Gaussian 09 GINC-KIMIK2025 CBGUSER 000269439 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 163.97889999999995 0 1 AuxInfo=1/0/N:7,8,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:17BrCCCCCC3C3HHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3s7;s2;s3;s4;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28191.inp" -scrdir="/scratch/" chk=000269439.chk nprocshared=4 mem=7GB #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 000269439 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 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 3 0 0 0 0 0 0 0 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 (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 2 2 2 3 3 3 3 4 5 5 5 6 6 7 7 8 4 4 5 7 9 4 6 8 10 11 6 12 13 14 15 8 16 17 1.9638 1.5631 1.5646 1.531 1.0927 1.5631 1.5646 1.531 1.0927 1.1001 1.5574 1.0995 1.0988 1.0988 1.0995 1.346 1.0704 1.0704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 4 6 6 8 1 1 1 2 2 3 2 2 2 6 6 12 3 3 3 5 5 14 2 2 8 3 3 7 2 2 2 2 2 2 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 8 8 8 5 7 9 7 9 9 6 8 10 8 10 10 2 3 11 3 11 11 6 12 13 12 13 13 5 14 15 14 15 15 8 16 16 7 17 17 99.1971 100.5336 116.9005 105.9683 115.5033 116.3323 99.1967 100.5341 116.9004 105.968 115.5031 116.3327 113.5419 113.5418 105.9038 93.699 115.1169 115.1166 103.3657 111.2722 111.3452 111.9302 111.9304 107.0784 103.3656 111.3455 111.272 111.9307 111.93 107.0784 107.7742 122.1563 130.0673 107.7745 122.1562 130.0671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 7 9 9 9 4 4 4 7 7 7 9 9 9 4 4 5 5 9 9 6 6 6 8 8 8 10 10 10 4 4 4 8 8 8 10 10 10 4 4 6 6 10 10 2 2 2 12 12 12 13 13 13 2 2 16 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 8 8 8 8 1 3 11 1 3 11 1 3 11 6 12 13 6 12 13 6 12 13 8 16 8 16 8 16 1 2 11 1 2 11 1 2 11 5 14 15 5 14 15 5 14 15 7 17 7 17 7 17 3 14 15 3 14 15 3 14 15 3 17 3 17 176.6886 58.9941 -61.0108 68.414 -49.2805 -169.2855 -58.4747 -176.1692 63.8258 -37.0492 -157.3438 83.2823 66.7758 -53.5188 -172.8928 -162.8562 76.8492 -42.5247 32.9807 -147.5083 -69.8637 109.6473 160.2462 -20.2428 -176.6897 -58.9952 61.01 -68.4154 49.2792 169.2843 58.4742 176.1687 -63.8261 37.0517 -83.2802 157.3458 -66.7736 172.8945 53.5205 162.8582 42.5263 -76.8477 -32.9766 147.5091 69.8674 -109.6468 -160.2427 20.2431 -0.0016 119.9304 -119.8457 119.843 -120.2251 -0.0011 -119.9331 -0.0012 120.2228 -0.0025 179.4601 -179.4615 0.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 102 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 17 17 17 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= 2145 NPrTT= 10476 LenC2= 2144 LenP2D= 8261. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 99 RedAO= T EigKep= 2.07D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00410 0.01032 0.01442 0.01748 0.01838 0.02308 0.03258 0.03907 0.03913 0.04246 0.04417 0.05159 0.05263 0.05459 0.06162 0.06610 0.06707 0.06959 0.07928 0.09303 0.09636 0.10762 0.11653 0.12926 0.13745 0.15833 0.16820 0.17568 0.23000 0.23068 0.24376 0.24788 0.26659 0.26672 0.29874 0.33729 0.33734 0.33782 0.33810 0.33871 0.34505 0.34544 0.36423 0.37185 0.50362 RFO step: Lambda=-2.84778351D-07. 1 2 0.00027110 0.00000011 0.00000281 0.00000281 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 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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3.83484 2.93717 2.99906 2.89514 2.07563 2.93717 2.99905 2.89514 2.07563 2.08246 2.98189 2.08254 2.08796 2.08796 2.08254 2.57697 2.06444 2.06444 1.70677 1.77157 2.04178 1.84906 2.00468 2.04522 1.70676 1.77157 2.04178 1.84906 2.00468 2.04522 2.00524 2.00524 1.80839 1.65837 1.99807 1.99807 1.79777 1.93526 1.93253 1.96652 1.94335 1.88823 1.79777 1.93252 1.93527 1.94335 1.96652 1.88823 1.87867 2.17240 2.22889 1.87868 2.17240 2.22889 -3.11748 1.06375 -1.02725 1.27890 -0.82306 -2.91406 -0.96931 -3.07127 1.12091 -0.65104 -2.75882 1.42819 1.17080 -0.93698 -3.03316 -2.82610 1.34931 -0.74687 0.54654 -2.67562 -1.22766 1.83337 2.79256 -0.42960 3.11746 -1.06377 1.02723 -1.27892 0.82304 2.91404 0.96930 3.07126 -1.12093 0.65109 -1.42814 2.75887 -1.17076 3.03320 0.93702 2.82614 0.74691 -1.34926 -0.54648 2.67563 1.22771 -1.83336 -2.79251 0.42961 -0.00003 2.07166 -2.08631 2.08625 -2.12524 -0.00003 -2.07172 -0.00003 2.12518 -0.00004 3.05764 -3.05766 0.00001 -0.00003 0.00005 -0.00002 0.00007 -0.00001 0.00005 -0.00002 0.00007 -0.00001 0.00002 -0.00013 0.00001 0.00001 0.00001 0.00001 -0.00007 -0.00005 -0.00005 -0.00006 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00004 0.00004 0.00004 0.00002 -0.00004 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00005 0.00001 0.00000 0.00005 0.00002 -0.00004 0.00002 -0.00002 -0.00004 -0.00004 -0.00001 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00003 0.00003 0.00002 0.00002 0.00000 -0.00005 -0.00001 0.00000 -0.00005 -0.00001 0.00004 -0.00002 0.00002 0.00004 0.00001 0.00004 0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00001 0.00002 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 0.00002 0.00003 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00008 -0.00010 0.00006 -0.00005 0.00008 -0.00009 0.00006 -0.00005 0.00001 -0.00007 -0.00001 -0.00004 -0.00004 -0.00001 -0.00012 -0.00010 -0.00010 -0.00001 0.00032 -0.00009 -0.00019 -0.00002 0.00000 -0.00001 0.00032 -0.00009 -0.00019 -0.00002 0.00000 0.00005 0.00005 0.00005 -0.00023 0.00003 0.00003 -0.00004 0.00004 -0.00004 -0.00003 0.00006 0.00000 -0.00004 -0.00004 0.00004 0.00006 -0.00003 0.00000 -0.00005 0.00003 0.00005 -0.00005 0.00003 0.00005 0.00011 0.00017 0.00024 0.00024 0.00030 0.00038 0.00003 0.00009 0.00017 -0.00016 -0.00012 -0.00012 0.00014 0.00018 0.00018 -0.00004 0.00000 -0.00001 -0.00010 0.00046 -0.00015 0.00041 0.00005 0.00061 -0.00011 -0.00017 -0.00024 -0.00024 -0.00030 -0.00037 -0.00003 -0.00009 -0.00017 0.00016 0.00012 0.00012 -0.00014 -0.00018 -0.00018 0.00004 0.00000 0.00000 0.00010 -0.00046 0.00015 -0.00041 -0.00005 -0.00061 0.00000 -0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00004 0.00000 0.00003 0.00000 0.00060 -0.00060 0.00000 -0.00006 0.00023 0.00018 0.00004 0.00000 0.00022 0.00019 0.00003 0.00000 -0.00002 -0.00048 0.00000 0.00003 0.00003 0.00000 -0.00004 -0.00011 -0.00011 -0.00060 0.00008 0.00025 0.00023 -0.00037 0.00031 -0.00059 0.00007 0.00025 0.00024 -0.00036 0.00031 -0.00042 -0.00042 0.00006 0.00010 0.00034 0.00034 0.00015 -0.00054 0.00005 0.00026 0.00030 -0.00021 0.00016 0.00004 -0.00053 0.00029 0.00026 -0.00021 0.00010 -0.00008 0.00001 0.00010 -0.00009 0.00001 -0.00008 0.00050 -0.00007 -0.00019 0.00040 -0.00017 -0.00083 -0.00024 -0.00081 -0.00022 -0.00035 0.00023 -0.00028 -0.00042 0.00017 0.00005 -0.00008 0.00051 -0.00028 0.00004 0.00027 0.00060 0.00032 0.00065 0.00011 -0.00048 0.00009 0.00022 -0.00037 0.00021 0.00085 0.00026 0.00083 0.00017 -0.00028 0.00031 0.00024 -0.00021 0.00038 -0.00010 -0.00055 0.00004 0.00018 -0.00007 -0.00037 -0.00062 -0.00041 -0.00066 0.00003 0.00032 0.00044 -0.00038 -0.00010 0.00002 -0.00025 0.00003 0.00015 0.00007 0.00032 -0.00027 -0.00002 -0.00003 0.00030 0.00009 0.00010 -0.00005 0.00029 0.00010 0.00009 -0.00005 -0.00001 -0.00054 -0.00001 -0.00001 -0.00001 -0.00001 -0.00016 -0.00021 -0.00021 -0.00061 0.00040 0.00016 0.00004 -0.00039 0.00031 -0.00060 0.00039 0.00016 0.00005 -0.00039 0.00031 -0.00037 -0.00037 0.00011 -0.00013 0.00038 0.00037 0.00011 -0.00050 0.00001 0.00023 0.00036 -0.00021 0.00012 0.00001 -0.00049 0.00035 0.00024 -0.00022 0.00005 -0.00004 0.00006 0.00005 -0.00005 0.00006 0.00002 0.00067 0.00018 0.00005 0.00070 0.00021 -0.00080 -0.00015 -0.00064 -0.00038 -0.00048 0.00011 -0.00014 -0.00024 0.00035 0.00001 -0.00008 0.00050 -0.00039 0.00050 0.00012 0.00101 0.00037 0.00126 0.00000 -0.00064 -0.00015 -0.00002 -0.00066 -0.00017 0.00082 0.00017 0.00066 0.00032 -0.00016 0.00043 0.00010 -0.00039 0.00020 -0.00006 -0.00055 0.00004 0.00028 -0.00053 -0.00023 -0.00103 -0.00046 -0.00127 0.00004 0.00028 0.00043 -0.00037 -0.00013 0.00002 -0.00022 0.00003 0.00018 0.00007 0.00091 -0.00085 -0.00002 3.83482 2.93747 2.99915 2.89523 2.07559 2.93747 2.99915 2.89523 2.07559 2.08245 2.98135 2.08253 2.08794 2.08794 2.08253 2.57681 2.06423 2.06423 1.70616 1.77197 2.04194 1.84910 2.00429 2.04554 1.70616 1.77196 2.04194 1.84911 2.00429 2.04553 2.00487 2.00487 1.80851 1.65824 1.99845 1.99844 1.79788 1.93477 1.93254 1.96675 1.94371 1.88801 1.79789 1.93253 1.93478 1.94370 1.96675 1.88801 1.87873 2.17235 2.22895 1.87872 2.17235 2.22895 -3.11745 1.06442 -1.02708 1.27896 -0.82236 -2.91385 -0.97011 -3.07142 1.12027 -0.65143 -2.75930 1.42830 1.17066 -0.93722 -3.03281 -2.82609 1.34922 -0.74637 0.54616 -2.67512 -1.22754 1.83438 2.79293 -0.42834 3.11746 -1.06441 1.02709 -1.27894 0.82237 2.91387 0.97011 3.07142 -1.12027 0.65141 -1.42830 2.75930 -1.17066 3.03281 0.93722 2.82608 0.74637 -1.34922 -0.54621 2.67510 1.22748 -1.83439 -2.79297 0.42834 0.00001 2.07195 -2.08588 2.08588 -2.12536 -0.00001 -2.07194 0.00000 2.12536 0.00003 3.05854 -3.05852 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000030 0.000742 0.000271 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.540531e-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 2 2 2 3 3 3 3 4 5 5 5 6 6 7 7 8 4 4 5 7 9 4 6 8 10 11 6 12 13 14 15 8 16 17 2.0293 1.5543 1.587 1.532 1.0984 1.5543 1.587 1.532 1.0984 1.102 1.5779 1.102 1.1049 1.1049 1.102 1.3637 1.0925 1.0925 -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 = -0.0001|-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 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 7 4 4 4 6 6 8 1 1 1 2 2 3 2 2 2 6 6 12 3 3 3 5 5 14 2 2 8 3 3 7 2 2 2 2 2 2 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 8 8 8 5 7 9 7 9 9 6 8 10 8 10 10 2 3 11 3 11 11 6 12 13 12 13 13 5 14 15 14 15 15 8 16 16 7 17 17 97.7905 101.5032 116.9855 105.9436 114.8597 117.1825 97.7901 101.5036 116.9855 105.9435 114.8597 117.1827 114.8919 114.892 103.6134 95.0177 114.4811 114.4811 103.0046 110.8825 110.7256 112.6731 111.3456 108.1874 103.0044 110.7255 110.8826 111.3457 112.6732 108.1874 107.64 124.4691 127.706 107.6402 124.4691 127.7061 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 5 5 5 7 7 7 9 9 9 4 4 4 7 7 7 9 9 9 4 4 5 5 9 9 6 6 6 8 8 8 10 10 10 4 4 4 8 8 8 10 10 10 4 4 6 6 10 10 2 2 2 12 12 12 13 13 13 2 2 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 8 8 8 1 3 11 1 3 11 1 3 11 6 12 13 6 12 13 6 12 13 8 16 8 16 8 16 1 2 11 1 2 11 1 2 11 5 14 15 5 14 15 5 14 15 7 17 7 17 7 17 3 14 15 3 14 15 3 14 15 3 17 3 -178.6182 60.9482 -58.8573 73.2758 -47.1578 -166.9633 -55.5372 -175.9708 64.2237 -37.3021 -158.0689 81.829 67.0819 -53.6849 -173.787 -161.9237 77.3095 -42.7926 31.3147 -153.3017 -70.3395 105.0442 160.0021 -24.6142 178.6173 -60.9493 58.8562 -73.2769 47.1566 166.9621 55.5366 175.9701 -64.2245 37.3047 -81.8264 158.0715 -67.0795 173.7894 53.6874 161.9259 42.7949 -77.3072 -31.3111 153.3026 70.3426 -105.0437 -159.999 24.6147 -0.0016 118.6977 -119.5368 119.5336 -121.7671 -0.0016 -118.7011 -0.0018 121.7637 -0.0022 175.1897 -175.1912 -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 = 0.0|-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 = 0.0|-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 0 163.97889999999995 AuxInfo=1/0/N:7,8,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:17BrCCCCCC3C3HHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3s7;s2;s3;s4;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 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3.241477 2.750270 4.256127 3.697930 0.000000 4.685702 2.231723 3.231309 2.788822 1.104899 2.231579 3.466891 3.907421 2.549956 4.105669 2.591079 1.787563 0.000000 4.685662 3.231289 2.231719 2.788784 2.231580 1.104899 3.907439 3.466891 4.105635 2.549962 2.591021 2.996432 2.382299 0.000000 5.176622 3.247235 2.231588 3.342415 2.246115 1.102031 3.241556 2.682738 4.256154 2.750254 3.697912 2.427557 2.996414 1.787564 0.000000 4.122935 2.331329 3.409405 3.411002 3.246860 3.847428 1.092457 2.208022 2.683167 4.351349 4.400886 3.123711 4.190878 4.898551 4.038857 0.000000 4.122973 3.409400 2.331332 3.411015 3.847383 3.246855 2.208023 1.092457 4.351353 2.683173 4.400896 4.038759 4.898523 4.190884 3.123718 2.699990 0.000000 3.0879917 0.9023425 0.8859371 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= 99 99 99 99 99 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2145 NPrTT= 10476 LenC2= 2142 LenP2D= 8232. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 99 RedAO= T EigKep= 2.11D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 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= 99 99 99 99 99 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -284.957615657821 -284.986160594423 -0.028544936601 -285.093761045947 -0.107600451525 -285.094740000478 -0.000978954531 -285.096592919135 -0.001852918657 -285.096619577788 -0.000026658654 -285.096625945523 -0.000006367735 -285.096625983263 -0.000000037740 -285.096625984547 -0.000000001284 -285.096625984613 -0.000000000066 -285.096625984645 -0.000000000031 -285.096625984640 0.000000000004 -285.096625985 12 2.749757784028e+02 -1.364533348520e+03 4.502406213271e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13240981. IVT= 49175 IEndB= 49175 NGot= 939524096 MDV= 927221197 LenX= 927221197 LenY= 927210955 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= 4950 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.08473815e+00 -1.13051987e-01 4.12815507e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.019950765 -0.000418434 -0.000000106 0.004744765 0.000148444 -0.002850467 0.004742314 0.000148285 0.002850306 -0.017345329 0.001336667 -0.000000809 -0.005684684 -0.001013579 0.005488655 -0.005687344 -0.001013889 -0.005487225 0.000426176 -0.009388388 0.009915529 0.000433324 -0.009391173 -0.009913077 0.001133892 -0.001349349 0.003655921 0.001134125 -0.001349828 -0.003655374 -0.001223196 -0.001297876 0.000000160 -0.000643122 0.001767833 0.001639111 0.000364671 -0.004325446 0.000895990 0.000365152 -0.004325026 -0.000893577 -0.000643686 0.001766483 -0.001640173 -0.001033738 0.014354609 0.007343500 -0.001034083 0.014350669 -0.007348364 0.019950765 0.006059042 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -285.100641189410 -285.100648167221 -0.000006977812 -285.100648114207 0.000000053014 -285.100648237927 -0.000000123720 -285.100648243370 -0.000000005443 -285.100648243806 -0.000000000437 -285.100648243824 -0.000000000018 -285.100648243826 -0.000000000002 -285.100648244 8 2.747007616275e+02 -1.357695591503e+03 4.469678297407e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13240379. IVT= 49175 IEndB= 49175 NGot= 939524096 MDV= 927221197 LenX= 927221197 LenY= 927210955 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= 4950 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 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 -9.956129 -9.921554 -9.921549 -9.909145 -9.909087 -9.902720 -9.902228 -0.821242 -0.721417 -0.680201 -0.660825 -0.621633 -0.533521 -0.506884 -0.473602 -0.472654 -0.421037 -0.407093 -0.364966 -0.352395 -0.328122 -0.326077 -0.310700 -0.306174 -0.304895 -0.282173 -0.232258 -0.228744 -0.213278 -0.041285 -0.030508 0.044919 0.050140 0.060868 0.089068 0.094415 0.110691 0.120398 0.125640 0.129575 0.139234 0.141876 0.157415 0.188416 0.194196 0.195826 0.211423 0.224425 0.238734 0.263607 0.276420 0.281024 0.296511 0.303911 0.321831 0.335406 0.349476 0.355373 0.391128 0.400020 0.401672 0.423143 0.427468 0.434236 0.438467 0.451394 0.460761 0.472750 0.514748 0.521131 0.525534 0.552862 0.636867 0.660528 0.663518 0.744173 0.911362 0.949516 0.959085 0.969649 1.009043 1.057265 1.079297 1.092139 1.167072 1.184943 1.191462 1.227528 1.294970 1.305728 1.468658 6.785161 22.403830 22.537255 22.580624 22.586147 22.634760 22.650307 22.695694 15.958704 15.957985 15.958553 15.959289 15.957701 15.955123 15.957374 1.262202 0.693831 1.496221 1.460154 1.363014 1.400881 1.326021 0.944484 1.298546 0.985325 0.961307 1.207545 1.134108 1.233868 1.278702 1.224664 1.177951 1.126902 1.286179 0.784080 0.813119 1.186548 1.349912 1.356916 0.422759 0.275145 0.422956 1.100409 1.174432 1.063590 1.128408 1.119410 1.149726 1.143402 1.278306 1.386516 1.329772 1.473784 1.319299 1.326031 1.313123 1.442653 1.166627 1.318399 1.125305 1.624835 1.083091 1.226205 1.247784 1.423496 1.621407 1.427367 1.739660 1.682909 1.405401 2.132508 2.461297 3.005020 1.844143 1.631162 1.180279 1.703846 1.428222 1.200574 2.331179 1.787872 2.948784 1.503470 2.457078 2.924296 2.902991 3.088570 3.152143 3.147148 3.201260 2.708348 2.699138 2.701394 2.736874 2.621946 2.692066 2.678715 2.905757 2.855049 3.174410 57.401279 57.407340 57.409305 57.420774 57.366727 57.380993 57.384611 2.747007616275D+02 PT318.700S 2018-02-28T10:39:03.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br C C C C C C C H H H H H H H H H 0.001662 -0.199456 -0.199454 -0.522842 -0.468695 -0.468698 -0.204702 -0.204702 0.264225 0.264226 0.292129 0.234330 0.238172 0.238174 0.234328 0.250652 0.250651 0.00000 -9.90272 -9.90223 -0.82124 -0.72142 -0.68020 -0.66082 -0.62163 -0.53352 -0.50688 -0.47360 -0.47265 -0.42104 -0.40709 -0.36497 -0.35240 -0.32812 -0.32608 -0.31070 -0.30617 -0.30490 -0.28217 -0.23226 -0.22874 -0.21328 -0.04128 -0.03051 0.04492 0.05014 0.06087 0.08907 0.09441 0.11069 0.12040 0.12564 0.12958 0.13923 0.14188 0.15741 0.18842 0.19420 0.19583 0.21142 0.22442 0.23873 0.26361 0.27642 0.28102 0.29651 0.30391 0.32183 0.33541 0.34948 0.35537 0.39113 0.40002 0.40167 0.42314 0.42747 0.43424 0.43847 0.45139 0.46076 0.47275 0.51475 0.52113 0.52553 0.55286 0.63687 0.66053 0.66352 0.74417 0.91136 0.94952 0.95909 0.96965 1.00904 1.05727 1.07930 1.09214 1.16707 1.18494 1.19146 1.22753 1.29497 1.30573 1.46866 6.78516 22.40383 22.53726 22.58062 22.58615 22.63476 22.65031 22.69569 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 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 -9.95613 -9.92155 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-0.02255 0.04873 -0.03343 -0.03788 -0.00987 -0.07677 0.05025 0.08441 0.01605 0.07301 0.08396 -0.00364 0.06552 -0.00282 -0.10931 0.02683 0.16559 -0.01089 0.14298 -0.08252 0.17760 0.14748 0.17713 0.05475 -0.99773 -0.33997 0.22011 0.49022 0.80750 -0.18020 0.50796 0.01100 0.02458 -0.00741 0.00001 -0.00963 0.00242 -0.00518 0.00590 0.00034 0.00034 0.00019 0.00151 -0.00017 0.00054 -0.00018 -0.01090 -0.00509 0.00385 0.00145 0.00370 -0.02031 0.01387 0.05658 0.04404 0.03301 0.00978 -0.11874 0.09893 -0.00794 0.01629 0.05376 -0.02554 -0.01840 -0.09063 -0.02340 -0.00221 -0.00257 0.01863 0.00906 -0.04023 -0.03276 -0.19329 0.13339 -0.08962 -0.32486 0.23454 -0.12742 0.48263 -0.48066 -0.06400 -0.67993 0.25591 0.02313 -0.00376 0.91560 0.75826 -0.11833 0.08906 1.00363 -0.18917 -0.11608 -0.30518 1.05167 0.13347 1.90320 0.25430 -0.81359 0.52465 0.41529 -0.03414 -0.79957 -0.22725 -0.12828 0.36488 0.89410 0.80428 0.22194 1.88861 1.88788 -1.23875 -0.02856 -2.17536 -1.89244 0.17814 -0.70523 -0.21441 -0.10193 -0.26086 -0.15972 -0.69648 -0.09233 0.37512 3.26882 1.37391 -0.80162 -1.72317 -2.29118 0.84652 -1.75170 -0.04478 -0.06428 -0.00713 -0.04602 0.01381 0.02220 0.01467 -0.01270 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21270 0.76740 0.94517 1.35579 1.35360 0.19497 0.54467 0.56291 0.02032 0.03269 0.03892 1.17439 0.81409 0.73036 0.59407 0.83783 0.85483 0.91056 0.05228 0.01605 0.21241 1.17439 0.81409 0.73035 0.59407 0.83783 0.85485 0.91054 0.05227 0.01608 0.21239 1.17464 0.81388 0.73070 0.76299 0.69415 0.93703 0.87227 0.10715 0.26801 0.12652 1.17435 0.81422 0.72503 0.63318 0.85931 0.92048 0.85353 0.12743 0.25059 0.10679 1.17435 0.81422 0.72503 0.63318 0.85932 0.92048 0.85352 0.12744 0.25060 0.10678 1.17447 0.81414 0.75482 0.51068 0.76215 0.88907 0.92311 0.24209 0.09135 0.03198 1.17447 0.81414 0.75482 0.51068 0.76215 0.88905 0.92313 0.24209 0.09130 0.03203 0.51663 0.22225 0.51663 0.22225 0.51417 0.19920 0.51475 0.25148 0.51497 0.24880 0.51497 0.24880 0.51475 0.25149 0.51312 0.24743 0.51312 0.24743 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br C C C C C C C H H H H H H H H H -0.029141 -0.196864 -0.196862 -0.487343 -0.464919 -0.464923 -0.193858 -0.193860 0.261123 0.261123 0.286629 0.233766 0.236231 0.236233 0.233765 0.239450 0.239450 0.00000 -1.23086344e+00 -7.88945494e-02 3.59363173e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1285 -0.2005 0.0001 3.1350 -64.4817 -55.2379 -54.9185 1.4957 -0.0001 0.0000 -6.2690 2.9748 3.2942 1.4957 -0.0001 0.0000 -81.2491 21.2303 -0.0047 -27.1996 9.8082 -0.0016 -25.1340 9.3165 -0.0002 0.0006 -959.3578 -309.9716 -279.5040 49.1946 -0.0049 47.2499 0.0033 -0.0024 -0.0001 -230.3879 -216.3585 -95.3459 0.0021 -0.0014 14.1574 0 -285.1006482 8.298E-9 8.55E-5 -4.6608466,2.2117048,2.4491418,1.112,-0.0000666,0.0000304 C01 [X(C7H9Br1)] -1.2308634 -0.0788945 0.0000359 @ -0.000024546 0.000048224 0.000000063 0.000057839 0.000158738 0.000090966 0.000055441 0.000158921 -0.000090949 -0.000061978 -0.000270332 -0.000000040 0.000050975 -0.000087741 -0.000251068 0.000050249 -0.000086115 0.000251468 -0.000071664 0.000119597 -0.000097992 -0.000065328 0.000118402 0.000097731 -0.000033152 -0.000013341 -0.000003087 -0.000033105 -0.000012896 0.000003072 0.000037035 -0.000008981 -0.000000361 0.000019591 -0.000011645 0.000043596 0.000002003 -0.000003038 0.000035038 0.000001932 -0.000002839 -0.000034809 0.000019122 -0.000011885 -0.000043675 -0.000002425 -0.000047438 -0.000013188 -0.000001989 -0.000047630 0.000013235 163.97889999999995 AuxInfo=1/0/N:7,8,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:17BrCCCCCC3C3HHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3s7;s2;s3;s4;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000269439 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H9Br)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 163.97889999999995 0 1 AuxInfo=1/0/N:7,8,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:17BrCCCCCC3C3HHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3s7;s2;s3;s4;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28562.inp" -scrdir="/scratch/" chk=000269439-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 000269439 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 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 3 0 0 0 0 0 0 0 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 (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| 0.000353 0.000112 0.001808 0.000794 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.159626e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 350.9263658271 99 223 99 29 29 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.97889999999995 AuxInfo=1/0/N:7,8,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:17BrCCCCCC3C3HHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3s7;s2;s3;s4;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.031351 0.000000 3.031354 2.292202 0.000000 2.029312 1.554283 1.554285 0.000000 4.304788 1.587034 2.477022 2.367109 0.000000 4.304781 2.477027 1.587032 2.367099 1.577948 0.000000 3.378966 1.532039 2.339439 2.390122 2.490299 2.890241 0.000000 3.378994 2.339434 1.532043 2.390133 2.890205 2.490297 1.363672 0.000000 3.279813 1.098378 3.341996 2.274106 2.278322 3.471155 2.256332 3.319326 0.000000 3.279810 3.341995 1.098377 2.274107 3.471156 2.278320 3.319324 2.256337 4.346259 0.000000 2.526893 2.247159 2.247161 1.101989 2.608156 2.608136 3.399901 3.399909 2.721569 2.721574 0.000000 5.176617 2.231591 3.247207 3.342415 1.102032 2.246115 2.682722 3.241477 2.750271 4.256128 3.697931 0.000000 4.685702 2.231723 3.231308 2.788821 1.104898 2.231578 3.466890 3.907420 2.549955 4.105669 2.591078 1.787564 0.000000 4.685662 3.231288 2.231719 2.788784 2.231580 1.104898 3.907439 3.466891 4.105635 2.549962 2.591020 2.996433 2.382299 0.000000 5.176622 3.247235 2.231589 3.342415 2.246115 1.102031 3.241556 2.682738 4.256154 2.750254 3.697912 2.427557 2.996414 1.787564 0.000000 4.122935 2.331329 3.409405 3.411002 3.246860 3.847428 1.092457 2.208022 2.683167 4.351350 4.400886 3.123711 4.190877 4.898551 4.038857 0.000000 4.122973 3.409400 2.331332 3.411014 3.847383 3.246855 2.208023 1.092457 4.351353 2.683173 4.400895 4.038759 4.898522 4.190884 3.123718 2.699990 0.000000 C7H9Br C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.97889999999995 AuxInfo=1/0/N:7,8,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:17BrCCCCCC3C3HHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3s7;s2;s3;s4;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;; 3.0879921 0.9023424 0.8859371 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= 2145 NPrTT= 10476 LenC2= 2142 LenP2D= 8232. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 99 RedAO= T EigKep= 2.11D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 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= 99 99 99 99 99 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -284.970786145001 -284.995158377324 -0.024372232323 -285.097323124997 -0.102164747673 -285.098380544710 -0.001057419713 -285.100604924609 -0.002224379899 -285.100635799505 -0.000030874896 -285.100642368118 -0.000006568613 -285.100642415912 -0.000000047795 -285.100642418076 -0.000000002164 -285.100642418687 -0.000000000611 -285.100642418709 -0.000000000022 -285.100642418713 -0.000000000004 -285.100642418713 0.000000000000 -285.100642419 13 2.747008228560e+02 -1.357695705587e+03 4.469678744853e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13240543. IVT= 49339 IEndB= 49339 NGot= 939524096 MDV= 927221033 LenX= 927221033 LenY= 927210791 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= 4950 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523823 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13237038. 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= 4950 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 52 vectors produced by pass 0 Test12= 3.76D-15 1.85D-09 XBig12= 1.15D+02 6.81D+00. AX will form 52 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.76D-15 1.85D-09 XBig12= 3.30D+01 2.08D+00. 51 vectors produced by pass 2 Test12= 3.76D-15 1.85D-09 XBig12= 1.35D-01 1.13D-01. 51 vectors produced by pass 3 Test12= 3.76D-15 1.85D-09 XBig12= 4.14D-05 1.69D-03. 28 vectors produced by pass 4 Test12= 3.76D-15 1.85D-09 XBig12= 4.26D-09 1.16D-05. 3 vectors produced by pass 5 Test12= 3.76D-15 1.85D-09 XBig12= 1.84D-13 6.07D-08. 1 vectors produced by pass 6 Test12= 3.76D-15 1.85D-09 XBig12= 1.31D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 237 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.493 -6.907 70.359 -0.006 -0.002 73.155 158.081 -16.326 114.503 -0.002 -0.005 138.945 (Enter /mnt/data/applications/G09/g09/l716.exe) PT392.400S 2018-02-28T10:40:50.000+01:00 -9.95612 -9.92155 -9.92155 -9.90914 -9.90908 -9.90273 -9.90224 -0.82125 -0.72141 -0.68020 -0.66082 -0.62163 -0.53352 -0.50688 -0.47361 -0.47266 -0.42103 -0.40709 -0.36497 -0.35239 -0.32812 -0.32608 -0.31070 -0.30617 -0.30489 -0.28217 -0.23225 -0.22874 -0.21329 -0.04128 -0.03052 0.04490 0.05015 0.06083 0.08907 0.09442 0.11070 0.12040 0.12563 0.12957 0.13924 0.14188 0.15742 0.18842 0.19420 0.19582 0.21143 0.22443 0.23874 0.26361 0.27644 0.28102 0.29651 0.30390 0.32183 0.33542 0.34947 0.35536 0.39113 0.40004 0.40168 0.42318 0.42747 0.43427 0.43847 0.45140 0.46081 0.47266 0.51475 0.52112 0.52554 0.55286 0.63687 0.66052 0.66351 0.74410 0.91135 0.94953 0.95909 0.96967 1.00905 1.05730 1.07931 1.09212 1.16705 1.18495 1.19146 1.22754 1.29496 1.30569 1.46868 6.78520 22.40383 22.53726 22.58063 22.58615 22.63476 22.65031 22.69569 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br C C C C C C C H H H H H H H H H -0.029144 -0.196808 -0.196807 -0.487379 -0.464857 -0.464861 -0.193851 -0.193853 0.261094 0.261095 0.286615 0.233752 0.236192 0.236193 0.233752 0.239434 0.239434 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Br C C C C C C C -0.029144 0.064286 0.064288 -0.200763 0.005087 0.005084 0.045582 0.045580 0.00000 1.20874434e+00 -2.44723732e-01 -3.64756558e-05 9.94933125e+01 -6.90708361e+00 7.03586329e+01 -6.07993748e-03 -2.44243654e-03 7.31551313e+01 -9.5240 -6.9572 -0.0005 -0.0005 0.0002 22.2153 152.9278 188.2586 254.9863 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 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 152.9270 188.2570 254.9844 266.7793 390.2730 466.0309 672.5842 702.6573 735.1881 777.2499 783.4262 801.5725 846.5181 863.7426 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