Gaussian 09 GINC-KIMIK2035 CBGUSER 000091232 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 231.8721999999999 0 1 AuxInfo=1/0/N:7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)/rA:20BrBrCCCCCCHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26772.inp" -scrdir="/scratch/" chk=000091232.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000091232 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 79 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 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 1 1 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 (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 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 5 6 4 5 9 10 6 11 12 7 13 8 14 15 16 17 18 19 20 1.9663 1.9613 1.5356 1.5316 1.0977 1.096 1.5315 1.0978 1.0962 1.521 1.0949 1.5224 1.0946 1.0941 1.096 1.0957 1.0963 1.0958 1.0941 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 4 4 4 5 5 9 3 3 3 6 6 11 1 1 1 3 3 7 2 2 2 4 4 8 5 5 5 15 15 16 6 6 6 18 18 19 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 9 10 9 10 10 6 11 12 11 12 12 3 7 13 7 13 13 4 8 14 8 14 14 15 16 17 16 17 17 18 19 20 19 20 20 112.7136 109.2215 109.6635 110.227 108.1618 106.6687 113.0813 109.1053 109.7127 110.152 108.183 106.3859 108.1459 108.0167 105.0885 114.0543 110.7456 110.3345 110.1541 107.8272 105.4637 111.638 111.0108 110.5173 111.3249 111.1726 111.5133 106.982 108.0898 107.5515 111.1021 111.6851 111.5665 107.4156 106.5494 108.2837 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 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 1 3 3 3 13 13 13 2 2 2 4 4 4 14 14 14 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 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 11 12 6 11 12 6 11 12 1 7 13 1 7 13 1 7 13 2 8 14 2 8 14 2 8 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 -179.6564 57.3919 -58.7915 -56.7765 -179.7283 64.0884 59.7857 -63.166 -179.3494 -176.7589 63.0608 -62.1093 60.925 -59.2554 175.5746 -55.3442 -175.5246 59.3054 -179.7462 -59.9819 63.8169 -57.3768 62.3875 -173.8137 58.5251 178.2894 -57.9118 172.7942 53.6217 -66.3971 -66.953 173.8745 53.8556 58.4348 -60.7377 179.2434 -51.6555 68.2588 -170.3954 -172.7824 -52.8681 68.4778 63.1408 -176.9449 -55.599 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-06 110 120 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 20 20 20 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= 2485 NPrTT= 11499 LenC2= 2450 LenP2D= 8776. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 106 RedAO= T EigKep= 2.90D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00307 0.00361 0.00426 0.00489 0.03222 0.03605 0.03668 0.03928 0.04825 0.04889 0.05087 0.05162 0.05552 0.05590 0.05725 0.05754 0.08117 0.08134 0.10348 0.10373 0.11761 0.12129 0.13961 0.15596 0.15972 0.16001 0.16001 0.16034 0.16144 0.16828 0.17267 0.17558 0.21987 0.22909 0.23334 0.24871 0.28961 0.29401 0.29873 0.30291 0.32624 0.33930 0.33983 0.34115 0.34127 0.34153 0.34159 0.34240 0.34257 0.34333 0.34480 0.34674 0.36234 RFO step: Lambda=-1.96708229D-08. 1 2 3 0.00219340 0.00000227 0.00000000 0.00000140 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.90685 3.90691 2.94287 2.90745 2.09274 2.08707 2.90744 2.09269 2.08712 2.89289 2.08536 2.89282 2.08534 2.09279 2.08315 2.08608 2.08314 2.08608 2.09280 1.94960 1.92109 1.91646 1.90521 1.89735 1.87234 1.94963 1.92067 1.91702 1.90533 1.89711 1.87228 1.87794 1.88542 1.77833 2.01937 1.93804 1.94658 1.87783 1.88568 1.77821 2.01931 1.93806 1.94659 1.91594 1.94185 1.93758 1.88209 1.89251 1.89230 1.94189 1.93766 1.91579 1.89235 1.88204 1.89253 -3.13778 1.02609 -1.03134 -1.01835 -3.13766 1.08809 1.03907 -1.08024 -3.13768 -3.00593 1.16783 -1.07369 1.14867 -0.96076 3.08090 -0.88848 -2.99791 1.04375 3.01044 -1.16311 1.07839 -1.14458 0.96506 -3.07663 0.89243 3.00206 -1.03962 3.05748 0.97559 -1.13354 -1.12032 3.08097 0.97185 1.11699 -0.96491 -3.07403 -0.97393 1.13533 -3.05570 -3.07933 -0.97006 1.12208 0.96656 3.07583 -1.11521 -0.00001 -0.00002 -0.00003 0.00003 0.00001 0.00001 0.00003 0.00001 0.00000 0.00002 0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 -0.00030 0.00000 0.00003 0.00003 0.00006 0.00001 0.00005 0.00006 0.00001 0.00004 0.00004 0.00004 0.00003 0.00003 0.00004 0.00003 0.00004 0.00002 0.00003 -0.00002 0.00011 0.00003 -0.00010 -0.00005 0.00003 0.00007 -0.00005 0.00001 0.00000 -0.00006 0.00007 0.00006 0.00017 -0.00002 -0.00012 -0.00012 0.00013 0.00002 0.00023 -0.00006 -0.00012 -0.00014 0.00001 -0.00007 -0.00003 0.00007 0.00004 -0.00002 -0.00007 -0.00009 0.00006 -0.00002 0.00009 0.00005 -0.00102 -0.00109 -0.00103 -0.00097 -0.00105 -0.00099 -0.00098 -0.00106 -0.00100 -0.00017 -0.00029 0.00001 -0.00018 -0.00030 0.00000 -0.00008 -0.00020 0.00010 -0.00074 -0.00066 -0.00102 -0.00063 -0.00055 -0.00091 -0.00069 -0.00061 -0.00097 0.00001 -0.00004 0.00005 0.00014 0.00009 0.00017 -0.00016 -0.00021 -0.00013 -0.00034 -0.00048 -0.00044 -0.00048 -0.00062 -0.00058 -0.00012 -0.00027 -0.00023 0.00000 -0.00006 -0.00010 0.00007 -0.00001 -0.00002 0.00009 0.00001 -0.00003 0.00009 0.00001 0.00012 0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00004 -0.00005 -0.00007 0.00008 -0.00002 0.00005 0.00001 -0.00002 0.00006 -0.00010 -0.00003 0.00007 0.00003 -0.00002 0.00004 -0.00005 -0.00003 0.00000 0.00004 -0.00005 -0.00006 -0.00006 0.00006 0.00001 0.00007 -0.00013 0.00004 0.00003 0.00002 0.00000 0.00003 0.00002 0.00005 -0.00010 0.00001 0.00003 -0.00001 -0.00087 -0.00085 -0.00086 -0.00097 -0.00095 -0.00096 -0.00095 -0.00093 -0.00094 -0.00070 -0.00072 -0.00076 -0.00056 -0.00058 -0.00062 -0.00059 -0.00061 -0.00065 -0.00090 -0.00097 -0.00081 -0.00086 -0.00093 -0.00077 -0.00081 -0.00088 -0.00072 -0.00014 -0.00011 -0.00020 -0.00015 -0.00012 -0.00021 -0.00013 -0.00010 -0.00019 -0.00029 -0.00022 -0.00027 -0.00022 -0.00016 -0.00020 -0.00036 -0.00029 -0.00034 -0.00027 -0.00036 -0.00009 0.00010 0.00002 0.00004 0.00010 0.00005 0.00003 0.00010 0.00005 0.00016 0.00006 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00010 0.00019 0.00002 -0.00005 -0.00004 0.00001 0.00013 -0.00015 -0.00003 0.00007 -0.00003 0.00006 0.00010 0.00012 -0.00005 -0.00011 -0.00008 0.00008 -0.00004 0.00017 0.00001 -0.00011 -0.00007 -0.00012 -0.00003 0.00001 0.00009 0.00004 0.00002 -0.00005 -0.00005 -0.00004 -0.00001 0.00011 0.00004 -0.00188 -0.00195 -0.00189 -0.00194 -0.00200 -0.00195 -0.00193 -0.00200 -0.00194 -0.00086 -0.00101 -0.00075 -0.00074 -0.00089 -0.00063 -0.00068 -0.00082 -0.00056 -0.00164 -0.00163 -0.00183 -0.00149 -0.00148 -0.00168 -0.00150 -0.00149 -0.00169 -0.00013 -0.00015 -0.00016 -0.00002 -0.00003 -0.00004 -0.00030 -0.00031 -0.00032 -0.00063 -0.00071 -0.00071 -0.00070 -0.00078 -0.00079 -0.00048 -0.00056 -0.00056 3.90658 3.90654 2.94278 2.90755 2.09276 2.08711 2.90754 2.09274 2.08714 2.89298 2.08541 2.89298 2.08540 2.09279 2.08316 2.08610 2.08315 2.08611 2.09278 1.94958 1.92099 1.91665 1.90523 1.89730 1.87230 1.94965 1.92080 1.91687 1.90530 1.89718 1.87225 1.87799 1.88552 1.77845 2.01933 1.93793 1.94650 1.87791 1.88564 1.77838 2.01932 1.93795 1.94652 1.91581 1.94182 1.93759 1.88218 1.89255 1.89232 1.94185 1.93761 1.91575 1.89234 1.88216 1.89257 -3.13966 1.02415 -1.03324 -1.02029 -3.13966 1.08614 1.03714 -1.08223 -3.13962 -3.00679 1.16683 -1.07444 1.14792 -0.96165 3.08028 -0.88916 -2.99873 1.04320 3.00880 -1.16474 1.07656 -1.14607 0.96358 -3.07831 0.89093 3.00057 -1.04131 3.05735 0.97544 -1.13369 -1.12034 3.08094 0.97181 1.11670 -0.96521 -3.07435 -0.97456 1.13463 -3.05642 -3.08003 -0.97084 1.12130 0.96608 3.07527 -1.11578 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000009 0.007896 0.002193 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.274571e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 5 6 4 5 9 10 6 11 12 7 13 8 14 15 16 17 18 19 20 2.0674 2.0674 1.5573 1.5386 1.1074 1.1044 1.5386 1.1074 1.1045 1.5308 1.1035 1.5308 1.1035 1.1075 1.1024 1.1039 1.1024 1.1039 1.1075 -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 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 4 4 4 5 5 9 3 3 3 6 6 11 1 1 1 3 3 7 2 2 2 4 4 8 5 5 5 15 15 16 6 6 6 18 18 19 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 9 10 9 10 10 6 11 12 11 12 12 3 7 13 7 13 13 4 8 14 8 14 14 15 16 17 16 17 17 18 19 20 19 20 20 111.7039 110.0701 109.8052 109.1605 108.7101 107.277 111.7058 110.0463 109.8374 109.1672 108.6965 107.2736 107.5978 108.0268 101.8906 115.7016 111.0416 111.5311 107.5919 108.0413 101.8838 115.6982 111.0428 111.5315 109.7751 111.2599 111.0154 107.8358 108.4326 108.4206 111.2624 111.0196 109.7667 108.4236 107.8331 108.434 -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 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 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 1 3 3 3 13 13 13 2 2 2 4 4 4 14 14 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 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 6 11 12 6 11 12 6 11 12 1 7 13 1 7 13 1 7 13 2 8 14 2 8 14 2 8 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 -179.7815 58.7909 -59.0916 -58.3471 -179.7747 62.3427 59.5345 -61.8931 -179.7756 -172.227 66.9119 -61.5181 65.8137 -55.0474 176.5226 -50.9063 -171.7674 59.8026 172.4855 -66.6414 61.7872 -65.5795 55.2936 -176.2778 51.1325 172.0056 -59.5658 175.1809 55.897 -64.9468 -64.1896 176.5264 55.6826 63.9989 -55.285 -176.1288 -55.8023 65.0498 -175.079 -176.4326 -55.5805 64.2906 55.3798 176.2319 -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 0 231.8721999999999 AuxInfo=1/0/N:7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)/rA:20BrBrCCCCCCHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.122587 0.000000 2.843905 4.298836 0.000000 4.274758 2.874376 1.535630 0.000000 1.966281 5.419121 1.531580 2.553465 0.000000 5.391473 1.961326 2.558813 1.531471 3.924350 0.000000 2.833691 5.737590 2.560919 3.112115 1.521020 4.520083 0.000000 5.598219 2.827145 3.043082 2.526368 4.457299 1.522396 5.433297 0.000000 3.008240 4.601309 1.097658 2.161684 2.170961 2.774168 2.816659 3.364551 0.000000 2.922474 4.618163 1.095981 2.166101 2.143210 2.803700 3.480445 2.691686 1.759592 0.000000 4.563261 3.015084 2.160275 1.097773 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2.536080 2.837087 2.191834 4.258168 1.103514 4.741883 2.191140 2.625437 3.189539 3.096368 2.510447 4.823740 0.000000 3.938617 5.148798 2.892942 2.894503 2.171895 4.303636 1.107457 5.476562 3.214410 3.901102 3.173848 2.263742 2.557423 4.536173 0.000000 3.043386 6.787739 3.545304 4.182276 2.186888 5.636605 1.102354 6.581429 3.812565 4.334683 4.380282 3.855193 2.522468 5.837442 1.785914 0.000000 3.130183 6.021557 2.846353 3.559231 2.184988 4.741161 1.103904 5.829254 2.613643 3.807132 4.194590 3.143464 3.108595 4.634675 1.793924 1.789648 0.000000 6.786722 3.042851 4.180744 3.545219 5.637765 2.186884 6.580348 1.102350 4.372057 3.857268 3.813379 4.334679 5.843522 2.523040 6.416953 7.594893 6.719053 0.000000 6.014843 3.131618 3.553741 2.845582 4.741532 2.185010 5.832460 1.103907 4.183818 3.135738 2.614875 3.807877 4.640315 3.108643 5.646933 6.723231 6.250663 1.789681 0.000000 5.147126 3.938686 2.891870 2.893514 4.305861 2.171758 5.474990 1.107460 3.160662 2.266397 3.218464 3.900654 4.546685 2.556598 5.572879 6.417418 5.639475 1.785883 1.793944 0.000000 2.7618638 0.2192591 0.2058598 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= 106 106 106 106 106 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2485 NPrTT= 11499 LenC2= 2449 LenP2D= 8736. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 106 RedAO= T EigKep= 2.84D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 106 106 106 106 106 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -262.060203794685 -262.103812976334 -0.043609181650 -262.255476556165 -0.151663579831 -262.257724019060 -0.002247462895 -262.259821849949 -0.002097830889 -262.259837051049 -0.000015201100 -262.259840012966 -0.000002961917 -262.259840053672 -0.000000040706 -262.259840057699 -0.000000004027 -262.259840058863 -0.000000001164 -262.259840058870 -0.000000000007 -262.259840059 11 2.434639467278e+02 -1.273383915618e+03 4.294352770341e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17082367. IVT= 53570 IEndB= 53570 NGot= 939524096 MDV= 923387571 LenX= 923387571 LenY= 923375894 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.86635468e-02 3.85661028e-02 2.77771165e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.019392076 -0.017433522 0.003809971 -0.018313530 0.017831137 -0.005122073 -0.002015416 -0.003267997 -0.000347660 0.000306235 0.008736089 0.000722660 -0.014860490 0.012984822 0.001807752 0.018531789 -0.017969475 -0.002958881 0.004755383 0.004805906 0.000479884 -0.008302777 -0.006876127 0.001788000 0.003429510 -0.000190049 0.006477621 -0.000541907 -0.005443471 -0.001955469 -0.003501207 -0.000255197 -0.006464530 0.001175681 0.006241491 0.002003514 -0.000266797 -0.001212174 -0.005848213 -0.000176557 0.001546226 0.005738788 -0.006384070 0.004352230 -0.002855171 0.004507186 0.001213434 -0.001869295 -0.000182779 -0.001142346 0.005766131 -0.004718420 -0.001513589 0.001444705 0.000677996 0.001225975 -0.005655853 0.006488095 -0.003633363 0.003038117 0.019392076 0.007313138 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -262.267181397809 -262.267188081062 -0.000006683253 -262.267188068916 0.000000012146 -262.267188112133 -0.000000043216 -262.267188113814 -0.000000001681 -262.267188114317 -0.000000000503 -262.267188114327 -0.000000000010 -262.267188114 7 2.430668400432e+02 -1.261134980763e+03 4.235304125672e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17081284. IVT= 53570 IEndB= 53570 NGot= 939524096 MDV= 923387571 LenX= 923387571 LenY= 923375894 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= 5671 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 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 -9.972456 -9.972449 -9.923011 -9.922941 -9.908530 -9.908519 -0.781208 -0.760497 -0.709319 -0.683060 -0.660561 -0.611646 -0.539609 -0.530615 -0.449470 -0.428925 -0.417209 -0.395267 -0.389929 -0.381936 -0.353862 -0.343889 -0.337103 -0.318136 -0.317953 -0.311520 -0.294489 -0.244801 -0.241767 -0.241618 -0.238876 -0.068319 -0.053414 0.026489 0.031348 0.035355 0.041527 0.049374 0.059059 0.081741 0.091041 0.101980 0.114411 0.119037 0.124722 0.136183 0.146204 0.157756 0.167319 0.168007 0.183234 0.187756 0.195363 0.201375 0.209297 0.237836 0.260014 0.277620 0.282505 0.282788 0.304075 0.306642 0.313992 0.325223 0.339610 0.378414 0.391707 0.408392 0.414251 0.439817 0.443022 0.456469 0.460898 0.462494 0.472096 0.473258 0.490000 0.500678 0.529671 0.695467 0.735097 0.867882 0.898839 0.908896 0.981027 0.998817 1.016298 1.032453 1.051067 1.054310 1.078176 1.088504 1.154027 1.164879 1.194795 1.204117 1.280419 1.387224 6.338710 7.073205 22.433271 22.499650 22.591666 22.618592 22.619280 22.649162 15.960199 15.961071 15.958196 15.956428 15.956609 15.956609 1.139515 0.954993 0.816448 1.002827 1.355613 1.356625 1.331900 1.179396 0.918911 0.949953 1.001324 1.033590 0.994578 1.062831 1.082281 1.172083 1.121836 0.979242 1.198750 1.111923 1.064048 0.723020 0.724060 0.726976 0.781585 1.347577 1.339915 0.350723 0.387436 0.434611 0.310134 0.425789 0.297805 1.023085 0.919510 0.870869 1.000514 1.164678 0.880214 0.924748 1.058699 1.038732 0.974104 1.113830 1.056511 1.196667 1.218672 1.154546 1.405730 1.510997 1.512165 1.168046 1.546083 1.351600 1.426339 1.498912 1.426223 1.391901 1.338066 2.073451 1.443462 1.521746 2.219357 1.696303 1.813889 1.900464 1.486213 1.723998 1.279745 1.290436 1.537819 1.259125 1.600461 1.731427 2.232475 2.931413 3.130575 2.992551 3.064910 3.072019 2.886223 2.577426 2.575371 2.610980 2.569598 2.655825 2.567802 2.629227 2.652532 2.601214 2.702080 2.791123 3.085973 3.264038 57.405094 57.412129 57.403947 57.376481 57.375162 57.378919 2.430668400432D+02 PT517.600S 2017-06-19T06:16:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br Br C C C C C C H H H H H H H H H H H H -0.007774 -0.004904 -0.330101 -0.329336 -0.494403 -0.494907 -0.660031 -0.664524 0.228685 0.248907 0.228316 0.243741 0.294588 0.295614 0.234398 0.248167 0.239703 0.247822 0.239415 0.236626 0.00000 -9.90852 -0.78121 -0.76050 -0.70932 -0.68306 -0.66056 -0.61165 -0.53961 -0.53061 -0.44947 -0.42893 -0.41721 -0.39527 -0.38993 -0.38194 -0.35386 -0.34389 -0.33710 -0.31814 -0.31795 -0.31152 -0.29449 -0.24480 -0.24177 -0.24162 -0.23888 -0.06832 -0.05341 0.02649 0.03135 0.03535 0.04153 0.04937 0.05906 0.08174 0.09104 0.10198 0.11441 0.11904 0.12472 0.13618 0.14620 0.15776 0.16732 0.16801 0.18323 0.18776 0.19536 0.20138 0.20930 0.23784 0.26001 0.27762 0.28250 0.28279 0.30408 0.30664 0.31399 0.32522 0.33961 0.37841 0.39171 0.40839 0.41425 0.43982 0.44302 0.45647 0.46090 0.46249 0.47210 0.47326 0.49000 0.50068 0.52967 0.69547 0.73510 0.86788 0.89884 0.90890 0.98103 0.99882 1.01630 1.03245 1.05107 1.05431 1.07818 1.08850 1.15403 1.16488 1.19480 1.20412 1.28042 1.38722 6.33871 7.07321 22.43327 22.49965 22.59167 22.61859 22.61928 22.64916 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 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 -9.97246 -9.97245 -9.92301 -9.92294 -9.90853 -9.90852 -0.78121 -0.76050 -0.70932 -0.68306 -0.66056 -0.61165 -0.53961 -0.53061 -0.44947 -0.42893 -0.41721 -0.39527 -0.38993 -0.38194 -0.35386 -0.34389 -0.33710 -0.31814 -0.31795 -0.31152 -0.29449 -0.24480 -0.24177 -0.24162 -0.23888 -0.06832 -0.05341 0.02649 0.03135 0.03535 0.04153 0.04937 0.05906 0.08174 0.09104 0.10198 0.11441 0.11904 0.12472 0.13618 0.14620 0.15776 0.16732 0.16801 0.18323 0.18776 0.19536 0.20138 0.20930 0.23784 0.26001 0.27762 0.28250 0.28279 0.30408 0.30664 0.31399 0.32522 0.33961 0.37841 0.39171 0.40839 0.41425 0.43982 0.44302 0.45647 0.46090 0.46249 0.47210 0.47326 0.49000 0.50068 0.52967 0.69547 0.73510 0.86788 0.89884 0.90890 0.98103 0.99882 1.01630 1.03245 1.05107 1.05431 1.07818 1.08850 1.15403 1.16488 1.19480 1.20412 1.28042 1.38722 6.33871 7.07321 22.43327 22.49965 22.59167 22.61859 22.61928 22.64916 0.00018 -0.00002 -0.00031 0.00005 -0.00027 -0.00007 0.17786 0.27057 0.35413 0.31470 -0.12478 -0.10422 -0.11825 -0.04346 0.01740 -0.05702 -0.06862 -0.06144 -0.03573 0.00208 0.00664 0.03228 0.01125 0.04014 -0.01127 -0.00800 -0.02509 0.00207 0.00115 0.00031 -0.00184 0.11777 -0.11725 0.00839 0.00170 0.01419 -0.00193 0.00780 -0.02055 -0.07341 -0.01775 0.02680 0.00005 -0.02882 -0.00158 0.04269 0.00993 -0.01572 0.01362 -0.00337 0.03936 -0.00539 0.00165 0.01635 0.00301 -0.01806 -0.02498 0.05405 -0.00402 -0.03191 -0.00220 -0.01937 -0.04999 0.06159 -0.00716 -0.08346 -0.11926 -0.09791 0.03486 -0.03153 -0.03371 -0.00124 0.00987 -0.02023 0.03222 0.00922 -0.00186 0.01339 0.06412 0.00922 -0.11179 0.00571 0.01717 -0.02097 0.02485 -0.00554 -0.00889 0.02034 0.03416 -0.01769 -0.03114 0.00995 -0.01278 0.00840 -0.02093 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0.81898 -1.13463 0.55976 0.37675 0.33870 0.07891 -1.24679 -0.06071 0.67563 -0.66324 1.62370 0.76901 0.46350 -0.24330 0.27761 0.19739 -0.31992 0.09397 -0.16133 -0.06420 -0.06473 -0.08325 -0.09400 0.05211 0.03097 0.00004 -0.00023 0.00000 0.00006 0.00002 -0.00044 0.02492 -0.02687 -0.00738 0.05512 0.07456 0.06384 -0.06265 0.03502 0.01284 -0.07715 0.11480 -0.03241 0.09826 0.13295 -0.07957 0.01828 0.06322 0.11739 0.00218 -0.00567 0.09391 -0.02748 0.02579 -0.02494 0.01794 0.04639 0.05442 0.00517 -0.00564 -0.00714 0.00087 -0.01941 0.01109 -0.03805 0.00233 -0.00479 -0.00947 0.03986 0.04615 -0.05244 0.00907 0.02871 -0.01381 -0.01242 0.07018 0.10335 0.04121 -0.00907 0.05628 0.06280 -0.02482 0.01300 0.02179 -0.07523 -0.05762 0.02567 -0.04709 -0.01978 -0.00170 0.02014 -0.00011 0.01272 0.03240 0.07605 -0.04290 0.00818 -0.03135 0.03550 -0.04897 -0.05681 0.00748 0.00833 -0.07656 -0.00954 -0.16913 0.00226 0.21095 -0.08788 -0.27603 0.13314 0.45803 -0.40195 0.58560 -0.64924 0.25334 0.30804 0.67232 0.04581 0.10256 -0.08263 0.59017 0.00222 0.10493 -0.06005 0.01205 0.01232 0.01227 0.00984 0.00176 0.00001 0.00082 0.00042 -0.00061 0.00033 -0.00009 0.00402 -0.00336 -0.00265 -0.00338 0.00466 0.00778 0.01704 -0.02899 0.00439 -0.00364 -0.05548 0.07130 -0.01658 0.06055 0.08276 -0.05948 0.01983 0.04250 0.10311 0.02644 0.00999 0.07381 -0.04141 0.03944 -0.04055 0.02974 0.09776 0.09246 0.03831 -0.12406 -0.10903 0.14842 -0.01882 -0.14302 -0.40454 -0.34394 -0.55701 -0.01047 0.67306 0.49573 -0.82596 0.24934 0.40937 -0.04685 -0.02958 0.78285 1.12368 0.38381 -0.14148 1.24468 0.49170 -0.29262 -0.14707 0.29732 -0.30525 -0.36443 0.10511 -0.14677 0.05518 -0.34350 -0.00595 0.48382 0.04982 -0.12017 0.12299 -0.39422 -0.26134 0.28836 0.04221 0.16565 0.09396 0.46984 0.72396 -0.66901 0.47511 -0.50613 0.64780 -1.02096 0.68256 0.76552 0.42534 -0.84844 0.51236 -1.02295 0.99300 -0.58813 -0.88553 -1.22309 -0.51696 -0.33713 -0.66960 -0.76226 0.17245 -0.50613 0.31166 -0.03896 -0.04747 -0.11309 -0.12135 0.02885 0.03009 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21392 0.76755 1.12450 1.19344 1.33264 0.36324 0.42178 0.54369 0.02931 0.03284 0.03358 1.21392 0.76755 1.12427 1.19443 1.33190 0.36305 0.42267 0.54301 0.02930 0.03289 0.03353 1.17430 0.81420 0.72653 0.62121 0.83329 0.90787 0.91800 0.01134 0.16136 0.16141 1.17431 0.81420 0.72653 0.62116 0.83332 0.90797 0.91784 0.01160 0.16144 0.16115 1.17459 0.81402 0.73025 0.74934 0.76429 0.80797 0.93346 0.10394 0.10258 0.25490 1.17459 0.81402 0.73027 0.74916 0.76415 0.80864 0.93292 0.10402 0.10244 0.25490 1.17424 0.81436 0.72712 0.68409 0.93139 0.85683 0.92576 0.21647 0.11007 0.20722 1.17424 0.81436 0.72711 0.68419 0.93146 0.85643 0.92615 0.21654 0.10956 0.20778 0.51049 0.26413 0.51299 0.24592 0.51049 0.26384 0.51300 0.24628 0.51317 0.20095 0.51317 0.20085 0.50789 0.26435 0.50820 0.24294 0.50763 0.25254 0.50820 0.24297 0.50763 0.25258 0.50790 0.26405 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br Br C C C C C C H H H H H H H H H H H H -0.056492 -0.056516 -0.329501 -0.329509 -0.435350 -0.435121 -0.647544 -0.647812 0.225381 0.241092 0.225664 0.240726 0.285880 0.285977 0.227763 0.248859 0.239832 0.248835 0.239785 0.228050 0.00000 4.09588647e-04 8.98787966e-04 4.39996047e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0010 0.0023 0.0112 0.0115 -87.6346 -69.7050 -68.5863 10.0747 -1.0968 -0.4323 -12.3260 5.6037 6.7223 10.0747 -1.0968 -0.4323 -3.0614 -0.9355 -1.1551 -0.7026 -0.1468 -0.4521 -0.8341 -0.3029 -0.3996 0.0546 -3293.7044 -592.9314 -139.9939 229.8415 -6.1596 181.9007 -4.2322 -17.4884 1.8493 -597.9681 -548.3897 -127.7064 -15.7116 -0.9798 66.2701 0 -262.2671881 9.593E-9 1.983E-5 -9.1640706,4.1661778,4.9978928,7.4902958,-0.8154161,-0.3213954 C01 [X(C6H12Br2)] 0.0004096 0.0008988 0.0044 @ -0.000021400 -0.000020480 -0.000012714 0.000027427 0.000016180 0.000012078 -0.000057787 -0.000002339 0.000000842 0.000053684 0.000016385 0.000008572 0.000029753 -0.000025614 -0.000011270 -0.000029024 0.000031110 0.000000618 0.000027598 0.000022438 0.000007892 -0.000034902 -0.000032080 -0.000006341 0.000002860 -0.000001533 0.000004672 -0.000004956 -0.000013223 0.000002696 -0.000004672 0.000006358 -0.000009070 0.000011067 0.000005328 0.000003347 -0.000004499 -0.000017555 -0.000015914 0.000007437 0.000009032 0.000020150 0.000009787 -0.000023603 -0.000012836 0.000015513 -0.000033039 -0.000007641 0.000013129 -0.000021841 -0.000002900 -0.000014905 0.000036212 0.000008764 -0.000016615 0.000022196 0.000002324 -0.000009494 0.000026069 0.000006729 231.8721999999999 AuxInfo=1/0/N:7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)/rA:20BrBrCCCCCCHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000091232 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H12Br2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 231.8721999999999 0 1 AuxInfo=1/0/N:7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)/rA:20BrBrCCCCCCHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27251.inp" -scrdir="/scratch/" chk=000091232-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000091232 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 79 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 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 1 1 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 (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| 0.000223 0.000071 0.046689 0.014801 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.059255e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 332.2705474138 106 230 106 31 31 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.8721999999999 AuxInfo=1/0/N:7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)/rA:20BrBrCCCCCCHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.278142 0.000000 2.926553 4.374399 0.000000 4.374044 2.926468 1.557299 0.000000 2.067416 5.470708 1.538554 2.562120 0.000000 5.471050 2.067446 2.562147 1.538552 3.929139 0.000000 2.928574 5.796977 2.598761 3.185943 1.530850 4.588345 0.000000 5.794506 2.928831 3.183175 2.598679 4.589400 1.530811 5.600369 0.000000 3.110427 4.655260 1.107428 2.198918 2.170715 2.801177 2.815619 3.544490 0.000000 2.952569 4.752179 1.104432 2.193276 2.162655 2.805267 3.519949 2.847737 1.781195 0.000000 4.654305 3.107928 2.198592 1.107403 2.804267 2.170780 3.554139 2.817432 3.113935 2.546493 0.000000 4.751776 2.954371 2.193706 1.104453 2.802217 2.162493 2.848067 3.520017 2.550302 3.104383 1.781153 0.000000 2.536165 5.627614 2.191829 2.834867 1.103524 4.259009 2.191175 4.748162 3.096423 2.512166 2.626223 3.181090 0.000000 5.630822 2.536080 2.837086 2.191834 4.258168 1.103514 4.741883 2.191140 2.625436 3.189539 3.096368 2.510447 4.823740 0.000000 3.938617 5.148799 2.892942 2.894503 2.171895 4.303637 1.107456 5.476562 3.214411 3.901102 3.173848 2.263742 2.557422 4.536173 0.000000 3.043386 6.787739 3.545304 4.182276 2.186888 5.636605 1.102353 6.581429 3.812565 4.334683 4.380281 3.855193 2.522468 5.837442 1.785913 0.000000 3.130183 6.021556 2.846352 3.559230 2.184987 4.741161 1.103904 5.829253 2.613643 3.807132 4.194589 3.143464 3.108594 4.634674 1.793923 1.789648 0.000000 6.786722 3.042851 4.180745 3.545219 5.637765 2.186884 6.580348 1.102351 4.372057 3.857269 3.813379 4.334679 5.843523 2.523041 6.416954 7.594893 6.719053 0.000000 6.014843 3.131618 3.553741 2.845582 4.741531 2.185010 5.832459 1.103907 4.183818 3.135738 2.614875 3.807877 4.640315 3.108643 5.646933 6.723230 6.250662 1.789682 0.000000 5.147126 3.938686 2.891871 2.893514 4.305861 2.171758 5.474990 1.107460 3.160662 2.266397 3.218464 3.900653 4.546685 2.556598 5.572879 6.417418 5.639475 1.785883 1.793945 0.000000 C6H12Br2 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 0 231.8721999999999 AuxInfo=1/0/N:7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)/rA:20BrBrCCCCCCHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 2.7618639 0.2192591 0.2058598 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= 2485 NPrTT= 11499 LenC2= 2449 LenP2D= 8736. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 106 RedAO= T EigKep= 2.84D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 106 106 106 106 106 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -262.088032096470 -262.124240650815 -0.036208554345 -262.260479796023 -0.136239145208 -262.264452163631 -0.003972367608 -262.267244920076 -0.002792756445 -262.267266784070 -0.000021863995 -262.267271301697 -0.000004517626 -262.267271367286 -0.000000065590 -262.267271371033 -0.000000003747 -262.267271371331 -0.000000000297 -262.267271371329 0.000000000001 -262.267271371323 0.000000000006 -262.267271371 12 2.430667184472e+02 -1.261134850657e+03 4.235303134246e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17081460. IVT= 53746 IEndB= 53746 NGot= 939524096 MDV= 923387395 LenX= 923387395 LenY= 923375718 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523786 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17076045. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 3.69D-15 1.59D-09 XBig12= 1.81D+02 8.57D+00. AX will form 63 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.69D-15 1.59D-09 XBig12= 2.26D+01 1.16D+00. 60 vectors produced by pass 2 Test12= 3.69D-15 1.59D-09 XBig12= 1.25D-01 7.59D-02. 60 vectors produced by pass 3 Test12= 3.69D-15 1.59D-09 XBig12= 2.42D-05 8.55D-04. 27 vectors produced by pass 4 Test12= 3.69D-15 1.59D-09 XBig12= 1.28D-09 4.69D-06. 1 vectors produced by pass 5 Test12= 3.69D-15 1.59D-09 XBig12= 4.31D-14 2.65D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 271 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.142 -18.544 87.397 -5.671 3.387 63.476 219.759 -49.800 135.626 -16.622 9.939 104.877 (Enter /mnt/data/applications/G09/g09/l716.exe) PT497.200S 2017-06-19T06:18:40.000+02:00 -9.97246 -9.97245 -9.92302 -9.92295 -9.90853 -9.90851 -0.78121 -0.76050 -0.70932 -0.68306 -0.66056 -0.61165 -0.53961 -0.53061 -0.44948 -0.42892 -0.41721 -0.39527 -0.38993 -0.38193 -0.35386 -0.34389 -0.33710 -0.31814 -0.31795 -0.31152 -0.29449 -0.24482 -0.24177 -0.24162 -0.23889 -0.06832 -0.05342 0.02646 0.03136 0.03535 0.04151 0.04939 0.05905 0.08174 0.09104 0.10197 0.11441 0.11904 0.12472 0.13618 0.14619 0.15775 0.16733 0.16800 0.18324 0.18776 0.19536 0.20138 0.20930 0.23783 0.26002 0.27762 0.28250 0.28279 0.30408 0.30664 0.31398 0.32521 0.33963 0.37842 0.39175 0.40840 0.41427 0.43979 0.44302 0.45648 0.46095 0.46247 0.47204 0.47330 0.49008 0.50069 0.52965 0.69545 0.73507 0.86788 0.89885 0.90890 0.98102 0.99882 1.01630 1.03245 1.05107 1.05432 1.07818 1.08850 1.15403 1.16489 1.19478 1.20411 1.28042 1.38718 6.33870 7.07319 22.43327 22.49965 22.59166 22.61859 22.61928 22.64916 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 Br Br C C C C C C H H H H H H H H H H H H -0.056450 -0.056467 -0.329550 -0.329533 -0.435425 -0.435217 -0.647444 -0.647705 0.225423 0.241092 0.225703 0.240723 0.285882 0.285980 0.227740 0.248838 0.239809 0.248814 0.239761 0.228025 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Br Br C C C C C C -0.056450 -0.056467 0.136965 0.136894 -0.149543 -0.149237 0.068943 0.068895 0.00000 -2.75498814e-04 -9.96067143e-04 4.39477305e-03 1.46141813e+02 -1.85435715e+01 8.73965010e+01 -5.67094433e+00 3.38705737e+00 6.34764333e+01 -9.1258 -4.4062 -0.0004 -0.0003 0.0003 12.0737 24.4253 60.8681 81.9137 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 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 24.3348 60.8680 81.9134 128.8122 132.4995 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