Gaussian 09 GINC-KIMIK2073 CBGUSER 000261766 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 327.9577999999998 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3/rA:26BrBrCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s2s3;s4;s5;s6;s7;s9;s10;s11s13;s12s14;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31090.inp" -scrdir="/scratch/" chk=000261766.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000261766 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 79 79 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 3 8 4 5 8 6 9 7 10 7 11 12 17 18 13 19 14 20 15 21 16 22 15 23 16 24 25 26 2.0057 1.9629 1.5168 1.5169 1.515 1.4289 1.3833 1.4289 1.3833 1.4723 1.3858 1.3858 1.1069 1.1069 1.4086 1.0882 1.4086 1.0882 1.4079 1.0872 1.4079 1.0872 1.3939 1.0893 1.3939 1.0893 1.0897 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 1 1 1 4 4 5 3 3 6 3 3 7 4 4 7 5 5 6 2 2 2 3 3 17 4 4 13 5 5 14 6 6 15 7 7 16 9 9 15 10 10 16 11 11 13 12 12 14 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 5 8 5 8 8 6 9 9 7 10 10 7 11 11 6 12 12 3 17 18 17 18 18 13 19 19 14 20 20 15 21 21 16 22 22 15 23 23 16 24 24 13 25 25 14 26 26 108.4627 108.4606 106.3708 103.3184 115.003 114.9873 109.8356 129.2698 120.8946 109.8341 129.2724 120.8935 108.5056 120.5078 130.9864 108.5057 120.5083 130.9858 110.3156 106.7826 106.781 112.2671 112.2814 108.112 118.2973 121.2937 120.4077 118.2982 121.2957 120.4048 118.3833 121.1303 120.4863 118.3835 121.1295 120.4869 120.9148 119.1752 119.91 120.9146 119.1762 119.9092 121.0014 119.1783 119.8203 121.001 119.1789 119.82 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 1 1 5 5 8 8 1 1 4 4 8 8 1 1 1 4 4 4 5 5 5 3 3 9 9 3 3 6 6 3 3 10 10 3 3 7 7 4 4 11 11 4 4 7 7 5 5 6 6 4 4 19 19 5 5 20 20 6 6 21 21 7 7 22 22 9 9 23 23 10 10 24 24 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 6 9 6 9 6 9 7 10 7 10 7 10 2 17 18 2 17 18 2 17 18 7 11 7 11 13 19 13 19 6 12 6 12 14 20 14 20 5 12 5 12 15 21 15 21 16 22 16 22 15 23 15 23 16 24 16 24 13 25 13 25 14 26 14 26 11 25 11 25 12 26 12 26 -115.2185 64.7926 -0.2513 179.7598 125.862 -54.127 115.2214 -64.7879 0.2528 -179.7565 -125.8705 54.1202 -179.9728 61.0609 -60.9993 -59.8933 -178.8596 59.0802 59.9597 -59.0066 178.9332 0.1629 -179.6943 -179.8471 0.2957 179.6438 -0.7749 -0.3441 179.2371 -0.1669 179.6924 179.8416 -0.2992 -179.6414 0.7823 0.3484 -179.2279 0.0025 -179.8369 179.8395 0.0002 -0.0774 179.8891 -179.898 0.0685 0.0777 -179.8871 179.9009 -0.064 0.1883 -179.8942 -179.3969 0.5206 -0.1904 179.8927 179.3899 -0.5271 -0.0781 179.9567 179.9551 -0.01 0.0799 -179.9558 -179.955 0.0093 0.0237 179.9886 -179.8932 0.0717 -0.0246 -179.9887 179.8917 -0.0723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 6555 NPrTT= 32721 LenC2= 6255 LenP2D= 21671. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 182 RedAO= T EigKep= 2.96D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00568 0.00592 0.01301 0.01488 0.01562 0.01698 0.01807 0.02037 0.02038 0.02073 0.02080 0.02084 0.02086 0.02115 0.02137 0.02145 0.02171 0.02178 0.02190 0.02514 0.05086 0.05774 0.07224 0.09138 0.10969 0.15755 0.15995 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16007 0.16332 0.17450 0.21980 0.22000 0.22362 0.22601 0.22656 0.23069 0.24488 0.24574 0.24985 0.29788 0.30036 0.30200 0.32848 0.32933 0.34646 0.34847 0.34866 0.34896 0.34956 0.35021 0.35074 0.35133 0.35413 0.36288 0.38754 0.41529 0.41565 0.42577 0.43434 0.45139 0.45658 0.46949 0.47031 0.47994 0.49903 RFO step: Lambda=-4.29780835D-07. 1 2 0.00041805 0.00000021 0.00000473 0.00000472 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 4.03586 3.85948 2.86638 2.86632 2.88105 2.69560 2.65193 2.69569 2.65197 2.79477 2.66146 2.66143 2.07604 2.07603 2.67770 2.07033 2.67771 2.07031 2.67710 2.07000 2.67710 2.07000 2.67726 2.06950 2.67728 2.06949 2.07039 2.07039 1.87982 1.88006 1.74841 1.81264 2.06468 2.06497 1.91069 2.25793 2.11452 1.91064 2.25796 2.11454 1.89514 2.09826 2.28951 1.89518 2.09828 2.28946 1.92980 1.82950 1.82961 1.96326 1.96307 1.93921 2.06991 2.11386 2.09927 2.06987 2.11379 2.09939 2.07212 2.11200 2.09904 2.07206 2.11203 2.09906 2.10268 2.09161 2.08889 2.10268 2.09164 2.08886 2.10886 2.08909 2.08524 2.10893 2.08907 2.08519 -1.96274 1.18888 0.02812 -3.10345 2.35713 -0.77444 1.96253 -1.18901 -0.02816 3.10348 -2.35700 0.77464 3.14136 1.10261 -1.10305 -1.10699 3.13745 0.93179 1.10608 -0.93267 -3.13832 -0.01826 -3.13750 3.11427 -0.00496 3.13293 -0.02649 0.00238 3.12615 0.01835 3.13750 -3.11425 0.00490 -3.13301 0.02656 -0.00239 -3.12600 -0.00005 -3.11588 3.11587 0.00004 0.00246 3.13589 -3.11098 0.02246 -0.00240 -3.13584 3.11093 -0.02251 0.00258 3.14054 -3.12134 0.01661 -0.00250 -3.14047 3.12126 -0.01671 0.00248 3.14136 -3.13102 0.00786 -0.00246 -3.14137 3.13104 -0.00786 -0.00507 3.13922 3.14015 0.00126 0.00499 -3.13929 -3.14022 -0.00131 0.00001 -0.00016 0.00005 0.00006 0.00007 0.00001 -0.00003 0.00001 -0.00003 -0.00004 0.00000 0.00000 0.00002 0.00002 0.00011 0.00001 0.00011 0.00001 0.00010 0.00002 0.00010 0.00002 -0.00005 0.00001 -0.00005 0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00004 -0.00003 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00004 0.00003 0.00003 -0.00002 -0.00003 -0.00004 0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00005 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 -0.00001 -0.00004 0.00005 -0.00001 -0.00004 0.00005 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 0.00005 0.00003 0.00004 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 -0.00004 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00005 0.00005 0.00000 -0.00005 0.00005 0.00000 -0.00005 0.00005 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00060 -0.00092 0.00037 0.00036 -0.00011 0.00025 -0.00010 0.00025 -0.00010 0.00009 -0.00011 -0.00011 0.00017 0.00017 0.00030 0.00006 0.00030 0.00006 0.00033 0.00006 0.00033 0.00006 -0.00015 0.00005 -0.00015 0.00005 0.00003 0.00003 -0.00025 -0.00026 0.00096 -0.00007 -0.00021 -0.00022 -0.00001 0.00009 -0.00007 -0.00001 0.00009 -0.00007 0.00004 0.00003 -0.00006 0.00004 0.00003 -0.00006 0.00039 0.00036 0.00037 -0.00002 -0.00001 -0.00103 0.00005 0.00010 -0.00015 0.00005 0.00010 -0.00015 0.00005 0.00007 -0.00012 0.00005 0.00006 -0.00012 0.00002 -0.00020 0.00017 0.00002 -0.00020 0.00017 -0.00008 -0.00011 0.00020 -0.00008 -0.00011 0.00020 0.00080 0.00048 0.00038 0.00005 -0.00010 -0.00043 -0.00079 -0.00047 -0.00038 -0.00006 0.00010 0.00042 -0.00001 -0.00070 0.00071 0.00023 -0.00046 0.00095 -0.00023 -0.00092 0.00048 -0.00024 -0.00041 0.00005 -0.00012 0.00051 0.00058 0.00015 0.00022 0.00025 0.00042 -0.00004 0.00013 -0.00051 -0.00058 -0.00016 -0.00022 0.00000 -0.00020 0.00019 0.00000 0.00002 -0.00005 -0.00020 -0.00026 -0.00002 0.00005 0.00019 0.00026 -0.00009 -0.00012 -0.00017 -0.00019 0.00009 0.00012 0.00016 0.00019 0.00004 0.00000 0.00011 0.00007 -0.00004 0.00000 -0.00011 -0.00007 -0.00001 0.00004 0.00002 0.00007 0.00001 -0.00004 -0.00002 -0.00007 0.00040 -0.00061 -0.00008 -0.00007 0.00024 -0.00015 -0.00007 -0.00015 -0.00007 -0.00023 0.00000 0.00000 -0.00005 -0.00005 0.00003 -0.00004 0.00003 -0.00004 -0.00001 -0.00002 -0.00001 -0.00002 -0.00008 -0.00001 -0.00008 -0.00001 -0.00002 -0.00002 -0.00027 -0.00028 -0.00019 -0.00013 0.00036 0.00038 0.00009 -0.00014 0.00004 0.00008 -0.00013 0.00004 0.00000 -0.00003 0.00004 -0.00001 -0.00003 0.00004 0.00017 0.00055 0.00052 -0.00034 -0.00036 -0.00039 0.00001 0.00024 -0.00024 0.00001 0.00024 -0.00024 0.00002 0.00017 -0.00019 0.00002 0.00017 -0.00019 -0.00003 -0.00021 0.00024 -0.00003 -0.00021 0.00024 -0.00001 -0.00017 0.00018 -0.00001 -0.00017 0.00018 -0.00043 0.00021 -0.00092 -0.00028 -0.00020 0.00044 0.00045 -0.00020 0.00093 0.00029 0.00022 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0.00034 -0.00039 0.00007 0.00024 -0.00031 0.00007 0.00024 -0.00031 -0.00001 -0.00040 0.00041 -0.00001 -0.00040 0.00041 -0.00009 -0.00029 0.00037 -0.00009 -0.00029 0.00038 0.00038 0.00069 -0.00054 -0.00023 -0.00030 0.00001 -0.00035 -0.00067 0.00056 0.00023 0.00032 0.00000 0.00004 -0.00124 0.00128 -0.00001 -0.00128 0.00124 0.00010 -0.00118 0.00134 0.00034 0.00023 0.00005 -0.00006 -0.00030 0.00059 0.00005 0.00094 -0.00037 -0.00023 -0.00008 0.00007 0.00030 -0.00060 -0.00006 -0.00096 0.00002 -0.00015 0.00015 -0.00002 -0.00019 0.00005 -0.00033 -0.00009 0.00019 -0.00009 0.00037 0.00009 0.00021 0.00025 -0.00068 -0.00064 -0.00021 -0.00025 0.00069 0.00066 0.00045 0.00022 0.00021 -0.00002 -0.00047 -0.00025 -0.00019 0.00003 -0.00047 -0.00024 -0.00051 -0.00028 0.00048 0.00026 0.00051 0.00030 4.03566 3.85796 2.86665 2.86661 2.88118 2.69569 2.65176 2.69579 2.65180 2.79464 2.66135 2.66132 2.07617 2.07616 2.67804 2.07036 2.67804 2.07033 2.67743 2.07005 2.67742 2.07004 2.67703 2.06954 2.67705 2.06953 2.07040 2.07040 1.87929 1.87951 1.74916 1.81245 2.06485 2.06516 1.91076 2.25789 2.11449 1.91071 2.25792 2.11451 1.89518 2.09825 2.28948 1.89521 2.09827 2.28943 1.93036 1.83040 1.83050 1.96290 1.96270 1.93779 2.06998 2.11420 2.09888 2.06993 2.11413 2.09900 2.07219 2.11223 2.09873 2.07214 2.11227 2.09875 2.10267 2.09121 2.08930 2.10267 2.09124 2.08927 2.10877 2.08880 2.08561 2.10884 2.08878 2.08556 -1.96236 1.18957 0.02758 -3.10367 2.35683 -0.77442 1.96218 -1.18969 -0.02760 3.10371 -2.35667 0.77464 3.14140 1.10137 -1.10177 -1.10699 3.13616 0.93303 1.10618 -0.93385 -3.13698 -0.01792 -3.13727 3.11433 -0.00502 3.13263 -0.02590 0.00243 3.12709 0.01798 3.13727 -3.11433 0.00496 -3.13271 0.02596 -0.00244 -3.12696 -0.00003 -3.11603 3.11602 0.00002 0.00226 3.13595 -3.11131 0.02237 -0.00221 -3.13593 3.11131 -0.02242 0.00279 3.14079 -3.12202 0.01598 -0.00271 -3.14072 3.12195 -0.01605 0.00293 3.14159 -3.13082 0.00784 -0.00293 3.14157 3.13086 -0.00783 -0.00554 3.13899 3.13965 0.00099 0.00547 -3.13903 -3.13971 -0.00102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000033 0.002047 0.000418 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.827878e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 3 8 4 5 8 6 9 7 10 7 11 12 17 18 13 19 14 20 15 21 16 22 15 23 16 24 25 26 2.1357 2.0424 1.5168 1.5168 1.5246 1.4264 1.4033 1.4265 1.4034 1.4789 1.4084 1.4084 1.0986 1.0986 1.417 1.0956 1.417 1.0956 1.4167 1.0954 1.4167 1.0954 1.4167 1.0951 1.4168 1.0951 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 1 1 1 4 4 5 3 3 6 3 3 7 4 4 7 5 5 6 2 2 2 3 3 17 4 4 13 5 5 14 6 6 15 7 7 16 9 9 15 10 10 16 11 11 13 12 12 14 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 5 8 5 8 8 6 9 9 7 10 10 7 11 11 6 12 12 3 17 18 17 18 18 13 19 19 14 20 20 15 21 21 16 22 22 15 23 23 16 24 24 13 25 25 14 26 26 107.7058 107.7197 100.1764 103.8564 118.2973 118.3141 109.4746 129.3699 121.153 109.4719 129.3715 121.1542 108.5836 120.2216 131.1792 108.5857 120.2225 131.1761 110.5695 104.8224 104.8289 112.4863 112.4756 111.1086 118.5973 121.1155 120.2793 118.5948 121.1112 120.286 118.7237 121.0084 120.2662 118.7204 121.0106 120.2673 120.4747 119.8405 119.6845 120.4744 119.8424 119.6829 120.8287 119.6958 119.4754 120.8327 119.6948 119.4723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 1 1 5 5 8 8 1 1 4 4 8 8 1 1 1 4 4 4 5 5 5 3 3 9 9 3 3 6 6 3 3 10 10 3 3 7 7 4 4 11 11 4 4 7 7 5 5 6 6 4 4 19 19 5 5 20 20 6 6 21 21 7 7 22 22 9 9 23 23 10 10 24 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 6 9 6 9 6 9 7 10 7 10 7 10 2 17 18 2 17 18 2 17 18 7 11 7 11 13 19 13 19 6 12 6 12 14 20 14 20 5 12 5 12 15 21 15 21 16 22 16 22 15 23 15 23 16 24 16 24 13 25 13 25 14 26 14 26 11 25 11 25 12 26 12 -112.4566 68.1177 1.6114 -177.8143 135.0538 -44.3719 112.4449 -68.1254 -1.6132 177.8165 -135.046 44.3837 179.9866 63.1747 -63.1999 -63.4256 179.7624 53.3878 63.3739 -53.4381 -179.8127 -1.0465 -179.7655 178.4348 -0.2842 179.5037 -1.5175 0.1363 179.1151 1.0512 179.7654 -178.4336 0.2806 -179.5084 1.5219 -0.1367 -179.1064 -0.003 -178.5269 178.5263 0.0024 0.1408 179.6735 -178.2459 1.2868 -0.1375 -179.6705 178.2433 -1.2897 0.1479 179.9394 -178.8397 0.9518 -0.1433 -179.9359 178.8352 -0.9574 0.142 179.9868 -179.3943 0.4505 -0.1411 180.013 179.3955 -0.4504 -0.2905 179.8643 179.9176 0.0725 0.2857 -179.8681 -179.9215 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327.9577999999998 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3/rA:26BrBrCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s2s3;s4;s5;s6;s7;s9;s10;s11s13;s12s14;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.669505 0.000000 2.005731 2.865838 0.000000 2.872378 3.285034 1.516802 0.000000 2.872382 3.285531 1.516854 2.379402 0.000000 3.815553 3.830570 2.411112 1.428939 2.354803 0.000000 3.815569 3.830806 2.411131 2.354803 1.428937 1.472318 0.000000 2.833911 1.962886 1.514987 2.557029 2.556849 3.582526 3.582434 0.000000 3.492438 3.911138 2.621141 1.383295 3.742269 2.446472 3.669727 3.241323 0.000000 3.492431 3.912080 2.621216 3.742272 1.383294 3.669719 2.446457 3.241057 5.081564 0.000000 4.978852 4.796054 3.725039 2.443973 3.715066 1.385837 2.600917 4.799971 2.842749 4.980007 0.000000 4.978890 4.796478 3.725074 3.715068 2.443981 2.600915 1.385841 4.799826 4.980018 2.842737 3.290195 0.000000 4.737186 4.856790 3.859604 2.396839 4.712301 2.784764 4.235628 4.551644 1.408555 6.094158 2.438627 5.358061 0.000000 4.737210 4.857771 3.859675 4.712305 2.396848 4.235625 2.784758 4.551363 6.094163 1.408552 5.358055 2.438621 6.918099 0.000000 5.348764 5.230565 4.280813 2.780537 4.700922 2.399543 3.827263 5.182262 2.438137 6.052096 1.407919 4.674297 1.393924 6.611789 0.000000 5.348813 5.231319 4.280873 4.700926 2.780552 3.827259 2.399543 5.182034 6.052105 2.438137 4.674291 1.407912 6.611791 1.393929 6.038181 0.000000 3.015566 2.516513 2.188896 3.519655 2.849669 4.430415 4.121644 1.106895 4.288727 3.046288 5.728942 5.188432 5.624651 4.385149 6.221104 5.279480 0.000000 3.015146 2.516463 2.189043 2.850669 3.519636 4.122567 4.430846 1.106856 3.047619 4.288283 5.189599 5.729275 4.386606 5.624307 5.280871 6.221096 1.792233 0.000000 3.417701 4.091123 2.918912 2.159044 4.293053 3.441346 4.512503 3.173164 1.088201 5.530789 3.930881 5.872919 2.172522 6.689751 3.422548 6.830445 4.153564 2.623153 0.000000 3.417648 4.092298 2.919031 4.293096 2.159064 4.512524 3.441347 3.172959 5.530830 1.088202 5.872935 3.930869 6.689785 2.172490 6.830467 3.422529 2.621983 4.152829 5.786736 0.000000 5.824895 5.502114 4.568996 3.438027 4.249697 2.158833 2.919189 5.671049 3.929961 5.363827 1.087240 3.132167 3.422445 5.464014 2.171986 4.533465 6.533414 6.164060 5.018066 6.352669 0.000000 5.824938 5.502362 4.569012 4.249684 3.438032 2.919171 2.158832 5.670930 5.363824 3.929953 3.132149 1.087244 5.464003 3.422448 4.533454 2.171989 6.162949 6.533919 6.352648 5.018058 2.622433 0.000000 5.460445 5.599827 4.766841 3.382383 5.742896 3.874004 5.323210 5.300864 2.160200 7.118218 3.422625 6.442049 1.089282 7.988429 2.154948 7.701073 6.375755 4.942614 2.490399 7.654323 4.317773 6.510268 0.000000 5.460473 5.600957 4.766922 5.742905 3.382395 5.323206 3.873997 5.300561 7.118226 2.160208 6.442042 3.422613 7.988431 1.089281 7.701071 2.154944 4.941123 6.375225 7.654292 2.490366 6.510275 4.317772 9.052844 0.000000 6.387453 6.169693 5.369266 3.870190 5.727199 3.385442 4.742291 6.246781 3.422268 7.055086 2.160009 5.413887 2.154339 7.513969 1.089702 6.812867 7.295523 6.309466 4.317678 7.873164 2.490816 5.083986 2.478971 8.599631 0.000000 6.387514 6.170473 5.369328 5.727207 3.870207 4.742292 3.385448 6.246541 7.055099 3.422268 5.413887 2.160010 7.513976 2.154343 6.812874 1.089704 6.308017 7.295511 7.873147 4.317652 5.084003 2.490831 8.599640 2.478960 7.490294 0.000000 0.3095536 0.3078344 0.2908270 -9.92070 -9.91416 -9.91415 -9.91336 -9.91335 -9.91224 -9.91223 -9.91186 -9.91185 -0.84036 -0.78527 -0.78410 -0.75120 -0.72724 -0.70160 -0.68976 -0.66165 -0.65534 -0.60467 -0.57828 -0.54416 -0.53155 -0.52331 -0.47441 -0.46347 -0.44006 -0.42524 -0.42096 -0.41436 -0.40344 -0.39130 -0.39018 -0.37956 -0.36878 -0.35748 -0.33807 -0.33111 -0.32379 -0.31954 -0.30705 -0.30294 -0.26651 -0.26032 -0.25671 -0.24771 -0.24388 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1.17432 0.81400 0.75017 0.54468 0.92481 0.94591 0.76971 0.06758 0.17648 0.23898 1.17438 0.81412 0.75586 0.51648 0.94375 0.91536 0.76222 0.15295 -0.03025 0.23818 1.17438 0.81412 0.75586 0.51648 0.94392 0.91516 0.76226 0.15364 -0.03099 0.23824 1.17439 0.81410 0.75674 0.51770 0.92846 0.93339 0.75456 0.05144 0.06390 0.23646 1.17439 0.81410 0.75674 0.51770 0.92819 0.93372 0.75451 0.04946 0.06619 0.23614 0.50677 0.18676 0.50678 0.18669 0.51844 0.22722 0.51844 0.22722 0.51942 0.23150 0.51941 0.23149 0.51832 0.24842 0.51832 0.24842 0.51841 0.24869 0.51841 0.24870 -0.0052 -1.0261 -0.0196 1.0263 -96.8167 -99.9904 -122.7434 -0.0263 0.1980 1.9488 9.7001 6.5264 -16.2265 -0.0263 0.1980 1.9488 0.4042 -132.6019 18.9617 0.1924 -45.0031 6.6616 0.2450 -46.8804 2.8110 -0.0188 -2144.8799 -1734.3967 -1132.9013 1.4833 -0.8990 1.6871 22.0733 -6.1609 42.5848 -647.3367 -667.6635 -546.4568 16.2400 -0.8335 0.8585 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327.9577999999998 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3/rA:26BrBrCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s2s3;s4;s5;s6;s7;s9;s10;s11s13;s12s14;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.793304 0.000000 2.135687 2.946785 0.000000 2.971926 3.453084 1.516823 0.000000 2.972156 3.452779 1.516793 2.388180 0.000000 3.875289 4.120264 2.403788 1.426449 2.359438 0.000000 3.875374 4.120132 2.403764 2.359367 1.426500 1.478930 0.000000 2.834795 2.042351 1.524585 2.611053 2.611258 3.679394 3.679493 0.000000 3.607398 4.006115 2.640189 1.403343 3.770006 2.464810 3.695578 3.269882 0.000000 3.607829 4.005616 2.640195 3.770031 1.403360 3.695660 2.464883 3.270298 5.126769 0.000000 5.044385 5.124301 3.739217 2.457791 3.741941 1.408384 2.629375 4.922511 2.861390 5.027755 0.000000 5.044558 5.124041 3.739184 3.741843 2.457831 2.629327 1.408367 4.922680 5.027639 2.861483 3.333468 0.000000 4.837153 5.025001 3.886487 2.425037 4.751609 2.819619 4.276691 4.618043 1.416980 6.152376 2.463984 5.420038 0.000000 4.837546 5.024485 3.886458 4.751572 2.425022 4.276707 2.819632 4.618449 6.152321 1.416982 5.420099 2.464044 6.991453 0.000000 5.433023 5.504547 4.307369 2.807229 4.737830 2.430682 3.863761 5.292562 2.459927 6.109126 1.416662 4.726366 1.416746 6.682077 0.000000 5.433287 5.504072 4.307285 4.737709 2.807185 3.863698 2.430625 5.292813 6.108990 2.459936 4.726360 1.416661 6.682001 1.416758 6.099227 0.000000 2.985869 2.554622 2.193729 3.552644 2.880357 4.491927 4.183211 1.098595 4.313670 3.053527 5.818604 5.274442 5.678541 4.425558 6.306479 5.359707 0.000000 2.986003 2.554717 2.193593 2.879564 3.552678 4.182485 4.491601 1.098590 3.052332 4.314135 5.273495 5.818367 4.424279 5.678919 5.358580 6.306503 1.811936 0.000000 3.543804 4.074632 2.941161 2.181434 4.320702 3.462637 4.539136 3.147793 1.095570 5.573250 3.956857 5.922183 2.184856 6.745003 3.452651 6.888032 4.144741 2.573972 0.000000 3.544198 4.074108 2.941109 4.320680 2.181394 4.539166 3.462667 3.148260 5.573195 1.095559 5.922243 3.956938 6.744995 2.184919 6.888109 3.452696 2.575193 4.145490 5.824437 0.000000 5.883965 5.874153 4.587662 3.457586 4.279803 2.184715 2.951684 5.812635 3.956743 5.414115 1.095399 3.174750 3.455274 5.528303 2.184287 4.584459 6.639738 6.265114 5.052214 6.406238 0.000000 5.884088 5.873971 4.587643 4.279715 3.457640 2.951647 2.184720 5.812750 5.414006 3.956834 3.174757 1.095397 5.528247 3.455326 4.584464 2.184297 6.265994 6.639345 6.406175 5.052293 2.663642 0.000000 5.571315 5.730280 4.804579 3.420143 5.789797 3.914680 5.370270 5.361158 2.179779 7.183485 3.451011 6.509378 1.095132 8.067858 2.177885 7.776898 6.430160 4.978504 2.514359 7.716759 4.352560 6.579225 0.000000 5.571795 5.729756 4.804589 5.789785 3.420147 5.370288 3.914689 5.361679 7.183457 2.179799 6.509430 3.451040 8.067870 1.095129 7.776972 2.177876 4.979923 6.430770 7.716807 2.514495 6.579257 4.352572 9.138461 0.000000 6.469276 6.461282 5.401835 3.902760 5.771468 3.425198 4.788229 6.367400 3.447247 7.119865 2.178321 5.475253 2.176011 7.593331 1.095603 6.882559 7.391672 6.396388 4.350526 7.938327 2.511536 5.144976 2.498173 8.684272 0.000000 6.469556 6.460776 5.401753 5.771348 3.902717 4.788167 3.425146 6.367658 7.119730 3.447236 5.475248 2.178310 7.593256 2.175990 6.882557 1.095604 6.397555 7.391702 7.938250 4.350563 5.144972 2.511537 8.684207 2.498107 7.569690 0.000000 0.2951793 0.2867339 0.2786915 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= 179 180 180 180 180 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6555 NPrTT= 32721 LenC2= 6253 LenP2D= 21566. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 182 RedAO= T EigKep= 3.02D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 180 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -565.317260168724 -565.380642551597 -0.063382382873 -565.505378254430 -0.124735702832 -565.504349910903 0.001028343527 -565.513507604137 -0.009157693234 -565.516394201479 -0.002886597342 -565.516425459541 -0.000031258062 -565.516429512956 -0.000004053415 -565.516429632922 -0.000000119966 -565.516429670742 -0.000000037820 -565.516429671322 -0.000000000580 -565.516429671607 -0.000000000285 -565.516429671631 -0.000000000024 -565.516429671639 -0.000000000008 -565.516429672 14 5.454510877191e+02 -3.223706886138e+03 1.151930117106e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853841. IVT= 120158 IEndB= 120158 NGot= 402653184 MDV= 263863496 LenX= 263863496 LenY= 263829931 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.04379879e-03 -4.03706825e-01 -7.70992297e-03 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 35 35 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000066673 0.012262515 0.017695008 0.000123875 -0.003892994 -0.019894507 0.000040513 -0.013331082 -0.009460675 0.010705841 -0.008729387 -0.000094842 -0.010852263 -0.008589199 -0.000282053 0.010826408 0.014280864 0.002375849 -0.010675510 0.014388784 0.002232306 0.000065013 0.023226598 0.012365740 -0.005967445 0.005210251 -0.000656322 0.006075495 0.005156050 -0.000572732 -0.004994798 -0.008982571 -0.001006362 0.004878980 -0.009044931 -0.000941941 -0.010348534 0.009775116 0.000830507 0.010450038 0.009644410 0.000992536 -0.001685998 -0.013908828 -0.001634903 0.001540129 -0.013928843 -0.001616850 -0.001812479 -0.003685047 -0.000206432 0.001750394 -0.003687666 -0.000185943 -0.001908740 0.004671022 0.000940406 0.001935510 0.004652328 0.000962792 0.001242762 -0.005356920 -0.000740499 -0.001293123 -0.005341341 -0.000758554 -0.004296159 0.000239010 0.000047554 0.004295484 0.000189871 0.000108968 -0.003281095 -0.002591008 -0.000272233 0.003252376 -0.002627004 -0.000226820 0.023226598 0.007367553 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -565.523956991211 -565.524336155434 -0.000379164222 -565.524335644700 0.000000510734 -565.524337702144 -0.000002057444 -565.524338035905 -0.000000333761 -565.524338103824 -0.000000067919 -565.524338105088 -0.000000001264 -565.524338105254 -0.000000000166 -565.524338105312 -0.000000000058 -565.524338105306 0.000000000006 -565.524338105 10 5.448437143280e+02 -3.196746283263e+03 1.138728359809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853841. IVT= 120158 IEndB= 120158 NGot= 402653184 MDV= 263863496 LenX= 263863496 LenY= 263829931 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.995579 -9.970435 -9.929455 -9.929442 -9.928476 -9.928319 -9.922009 -9.922000 -9.921287 -9.921275 -9.920176 -9.920168 -9.919081 -9.919077 -0.835738 -0.782287 -0.773746 -0.738523 -0.723757 -0.699632 -0.688799 -0.662472 -0.658139 -0.606577 -0.580076 -0.544890 -0.533795 -0.523476 -0.474622 -0.464132 -0.441538 -0.423705 -0.417855 -0.413228 -0.405898 -0.391138 -0.391043 -0.379135 -0.371571 -0.356293 -0.334449 -0.331326 -0.326677 -0.317661 -0.309426 -0.305735 -0.267724 -0.258073 -0.251583 -0.247360 -0.243218 -0.235294 -0.231248 -0.208815 -0.116337 -0.073719 -0.063774 -0.043202 -0.012526 -0.012489 0.027204 0.033717 0.045461 0.060652 0.062515 0.065208 0.077733 0.087220 0.095448 0.102936 0.116261 0.120333 0.121018 0.124796 0.139667 0.146698 0.149225 0.162724 0.164711 0.176141 0.194539 0.202945 0.204438 0.220854 0.234246 0.252024 0.256342 0.259404 0.275605 0.276895 0.286502 0.294689 0.298555 0.313186 0.313584 0.318372 0.328913 0.340672 0.348220 0.354455 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0.11053 0.01423 -0.43543 -0.31316 0.07236 -0.36612 -0.12707 -0.55085 -0.19347 -0.90193 0.03043 0.63225 -0.39160 -0.35168 0.02266 -0.14500 -0.08926 -0.07598 -0.21268 -0.61992 -0.72740 0.25098 0.21629 -0.25363 0.87453 1.31487 0.87760 0.73105 -0.70783 -0.00784 0.68388 -0.11649 1.61476 0.21364 -0.23384 -0.29405 0.25995 0.10295 -0.33855 1.01920 0.30372 0.82752 -0.26399 -0.27594 -0.37027 -0.36590 0.04978 -0.19316 -0.37556 -0.32128 -0.15614 -0.77307 -1.13851 -1.20594 1.79385 0.50690 -1.54574 -1.53372 -0.23142 0.68376 0.99610 -0.39430 0.55780 -0.98056 -0.21485 -0.27532 -0.50690 0.95390 0.41389 -0.42912 -0.31244 0.24731 0.69246 0.09541 -0.03388 -1.15869 0.22074 0.48560 -0.76667 0.27223 -2.09372 -2.11984 0.39146 0.21393 1.27445 -0.86475 -0.56657 1.43393 1.67216 -0.95530 1.67642 -2.02127 0.27530 0.02762 -0.06944 0.00476 0.06974 0.01740 -0.04933 -0.00906 0.11215 0.00740 0.01530 0.09431 -0.07930 -0.00676 0.00989 -0.04266 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21813 0.76744 1.35765 1.27592 0.99376 0.55471 0.48453 0.27285 0.03749 0.03012 0.02088 1.21497 0.76798 1.36870 1.33863 0.94199 0.54494 0.53651 0.20624 0.03204 0.02569 0.01762 1.17462 0.81366 0.72463 0.78603 0.91291 0.88024 0.68869 0.28192 0.11345 0.18288 1.17435 0.81372 0.75308 0.40576 0.91419 0.89445 0.79317 -0.10985 -0.25257 0.19399 1.17435 0.81372 0.75308 0.40580 0.91478 0.89371 0.79332 -0.11157 -0.25223 0.19546 1.17435 0.81371 0.75530 0.45679 0.91138 0.92355 0.77389 -0.06520 -0.13184 0.20420 1.17435 0.81371 0.75530 0.45682 0.91111 0.92386 0.77382 -0.06479 -0.13245 0.20432 1.17451 0.81402 0.73050 0.81289 0.98503 0.89687 0.69380 0.30863 0.16482 0.08522 1.17436 0.81398 0.75246 0.56805 0.92024 0.94419 0.75424 0.04592 0.19531 0.21966 1.17436 0.81398 0.75247 0.56808 0.92054 0.94396 0.75415 0.04670 0.19441 0.21978 1.17436 0.81402 0.75007 0.55630 0.91610 0.94023 0.76347 0.06129 0.17501 0.24176 1.17436 0.81402 0.75007 0.55631 0.91640 0.94002 0.76340 0.06254 0.17358 0.24197 1.17441 0.81415 0.75576 0.53041 0.93934 0.90739 0.75630 0.14783 -0.02678 0.24388 1.17441 0.81415 0.75576 0.53041 0.93965 0.90720 0.75618 0.14849 -0.02754 0.24398 1.17443 0.81412 0.75735 0.52887 0.92357 0.92719 0.74569 0.04874 0.06514 0.24021 1.17443 0.81412 0.75736 0.52888 0.92336 0.92756 0.74553 0.04656 0.06736 0.24013 0.50882 0.18444 0.50883 0.18447 0.51486 0.23720 0.51487 0.23718 0.51557 0.23952 0.51557 0.23951 0.51517 0.25286 0.51518 0.25285 0.51536 0.25364 0.51536 0.25365 Mulliken charges: 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 Br Br C C C C C C C C C C C C C C H H H H H H H H H H -0.013477 0.004692 -0.559044 0.419702 0.419587 0.183873 0.183960 -0.666305 -0.388404 -0.388424 -0.392617 -0.392659 -0.242681 -0.242680 -0.225323 -0.225288 0.306742 0.306708 0.247933 0.247952 0.244910 0.244919 0.231970 0.231974 0.230996 0.230983 0.00000 -3.49440283e-03 -6.30487300e-01 -3.67636426e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0089 -1.6025 -0.0934 1.6053 -95.1220 -100.8002 -125.1030 -0.0388 0.2260 1.5812 11.8864 6.2082 -18.0946 -0.0388 0.2260 1.5812 0.2666 -149.6080 17.7683 0.1157 -50.5428 4.8793 0.1809 -54.0002 5.9860 0.0269 -2154.6940 -1890.0555 -1192.1949 0.9004 -0.1525 0.9626 63.3693 -5.9231 71.9628 -673.3628 -689.9207 -595.3566 25.2929 -0.4837 0.6341 0 -565.5243381 8.011E-9 8.45E-5 8.8372384,4.6156662,-13.4529046,-0.0288517,0.1680514,1.1755812 C01 [X(C14H10Br2)] -0.0034944 -0.6304873 -0.0367636 @ 0.000000836 -0.000030749 0.000021962 -0.000002235 0.000030712 0.000151419 -0.000001774 0.000145549 -0.000014207 -0.000068233 -0.000065301 0.000040402 0.000069853 -0.000068179 0.000044034 0.000041763 -0.000002270 0.000003200 -0.000041449 -0.000002209 -0.000000771 0.000002941 -0.000146164 -0.000444527 0.000159069 0.000084710 0.000057968 -0.000158266 0.000086283 0.000056319 0.000133243 0.000016575 -0.000012630 -0.000133143 0.000018244 -0.000016362 -0.000058318 -0.000167584 -0.000026641 0.000056222 -0.000168660 -0.000027568 -0.000141479 0.000083516 0.000020582 0.000142037 0.000082000 0.000021369 -0.000031026 0.000059830 0.000077116 0.000030157 0.000058899 0.000077460 -0.000045327 -0.000000692 -0.000032366 0.000045822 -0.000001485 -0.000033635 -0.000027425 -0.000025437 0.000006102 0.000026882 -0.000025970 0.000006546 -0.000003386 0.000049669 -0.000001146 0.000003985 0.000049442 -0.000002857 0.000023307 -0.000030336 0.000014697 -0.000024057 -0.000030392 0.000013537 327.9577999999998 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3/rA:26BrBrCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s2s3;s4;s5;s6;s7;s9;s10;s11s13;s12s14;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000261766 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H10Br2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 327.9577999999998 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3/rA:26BrBrCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s2s3;s4;s5;s6;s7;s9;s10;s11s13;s12s14;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8966.inp" -scrdir="/scratch/" chk=000261766-Freq.chk nprocshared=4 mem=3GB #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 000261766 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 79 79 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000381 0.000077 0.017061 0.005072 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.198832e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 947.6498730628 182 414 182 54 54 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327.9577999999998 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3/rA:26BrBrCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s2s3;s4;s5;s6;s7;s9;s10;s11s13;s12s14;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.793303 0.000000 2.135687 2.946785 0.000000 2.971925 3.453084 1.516822 0.000000 2.972155 3.452779 1.516793 2.388180 0.000000 3.875288 4.120264 2.403787 1.426450 2.359437 0.000000 3.875373 4.120133 2.403764 2.359367 1.426500 1.478930 0.000000 2.834795 2.042350 1.524585 2.611053 2.611257 3.679393 3.679492 0.000000 3.607397 4.006115 2.640188 1.403342 3.770005 2.464810 3.695578 3.269881 0.000000 3.607829 4.005616 2.640195 3.770031 1.403359 3.695659 2.464882 3.270298 5.126768 0.000000 5.044385 5.124301 3.739217 2.457792 3.741941 1.408385 2.629375 4.922511 2.861390 5.027754 0.000000 5.044558 5.124041 3.739184 3.741843 2.457832 2.629327 1.408367 4.922679 5.027639 2.861483 3.333467 0.000000 4.837152 5.025002 3.886487 2.425037 4.751610 2.819619 4.276691 4.618043 1.416980 6.152376 2.463985 5.420038 0.000000 4.837546 5.024485 3.886458 4.751572 2.425022 4.276707 2.819632 4.618449 6.152321 1.416981 5.420099 2.464044 6.991453 0.000000 5.433022 5.504547 4.307368 2.807229 4.737830 2.430683 3.863762 5.292561 2.459927 6.109126 1.416663 4.726366 1.416746 6.682077 0.000000 5.433287 5.504072 4.307285 4.737710 2.807186 3.863698 2.430625 5.292813 6.108990 2.459935 4.726359 1.416662 6.682001 1.416758 6.099228 0.000000 2.985869 2.554622 2.193729 3.552644 2.880357 4.491926 4.183210 1.098595 4.313669 3.053526 5.818604 5.274441 5.678541 4.425558 6.306479 5.359707 0.000000 2.986003 2.554717 2.193593 2.879564 3.552678 4.182484 4.491601 1.098590 3.052331 4.314136 5.273495 5.818367 4.424279 5.678919 5.358579 6.306503 1.811937 0.000000 3.543804 4.074633 2.941161 2.181434 4.320702 3.462637 4.539136 3.147793 1.095570 5.573250 3.956857 5.922183 2.184855 6.745003 3.452650 6.888033 4.144742 2.573973 0.000000 3.544198 4.074108 2.941110 4.320680 2.181394 4.539166 3.462666 3.148260 5.573195 1.095559 5.922244 3.956938 6.744996 2.184919 6.888110 3.452696 2.575192 4.145491 5.824438 0.000000 5.883964 5.874154 4.587661 3.457586 4.279804 2.184715 2.951685 5.812634 3.956743 5.414115 1.095398 3.174750 3.455275 5.528303 2.184288 4.584460 6.639738 6.265114 5.052214 6.406238 0.000000 5.884087 5.873971 4.587643 4.279716 3.457640 2.951647 2.184720 5.812749 5.414006 3.956834 3.174757 1.095397 5.528248 3.455326 4.584465 2.184297 6.265993 6.639345 6.406175 5.052293 2.663642 0.000000 5.571314 5.730280 4.804578 3.420143 5.789797 3.914680 5.370271 5.361157 2.179779 7.183485 3.451011 6.509378 1.095132 8.067858 2.177885 7.776898 6.430159 4.978504 2.514358 7.716759 4.352560 6.579225 0.000000 5.571795 5.729756 4.804590 5.789786 3.420147 5.370288 3.914689 5.361679 7.183457 2.179799 6.509430 3.451040 8.067871 1.095129 7.776972 2.177876 4.979923 6.430771 7.716807 2.514496 6.579258 4.352571 9.138461 0.000000 6.469276 6.461282 5.401834 3.902760 5.771468 3.425198 4.788229 6.367399 3.447247 7.119865 2.178321 5.475253 2.176011 7.593330 1.095603 6.882558 7.391672 6.396388 4.350526 7.938327 2.511535 5.144976 2.498173 8.684272 0.000000 6.469557 6.460776 5.401753 5.771349 3.902718 4.788167 3.425146 6.367659 7.119731 3.447236 5.475248 2.178311 7.593257 2.175990 6.882558 1.095605 6.397555 7.391703 7.938251 4.350564 5.144972 2.511537 8.684207 2.498107 7.569690 0.000000 C14H10Br2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327.9577999999998 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3/rA:26BrBrCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s2s3;s4;s5;s6;s7;s9;s10;s11s13;s12s14;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2951794 0.2867339 0.2786915 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= 6555 NPrTT= 32721 LenC2= 6253 LenP2D= 21566. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 182 RedAO= T EigKep= 3.02D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 180 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -565.343349843697 -565.385524884275 -0.042175040578 -565.500666698993 -0.115141814719 -565.502265711884 -0.001599012891 -565.522843465645 -0.020577753760 -565.524155210396 -0.001311744752 -565.524218185164 -0.000062974767 -565.524229236237 -0.000011051074 -565.524230770165 -0.000001533927 -565.524230916145 -0.000000145980 -565.524230923895 -0.000000007751 -565.524230924904 -0.000000001008 -565.524230924906 -0.000000000002 -565.524230924915 -0.000000000009 -565.524230925 14 5.448444289626e+02 -3.196748523724e+03 1.138729990774e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854137. IVT= 120454 IEndB= 120454 NGot= 402653184 MDV= 263863200 LenX= 263863200 LenY= 263829635 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652738 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741633. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 79 vectors produced by pass 0 Test12= 8.53D-15 1.23D-09 XBig12= 6.17D+02 1.70D+01. AX will form 79 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.53D-15 1.23D-09 XBig12= 9.65D+01 2.63D+00. 78 vectors produced by pass 2 Test12= 8.53D-15 1.23D-09 XBig12= 8.57D-01 1.44D-01. 78 vectors produced by pass 3 Test12= 8.53D-15 1.23D-09 XBig12= 1.09D-03 4.68D-03. 64 vectors produced by pass 4 Test12= 8.53D-15 1.23D-09 XBig12= 1.74D-07 5.03D-05. 12 vectors produced by pass 5 Test12= 8.53D-15 1.23D-09 XBig12= 1.35D-11 3.79D-07. 3 vectors produced by pass 6 Test12= 8.53D-15 1.23D-09 XBig12= 2.31D-15 5.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 392 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.415 -0.054 165.276 -0.041 -27.958 171.347 454.836 -0.134 319.630 -0.075 -90.086 358.760 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1610S Thu Mar 8 08:47:50 2018 -9.99555 -9.97040 -9.92943 -9.92942 -9.92847 -9.92831 -9.92200 -9.92199 -9.92127 -9.92126 -9.92017 -9.92016 -9.91907 -9.91907 -0.83573 -0.78228 -0.77372 -0.73849 -0.72374 -0.69961 -0.68879 -0.66246 -0.65811 -0.60656 -0.58007 -0.54488 -0.53379 -0.52346 -0.47461 -0.46412 -0.44153 -0.42369 -0.41784 -0.41321 -0.40589 -0.39113 -0.39103 -0.37912 -0.37156 -0.35628 -0.33444 -0.33131 -0.32667 -0.31764 -0.30942 -0.30572 -0.26772 -0.25805 -0.25152 -0.24729 -0.24318 -0.23528 -0.23124 -0.20881 -0.11631 -0.07371 -0.06375 -0.04320 -0.01251 -0.01246 0.02726 0.03371 0.04548 0.06068 0.06250 0.06529 0.07775 0.08726 0.09547 0.10297 0.11627 0.12034 0.12104 0.12480 0.13968 0.14675 0.14924 0.16274 0.16473 0.17616 0.19455 0.20298 0.20446 0.22088 0.23426 0.25205 0.25639 0.25943 0.27566 0.27696 0.28654 0.29477 0.29860 0.31322 0.31364 0.31841 0.32899 0.34067 0.34827 0.35445 0.35454 0.35854 0.36397 0.36872 0.37599 0.38017 0.38346 0.38471 0.38773 0.40242 0.40850 0.40853 0.41035 0.42878 0.42920 0.43623 0.44726 0.46122 0.46746 0.47509 0.49359 0.49766 0.50188 0.51561 0.51750 0.53324 0.54565 0.57472 0.58034 0.59040 0.59551 0.59570 0.60702 0.63620 0.63848 0.65660 0.68321 0.69422 0.72834 0.78544 0.79646 0.81212 0.84373 0.88400 0.92471 0.92810 0.94265 0.96404 0.97963 0.99038 1.00105 1.00655 1.09923 1.11033 1.12332 1.15151 1.17907 1.18082 1.20425 1.22731 1.24112 1.24365 1.27072 1.34190 1.44336 1.47217 5.74715 7.24533 22.26242 22.43727 22.48839 22.55586 22.56819 22.58044 22.60750 22.62893 22.66293 22.69898 22.71330 22.72404 22.78412 22.79993 1-A. Mulliken charges: 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 Br Br C C C C C C C C C C C C C C H H H H H H H H H H -0.013382 0.004783 -0.559231 0.419870 0.419660 0.183879 0.183999 -0.666457 -0.388478 -0.388463 -0.392545 -0.392582 -0.242662 -0.242655 -0.225327 -0.225295 0.306714 0.306684 0.247909 0.247928 0.244887 0.244896 0.231950 0.231952 0.230987 0.230977 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br Br C C C C C C C C C C C C C C -0.013382 0.004783 -0.559231 0.419870 0.419660 0.183879 0.183999 -0.053059 -0.140569 -0.140536 -0.147657 -0.147686 -0.010711 -0.010703 0.005660 0.005682 0.00000 2.55435320e-04 5.60703222e-01 -2.90894132e-01 2.30414655e+02 -5.41376401e-02 1.65276032e+02 -4.11306455e-02 -2.79581220e+01 1.71346644e+02 -7.6845 -6.5198 -0.0003 -0.0003 0.0002 6.0786 43.9470 47.1200 87.9919 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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 43.8507 47.1150 87.9918 98.6489 103.5647 148.9056 168.1056 204.4120 221.8405 231.9224 303.3253 404.2787 416.1755 437.7754 468.2816 508.7327 548.6323 565.3778 569.5492 581.7183 617.0285 655.7409 714.2341 747.4199 759.1132 763.6087 790.6717 798.7208 802.9884 882.0744 889.4782 939.7063 952.4055 952.7249 989.8091 991.6209 996.8927 1021.0650 1031.1000 1044.6573 1106.1064 1120.7193 1134.1864 1174.4053 1175.3053 1211.9926 1224.9924 1231.1282 1267.7447 1299.9828 1304.8398 1373.9449 1407.6008 1440.6416 1443.0800 1447.6340 1465.4776 1492.0287 1596.4040 1597.6741 1618.1946 1618.9405 3076.9066 3129.0643 3129.9326 3135.8078 3137.1999 3148.6575 3149.8534 3164.5056 3166.9676 3167.6140 7.3765 8.8188 5.5762 7.0268 8.3897 3.9343 26.8085 5.4377 2.5616 6.3638 3.8784 4.4698 4.0815 4.5647 3.0629 5.2911 5.9880 3.2430 5.5157 4.5817 6.8492 4.7718 5.2772 1.6200 1.5035 4.1879 2.2145 2.7207 2.9099 1.4166 1.6569 1.8730 1.4261 1.4402 1.3632 1.3377 6.3770 2.5613 1.9492 3.8785 1.8171 1.8493 1.3131 1.0793 1.0726 1.2604 1.8821 2.0860 3.0414 1.5758 1.9178 8.9685 3.2697 2.2347 1.1795 2.4217 2.6200 4.4352 7.2236 6.4855 7.1050 7.3688 1.0563 1.0857 1.0857 1.0897 1.0900 1.0948 1.0948 1.1116 1.1003 1.1003 0.0084 0.0115 0.0254 0.0403 0.0530 0.0514 0.4464 0.1339 0.0743 0.2017 0.2102 0.4304 0.4165 0.5154 0.3957 0.8068 1.0619 0.6108 1.0542 0.9135 1.5364 1.2089 1.5861 0.5332 0.5105 1.4388 0.8157 1.0226 1.1055 0.6494 0.7723 0.9745 0.7622 0.7702 0.7869 0.7750 3.7339 1.5734 1.2210 2.4938 1.3098 1.3685 0.9952 0.8771 0.8730 1.0908 1.6640 1.8628 2.8799 1.5690 1.9238 9.9749 3.8170 2.7326 1.4472 2.9901 3.3152 5.8172 10.8465 9.7537 10.9617 11.3791 5.8922 6.2634 6.2666 6.3135 6.3207 6.3947 6.3999 6.5586 6.5021 6.5045 0.2286 0.1080 2.5393 1.1999 2.2755 0.0730 1.9763 0.9320 0.9527 6.7127 0.2674 0.5417 1.0049 32.1302 0.1207 0.1197 26.9978 0.0115 78.0266 0.0448 4.2214 47.5290 5.1354 142.9782 0.0004 14.4876 0.0465 1.9474 12.6017 4.1267 0.0616 10.3061 1.2745 0.0063 0.0055 0.4899 1.8967 0.4946 3.1550 0.1008 8.6826 4.2875 1.0404 0.2928 0.0188 19.1118 2.3138 6.5227 21.5187 11.2848 0.6354 3.4265 0.3049 38.6492 7.4866 14.9393 1.8680 1.2950 0.4169 2.4407 6.4660 21.1241 5.1387 2.5081 1.9947 4.1063 2.3560 2.1554 39.6187 0.3315 54.3809 7.2195 35 35 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 -0.06 0.07 0.00 0.17 -0.01 0.00 0.02 0.10 0.00 0.00 0.07 0.00 0.00 0.07 0.00 -0.08 -0.08 0.00 -0.08 -0.08 0.00 0.03 0.01 0.00 0.03 0.13 0.00 0.03 0.13 0.00 -0.15 -0.21 0.00 -0.15 -0.21 0.00 -0.03 0.02 0.00 -0.03 0.02 0.00 -0.13 -0.16 0.00 -0.13 -0.16 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.10 0.25 0.00 0.10 0.25 0.00 -0.22 -0.34 0.00 -0.22 -0.33 0.00 -0.01 0.06 0.00 -0.01 0.06 0.00 -0.18 -0.25 0.00 -0.18 -0.25 -0.09 0.00 0.00 0.21 0.00 0.00 -0.07 0.00 0.00 -0.06 -0.03 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