Gaussian 09 GINC-KIMIK2077 CBGUSER 000035763 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 339.7895999999999 0 1 AuxInfo=1/0/N:8,7,6,11,9,10,3,1,2,5,4/CRV:4.3,5.3,6.3,10.2/rA:18BrBrBrNN2CCCC3C3C3HHHHHHH/rB:;;;;s4;s6;s7;s1s4;s2s4s5;s3s5s9;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14600.inp" -scrdir="/scratch/" chk=000035763.chk nprocshared=4 mem=3GB #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 000035763 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 79 79 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 14.0030740 14.0030740 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 3 3 3 2 2 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 6 9 10 10 11 7 12 13 8 14 15 16 17 18 11 1.8891 1.9037 1.886 1.4591 1.3584 1.3592 1.3145 1.3723 1.527 1.0951 1.0953 1.5198 1.0964 1.0964 1.0947 1.0944 1.0946 1.3751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 10 4 4 4 7 7 12 6 6 6 8 8 14 7 7 7 16 16 17 1 1 4 2 2 4 3 3 5 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 9 10 10 11 7 12 13 12 13 13 8 14 15 14 15 15 16 17 18 17 18 18 4 11 11 4 5 5 5 9 9 125.7059 125.9251 108.3688 104.7555 112.0948 108.1834 107.9948 111.1806 111.0372 106.0979 111.3569 110.2077 110.1959 109.1972 109.1591 106.5992 110.9768 110.2769 110.9859 108.0835 108.331 108.0818 127.3964 128.2351 104.3685 125.8906 122.7695 111.3399 121.7089 127.1238 111.1673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 6 6 10 10 6 6 9 9 11 11 10 10 4 4 4 12 12 12 13 13 13 6 6 6 14 14 14 15 15 15 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 7 12 13 7 12 13 1 11 1 11 2 5 2 5 2 4 3 9 8 14 15 8 14 15 8 14 15 16 17 18 16 17 18 16 17 18 3 5 3 5 90.0051 -147.0534 -32.625 -90.1022 32.8393 147.2677 -0.0711 179.9041 -179.9796 -0.0043 0.09 -179.9306 179.9982 -0.0224 -179.9812 0.0386 179.9591 -0.0418 -179.5316 59.1259 -58.2453 59.2372 -62.1054 -179.4765 -58.6437 -179.9863 62.6426 -60.237 -179.9757 60.2819 61.6929 -58.0458 -177.7882 177.8737 58.135 -61.6073 0.0027 -179.9964 -179.9723 0.0286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 108 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 18 18 18 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= 3003 NPrTT= 14235 LenC2= 2933 LenP2D= 10501. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 127 RedAO= T EigKep= 1.64D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00361 0.00465 0.00549 0.01126 0.02096 0.02268 0.02323 0.02465 0.03492 0.03754 0.04272 0.04923 0.05384 0.05550 0.05633 0.08140 0.09738 0.12026 0.12891 0.15996 0.16003 0.16081 0.18102 0.19296 0.19604 0.19838 0.21987 0.22102 0.24639 0.25002 0.25053 0.25203 0.29026 0.29764 0.31118 0.34081 0.34129 0.34230 0.34246 0.34278 0.34322 0.35488 0.38311 0.42938 0.47925 0.48498 0.56016 0.65861 RFO step: Lambda=-6.32888087D-07. 1 2 3 0.00153073 0.00000140 0.00000000 0.00000183 0.00000160 0.00000160 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.61682 3.63379 3.62203 2.79324 2.67376 2.63395 2.52922 2.62663 2.92001 2.08645 2.08674 2.91553 2.09078 2.09023 2.09007 2.08604 2.09017 2.63739 2.21534 2.23368 1.83235 1.83496 1.96559 1.87710 1.88320 1.92702 1.92758 1.88041 1.94061 1.90412 1.90614 1.92135 1.92156 1.86853 1.94395 1.93200 1.94403 1.87894 1.88342 1.87873 2.14327 2.28479 1.85505 2.13749 2.17182 1.97387 2.13213 2.22254 1.92851 1.50109 -2.65504 -0.63091 -1.56597 0.56109 2.58522 0.06524 -3.08861 -3.13715 -0.00781 -0.05664 3.08736 -3.13657 0.00742 3.14028 -0.00377 3.13823 -0.00155 -3.13197 1.02888 -1.00803 1.05266 -1.06966 -3.10657 -1.02523 3.13563 1.09872 -1.04216 -3.13203 1.06151 1.07008 -1.01978 -3.10944 3.12608 1.03622 -1.05343 -0.00568 3.13397 -3.13365 0.00601 0.00002 -0.00001 -0.00004 0.00001 -0.00023 0.00002 0.00026 -0.00003 -0.00005 0.00006 0.00006 0.00002 0.00005 0.00005 0.00004 0.00004 0.00004 0.00029 -0.00006 -0.00001 0.00007 -0.00005 -0.00003 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00014 -0.00017 0.00002 0.00007 -0.00005 -0.00002 0.00000 0.00003 -0.00003 -0.00003 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00004 0.00000 0.00000 -0.00004 -0.00002 0.00004 0.00001 0.00008 -0.00001 -0.00008 0.00003 0.00006 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 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00002 -0.00001 0.00052 0.00039 0.00032 -0.00022 -0.00012 -0.00028 -0.00019 -0.00008 0.00007 -0.00006 0.00006 0.00008 -0.00001 -0.00002 -0.00002 -0.00009 -0.00003 0.00036 -0.00007 -0.00014 0.00015 0.00017 0.00005 -0.00020 0.00043 -0.00002 0.00020 -0.00048 0.00015 0.00009 0.00023 -0.00010 -0.00011 -0.00027 0.00013 0.00002 0.00008 -0.00011 -0.00005 -0.00009 0.00052 -0.00042 -0.00010 0.00049 -0.00046 -0.00004 -0.00003 0.00022 -0.00020 -0.00071 -0.00085 -0.00130 0.00046 0.00032 -0.00012 0.00101 0.00014 0.00005 -0.00082 -0.00076 0.00033 0.00021 0.00130 -0.00009 -0.00121 0.00036 0.00063 -0.00011 -0.00014 0.00001 0.00013 0.00011 0.00025 0.00062 0.00059 0.00073 0.00018 0.00022 0.00027 0.00033 0.00036 0.00041 -0.00013 -0.00009 -0.00004 -0.00053 -0.00083 0.00043 0.00014 -0.00052 -0.00031 -0.00050 0.00007 -0.00029 0.00004 0.00039 -0.00002 -0.00029 0.00020 0.00009 -0.00006 0.00013 0.00012 0.00009 0.00017 0.00010 0.00022 -0.00021 0.00013 -0.00004 -0.00014 -0.00007 0.00031 -0.00028 0.00001 -0.00010 0.00015 -0.00004 -0.00008 -0.00011 0.00009 0.00000 0.00015 -0.00003 -0.00015 -0.00005 0.00010 0.00002 0.00012 0.00012 -0.00029 0.00015 -0.00003 -0.00003 0.00006 0.00002 0.00001 -0.00003 -0.00293 -0.00275 -0.00256 -0.00062 -0.00044 -0.00025 0.00274 0.00156 0.00086 -0.00031 -0.00176 -0.00111 0.00016 0.00081 -0.00029 -0.00096 0.00037 0.00073 0.00079 0.00076 0.00069 0.00044 0.00041 0.00034 0.00031 0.00028 0.00021 0.00026 0.00026 0.00023 0.00019 0.00019 0.00016 0.00043 0.00042 0.00040 -0.00118 -0.00155 0.00013 -0.00025 0.00000 0.00008 -0.00018 -0.00015 -0.00041 -0.00024 0.00020 -0.00010 -0.00022 0.00015 0.00014 0.00003 0.00013 0.00010 0.00007 0.00007 0.00007 0.00058 -0.00028 -0.00001 0.00011 0.00003 -0.00002 0.00010 0.00016 -0.00001 0.00009 -0.00033 0.00011 0.00001 0.00012 -0.00001 -0.00011 -0.00012 0.00010 -0.00013 0.00003 -0.00001 -0.00002 0.00003 0.00064 -0.00072 0.00005 0.00046 -0.00048 0.00002 0.00000 0.00023 -0.00023 -0.00364 -0.00360 -0.00385 -0.00016 -0.00012 -0.00037 0.00376 0.00171 0.00092 -0.00114 -0.00252 -0.00078 0.00037 0.00212 -0.00038 -0.00217 0.00073 0.00136 0.00068 0.00063 0.00070 0.00058 0.00052 0.00059 0.00093 0.00087 0.00095 0.00045 0.00048 0.00051 0.00052 0.00055 0.00058 0.00030 0.00033 0.00036 -0.00171 -0.00238 0.00056 -0.00011 3.61682 3.63388 3.62185 2.79308 2.67335 2.63370 2.52942 2.62653 2.91979 2.08660 2.08689 2.91556 2.09091 2.09034 2.09014 2.08611 2.09024 2.63797 2.21506 2.23367 1.83247 1.83499 1.96557 1.87720 1.88336 1.92701 1.92768 1.88008 1.94072 1.90412 1.90626 1.92133 1.92145 1.86841 1.94405 1.93187 1.94406 1.87893 1.88340 1.87876 2.14391 2.28407 1.85510 2.13795 2.17134 1.97389 2.13213 2.22277 1.92828 1.49744 -2.65864 -0.63476 -1.56613 0.56097 2.58485 0.06900 -3.08690 -3.13623 -0.00895 -0.05916 3.08658 -3.13620 0.00954 3.13990 -0.00594 3.13896 -0.00019 -3.13129 1.02951 -1.00733 1.05324 -1.06914 -3.10598 -1.02430 3.13650 1.09966 -1.04172 -3.13155 1.06201 1.07060 -1.01923 -3.10886 3.12638 1.03655 -1.05307 -0.00739 3.13160 -3.13309 0.00590 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000295 0.000061 0.006010 0.001531 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.460414e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 6 9 10 10 11 7 12 13 8 14 15 16 17 18 11 1.9139 1.9229 1.9167 1.4781 1.4149 1.3938 1.3384 1.39 1.5452 1.1041 1.1043 1.5428 1.1064 1.1061 1.106 1.1039 1.1061 1.3956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0003 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 6 6 9 10 4 4 4 7 7 12 6 6 6 8 8 14 7 7 7 16 16 17 1 1 4 2 2 4 3 3 5 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 9 10 10 11 7 12 13 12 13 13 8 14 15 14 15 15 16 17 18 17 18 18 4 11 11 4 5 5 5 9 9 126.9293 127.9807 104.9862 105.1357 112.6203 107.55 107.8997 110.4101 110.4425 107.7394 111.1889 109.0979 109.2138 110.0852 110.0975 107.0588 111.3803 110.6953 111.3848 107.6553 107.9119 107.6433 122.8005 130.9086 106.2863 122.4693 124.4363 113.0943 122.1623 127.3421 110.4955 -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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 9 10 10 10 6 6 10 10 6 6 9 9 11 11 10 10 4 4 4 12 12 12 13 13 13 6 6 6 14 14 14 15 15 15 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 7 12 13 7 12 13 1 11 1 11 2 5 2 5 2 4 3 9 8 14 15 8 14 15 8 14 15 16 17 18 16 17 18 16 17 18 3 5 3 86.0059 -152.1223 -36.1483 -89.7237 32.148 148.1221 3.738 -176.9642 -179.7454 -0.4476 -3.2452 176.8925 -179.7124 0.4253 179.9248 -0.216 179.8073 -0.0886 -179.4489 58.9508 -57.7556 60.3131 -61.2872 -177.9936 -58.7415 179.6582 62.9518 -59.7116 -179.452 60.8198 61.311 -58.4293 -178.1575 179.1115 59.3711 -60.3571 -0.3257 179.5635 -179.5447 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.7895999999999 AuxInfo=1/0/N:8,7,6,11,9,10,3,1,2,5,4/CRV:4.3,5.3,6.3,10.2/rA:18BrBrBrNN2CCCC3C3C3HHHHHHH/rB:;;;;s4;s6;s7;s1s4;s2s4s5;s3s5s9;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.819982 0.000000 3.682543 5.686049 0.000000 2.920753 2.916374 4.009479 0.000000 4.108210 2.839167 2.856776 2.208028 0.000000 3.372078 3.350750 5.380205 1.459067 3.611580 0.000000 3.956546 3.934063 6.098799 2.477251 4.408729 1.527022 0.000000 4.976190 4.959524 7.535315 3.817266 5.846311 2.516348 1.519819 0.000000 1.889059 4.055409 2.928886 1.358419 2.266502 2.507528 3.347628 4.693123 0.000000 4.049230 1.903726 3.943424 1.359158 1.314464 2.510631 3.351537 4.702834 2.203696 0.000000 2.945283 3.978958 1.886011 2.159456 1.372346 3.583751 4.386311 5.827763 1.375087 2.128389 0.000000 4.338059 2.911939 6.035701 2.079776 3.912467 1.095137 2.177052 2.774738 3.309440 2.668451 4.184158 0.000000 2.935623 4.318971 5.552600 2.077465 4.240063 1.095264 2.175354 2.767982 2.660016 3.310410 3.920899 1.750458 0.000000 4.687320 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4PY 4PZ 5PX 5PY 5PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 1.21492 0.80344 1.38600 0.90529 1.37197 0.50551 0.14583 0.53110 0.02318 0.01051 0.01636 1.21573 0.78621 1.27677 1.01854 1.37056 0.42315 0.22816 0.54104 0.02421 0.01675 0.01449 1.21329 0.80118 0.97500 1.34221 1.35502 0.19793 0.48266 0.53050 0.01032 0.02089 0.01664 1.15914 0.83102 0.83664 0.64444 1.01338 0.98103 1.12869 0.07878 -0.04954 0.37220 1.15971 0.83032 0.88306 0.75480 1.00273 1.03140 0.91045 0.01163 0.06233 0.26833 1.17427 0.81421 0.73682 0.63913 0.76001 0.97380 0.92848 0.02014 0.22085 0.11893 1.17424 0.81428 0.72789 0.58679 0.87268 0.93752 0.87495 0.04966 0.18940 0.11563 1.17420 0.81437 0.72546 0.67644 0.87498 0.92636 0.92859 0.12714 0.21168 0.22145 1.17425 0.81422 0.73685 0.56460 0.87083 0.80007 0.93794 0.04887 -0.12974 0.24831 1.17420 0.81443 0.75495 0.49295 0.87718 0.80036 0.91952 0.14915 0.00094 0.23437 1.17427 0.81421 0.73683 0.65769 0.84223 0.85409 0.90405 -0.06007 0.07812 0.24341 0.51438 0.23942 0.51475 0.24147 0.51647 0.25039 0.51685 0.25061 0.51462 0.26674 0.51362 0.25404 0.51471 0.26663 -4.9234 1.8907 0.7891 5.3326 -93.1795 -92.9712 -92.8361 3.6301 0.1758 -0.4530 -0.1839 0.0244 0.1595 3.6301 0.1758 -0.4530 -87.5920 -5.8878 -0.7221 -37.6543 4.1508 -2.0465 -29.1995 -4.7155 3.3650 -0.9505 -2567.7339 -1643.0264 -212.4424 -109.2425 28.8868 -103.1969 2.6568 37.2083 -5.2994 -737.9468 -472.1475 -336.0344 -12.8492 9.8597 -53.9786 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.7895999999999 AuxInfo=1/0/N:8,7,6,11,9,10,3,1,2,5,4/CRV:4.3,5.3,6.3,10.2/rA:18BrBrBrNN2CCCC3C3C3HHHHHHH/rB:;;;;s4;s6;s7;s1s4;s2s4s5;s3s5s9;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.836840 0.000000 3.812411 5.790504 0.000000 2.932414 2.918578 4.127691 0.000000 4.169681 2.898222 2.905518 2.279812 0.000000 3.368216 3.367860 5.513250 1.478117 3.706443 0.000000 3.928415 3.995773 6.199408 2.515837 4.498543 1.545205 0.000000 4.960600 5.036972 7.663206 3.872013 5.963014 2.547812 1.542832 0.000000 1.913941 4.090230 2.977712 1.414895 2.288721 2.588413 3.410312 4.784387 0.000000 4.079370 1.922920 4.013799 1.393825 1.338406 2.581336 3.436910 4.811655 2.228137 0.000000 3.018191 4.043297 1.916698 2.248848 1.389955 3.689416 4.470838 5.940453 1.395647 2.166746 0.000000 4.360479 2.898467 6.188084 2.094776 4.012446 1.104103 2.190123 2.802731 3.402079 2.734823 4.302433 0.000000 2.933187 4.336104 5.700119 2.099414 4.340829 1.104257 2.190650 2.790708 2.753222 3.380667 4.037161 1.783644 0.000000 4.659521 3.459213 6.302829 2.759050 4.306796 2.174966 1.106395 2.185601 3.773522 3.241356 4.553731 2.525613 3.095892 0.000000 3.354952 4.719327 5.805583 2.751554 4.596331 2.176251 1.106103 2.185540 3.186706 3.787734 4.286039 3.096077 2.538745 1.779207 0.000000 5.712403 4.786942 8.213650 4.194052 6.213340 2.812902 2.201762 1.106017 5.314414 4.949336 6.390973 2.615135 3.148948 2.554053 3.112857 0.000000 5.628857 5.719710 8.278507 4.696319 6.652034 3.510678 2.191494 1.103886 5.524649 5.558385 6.627272 3.811929 3.807973 2.524290 2.530306 1.783934 0.000000 4.708011 5.772657 7.839422 4.194648 6.422133 2.821840 2.201861 1.106072 4.917571 5.329530 6.205764 3.181778 2.611773 3.112954 2.548090 1.788617 1.783842 0.000000 0.4595119 0.2715789 0.1759865 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= 126 126 126 126 126 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3003 NPrTT= 14235 LenC2= 2930 LenP2D= 10440. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 127 RedAO= T EigKep= 1.80D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 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= 126 126 126 126 126 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -381.789411596714 -381.725869818556 0.063541778159 -381.904171052431 -0.178301233876 -381.928340418653 -0.024169366222 -381.966211252172 -0.037870833519 -381.970061076479 -0.003849824307 -381.970314412075 -0.000253335596 -381.970336950551 -0.000022538476 -381.970338921707 -0.000001971155 -381.970339081286 -0.000000159580 -381.970339098188 -0.000000016902 -381.970339101334 -0.000000003146 -381.970339101523 -0.000000000189 -381.970339101570 -0.000000000047 -381.970339101567 0.000000000003 -381.970339102 15 3.543525991683e+02 -1.924154464950e+03 6.620150470986e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=34153265. IVT= 68497 IEndB= 68497 NGot= 402653184 MDV= 369548432 LenX= 369548432 LenY= 369531862 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= 8128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.93700898e+00 7.43857626e-01 3.10447205e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.005353846 0.008086710 0.001850466 -0.007385551 -0.004123834 0.001241964 0.013504582 0.004541538 -0.002327372 -0.055463612 -0.000434898 0.015699714 0.026050742 -0.009419915 -0.006240354 -0.004151732 0.001642573 0.001930391 -0.000227038 0.000433868 -0.003088231 -0.003794955 0.000773479 0.000060007 0.022819794 0.018649943 -0.004024930 -0.002363577 -0.018855352 -0.001752971 0.024276381 -0.002953317 -0.005371556 -0.003067084 -0.005733740 0.001461994 -0.000846808 0.006345848 0.002166324 0.002212154 -0.006104875 -0.002835403 0.004863597 0.004514292 -0.002483147 -0.004498436 -0.004596201 0.003756826 -0.004568310 0.001222008 -0.004151535 -0.002006301 0.006011874 0.004107811 0.055463612 0.011201123 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -381.979457464587 -381.979492329752 -0.000034865165 -381.979492300407 0.000000029345 -381.979492553066 -0.000000252659 -381.979492594067 -0.000000041001 -381.979492598721 -0.000000004654 -381.979492599038 -0.000000000317 -381.979492599067 -0.000000000029 -381.979492599082 -0.000000000015 -381.979492599 9 3.537158931524e+02 -1.906429901916e+03 6.536018184916e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=34153265. IVT= 68497 IEndB= 68497 NGot= 402653184 MDV= 369548432 LenX= 369548432 LenY= 369531862 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= 8128 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 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 -14.098875 -14.025717 -10.022476 -10.005041 -9.990474 -9.969447 -9.921556 -9.905744 -0.983135 -0.860435 -0.804822 -0.779515 -0.761930 -0.737368 -0.678552 -0.651938 -0.571461 -0.566315 -0.537021 -0.489980 -0.444060 -0.440460 -0.427944 -0.410308 -0.392255 -0.387811 -0.369074 -0.350439 -0.332531 -0.325921 -0.311838 -0.298870 -0.292155 -0.283672 -0.279752 -0.261004 -0.253336 -0.252409 -0.210777 -0.084396 -0.056492 -0.048043 -0.040831 -0.010547 0.017346 0.025278 0.039777 0.043637 0.046707 0.049395 0.061738 0.064631 0.073710 0.078222 0.101596 0.113715 0.121442 0.123372 0.151248 0.155547 0.159152 0.167685 0.180067 0.190740 0.196768 0.233980 0.244460 0.254145 0.257221 0.267975 0.285918 0.292083 0.317651 0.326679 0.333186 0.343045 0.357368 0.361057 0.364499 0.372181 0.390995 0.404365 0.407966 0.431406 0.439404 0.445368 0.446733 0.462749 0.476375 0.479134 0.480955 0.494255 0.513780 0.550089 0.598081 0.622346 0.645770 0.670617 0.683708 0.761741 0.847118 0.854372 0.915649 0.927426 0.945031 0.969339 1.023142 1.030817 1.037042 1.074674 1.096230 1.146919 1.169145 1.290166 1.398731 1.417379 7.084853 8.455302 9.046722 22.344861 22.393631 22.479580 22.575507 22.613511 22.632598 31.431811 31.518326 22.045578 22.046100 15.957744 15.957638 15.956937 15.958196 15.958280 15.957652 1.781576 1.956654 0.846453 0.641751 0.709734 1.472451 1.513657 1.571544 1.480829 1.494272 1.504587 1.241363 1.002887 1.134665 1.266280 1.138632 1.112652 1.137009 1.099019 1.300866 1.137661 0.850146 1.030571 0.963792 0.827191 0.763106 0.946007 0.774024 1.782493 1.336897 1.201052 1.563649 1.541286 1.889300 1.531066 1.821429 0.521470 0.298129 0.332411 0.454108 0.307935 0.245766 0.475864 0.313105 0.427046 1.267238 1.236449 0.857136 1.482533 1.228069 1.101134 1.159017 1.058071 1.465005 1.400112 1.184068 1.389934 1.144242 1.254002 1.392774 1.367934 1.212647 1.493071 1.429269 1.567426 1.555665 1.352153 1.440140 1.392103 1.433281 1.534915 2.166185 2.267984 1.602907 1.984639 1.678248 2.207888 1.551414 1.609526 1.100794 1.741785 1.640956 1.502031 2.734548 2.184880 1.594664 2.056325 1.911299 1.739884 2.164434 2.117834 2.517742 3.089435 2.561975 2.666666 2.658289 3.022486 2.705059 2.911167 2.488009 2.842376 2.588410 2.562185 2.715267 2.676913 3.212077 4.071625 3.417383 3.272208 3.550232 3.733397 57.383939 57.391612 57.409664 57.397140 57.381893 57.375158 80.069150 80.063376 3.537158931524D+02 PT707.500S Thu May 4 10:31:29 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br Br N N C C C C C C H H H H H H H 0.085896 0.084393 0.054362 0.004230 0.085225 -0.386646 -0.343045 -0.680666 -0.066196 -0.218035 -0.244824 0.246204 0.243774 0.233138 0.232542 0.218638 0.232342 0.218668 0.00000 -9.96945 -9.92156 -9.90574 -0.98313 -0.86043 -0.80482 -0.77952 -0.76193 -0.73737 -0.67855 -0.65194 -0.57146 -0.56632 -0.53702 -0.48998 -0.44406 -0.44046 -0.42794 -0.41031 -0.39225 -0.38781 -0.36907 -0.35044 -0.33253 -0.32592 -0.31184 -0.29887 -0.29216 -0.28367 -0.27975 -0.26100 -0.25334 -0.25241 -0.21078 -0.08440 -0.05649 -0.04804 -0.04083 -0.01055 0.01735 0.02528 0.03978 0.04364 0.04671 0.04939 0.06174 0.06463 0.07371 0.07822 0.10160 0.11372 0.12144 0.12337 0.15125 0.15555 0.15915 0.16768 0.18007 0.19074 0.19677 0.23398 0.24446 0.25415 0.25722 0.26798 0.28592 0.29208 0.31765 0.32668 0.33319 0.34304 0.35737 0.36106 0.36450 0.37218 0.39099 0.40436 0.40797 0.43141 0.43940 0.44537 0.44673 0.46275 0.47638 0.47913 0.48096 0.49425 0.51378 0.55009 0.59808 0.62235 0.64577 0.67062 0.68371 0.76174 0.84712 0.85437 0.91565 0.92743 0.94503 0.96934 1.02314 1.03082 1.03704 1.07467 1.09623 1.14692 1.16914 1.29017 1.39873 1.41738 7.08485 8.45530 9.04672 22.34486 22.39363 22.47958 22.57551 22.61351 22.63260 31.43181 31.51833 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 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0.06558 -0.00112 -0.59460 -0.45922 -0.06133 -0.40631 0.73850 -0.98727 -0.91476 -0.80583 0.58831 -1.18705 0.65958 -0.07721 0.44600 0.04170 -0.02196 -0.49637 0.08470 -0.21648 0.09748 -0.05023 0.25619 -0.10554 -0.58480 -0.23596 0.09970 0.16908 0.16990 -0.34757 0.27449 0.03787 -0.06264 0.03949 -0.23251 0.02564 -0.45012 -0.15163 0.24032 0.51132 0.06733 0.27924 0.18252 -0.52638 0.26613 0.22761 -0.16498 -0.00325 -0.98654 0.30807 0.43111 0.16584 1.15479 -0.06338 -0.41817 -1.38276 0.82171 -1.09729 1.32341 0.25617 -0.18893 -0.18592 -0.11527 -0.04115 -0.02150 -0.07100 -0.02113 -0.00660 -0.01963 -0.07351 -0.12552 0.01060 0.08703 0.00085 -0.00961 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 1.21563 0.80039 1.37864 0.91207 1.36859 0.50981 0.15744 0.53447 0.02231 0.00997 0.01656 1.21633 0.78530 1.25867 1.03336 1.36884 0.41762 0.24379 0.54265 0.02352 0.01583 0.01442 1.21489 0.79942 0.96962 1.33810 1.35348 0.20577 0.48402 0.52986 0.01001 0.02085 0.01622 1.15925 0.83100 0.83439 0.68652 0.99011 0.95839 1.12100 0.10260 -0.00520 0.38523 1.15980 0.83028 0.88695 0.77827 0.98494 1.01862 0.91000 0.02848 0.07935 0.27473 1.17433 0.81423 0.73662 0.65053 0.74384 0.96828 0.92357 0.02456 0.22047 0.11867 1.17429 0.81430 0.72704 0.60264 0.86269 0.93163 0.86566 0.05417 0.18100 0.11410 1.17424 0.81440 0.72402 0.68932 0.86514 0.91931 0.92263 0.13013 0.21308 0.22387 1.17439 0.81422 0.74074 0.56657 0.84810 0.77599 0.92614 0.03658 -0.10429 0.25246 1.17432 0.81445 0.75793 0.49283 0.86372 0.78304 0.90302 0.13382 0.00582 0.23713 1.17433 0.81426 0.73576 0.66955 0.83021 0.84177 0.89406 -0.04316 0.06831 0.24128 0.51005 0.24805 0.51032 0.24675 0.51239 0.26106 0.51269 0.25887 0.51006 0.27326 0.50965 0.25918 0.51007 0.27241 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br Br N N C C C C C C H H H H H H H 0.074138 0.079684 0.057766 -0.063294 0.048589 -0.375092 -0.327513 -0.676131 -0.030897 -0.166083 -0.226368 0.241906 0.242933 0.226547 0.228445 0.216677 0.231170 0.217522 0.00000 -1.92608455e+00 7.11954325e-01 3.01425671e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8956 1.8096 0.7661 5.2753 -92.2056 -93.4945 -93.3396 3.6060 -0.0914 -0.5197 0.8076 -0.4813 -0.3263 3.6060 -0.0914 -0.5197 -91.6463 -5.2978 -1.5832 -40.9918 5.5935 -2.5167 -30.5021 -4.3183 3.7254 -1.2143 -2633.1506 -1679.8923 -226.6366 -98.1033 39.8325 -99.0365 11.2417 53.9422 5.0298 -757.9386 -489.5683 -342.9146 -11.7909 13.6072 -51.2294 0 -381.9794926 7.598E-9 1.349E-4 0.600437,-0.3578183,-0.2426187,2.6810051,-0.0679382,-0.3863956 C01 [X(C6H7Br3N2)] -1.9260846 0.7119543 0.3014257 @ 0.000086373 0.000031523 0.000029713 0.000034756 -0.000009991 -0.000014141 -0.000039215 -0.000017170 0.000003511 0.000328475 0.000090841 0.000151332 0.000313106 -0.000003294 0.000117042 -0.000035835 0.000031310 -0.000140220 0.000048842 -0.000009710 0.000090151 0.000011895 -0.000001341 0.000006258 -0.000627170 -0.000018487 -0.000008608 -0.000384145 0.000003546 -0.000115773 0.000299211 -0.000085193 -0.000132370 -0.000017923 -0.000047609 0.000028145 -0.000004152 0.000032051 0.000052847 -0.000000962 -0.000034999 -0.000040275 0.000016796 0.000037471 -0.000028708 -0.000019909 -0.000027756 0.000019423 -0.000006976 0.000001022 -0.000042848 -0.000003167 0.000027784 0.000024521 339.7895999999999 AuxInfo=1/0/N:8,7,6,11,9,10,3,1,2,5,4/CRV:4.3,5.3,6.3,10.2/rA:18BrBrBrNN2CCCC3C3C3HHHHHHH/rB:;;;;s4;s6;s7;s1s4;s2s4s5;s3s5s9;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000035763 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H7Br3N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 339.7895999999999 0 1 AuxInfo=1/0/N:8,7,6,11,9,10,3,1,2,5,4/CRV:4.3,5.3,6.3,10.2/rA:18BrBrBrNN2CCCC3C3C3HHHHHHH/rB:;;;;s4;s6;s7;s1s4;s2s4s5;s3s5s9;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2075.inp" -scrdir="/scratch/" chk=000035763-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 000035763 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 79 79 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 14.0030740 14.0030740 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 3 3 3 2 2 0 0 0 0 0 0 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 (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| 0.000604 0.000142 0.020426 0.006834 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.552835e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 517.1326944879 127 277 127 39 39 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.7895999999999 AuxInfo=1/0/N:8,7,6,11,9,10,3,1,2,5,4/CRV:4.3,5.3,6.3,10.2/rA:18BrBrBrNN2CCCC3C3C3HHHHHHH/rB:;;;;s4;s6;s7;s1s4;s2s4s5;s3s5s9;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.836840 0.000000 3.812411 5.790503 0.000000 2.932414 2.918578 4.127691 0.000000 4.169681 2.898221 2.905518 2.279813 0.000000 3.368216 3.367860 5.513250 1.478117 3.706443 0.000000 3.928415 3.995774 6.199408 2.515837 4.498544 1.545205 0.000000 4.960601 5.036972 7.663207 3.872013 5.963014 2.547811 1.542832 0.000000 1.913940 4.090230 2.977712 1.414895 2.288721 2.588414 3.410312 4.784387 0.000000 4.079370 1.922919 4.013800 1.393825 1.338406 2.581337 3.436911 4.811655 2.228138 0.000000 3.018190 4.043297 1.916699 2.248848 1.389955 3.689416 4.470838 5.940453 1.395647 2.166746 0.000000 4.360478 2.898467 6.188084 2.094776 4.012446 1.104102 2.190123 2.802730 3.402079 2.734822 4.302432 0.000000 2.933187 4.336104 5.700119 2.099414 4.340829 1.104256 2.190650 2.790708 2.753223 3.380667 4.037161 1.783643 0.000000 4.659520 3.459213 6.302829 2.759050 4.306796 2.174966 1.106394 2.185600 3.773522 3.241356 4.553731 2.525612 3.095891 0.000000 3.354952 4.719327 5.805584 2.751554 4.596331 2.176251 1.106103 2.185541 3.186706 3.787735 4.286039 3.096077 2.538745 1.779207 0.000000 5.712403 4.786941 8.213650 4.194051 6.213340 2.812902 2.201762 1.106016 5.314414 4.949335 6.390973 2.615135 3.148947 2.554053 3.112857 0.000000 5.628857 5.719709 8.278507 4.696319 6.652034 3.510677 2.191493 1.103885 5.524649 5.558385 6.627272 3.811928 3.807972 2.524289 2.530306 1.783934 0.000000 4.708011 5.772657 7.839423 4.194648 6.422133 2.821840 2.201862 1.106072 4.917571 5.329530 6.205764 3.181778 2.611773 3.112954 2.548091 1.788617 1.783841 0.000000 C6H7Br3N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.7895999999999 AuxInfo=1/0/N:8,7,6,11,9,10,3,1,2,5,4/CRV:4.3,5.3,6.3,10.2/rA:18BrBrBrNN2CCCC3C3C3HHHHHHH/rB:;;;;s4;s6;s7;s1s4;s2s4s5;s3s5s9;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.4595119 0.2715789 0.1759866 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= 3003 NPrTT= 14235 LenC2= 2930 LenP2D= 10440. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 127 RedAO= T EigKep= 1.80D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 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= 126 126 126 126 126 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -381.809540556906 -381.739584416101 0.069956140804 -381.913414358135 -0.173829942034 -381.938787951243 -0.025373593108 -381.974826676961 -0.036038725717 -381.979200608169 -0.004373931208 -381.979475636059 -0.000275027890 -381.979499619628 -0.000023983569 -381.979501923859 -0.000002304231 -381.979502108377 -0.000000184518 -381.979502125793 -0.000000017416 -381.979502129448 -0.000000003655 -381.979502129621 -0.000000000173 -381.979502129656 -0.000000000035 -381.979502129662 -0.000000000006 -381.979502130 15 3.537159052905e+02 -1.906429886437e+03 6.536017845286e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=34153469. IVT= 68701 IEndB= 68701 NGot= 402653184 MDV= 369548228 LenX= 369548228 LenY= 369531658 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= 8128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652873 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=34090366. 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= 8128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 55 vectors produced by pass 0 Test12= 6.02D-15 1.75D-09 XBig12= 2.33D+02 7.23D+00. AX will form 55 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.02D-15 1.75D-09 XBig12= 9.18D+01 2.28D+00. 54 vectors produced by pass 2 Test12= 6.02D-15 1.75D-09 XBig12= 9.33D-01 1.95D-01. 54 vectors produced by pass 3 Test12= 6.02D-15 1.75D-09 XBig12= 8.31D-04 3.84D-03. 39 vectors produced by pass 4 Test12= 6.02D-15 1.75D-09 XBig12= 1.50D-07 4.48D-05. 7 vectors produced by pass 5 Test12= 6.02D-15 1.75D-09 XBig12= 1.91D-11 5.80D-07. 2 vectors produced by pass 6 Test12= 6.02D-15 1.75D-09 XBig12= 4.48D-15 9.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 265 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.788 -7.204 135.955 -3.697 -4.775 60.250 276.182 -27.204 236.028 -10.851 -15.652 90.717 (Enter /mnt/data/applications/G09/g09/l716.exe) PT606.700S Thu May 4 10:34:31 2017 -14.09888 -14.02571 -10.02247 -10.00504 -9.99047 -9.96945 -9.92156 -9.90574 -0.98314 -0.86043 -0.80482 -0.77952 -0.76193 -0.73737 -0.67855 -0.65194 -0.57146 -0.56632 -0.53702 -0.48998 -0.44406 -0.44046 -0.42795 -0.41031 -0.39225 -0.38781 -0.36907 -0.35044 -0.33253 -0.32592 -0.31184 -0.29887 -0.29216 -0.28367 -0.27975 -0.26100 -0.25333 -0.25241 -0.21078 -0.08440 -0.05649 -0.04804 -0.04083 -0.01055 0.01734 0.02525 0.03975 0.04360 0.04670 0.04935 0.06172 0.06464 0.07371 0.07821 0.10159 0.11370 0.12144 0.12337 0.15125 0.15554 0.15915 0.16767 0.18006 0.19073 0.19677 0.23396 0.24445 0.25415 0.25722 0.26797 0.28591 0.29209 0.31764 0.32667 0.33319 0.34303 0.35737 0.36109 0.36452 0.37218 0.39099 0.40435 0.40796 0.43138 0.43938 0.44534 0.44670 0.46272 0.47635 0.47912 0.48095 0.49428 0.51376 0.55007 0.59806 0.62234 0.64571 0.67062 0.68367 0.76176 0.84712 0.85438 0.91565 0.92744 0.94502 0.96932 1.02313 1.03082 1.03703 1.07467 1.09623 1.14692 1.16913 1.29016 1.39873 1.41735 7.08487 8.45534 9.04673 22.34486 22.39363 22.47958 22.57551 22.61351 22.63260 31.43180 31.51833 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br Br N N C C C C C C H H H H H H H 0.074174 0.079688 0.057745 -0.063298 0.048592 -0.375185 -0.327546 -0.676047 -0.030896 -0.166058 -0.226393 0.241938 0.242954 0.226567 0.228439 0.216665 0.231155 0.217506 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br Br Br N N C C C C C C 0.074174 0.079688 0.057745 -0.063298 0.048592 0.109707 0.127459 -0.010721 -0.030896 -0.166058 -0.226393 0.00000 1.18666439e+00 1.69680901e+00 -1.43633202e-01 1.69788002e+02 -7.20388161e+00 1.35954513e+02 -3.69742120e+00 -4.77497768e+00 6.02503851e+01 -7.1998 -0.0004 -0.0002 0.0002 2.5572 5.5535 39.1164 43.7284 89.2748 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 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 39.0990 43.7261 89.2428 97.8414 101.0095 127.9640 161.6912 217.3224 228.6903 253.8263 262.1566 266.1113 327.8548 413.6287 466.2809 521.9571 626.4254 640.4301 738.3747 748.0628 870.4125 893.0628 914.6860 1050.2219 1091.9086 1106.0696 1112.4157 1183.3897 1219.2117 1282.8160 1301.7822 1323.6434 1352.9698 1359.5400 1378.2641 1396.6081 1462.0521 1471.3520 1476.2387 1480.1243 1489.2713 2980.7571 2997.9861 3022.6245 3044.9197 3073.7429 3087.7021 3090.3273 6.1942 4.1347 1.9268 5.3270 29.9181 20.1626 6.9551 1.2607 62.5415 3.6531 7.6888 2.6040 5.3081 7.4390 12.9912 4.6352 11.3513 12.3566 3.8273 1.1940 1.3178 1.9241 6.0463 3.1618 6.0972 2.0760 2.2442 7.2855 1.9060 1.2485 1.5728 3.8626 1.8319 1.8453 3.9796 1.2052 10.7191 1.1001 1.0525 1.0434 1.0871 1.0364 1.0602 1.0594 1.1011 1.1016 1.0988 1.1050 0.0056 0.0047 0.0090 0.0300 0.1798 0.1945 0.1071 0.0351 1.9271 0.1387 0.3113 0.1086 0.3362 0.7499 1.6642 0.7440 2.6244 2.9860 1.2294 0.3937 0.5882 0.9041 2.9805 2.0547 4.2830 1.4964 1.6363 6.0113 1.6693 1.2105 1.5704 3.9873 1.9757 2.0096 4.4541 1.3850 13.5001 1.4032 1.3514 1.3467 1.4206 5.4256 5.6145 5.7026 6.0150 6.1322 6.1722 6.2177 0.1705 0.0143 0.0305 0.5330 0.1550 0.2626 2.8013 0.3125 0.1427 0.9899 0.9748 1.9018 1.1567 1.2152 8.6423 4.1219 0.0962 0.3399 2.3402 11.7240 4.3062 16.9457 52.8158 0.4273 19.8526 64.1160 14.2291 100.1391 12.1791 1.4862 7.0826 28.2642 36.9414 72.1194 141.2047 12.1046 43.0946 6.0001 4.8021 10.8974 26.0089 29.5319 10.5991 28.8184 0.1081 21.0840 33.6579 30.5730 35 35 35 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.02 0.01 0.13 0.00 0.03 0.08 -0.02 -0.03 -0.11 -0.02 0.01 0.03 -0.01 0.00 -0.01 -0.02 -0.01 -0.09 0.13 0.04 -0.16 0.19 -0.04 -0.33 -0.02 0.00 0.02 -0.01 0.01 0.02 -0.02 -0.01 -0.02 -0.08 -0.04 -0.16 -0.07 -0.02 -0.07 0.14 0.05 -0.15 0.21 0.13 -0.10 0.12 -0.14 -0.38 0.30 0.01 -0.39 0.20 -0.06 -0.36 -0.06 -0.01 -0.06 0.01 0.07 0.00 0.00 -0.02 0.03 -0.03 0.03 -0.02 0.00 0.02 0.01 -0.02 0.03 0.01 0.13 -0.15 0.04 0.25 -0.25 0.10 -0.03 0.01 -0.02 -0.01 0.04 0.00 -0.01 0.01 0.00 -0.08 0.07 -0.13 -0.06 0.12 0.15 0.08 -0.27 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