Gaussian 09 GINC-KIMIK2133 CBGUSER 000032931 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:9,7,10,8,6,5,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13BrBrBrOC3C3C3C3C3C3HHH/rB:;;;s4;s1s5;s5;s2s7;s6;s3s8s9;s7;s9;s4;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1018.inp" -scrdir="/scratch/" chk=000032931.chk nprocshared=8 mem=31GB #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 000032931 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 9 8 11 10 10 12 1.8957 1.9006 1.9012 1.3634 0.9728 1.3949 1.3948 1.395 1.3948 1.0878 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 8 2 2 7 6 6 10 3 3 8 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 6 7 7 5 9 9 8 11 11 7 10 10 10 12 12 8 9 9 108.2379 121.424 118.57 120.0059 121.1434 118.8575 119.9991 119.9994 119.2096 120.791 117.0583 122.9386 120.0031 119.9931 119.8251 120.1818 122.9234 117.0772 119.9994 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 7 7 6 6 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 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 6 7 1 9 1 9 8 11 8 11 10 12 10 12 2 10 2 10 3 9 3 9 3 8 3 8 -0.0419 -179.9686 0.0711 -179.9257 179.9968 0.0 179.9373 -0.0388 0.0095 -179.9666 179.9984 -0.0056 -0.0047 179.9913 -179.9257 -0.0142 0.05 179.9615 -0.0196 179.9155 -179.9256 0.0095 179.9388 0.0 -0.0572 -179.996 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= 2000 LenP2D= 7447. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 109 RedAO= T EigKep= 4.82D-04 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02155 0.02155 0.02155 0.02156 0.02156 0.02156 0.02157 0.02158 0.02160 0.02176 0.14023 0.16000 0.16219 0.18184 0.18370 0.19227 0.21712 0.23800 0.24233 0.25000 0.25002 0.25433 0.26816 0.35039 0.35162 0.42187 0.42756 0.45060 0.46458 0.46532 0.48610 0.52228 0.54527 RFO step: Lambda=-9.03228158D-07. 1 2 0.00042788 0.00000015 0.00000011 0.00000004 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 3.70606 3.68086 3.68132 2.62650 1.87916 2.68122 2.67090 2.65612 2.66080 2.06427 2.67793 2.67071 2.06447 1.93172 2.16644 2.04616 2.07058 2.07241 2.09528 2.11550 2.10397 2.06343 2.11578 2.05182 2.13124 2.10013 2.08996 2.10059 2.09263 2.13981 2.05714 2.08623 -0.00014 3.14148 0.00004 -3.14156 -3.14158 0.00001 3.14156 -0.00004 -0.00001 3.14158 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14159 0.00002 -3.14159 -3.14157 0.00001 3.14157 -0.00001 -0.00002 3.14159 0.00037 0.00011 0.00006 -0.00018 0.00005 0.00010 0.00015 -0.00003 0.00002 -0.00003 0.00003 0.00019 -0.00006 -0.00005 0.00028 -0.00015 -0.00012 0.00003 -0.00015 0.00012 0.00002 -0.00004 0.00001 -0.00004 -0.00003 0.00007 -0.00002 0.00003 -0.00001 0.00010 -0.00003 -0.00007 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 0.00018 -0.00002 -0.00012 0.00007 0.00013 -0.00014 0.00008 -0.00014 -0.00010 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00005 0.00005 -0.00010 -0.00035 0.00012 0.00024 -0.00007 -0.00003 0.00009 -0.00002 -0.00005 0.00008 -0.00016 0.00012 0.00004 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00207 0.00058 0.00026 -0.00038 0.00013 0.00017 0.00036 -0.00013 0.00001 -0.00008 0.00006 0.00042 -0.00017 -0.00057 0.00117 -0.00065 -0.00052 0.00000 -0.00057 0.00057 0.00006 -0.00021 0.00015 -0.00018 -0.00014 0.00033 -0.00016 0.00023 -0.00007 0.00041 -0.00014 -0.00028 0.00006 0.00005 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00225 0.00056 0.00015 -0.00031 0.00026 0.00003 0.00045 -0.00027 -0.00009 -0.00010 0.00004 0.00040 -0.00020 -0.00059 0.00123 -0.00061 -0.00062 -0.00035 -0.00046 0.00081 -0.00001 -0.00024 0.00025 -0.00020 -0.00020 0.00040 -0.00032 0.00035 -0.00003 0.00042 -0.00017 -0.00026 0.00007 0.00005 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 3.70831 3.68142 3.68146 2.62619 1.87942 2.68125 2.67135 2.65585 2.66071 2.06417 2.67797 2.67111 2.06427 1.93113 2.16767 2.04555 2.06996 2.07206 2.09482 2.11631 2.10396 2.06320 2.11603 2.05162 2.13104 2.10053 2.08964 2.10094 2.09260 2.14024 2.05698 2.08597 -0.00007 3.14153 0.00002 -3.14158 -3.14158 0.00000 3.14158 -0.00001 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 0.00001 -3.14159 -3.14159 0.00000 3.14158 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000365 0.000087 0.001658 0.000428 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.772882e-07 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 9 8 11 10 10 12 1.9612 1.9478 1.9481 1.3899 0.9944 1.4188 1.4134 1.4056 1.408 1.0924 1.4171 1.4133 1.0925 -DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001 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 8 2 2 7 6 6 10 3 3 8 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 6 7 7 5 9 9 8 11 11 7 10 10 10 12 12 8 9 9 110.6794 124.1281 117.2362 118.6357 118.7405 120.0505 121.2091 120.5485 118.226 121.2255 117.5607 122.1109 120.3285 119.7461 120.355 119.8989 122.6023 117.8656 119.5321 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 7 7 6 6 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 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 6 7 1 9 1 9 8 11 8 11 10 12 10 12 2 10 2 10 3 9 3 9 3 8 3 -0.008 179.9935 0.0021 -179.9981 -179.9994 0.0004 179.9981 -0.0021 -0.0005 179.9993 179.9999 -0.0004 0.0001 179.9998 180.0003 0.0001 0.0005 -179.9997 0.0011 -179.9998 -179.9987 0.0004 179.9986 -0.0005 -0.0011 -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:9,7,10,8,6,5,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13BrBrBrOC3C3C3C3C3C3HHH/rB:;;;s4;s1s5;s5;s2s7;s6;s3s8s9;s7;s9;s4;/rC:;;;;;;;;;;;;; 0.000000 6.584529 0.000000 5.634799 3.461791 0.000000 3.120106 5.184282 6.052912 0.000000 2.876549 4.141895 4.689535 1.363388 0.000000 1.895664 4.688867 4.142949 2.405773 1.394926 0.000000 4.177660 2.823064 4.199073 2.371292 1.394768 2.416018 0.000000 4.685201 1.900597 2.905819 3.649139 2.415856 2.789760 1.394830 0.000000 2.844694 4.198635 2.823963 3.671851 2.416158 1.395026 2.789928 2.416127 0.000000 4.155844 2.905445 1.901227 4.152878 2.789773 2.416063 2.416111 1.395010 1.394901 0.000000 5.023461 2.916508 5.069448 2.589528 2.146976 3.396434 1.087796 2.163857 3.877650 3.407199 0.000000 2.939706 5.063042 2.906397 4.555343 3.401069 2.154052 3.878020 3.403460 1.088096 2.157736 4.965725 0.000000 2.472634 5.991973 6.427036 0.972836 1.906683 2.409886 3.173231 4.321570 3.796789 4.566129 3.535459 4.506550 0.000000 0.7631787 0.2456637 0.1858420 -9.94754 -9.93790 -1.01960 -0.85015 -0.81299 -0.77941 -0.76582 -0.70504 -0.68044 -0.59913 -0.58315 -0.51986 -0.48404 -0.45446 -0.42801 -0.41136 -0.41116 -0.37807 -0.36273 -0.35561 -0.33399 -0.32515 -0.29722 -0.29330 -0.28105 -0.26911 -0.25631 -0.23880 -0.21723 -0.07496 -0.07415 -0.05544 -0.05521 -0.01976 0.01378 0.02463 0.03205 0.03904 0.04499 0.04713 0.05878 0.06330 0.07063 0.08236 0.08662 0.13307 0.16278 0.16992 0.19078 0.19472 0.22173 0.26129 0.27596 0.31582 0.32134 0.32812 0.34111 0.34950 0.35595 0.35858 0.36757 0.36779 0.37304 0.39030 0.39941 0.40684 0.40995 0.42353 0.42598 0.44189 0.44842 0.45877 0.47139 0.49697 0.50744 0.52333 0.57816 0.59665 0.68848 0.69249 0.70076 0.72613 0.74140 0.82033 0.87216 0.93061 0.94464 0.97356 0.97855 1.03043 1.08101 1.23208 1.33577 1.71384 6.85397 8.44443 8.94229 22.22859 22.47067 22.55180 22.62432 22.65125 22.77423 41.50636 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 -18.81689 -10.00242 -9.98479 -9.98195 -9.98009 -9.94754 -9.93790 -1.01960 -0.85015 -0.81299 -0.77941 -0.76582 -0.70504 -0.68044 -0.59913 -0.58315 -0.51986 -0.48404 -0.45446 -0.42801 -0.41136 -0.41116 -0.37807 -0.36273 -0.35561 -0.33399 -0.32515 -0.29722 -0.29330 -0.28105 -0.26911 -0.25631 -0.23880 -0.21723 -0.07496 -0.07415 -0.05544 -0.05521 -0.01976 0.01378 0.02463 0.03205 0.03904 0.04499 0.04713 0.05878 0.06330 0.07063 0.08236 0.08662 0.13307 0.16278 0.16992 0.19078 0.19472 0.22173 0.26129 0.27596 0.31582 0.32134 0.32812 0.34111 0.34950 0.35595 0.35858 0.36757 0.36779 0.37304 0.39030 0.39941 0.40684 0.40995 0.42353 0.42598 0.44189 0.44842 0.45877 0.47139 0.49697 0.50744 0.52333 0.57816 0.59665 0.68848 0.69249 0.70076 0.72613 0.74140 0.82033 0.87216 0.93061 0.94464 0.97356 0.97855 1.03043 1.08101 1.23208 1.33577 1.71384 6.85397 8.44443 8.94229 22.22859 22.47067 22.55180 22.62432 22.65125 22.77423 41.50636 0.00007 -0.00035 -0.00022 0.00020 -0.00017 -0.00016 -0.00022 0.02303 0.15525 0.41284 -0.03300 0.29179 -0.13937 -0.19506 0.09097 0.09228 -0.10252 0.06022 -0.08874 -0.03137 0.00900 -0.09810 0.00039 0.03273 0.00001 0.01693 0.00002 -0.00912 0.00000 -0.00455 -0.00001 0.00235 0.00001 -0.00001 -0.11748 0.00337 -0.17163 -0.02163 -0.05114 0.00717 0.03894 0.00001 -0.00732 0.02817 -0.00001 -0.00003 0.01031 -0.05828 -0.04258 -0.00056 0.03997 -0.00962 -0.00665 -0.05736 -0.11302 -0.07079 0.04595 -0.00002 0.01945 0.11488 -0.00058 -0.04466 0.00002 -0.02340 -0.12257 -0.00127 -0.02588 0.02053 0.01405 -0.03347 0.05111 0.00026 -0.00001 0.00570 0.01916 -0.00006 0.00660 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-0.04910 -0.00007 -0.07163 0.00007 -0.41737 0.29066 0.00034 -0.02989 -0.10972 -0.29919 0.12751 0.35030 0.00367 0.00080 0.24912 -0.24272 0.00068 -0.58827 0.00253 0.00323 -0.54064 0.08389 -0.31792 -0.03322 0.00079 -0.43742 0.18342 0.47796 0.15230 -0.80909 -1.86878 0.02726 -0.11529 1.16376 0.12690 -0.40208 -0.68956 -0.57484 0.23855 0.37049 -0.63233 -0.60868 0.09020 -0.00023 0.05022 0.02084 0.01078 -0.04795 -0.02643 -0.01373 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 1.21417 0.79818 1.03163 1.26835 1.37088 0.22591 0.43353 0.54317 0.00909 0.01525 0.01737 1.21419 0.79545 1.03604 1.26983 1.35863 0.23344 0.43084 0.53861 0.00963 0.01291 0.01706 1.21388 0.79500 1.10067 1.20229 1.36220 0.28479 0.38107 0.54206 0.01232 0.01129 0.01805 1.13225 0.85946 0.94849 0.88910 0.99504 1.18054 1.30658 0.17814 0.38133 0.51398 1.17436 0.81399 0.77765 0.22752 0.85785 0.88973 0.82840 -0.09041 -0.13881 0.17113 1.17433 0.81401 0.73288 0.71276 0.81559 0.90397 0.88404 0.06607 0.08660 0.30879 1.17428 0.81405 0.75128 0.51103 0.88981 0.95683 0.80836 -0.04771 0.21688 0.21731 1.17442 0.81398 0.74109 0.67077 0.83449 0.90557 0.83372 -0.02398 -0.07160 0.26176 1.17435 0.81400 0.75664 0.48264 0.89230 0.95946 0.78236 -0.13449 0.19556 0.19033 1.17437 0.81400 0.73661 0.68745 0.84512 0.88062 0.86151 0.01309 -0.07019 0.26367 0.50775 0.20125 0.51088 0.21148 0.48655 0.16718 -1.9017 -0.6786 0.0017 2.0192 -81.1880 -83.8108 -87.9039 2.5031 0.0007 -0.0013 3.1129 0.4901 -3.6030 2.5031 0.0007 -0.0013 -92.1547 39.6410 -0.0597 -12.4263 13.4217 0.0234 -23.2519 17.2548 -0.0140 0.0015 -2445.3914 -1114.8173 -113.1857 -82.9389 -0.0746 -74.2120 0.0098 -0.1026 0.0336 -609.8151 -477.5756 -219.5843 0.0173 0.0159 -35.0345 0 0 0 0 0 0 0 0 0 0 0 0 0 327.77559999999994 AuxInfo=1/0/N:9,7,10,8,6,5,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13BrBrBrOC3C3C3C3C3C3HHH/rB:;;;s4;s1s5;s5;s2s7;s6;s3s8s9;s7;s9;s4;/rC:;;;;;;;;;;;;; 0.000000 6.716756 0.000000 5.791669 3.502124 0.000000 3.192754 5.262581 6.178243 0.000000 2.921511 4.223001 4.789241 1.389883 0.000000 1.961163 4.756076 4.217352 2.481463 1.418839 0.000000 4.242487 2.883494 4.272848 2.393220 1.413381 2.435743 0.000000 4.770299 1.947828 2.962769 3.693307 2.450142 2.809192 1.408034 0.000000 2.929588 4.267142 2.892402 3.755263 2.460771 1.405557 2.824754 2.445383 0.000000 4.253739 2.955790 1.948069 4.230423 2.841989 2.438059 2.450680 1.417100 1.413280 0.000000 5.077928 2.982814 5.146824 2.580622 2.156688 3.418508 1.092363 2.184153 3.916948 3.448101 0.000000 3.035088 5.130569 2.971254 4.649014 3.449725 2.172800 3.917224 3.436401 1.092470 2.174878 5.009397 0.000000 2.580060 6.120238 6.622441 0.994409 1.974025 2.548800 3.238067 4.420036 3.944589 4.706257 3.557601 4.668254 0.000000 0.7407635 0.2349453 0.1783718 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 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= 2000 LenP2D= 7413. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 109 RedAO= T EigKep= 5.56D-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 -345.230068379454 -345.255778475816 -0.025710096363 -345.370371496153 -0.114593020337 -345.369472220316 0.000899275837 -345.373780682850 -0.004308462533 -345.374955701881 -0.001175019032 -345.374989156179 -0.000033454297 -345.374989815733 -0.000000659554 -345.374990140742 -0.000000325009 -345.374990156101 -0.000000015359 -345.374990159973 -0.000000003872 -345.374990160515 -0.000000000542 -345.374990160534 -0.000000000019 -345.374990160541 -0.000000000007 -345.374990161 14 3.177589450797e+02 -1.615534568908e+03 5.393961356553e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18960663. IVT= 55745 IEndB= 55745 NGot= 4160749568 MDV= 4142720814 LenX= 4142720814 LenY= 4142708492 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. -7.48190668e-01 -2.66991083e-01 6.83772580e-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 -0.022735555 -0.008973055 0.000012403 0.016933852 0.007694661 -0.000021522 0.016473715 -0.010923437 -0.000011327 -0.001314614 0.023844415 -0.000040399 -0.001041807 0.004850224 0.000080822 0.017705933 -0.011020565 -0.000040873 0.002872950 0.007906673 -0.000042980 -0.002897602 0.006783286 0.000059593 -0.005837212 -0.007823067 -0.000036401 0.001560721 -0.006286342 0.000026677 -0.001417997 0.002885843 -0.000001542 0.000729075 -0.003031789 0.000002565 -0.021031459 -0.005906846 0.000012984 0.023844415 0.008949482 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -345.382106102951 -345.382121253593 -0.000015150642 -345.382117517321 0.000003736272 -345.382122632172 -0.000005114852 -345.382122705846 -0.000000073674 -345.382122728857 -0.000000023011 -345.382122729762 -0.000000000905 -345.382122729968 -0.000000000206 -345.382122729990 -0.000000000022 -345.382122729990 0.000000000000 -345.382122730 10 3.172231888765e+02 -1.600937656254e+03 5.324525865237e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18960663. IVT= 55745 IEndB= 55745 NGot= 4160749568 MDV= 4142720814 LenX= 4142720814 LenY= 4142708492 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 -18.821750 -10.010405 -9.992810 -9.991727 -9.989193 -9.955148 -9.945087 -1.005256 -0.840644 -0.799505 -0.771846 -0.759696 -0.705904 -0.680775 -0.594752 -0.582022 -0.515810 -0.478865 -0.451809 -0.428721 -0.405209 -0.403885 -0.376287 -0.359871 -0.349900 -0.334994 -0.319149 -0.294144 -0.290353 -0.281494 -0.269707 -0.257116 -0.241346 -0.220447 -0.091011 -0.077783 -0.071504 -0.063703 -0.035333 0.008056 0.022220 0.032792 0.037962 0.043850 0.046573 0.056053 0.062597 0.064854 0.078815 0.079188 0.118188 0.152796 0.164735 0.183682 0.189883 0.214832 0.254826 0.274809 0.312224 0.320201 0.327183 0.335605 0.348107 0.348114 0.359263 0.363433 0.364654 0.366825 0.381298 0.388298 0.400528 0.405376 0.419414 0.426312 0.439503 0.450283 0.459649 0.472586 0.491030 0.500517 0.522949 0.553558 0.569676 0.684153 0.686326 0.699584 0.715087 0.735153 0.810646 0.852821 0.922489 0.942481 0.968278 0.973152 1.017709 1.077013 1.225906 1.326284 1.702771 6.631672 8.078859 8.691427 22.221990 22.462938 22.540110 22.602204 22.634828 22.746727 41.496979 29.116377 15.956627 15.957325 15.956465 15.957138 15.954369 15.953818 2.566567 1.350851 0.830517 0.801620 0.841632 1.489840 1.482295 1.448000 1.712210 1.536456 1.274478 1.325515 1.266168 1.066993 1.119013 1.433377 1.324577 1.288339 1.940051 0.983529 0.808810 0.839175 0.748569 0.963197 0.774019 1.103987 1.439691 1.412442 1.432285 1.434930 1.696674 1.540390 0.878576 0.458012 0.250556 0.295481 0.321915 0.426641 0.734820 0.283456 0.738310 0.581704 1.069759 1.885146 1.704969 1.217096 1.206617 1.251991 1.262183 1.352762 1.265035 1.278449 1.172647 1.360317 1.623108 1.594040 1.368941 1.322286 1.562341 1.854971 1.469629 2.290405 2.251689 1.730826 1.487753 1.759950 1.024722 1.110185 1.028587 1.230132 1.184862 1.354143 2.396707 2.088463 2.800499 2.923540 2.617313 1.921264 1.925706 2.309697 2.194054 2.173886 2.980913 2.949735 2.654928 2.927809 2.975607 2.738354 2.911422 2.670111 2.814382 5.102551 3.153500 3.531823 3.666214 57.391711 57.398666 57.401719 57.379850 57.394431 57.375971 105.845276 3.172231888765D+02 PT327S Wed May 3 00:27:39 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 0.072463 0.083375 0.076373 -0.384904 0.488589 -0.499046 -0.292129 -0.140220 -0.113152 -0.206263 0.291006 0.277642 0.346265 0.00000 -9.95515 -9.94509 -1.00526 -0.84064 -0.79950 -0.77185 -0.75970 -0.70590 -0.68078 -0.59475 -0.58202 -0.51581 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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 -18.82175 -10.01041 -9.99281 -9.99173 -9.98919 -9.95515 -9.94509 -1.00526 -0.84064 -0.79950 -0.77185 -0.75970 -0.70590 -0.68078 -0.59475 -0.58202 -0.51581 -0.47887 -0.45181 -0.42872 -0.40521 -0.40389 -0.37629 -0.35987 -0.34990 -0.33499 -0.31915 -0.29414 -0.29035 -0.28149 -0.26971 -0.25712 -0.24135 -0.22045 -0.09101 -0.07778 -0.07150 -0.06370 -0.03533 0.00806 0.02222 0.03279 0.03796 0.04385 0.04657 0.05605 0.06260 0.06485 0.07882 0.07919 0.11819 0.15280 0.16474 0.18368 0.18988 0.21483 0.25483 0.27481 0.31222 0.32020 0.32718 0.33560 0.34811 0.34811 0.35926 0.36343 0.36465 0.36682 0.38130 0.38830 0.40053 0.40538 0.41941 0.42631 0.43950 0.45028 0.45965 0.47259 0.49103 0.50052 0.52295 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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 1.21570 0.79034 1.01067 1.27524 1.36902 0.23425 0.46122 0.55323 0.00954 0.01478 0.01851 1.21563 0.79024 1.02415 1.26860 1.35949 0.24088 0.44009 0.54525 0.00954 0.01263 0.01760 1.21545 0.79035 1.08198 1.20745 1.36283 0.28531 0.39485 0.54715 0.01242 0.01118 0.01826 1.13230 0.85943 0.94932 0.90055 0.98452 1.16573 1.30750 0.19130 0.39004 0.51822 1.17442 0.81404 0.77467 0.27520 0.84341 0.87660 0.82119 -0.05954 -0.13010 0.18193 1.17444 0.81404 0.73462 0.71248 0.79231 0.88404 0.87414 0.07118 0.05118 0.30020 1.17432 0.81408 0.75209 0.52582 0.87966 0.95361 0.80158 -0.05145 0.20734 0.22242 1.17449 0.81401 0.74186 0.68093 0.81740 0.88965 0.82679 -0.00526 -0.06456 0.25982 1.17437 0.81404 0.75690 0.50493 0.88107 0.95755 0.78059 -0.12703 0.18793 0.19851 1.17446 0.81403 0.73726 0.69821 0.82534 0.86621 0.85215 0.02451 -0.05643 0.26360 0.50526 0.20563 0.50760 0.21497 0.47339 0.16711 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 0.047498 0.075873 0.072759 -0.398914 0.428184 -0.408641 -0.279474 -0.135138 -0.128861 -0.199340 0.289113 0.277434 0.359507 0.00000 -7.64060419e-01 -2.07453180e-01 2.72309107e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9420 -0.5273 0.0000 2.0124 -80.8342 -83.9221 -88.4902 1.4512 -0.0003 -0.0004 3.5813 0.4934 -4.0747 1.4512 -0.0003 -0.0004 -97.2189 41.1706 -0.0125 -13.2245 16.6158 -0.0024 -24.1196 17.8382 -0.0058 0.0014 -2537.8540 -1147.8296 -114.5753 -96.3577 0.1105 -78.9218 -0.0021 0.1447 0.0003 -631.9461 -500.1599 -225.8982 -0.0029 0.0456 -35.7315 0 -345.3821227 5.563E-9 1.775E-4 2.662604,0.3668521,-3.029456,1.0789683,-0.0002248,-0.0003054 C01 [X(C6H3Br3O1)] -0.7640604 -0.2074532 0.0000027 @ -0.000296495 -0.000223990 0.000000051 0.000082528 0.000080034 -0.000000082 0.000044064 -0.000043435 -0.000000410 0.000272873 0.000066412 -0.000002541 -0.000580095 0.000007729 0.000001707 0.000579035 0.000168657 -0.000000718 0.000160255 0.000131261 -0.000000252 -0.000198671 -0.000055822 0.000000156 -0.000279352 -0.000204517 -0.000000212 0.000250525 0.000111227 0.000000594 -0.000044070 -0.000023987 0.000000359 0.000044839 0.000056853 0.000000094 -0.000035437 -0.000070420 0.000001253 327.77559999999994 AuxInfo=1/0/N:9,7,10,8,6,5,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13BrBrBrOC3C3C3C3C3C3HHH/rB:;;;s4;s1s5;s5;s2s7;s6;s3s8s9;s7;s9;s4;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000032931 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:9,7,10,8,6,5,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13BrBrBrOC3C3C3C3C3C3HHH/rB:;;;s4;s1s5;s5;s2s7;s6;s3s8s9;s7;s9;s4;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1557.inp" -scrdir="/scratch/" chk=000032931-Freq.chk nprocshared=8 mem=31GB #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 000032931 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| 0.000614 0.000172 0.002903 0.000921 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.626873e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 405.8797632453 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:9,7,10,8,6,5,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13BrBrBrOC3C3C3C3C3C3HHH/rB:;;;s4;s1s5;s5;s2s7;s6;s3s8s9;s7;s9;s4;/rC:;;;;;;;;;;;;; 0.000000 6.716756 0.000000 5.791669 3.502124 0.000000 3.192754 5.262581 6.178243 0.000000 2.921511 4.223001 4.789240 1.389883 0.000000 1.961163 4.756076 4.217352 2.481463 1.418838 0.000000 4.242486 2.883494 4.272848 2.393220 1.413380 2.435742 0.000000 4.770299 1.947829 2.962769 3.693307 2.450141 2.809191 1.408033 0.000000 2.929588 4.267143 2.892402 3.755264 2.460771 1.405558 2.824754 2.445383 0.000000 4.253739 2.955790 1.948069 4.230423 2.841988 2.438059 2.450680 1.417100 1.413280 0.000000 5.077928 2.982814 5.146824 2.580622 2.156688 3.418508 1.092364 2.184153 3.916949 3.448101 0.000000 3.035088 5.130569 2.971254 4.649015 3.449725 2.172801 3.917224 3.436401 1.092470 2.174879 5.009397 0.000000 2.580060 6.120238 6.622440 0.994409 1.974026 2.548799 3.238066 4.420035 3.944590 4.706256 3.557601 4.668254 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:9,7,10,8,6,5,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13BrBrBrOC3C3C3C3C3C3HHH/rB:;;;s4;s1s5;s5;s2s7;s6;s3s8s9;s7;s9;s4;/rC:;;;;;;;;;;;;; 0.7407635 0.2349453 0.1783718 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= 2000 LenP2D= 7413. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 109 RedAO= T EigKep= 5.56D-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 -345.251018973760 -345.269204055643 -0.018185081883 -345.377172223699 -0.107968168056 -345.375999448749 0.001172774950 -345.380578879993 -0.004579431243 -345.382050813835 -0.001471933842 -345.382087367420 -0.000036553584 -345.382087899123 -0.000000531704 -345.382088235827 -0.000000336704 -345.382088252541 -0.000000016714 -345.382088254825 -0.000000002284 -345.382088255529 -0.000000000704 -345.382088255548 -0.000000000019 -345.382088255556 -0.000000000008 -345.382088256 14 3.172231108441e+02 -1.600937597807e+03 5.324526354617e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18960835. IVT= 55917 IEndB= 55917 NGot= 4160749568 MDV= 4142720642 LenX= 4142720642 LenY= 4142708320 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= 4160749325 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18939432. 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. 39 vectors produced by pass 0 Test12= 6.07D-15 2.38D-09 XBig12= 3.65D+02 9.98D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 6.07D-15 2.38D-09 XBig12= 6.20D+01 1.76D+00. 39 vectors produced by pass 2 Test12= 6.07D-15 2.38D-09 XBig12= 1.07D+00 2.21D-01. 39 vectors produced by pass 3 Test12= 6.07D-15 2.38D-09 XBig12= 2.73D-03 9.74D-03. 38 vectors produced by pass 4 Test12= 6.07D-15 2.38D-09 XBig12= 4.66D-07 7.40D-05. 10 vectors produced by pass 5 Test12= 6.07D-15 2.38D-09 XBig12= 1.58D-10 1.98D-06. 2 vectors produced by pass 6 Test12= 6.07D-15 2.38D-09 XBig12= 1.66D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 206 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.524 -2.989 121.075 0.015 -0.004 39.209 332.401 -12.291 235.393 0.029 -0.011 53.212 (Enter /mnt/data/applications/G09/g09/l716.exe) PT264.900S Wed May 3 00:28:29 2017 -18.82175 -10.01041 -9.99281 -9.99173 -9.98920 -9.95515 -9.94509 -1.00525 -0.84065 -0.79950 -0.77184 -0.75970 -0.70590 -0.68077 -0.59475 -0.58202 -0.51581 -0.47887 -0.45181 -0.42872 -0.40520 -0.40389 -0.37629 -0.35987 -0.34990 -0.33499 -0.31914 -0.29413 -0.29035 -0.28149 -0.26971 -0.25712 -0.24134 -0.22044 -0.09102 -0.07778 -0.07150 -0.06370 -0.03533 0.00806 0.02222 0.03280 0.03792 0.04385 0.04662 0.05606 0.06261 0.06485 0.07883 0.07921 0.11818 0.15281 0.16475 0.18369 0.18990 0.21483 0.25483 0.27464 0.31219 0.32021 0.32722 0.33557 0.34813 0.34815 0.35923 0.36346 0.36463 0.36683 0.38129 0.38830 0.40035 0.40541 0.41944 0.42633 0.43955 0.45031 0.45953 0.47261 0.49103 0.50051 0.52293 0.55355 0.56970 0.68414 0.68639 0.69962 0.71508 0.73518 0.81061 0.85281 0.92247 0.94249 0.96828 0.97316 1.01771 1.07704 1.22586 1.32628 1.70279 6.63167 8.07893 8.69145 22.22198 22.46293 22.54010 22.60220 22.63482 22.74672 41.49698 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 0.047480 0.075871 0.072751 -0.398929 0.428204 -0.408462 -0.279606 -0.135015 -0.129021 -0.199365 0.289136 0.277464 0.359491 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 0.047480 0.075871 0.072751 -0.039438 0.428204 -0.408462 0.009530 -0.135015 0.148443 -0.199365 0.00000 7.89603424e-01 5.82284761e-02 3.13836520e-06 1.87524209e+02 -2.98909065e+00 1.21074729e+02 1.52062430e-02 -4.24330123e-03 3.92093365e+01 -6.8612 -0.0005 -0.0004 -0.0002 3.6713 6.1033 55.1142 118.1252 119.6970 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 55.1131 118.1245 119.6958 132.7636 203.3253 209.5768 238.1344 292.3121 335.0846 415.0354 433.7993 443.8612 503.5168 600.5296 606.9941 676.4307 679.3308 854.0625 854.5706 877.9850 1005.7316 1094.4879 1161.6598 1225.7495 1242.1247 1362.8452 1371.8645 1436.4686 1551.6472 1584.3795 3181.0568 3186.1055 3493.5612 15.1336 57.8182 8.6931 30.5729 63.3019 5.2309 8.3039 13.8383 11.8074 9.3310 1.3944 1.9086 4.5191 10.4041 8.7751 8.2657 3.4322 1.4907 9.0678 1.4196 6.3424 2.0580 1.3859 3.0729 1.4787 7.9611 3.3779 3.3781 7.9031 7.5547 1.0926 1.0929 1.0650 0.0271 0.4753 0.0734 0.3175 1.5419 0.1354 0.2774 0.6967 0.7811 0.9470 0.1546 0.2215 0.6750 2.2107 1.9049 2.2283 0.9332 0.6406 3.9017 0.6447 3.7798 1.4525 1.1019 2.7202 1.3442 8.7120 3.7455 4.1069 11.2107 11.1733 6.5141 6.5366 7.6587 0.0002 0.1865 0.1357 0.0815 0.0849 0.5658 5.0107 0.0398 1.1819 9.9523 150.1773 15.3024 23.8996 0.0371 43.8935 9.9860 0.7655 0.0020 27.7893 38.4309 87.3564 22.2411 266.4405 4.6696 19.0589 36.4875 23.1705 198.4646 20.7941 15.8287 0.6702 0.7182 72.2388 35 35 35 8 6 6 6 6 6 6 1 1 1 0.00 0.00 0.19 0.00 0.00 0.20 0.00 0.00 -0.13 0.00 0.00 -0.54 0.00 0.00 -0.33 0.00 0.00 -0.11 0.00 0.00 -0.29 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 -0.08 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