.07974 2.12280 -3.14158 0.00000 0.00004 3.14159 -3.14154 0.00001 -3.14157 0.00001 0.00002 -3.14159 -0.00005 3.14152 3.14159 -0.00003 3.14157 -0.00002 -0.00001 3.14159 3.14159 0.00001 0.00002 -3.14156 -3.14159 0.00000 -0.00001 3.14158 -0.00093 0.00023 0.00062 0.00093 0.00034 0.00062 -0.00126 -0.00052 -0.00072 -0.00057 0.00003 -0.00150 -0.00048 -0.00017 -0.00040 -0.00013 0.00053 0.00002 0.00087 -0.00089 -0.00057 0.00034 0.00023 -0.00006 -0.00053 0.00059 -0.00075 0.00030 0.00046 -0.00062 -0.00047 0.00109 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00331 0.00045 0.00102 0.00063 0.00112 0.00205 -0.00194 -0.00139 -0.00103 -0.00023 -0.00089 -0.00085 -0.00011 -0.00458 -0.00264 0.00112 0.00152 0.00169 -0.00034 -0.00135 -0.00360 0.00070 0.00290 -0.00273 0.00048 0.00225 -0.00404 0.00051 0.00353 -0.00266 -0.00257 0.00522 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00004 -0.00001 0.00007 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00006 -0.00005 -0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00335 0.00216 0.00465 0.00237 0.00027 0.00068 -0.00146 0.00022 -0.00101 -0.00173 0.00126 -0.00325 -0.00158 0.00277 -0.00082 -0.00101 0.00183 -0.00155 0.00466 -0.00311 -0.00068 0.00167 -0.00099 0.00140 -0.00326 0.00186 -0.00130 0.00114 0.00015 -0.00102 -0.00038 0.00140 -0.00001 0.00001 -0.00007 0.00002 -0.00008 0.00001 -0.00004 -0.00002 -0.00003 0.00000 0.00001 0.00011 -0.00009 0.00001 0.00002 0.00002 0.00000 0.00000 0.00008 0.00005 -0.00002 -0.00005 0.00000 0.00000 0.00004 0.00003 -0.00665 0.00261 0.00567 0.00300 0.00139 0.00273 -0.00340 -0.00118 -0.00203 -0.00196 0.00037 -0.00409 -0.00169 -0.00181 -0.00345 0.00010 0.00334 0.00015 0.00433 -0.00448 -0.00427 0.00237 0.00190 -0.00134 -0.00278 0.00412 -0.00534 0.00165 0.00368 -0.00368 -0.00295 0.00663 -0.00001 0.00001 -0.00005 0.00002 -0.00006 0.00000 -0.00005 -0.00001 -0.00003 0.00001 0.00004 0.00010 -0.00002 0.00003 0.00004 0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00004 -0.00005 0.00000 0.00001 0.00001 0.00002 3.65874 3.68389 3.69799 2.63371 1.87098 2.68896 2.67613 2.67217 2.65726 2.06945 2.67322 2.65913 2.06216 1.94376 2.04772 2.13042 2.10504 2.06500 2.14691 2.07128 2.07545 2.10012 2.10761 2.11948 2.04248 2.12123 2.06395 2.10212 2.11712 2.07696 2.07680 2.12942 -3.14159 0.00001 0.00000 -3.14158 3.14158 0.00001 3.14157 0.00000 -0.00001 -3.14159 -0.00001 -3.14157 3.14157 0.00000 -3.14158 0.00000 -0.00001 3.14158 -3.14158 0.00001 -0.00001 3.14158 3.14159 0.00001 0.00000 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001499 0.000485 0.008416 0.001829 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.294141e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 4 5 5 6 7 7 8 9 9 6 8 10 5 13 6 7 8 10 11 9 10 12 1.9396 1.948 1.9539 1.3921 0.9893 1.4215 1.4179 1.4147 1.4072 1.0961 1.4144 1.4093 1.0921 -DE/DX = -0.0009|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = 0.0009|-DE/DX = 0.0003|-DE/DX = 0.0006|-DE/DX = -0.0013|-DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0015|-DE/DX = -0.0005 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 5 4 4 6 1 1 5 5 5 10 2 2 6 8 8 10 3 3 7 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 6 7 7 5 8 8 10 11 11 6 9 9 10 12 12 7 9 9 111.4727 117.5234 122.0583 120.4183 118.3069 122.7611 118.932 119.1597 120.192 120.6483 121.5136 117.1849 121.3015 118.5612 120.348 121.0907 119.2121 119.1606 121.6273 -DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0009|-DE/DX = -0.0009|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = -0.0008|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = 0.0011 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 13 13 4 4 7 7 4 4 6 6 1 1 5 5 5 5 11 11 2 2 6 6 8 8 12 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 10 10 10 6 7 1 8 1 8 10 11 10 11 2 9 2 9 3 9 3 9 10 12 10 12 3 7 3 -179.9993 0.0003 0.0024 -180.0001 180.0028 0.0003 180.0016 0.0005 0.0011 -179.9999 -0.0027 -180.0042 180.0 -0.0016 -180.0014 -0.0013 -0.0003 179.9998 -180.0001 0.0006 0.0014 180.0021 180.0002 0.0001 -0.0006 -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 0 327.77559999999994 AuxInfo=1/0/N:9,7,10,8,5,6,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13BrBrBrOC3C3C3C3C3C3HHH/rB:;;;s4;s1s5;s5;s2s6;s8;s3s7s9;s7;s9;s4;/rC:;;;;;;;;;;;;; 0.000000 3.442010 0.000000 6.587303 5.645131 0.000000 3.062978 5.321478 5.215267 0.000000 2.847321 4.202744 4.160999 1.363832 0.000000 1.908262 2.910851 4.679687 2.411306 1.394957 0.000000 4.161644 4.690216 2.854996 2.366317 1.394778 2.416039 0.000000 2.896372 1.902143 4.161802 3.675457 2.416105 1.394944 2.789881 0.000000 4.195447 2.820285 2.855862 4.153054 2.789707 2.416041 2.415988 1.394969 0.000000 4.697476 4.140526 1.889940 3.645910 2.415819 2.789747 1.394763 2.416123 1.394924 0.000000 5.001773 5.777682 2.965551 2.594741 2.155280 3.401712 1.087695 3.877577 3.401762 2.155423 0.000000 5.055470 2.901650 2.961388 5.241040 3.877793 3.404212 3.399996 2.159102 1.088098 2.152570 4.297402 0.000000 4.034655 6.096726 5.052129 0.972473 1.919809 3.207642 2.364881 4.335887 4.550379 3.755258 2.158823 5.617149 0.000000 0.7098065 0.2556152 0.1879358 -9.93968 -9.93656 -1.02345 -0.84822 -0.80490 -0.77665 -0.75737 -0.70225 -0.68188 -0.60823 -0.56841 -0.52378 -0.48079 -0.47274 -0.41853 -0.41134 -0.40422 -0.37630 -0.36278 -0.35107 -0.33229 -0.32788 -0.28368 -0.28099 -0.27311 -0.26533 -0.25062 -0.23268 -0.22027 -0.07521 -0.07104 -0.05698 -0.04538 -0.01823 0.00700 0.02863 0.03321 0.04651 0.04819 0.05120 0.05206 0.06722 0.07024 0.07911 0.08382 0.12970 0.16036 0.16636 0.17163 0.20808 0.23496 0.26470 0.27495 0.29648 0.32249 0.32533 0.35283 0.35410 0.36122 0.36317 0.37224 0.37776 0.38842 0.39115 0.39781 0.40081 0.40890 0.42606 0.42676 0.44210 0.45640 0.46537 0.47877 0.48003 0.49721 0.56976 0.57689 0.61475 0.63014 0.68608 0.71373 0.73181 0.76449 0.80142 0.85889 0.91903 0.93442 0.96435 1.00216 1.05064 1.06035 1.21966 1.32101 1.71576 6.72691 8.23805 8.98740 22.22982 22.48817 22.53439 22.64248 22.64410 22.77216 41.50041 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 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 -18.82310 -10.00594 -9.98642 -9.98191 -9.97958 -9.93968 -9.93656 -1.02345 -0.84822 -0.80490 -0.77665 -0.75737 -0.70225 -0.68188 -0.60823 -0.56841 -0.52378 -0.48079 -0.47274 -0.41853 -0.41134 -0.40422 -0.37630 -0.36278 -0.35107 -0.33229 -0.32788 -0.28368 -0.28099 -0.27311 -0.26533 -0.25062 -0.23268 -0.22027 -0.07521 -0.07104 -0.05698 -0.04538 -0.01823 0.00700 0.02863 0.03321 0.04651 0.04819 0.05120 0.05206 0.06722 0.07024 0.07911 0.08382 0.12970 0.16036 0.16636 0.17163 0.20808 0.23496 0.26470 0.27495 0.29648 0.32249 0.32533 0.35283 0.35410 0.36122 0.36317 0.37224 0.37776 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-0.00062 0.10452 0.20081 0.12909 0.11246 0.00030 -0.36158 0.97258 0.09033 0.32951 -1.63592 -0.32580 -1.26973 0.09281 -0.02440 -0.35709 0.78825 -0.08993 0.16053 0.36874 -0.41465 -0.12519 -0.14453 -0.00861 -0.03041 -0.05832 0.04356 0.06633 -0.01018 -0.00654 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.21430 0.79247 0.91010 1.38954 1.35632 0.14931 0.50245 0.53671 0.00982 0.02176 0.02018 1.21459 0.79579 1.27161 1.03223 1.35917 0.41852 0.24473 0.53740 0.01424 0.00736 0.01667 1.21335 0.79635 0.93325 1.37845 1.36143 0.15064 0.52073 0.54134 0.00815 0.02543 0.01714 1.13225 0.85946 0.94912 0.88669 1.18256 0.98495 1.31223 0.37900 0.19680 0.51425 1.17435 0.81397 0.77796 0.22071 0.93136 0.81670 0.82713 -0.20515 -0.06780 0.16781 1.17433 0.81400 0.72924 0.73863 0.79532 0.92614 0.87728 -0.02170 0.08428 0.27302 1.17425 0.81409 0.74540 0.52139 0.90422 0.93047 0.83399 0.00904 0.19319 0.25151 1.17442 0.81396 0.74232 0.66054 0.90332 0.83748 0.83172 0.00126 -0.09567 0.26082 1.17430 0.81403 0.75154 0.49756 0.89532 0.94639 0.80773 -0.07240 0.16222 0.20102 1.17443 0.81401 0.74749 0.63947 0.79649 0.95192 0.82389 -0.08866 0.07216 0.27125 0.51379 0.23812 0.51092 0.21066 0.49052 0.14168 1.9823 -1.6900 -0.0014 2.6049 -88.0838 -75.2056 -87.9344 -4.6124 0.0012 0.0009 -4.3425 8.5357 -4.1931 -4.6124 0.0012 0.0009 16.4736 -92.8842 0.0273 22.1725 -17.0857 -0.0011 6.2729 -24.5625 -0.0097 0.0065 -2355.7138 -1083.0464 -113.4239 59.6674 0.0251 -2.6640 0.0337 0.0067 0.0402 -621.3640 -450.6904 -237.1266 0.0026 0.0207 20.0384 0 0 0 0 0 0 0 0 0 0 0 0 0 327.77559999999994 AuxInfo=1/0/N:9,7,10,8,5,6,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13BrBrBrOC3C3C3C3C3C3HHH/rB:;;;s4;s1s5;s5;s2s6;s8;s3s7s9;s7;s9;s4;/rC:;;;;;;;;;;;;; 0.000000 3.482658 0.000000 6.715986 5.768117 0.000000 3.021845 5.347998 5.368067 0.000000 2.897889 4.263346 4.240042 1.392110 0.000000 1.939645 2.945700 4.777227 2.405730 1.421494 0.000000 4.236302 4.770973 2.912364 2.458455 1.417946 2.464194 0.000000 2.955206 1.948046 4.233306 3.697578 2.442871 1.414673 2.823832 0.000000 4.277626 2.883242 2.913306 4.228886 2.837419 2.465968 2.458960 1.414414 0.000000 4.762243 4.206486 1.953893 3.725837 2.436264 2.823334 1.407239 2.427503 1.409315 0.000000 5.082219 5.866975 3.017495 2.718054 2.185264 3.457362 1.096141 3.919972 3.451064 2.180484 0.000000 5.135609 2.963550 3.025238 5.320911 3.929553 3.453165 3.450010 2.180436 1.092141 2.183708 4.355123 0.000000 4.010201 6.187454 5.290508 0.989348 1.981189 3.251417 2.522594 4.420934 4.703004 3.917953 2.356134 5.781014 0.000000 0.6940773 0.2453237 0.1812576 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= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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= 2016 NPrTT= 9627 LenC2= 1998 LenP2D= 7408. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 109 RedAO= T EigKep= 6.04D-04 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 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= 13 MxSgA2= 13. 1 Closed 1 1 1 -345.223545314762 -345.251170068501 -0.027624753740 -345.365651111809 -0.114481043308 -345.364673236868 0.000977874941 -345.368455241612 -0.003782004744 -345.369542400292 -0.001087158680 -345.369570583403 -0.000028183111 -345.369570773775 -0.000000190372 -345.369571164694 -0.000000390918 -345.369571179724 -0.000000015031 -345.369571181023 -0.000000001299 -345.369571181260 -0.000000000237 -345.369571181257 0.000000000003 -345.369571181270 -0.000000000012 -345.369571181 14 3.177308315092e+02 -1.616094843555e+03 5.397645515273e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18960445. IVT= 55527 IEndB= 55527 NGot= 939524096 MDV= 921495560 LenX= 921495560 LenY= 921483238 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= 5995 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.79882383e-01 -6.64894010e-01 -5.31705715e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 35 35 35 8 6 6 6 6 6 6 1 1 1 -0.013446665 -0.003392298 0.000008949 -0.010457723 0.013179876 0.000017417 0.023609442 0.002261433 -0.000005556 -0.027587965 -0.007473237 0.000006659 0.014228967 0.000871323 0.000007434 -0.019376511 0.000224820 -0.000013547 0.016091623 0.000671359 0.000002714 0.006245083 -0.001293923 -0.000046973 0.013091686 0.014328110 0.000010454 -0.014001160 -0.003541113 0.000014828 0.003547636 -0.005011713 -0.000001283 0.000254268 0.003125572 0.000004715 0.007801317 -0.013950209 -0.000005811 0.027587965 0.009636889 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -345.376772858448 -345.376849342435 -0.000076483988 -345.376836297030 0.000013045405 -345.376888005771 -0.000051708741 -345.376888879373 -0.000000873602 -345.376888995670 -0.000000116297 -345.376889015662 -0.000000019991 -345.376889015835 -0.000000000173 -345.376889015966 -0.000000000130 -345.376889015976 -0.000000000010 -345.376889015980 -0.000000000004 -345.376889016 11 3.172113357679e+02 -1.602523400319e+03 5.333404116939e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18960445. IVT= 55527 IEndB= 55527 NGot= 939524096 MDV= 921495560 LenX= 921495560 LenY= 921483238 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= 5995 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 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 -18.826111 -10.012966 -9.993407 -9.990110 -9.986359 -9.948046 -9.944369 -1.008874 -0.838140 -0.793208 -0.768871 -0.751494 -0.701275 -0.681614 -0.603535 -0.566091 -0.517893 -0.476467 -0.467344 -0.415254 -0.403253 -0.399674 -0.375947 -0.361295 -0.345122 -0.333751 -0.321566 -0.281060 -0.279584 -0.272191 -0.265025 -0.250567 -0.234604 -0.222509 -0.088207 -0.075183 -0.064007 -0.061325 -0.030468 0.001244 0.026985 0.033615 0.045979 0.046633 0.049944 0.050775 0.064994 0.068850 0.076257 0.076685 0.121230 0.150127 0.155824 0.162555 0.199555 0.226300 0.257754 0.274336 0.289683 0.319711 0.322550 0.343869 0.352241 0.353570 0.361710 0.369822 0.376900 0.381992 0.383007 0.392203 0.398060 0.407042 0.427568 0.427589 0.442059 0.457827 0.468043 0.476597 0.480313 0.489927 0.548040 0.551555 0.608917 0.626545 0.680163 0.701800 0.719012 0.756068 0.792400 0.842234 0.912347 0.927103 0.960485 0.996978 1.042687 1.064173 1.214407 1.318723 1.701886 6.524222 7.907942 8.757526 22.225421 22.478940 22.521065 22.623804 22.627702 22.743053 41.491954 29.116345 15.956851 15.957295 15.957467 15.956466 15.954050 15.954206 2.575469 1.356645 0.877636 0.819271 0.796297 1.542614 1.373846 1.646843 1.522332 1.589897 1.199811 1.416238 1.154478 1.148246 1.078665 1.450888 1.470682 1.411068 1.818891 0.856837 0.881331 0.758624 0.762643 0.912493 0.804648 1.202671 1.323927 1.426021 1.472873 1.649812 1.437978 1.486280 1.221987 0.405837 0.369858 0.390787 0.380546 0.346571 0.354981 0.771863 0.296269 0.969224 0.515197 1.662970 1.846495 1.770475 0.901195 1.051562 1.285764 1.316149 1.267884 1.017854 1.115720 1.369892 1.980932 1.358745 2.266661 1.168443 1.756852 1.476165 2.194286 1.705503 1.880343 1.485617 1.618380 1.067229 1.701882 1.100121 1.033531 1.327172 2.181165 1.137200 1.366727 2.858866 3.163016 2.060258 1.944753 2.613797 2.125524 2.356287 2.057727 2.001705 2.967468 2.842304 2.859077 2.942510 2.722561 2.979726 2.857117 2.596862 2.820670 5.107981 3.132002 3.481372 3.685852 57.391783 57.394240 57.400877 57.391599 57.384530 57.375180 105.845415 3.172113357679D+02 PT227.100S Wed May 3 00:31:08 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Br Br O C C C C C C H H H 0.097049 0.087677 0.053739 -0.397324 0.542959 -0.390547 -0.377538 -0.130166 -0.177722 -0.202439 0.248086 0.278424 0.367803 0.00000 -9.94805 -9.94437 -1.00887 -0.83814 -0.79321 -0.76887 -0.75149 -0.70127 -0.68161 -0.60354 -0.56609 -0.51789 -0.47647 -0.46734 -0.41525 -0.40325 -0.39967 -0.37595 -0.36130 -0.34512 -0.33375 -0.32157 -0.28106 -0.27958 -0.27219 -0.26502 -0.25057 -0.23460 -0.22251 -0.08821 -0.07518 -0.06401 -0.06132 -0.03047 0.00124 0.02698 0.03361 0.04598 0.04663 0.04994 0.05078 0.06499 0.06885 0.07626 0.07668 0.12123 0.15013 0.15582 0.16256 0.19955 0.22630 0.25775 0.27434 0.28968 0.31971 0.32255 0.34387 0.35224 0.35357 0.36171 0.36982 0.37690 0.38199 0.38301 0.39220 0.39806 0.40704 0.42757 0.42759 0.44206 0.45783 0.46804 0.47660 0.48031 0.48993 0.54804 0.55156 0.60892 0.62654 0.68016 0.70180 0.71901 0.75607 0.79240 0.84223 0.91235 0.92710 0.96048 0.99698 1.04269 1.06417 1.21441 1.31872 1.70189 6.52422 7.90794 8.75753 22.22542 22.47894 22.52106 22.62380 22.62770 22.74305 41.49195 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 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 -18.82611 -10.01297 -9.99341 -9.99011 -9.98636 -9.94805 -9.94437 -1.00887 -0.83814 -0.79321 -0.76887 -0.75149 -0.70127 -0.68161 -0.60354 -0.56609 -0.51789 -0.47647 -0.46734 -0.41525 -0.40325 -0.39967 -0.37595 -0.36130 -0.34512 -0.33375 -0.32157 -0.28106 -0.27958 -0.27219 -0.26502 -0.25057 -0.23460 -0.22251 -0.08821 -0.07518 -0.06401 -0.06132 -0.03047 0.00124 0.02698 0.03361 0.04598 0.04663 0.04994 0.05078 0.06499 0.06885 0.07626 0.07668 0.12123 0.15013 0.15582 0.16256 0.19955 0.22630 0.25775 0.27434 0.28968 0.31971 0.32255 0.34387 0.35224 0.35357 0.36171 0.36982 0.37690 0.38199 0.38301 0.39220 0.39806 0.40704 0.42757 0.42759 0.44206 0.45783 0.46804 0.47660 0.48031 0.48993 0.54804 0.55156 0.60892 0.62654 0.68016 0.70180 0.71901 0.75607 0.79240 0.84223 0.91235 0.92710 0.96048 0.99698 1.04269 1.06417 1.21441 1.31872 1.70189 6.52422 7.90794 8.75753 22.22542 22.47894 22.52106 22.62380 22.62770 22.74305 41.49195 0.00003 -0.00033 -0.00023 -0.00024 0.00034 -0.00028 -0.00017 0.01306 0.12210 -0.22211 -0.30926 0.31791 0.05744 0.28131 0.01271 -0.11791 -0.04835 -0.09925 0.05953 -0.00605 -0.00003 -0.11312 0.04945 -0.01881 0.00000 0.03215 0.00000 0.00000 0.01561 -0.00460 0.00000 0.00653 0.00000 0.00000 -0.10092 0.00000 -0.00003 0.11618 -0.13956 -0.01005 0.01691 0.00000 0.00928 -0.00521 0.01564 0.00000 0.00000 -0.02448 -0.00001 0.00875 0.02505 0.02222 -0.00456 -0.00519 -0.06915 0.12833 -0.02252 0.00000 0.00230 -0.01887 0.00000 0.01281 0.00003 0.01943 0.18001 -0.03755 0.00000 -0.00977 -0.02800 -0.05978 -0.00001 0.04373 -0.00101 0.01840 0.00701 0.00000 0.02508 -0.03778 -0.00001 0.00000 -0.02391 -0.04252 0.01830 -0.01766 -0.00003 -0.14260 -0.00203 -0.07256 -0.03287 -0.05718 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0.00000 0.00000 0.05443 0.00000 0.00002 -0.09236 -0.15122 1.10625 0.30276 -0.00001 0.54043 0.22599 0.05057 0.00003 -0.00003 0.15567 0.00033 -0.40942 -0.12921 0.83129 0.07163 -0.39008 0.69089 -0.14556 -0.35746 -0.00001 -0.10848 -0.05192 -0.00003 -0.28004 0.00004 0.15152 -0.20410 -0.06673 0.00001 -0.24523 -0.26128 0.10075 0.00004 0.01616 -0.02573 0.47073 -0.12988 -0.00001 0.09140 -0.35015 -0.00005 -0.00001 0.18310 0.03816 0.03930 0.10651 0.00003 0.31158 1.00649 0.11726 0.53083 -1.60906 -0.32757 -0.91582 0.04177 0.03479 0.80487 0.24665 -0.03207 0.11682 0.37386 -0.38246 -0.05946 -0.15492 -0.00875 -0.02268 -0.05828 0.04391 0.05615 -0.01347 -0.00250 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.21552 0.78915 0.90049 1.38852 1.35696 0.15408 0.50338 0.53929 0.00970 0.02111 0.02019 1.21584 0.79024 1.25369 1.03932 1.35912 0.41745 0.26358 0.54505 0.01459 0.00703 0.01732 1.21513 0.78860 0.92181 1.37475 1.36123 0.16485 0.53219 0.55158 0.00795 0.02500 0.01831 1.13231 0.85941 0.95108 0.90038 1.17057 0.97196 1.31209 0.39091 0.20183 0.51961 1.17443 0.81401 0.77570 0.27969 0.91534 0.79956 0.81931 -0.18689 -0.05064 0.18132 1.17440 0.81403 0.73026 0.74392 0.78227 0.91253 0.86465 -0.00782 0.07886 0.27257 1.17429 0.81414 0.74490 0.52929 0.89293 0.92530 0.82755 0.01584 0.16758 0.25319 1.17451 0.81398 0.74389 0.67294 0.88577 0.82003 0.82376 -0.00891 -0.06547 0.26018 1.17434 0.81407 0.75235 0.51639 0.88308 0.94324 0.80339 -0.05396 0.15473 0.20810 1.17452 0.81403 0.74934 0.64570 0.76854 0.94052 0.81818 -0.04327 0.02616 0.26703 0.50845 0.23838 0.50769 0.21196 0.48109 0.14954 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Br Br O C C C C C C H H H 0.101594 0.076761 0.038598 -0.410156 0.478174 -0.365689 -0.345009 -0.120676 -0.195746 -0.160743 0.253171 0.280358 0.369364 0.00000 6.99169737e-01 -7.86790024e-01 -4.87342971e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7771 -1.9998 -0.0001 2.6753 -88.6150 -74.1576 -88.5195 -4.0458 -0.0005 0.0012 -4.8510 9.6064 -4.7555 -4.0458 -0.0005 0.0012 12.3522 -101.0455 0.0029 20.3433 -17.8747 0.0027 5.6918 -25.1713 -0.0014 0.0014 -2455.5928 -1085.5256 -114.8178 52.5782 0.0189 -1.8229 -0.0185 0.0257 -0.0388 -641.4514 -470.4534 -242.6851 -0.0111 0.0035 17.6506 0 -345.376889 5.529E-9 0.001021 -3.6065833,7.1421521,-3.5355688,-3.0079274,-0.0003598,0.0009209 C01 [X(C6H3Br3O1)] 0.6991697 -0.78679 -0.0000487 @ 0.000948692 -0.000127337 -0.000001401 -0.000038640 0.000252619 -0.000000173 0.000614712 0.000040860 -0.000000107 -0.000846196 -0.000571912 -0.000000231 0.002691166 0.001357334 -0.000000315 -0.002457672 0.001059318 0.000001585 0.000242251 -0.000915611 0.000000666 0.000657401 -0.001935373 0.000001690 0.001910611 0.000576354 -0.000000331 -0.003480398 0.000351399 -0.000000567 -0.000275213 0.000504807 0.000000003 -0.000280603 -0.000396781 -0.000000797 0.000313891 -0.000195677 -0.000000020 327.77559999999994 AuxInfo=1/0/N:9,7,10,8,5,6,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13BrBrBrOC3C3C3C3C3C3HHH/rB:;;;s4;s1s5;s5;s2s6;s8;s3s7s9;s7;s9;s4;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000032930 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C6H3Br3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 327.77559999999994 0 1 AuxInfo=1/0/N:9,7,10,8,5,6,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13BrBrBrOC3C3C3C3C3C3HHH/rB:;;;s4;s1s5;s5;s2s6;s8;s3s7s9;s7;s9;s4;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23487.inp" -scrdir="/scratch/" chk=000032930-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 000032930 1 2 3 4 5 6 7 8 9 10 11 12 13 79 79 79 16 12 12 12 12 12 12 1 1 1 78.9183361 78.9183361 78.9183361 15.9949146 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 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 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| 0.003517 0.001020 0.007879 0.002337 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.548275e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 406.5947813854 109 237 109 34 34 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 327.77559999999994 AuxInfo=1/0/N:9,7,10,8,5,6,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13BrBrBrOC3C3C3C3C3C3HHH/rB:;;;s4;s1s5;s5;s2s6;s8;s3s7s9;s7;s9;s4;/rC:;;;;;;;;;;;;; 0.000000 3.482658 0.000000 6.715987 5.768116 0.000000 3.021846 5.347998 5.368066 0.000000 2.897890 4.263346 4.240041 1.392110 0.000000 1.939646 2.945700 4.777227 2.405730 1.421493 0.000000 4.236303 4.770973 2.912364 2.458454 1.417946 2.464193 0.000000 2.955206 1.948046 4.233306 3.697578 2.442871 1.414673 2.823832 0.000000 4.277626 2.883241 2.913306 4.228886 2.837418 2.465968 2.458961 1.414414 0.000000 4.762243 4.206486 1.953894 3.725836 2.436263 2.823333 1.407239 2.427503 1.409316 0.000000 5.082220 5.866975 3.017495 2.718053 2.185264 3.457361 1.096141 3.919972 3.451064 2.180483 0.000000 5.135609 2.963550 3.025238 5.320910 3.929552 3.453165 3.450010 2.180436 1.092140 2.183708 4.355123 0.000000 4.010201 6.187454 5.290508 0.989349 1.981190 3.251417 2.522593 4.420934 4.703004 3.917953 2.356133 5.781014 0.000000 C6H3Br3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 327.77559999999994 AuxInfo=1/0/N:9,7,10,8,5,6,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13BrBrBrOC3C3C3C3C3C3HHH/rB:;;;s4;s1s5;s5;s2s6;s8;s3s7s9;s7;s9;s4;/rC:;;;;;;;;;;;;; 0.6940774 0.2453237 0.1812576 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= 2016 NPrTT= 9627 LenC2= 1998 LenP2D= 7408. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 109 RedAO= T EigKep= 6.04D-04 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 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= 13 MxSgA2= 13. 1 Closed 1 1 1 -345.245080783315 -345.266485844582 -0.021405061267 -345.372284764257 -0.105798919675 -345.370903550690 0.001381213567 -345.375372377226 -0.004468826536 -345.376904041795 -0.001531664569 -345.376939204894 -0.000035163099 -345.376939510055 -0.000000305161 -345.376940108487 -0.000000598432 -345.376940129219 -0.000000020732 -345.376940131983 -0.000000002764 -345.376940132301 -0.000000000318 -345.376940132319 -0.000000000018 -345.376940132320 -0.000000000001 -345.376940132 14 3.172113232562e+02 -1.602523452946e+03 5.333404081722e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18960617. IVT= 55699 IEndB= 55699 NGot= 939524096 MDV= 921495388 LenX= 921495388 LenY= 921483066 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= 5995 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523853 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18939649. 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= 5995 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 40 vectors produced by pass 0 Test12= 6.07D-15 2.38D-09 XBig12= 3.59D+02 1.12D+01. AX will form 40 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 6.07D-15 2.38D-09 XBig12= 6.49D+01 1.69D+00. 39 vectors produced by pass 2 Test12= 6.07D-15 2.38D-09 XBig12= 1.30D+00 3.17D-01. 39 vectors produced by pass 3 Test12= 6.07D-15 2.38D-09 XBig12= 3.50D-03 8.20D-03. 37 vectors produced by pass 4 Test12= 6.07D-15 2.38D-09 XBig12= 5.92D-07 9.33D-05. 10 vectors produced by pass 5 Test12= 6.07D-15 2.38D-09 XBig12= 1.41D-10 2.14D-06. 2 vectors produced by pass 6 Test12= 6.07D-15 2.38D-09 XBig12= 3.04D-14 3.93D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 206 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.286 1.496 126.787 0.010 0.004 39.421 326.172 -1.686 243.573 0.007 0.013 53.470 (Enter /mnt/data/applications/G09/g09/l716.exe) PT351.300S Wed May 3 00:32:42 2017 -18.82611 -10.01297 -9.99341 -9.99011 -9.98636 -9.94805 -9.94437 -1.00887 -0.83814 -0.79321 -0.76887 -0.75149 -0.70128 -0.68161 -0.60354 -0.56609 -0.51789 -0.47646 -0.46734 -0.41526 -0.40326 -0.39967 -0.37595 -0.36130 -0.34512 -0.33375 -0.32156 -0.28105 -0.27959 -0.27220 -0.26502 -0.25057 -0.23460 -0.22251 -0.08820 -0.07519 -0.06401 -0.06132 -0.03047 0.00124 0.02699 0.03360 0.04595 0.04663 0.04993 0.05077 0.06499 0.06886 0.07626 0.07667 0.12123 0.15012 0.15582 0.16256 0.19954 0.22630 0.25775 0.27426 0.28970 0.31972 0.32253 0.34387 0.35226 0.35357 0.36178 0.36983 0.37689 0.38200 0.38301 0.39222 0.39805 0.40707 0.42758 0.42760 0.44218 0.45784 0.46812 0.47662 0.48030 0.48993 0.54804 0.55155 0.60892 0.62655 0.68016 0.70186 0.71902 0.75605 0.79240 0.84223 0.91235 0.92711 0.96048 0.99697 1.04268 1.06420 1.21441 1.31869 1.70189 6.52422 7.90791 8.75748 22.22542 22.47894 22.52106 22.62380 22.62770 22.74305 41.49195 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Br Br O C C C C C C H H H 0.101559 0.076835 0.038576 -0.410150 0.478084 -0.365520 -0.344943 -0.120924 -0.195799 -0.160653 0.253179 0.280381 0.369373 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br Br Br O C C C C C C 0.101559 0.076835 0.038576 -0.040777 0.478084 -0.365520 -0.091763 -0.120924 0.084582 -0.160653 0.00000 7.51702995e-01 7.36449174e-01 4.79323236e-05 1.83285915e+02 1.49634637e+00 1.26786910e+02 9.71872705e-03 3.84093698e-03 3.94209461e+01 0.0004 0.0004 0.0005 3.7854 7.7351 8.3010 57.3029 119.2754 123.7248 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 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 57.2974 119.2752 123.7241 133.7925 204.1728 208.2989 240.2335 284.7277 286.1863 356.0630 425.0582 513.1514 521.1020 540.3782 564.9262 701.9465 732.3723 831.4616 855.9586 877.0148 1003.9972 1106.7792 1123.0519 1201.3206 1256.1544 1360.6523 1376.1085 1437.2534 1548.4192 1577.6666 3141.7641 3185.4048 3584.8426 13.6678 41.2639 8.6272 34.7037 53.5224 4.8557 7.6110 4.6829 15.4038 1.2140 8.5992 4.6985 4.8143 8.6814 4.7177 4.1715 10.2720 1.5413 1.4003 10.7405 7.6996 1.8139 1.7189 1.6635 1.9946 7.8415 3.7424 3.0079 7.0321 7.2085 1.0926 1.0932 1.0662 0.0264 0.3459 0.0778 0.3660 1.3146 0.1241 0.2588 0.2237 0.7433 0.0907 0.9154 0.7290 0.7702 1.4936 0.8871 1.2110 3.2462 0.6278 0.6045 4.8673 4.5728 1.3091 1.2773 1.4144 1.8544 8.5535 4.1755 3.6608 9.9337 10.5712 6.3541 6.5354 8.0729 0.2332 0.0979 0.5194 0.0447 0.0766 0.5310 6.6523 24.2768 0.4427 122.6402 9.4607 14.2183 6.3272 9.2479 10.3581 6.4180 41.7245 33.0051 20.9560 113.9943 39.3758 55.4299 123.4255 114.0323 13.1100 31.0925 72.4134 62.0437 67.0969 122.7944 2.7023 0.9124 55.5956 35 35 35 8 6 6 6 6 6 6 1 1 1 0.00 0.00 0.23 0.00 0.00 -0.11 0.00 0.00 0.14 0.00 0.00 -0.48 0.00 0.00 -0.31 0.00 0.00 -0.12 0.00 0.00 -0.29 0.00 0.00 -0.10 0.00 0.00 -0.08 0.00 0.00 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