Gaussian 09 GINC-KIMIK2123 CBGUSER 000035154 EM64L-G09RevD.01 8-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 353.7962999999999 0 1 AuxInfo=1/0/N:10,11,12,7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:4.3,5.3,6.3,10.2,11.2,12.2/rA:18BrBrBrN2N2N2C3C3C3CCCHHHHHH/rB:;;;;;s4s5;s4s6;s5s6;s1s7;s2s8;s3s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8376.inp" -scrdir="/scratch/" chk=000035154.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035154 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 79 79 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 14.0030740 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 3 3 3 2 2 2 0 0 0 0 0 0 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 5 5 6 6 7 8 9 10 10 11 11 12 12 10 11 12 7 8 7 9 8 9 10 11 12 13 14 15 16 17 18 1.9455 1.9455 1.9454 1.3429 1.3428 1.3428 1.3428 1.3427 1.3426 1.4908 1.4908 1.4909 1.0934 1.0934 1.0934 1.0935 1.0935 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 4 4 5 4 4 6 5 5 6 1 1 1 7 7 13 2 2 2 8 8 15 3 3 3 9 9 17 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 9 9 5 10 10 6 11 11 6 12 12 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 113.37 113.3659 113.3742 126.6274 116.6866 116.686 126.6264 116.6843 116.6893 126.6361 116.6804 116.6835 109.564 107.0557 107.0603 111.8075 111.8124 109.3189 109.5678 107.0568 107.0551 111.8096 111.8147 109.3143 109.5678 107.0582 107.0632 111.8131 111.8109 109.3055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 9 9 7 7 9 9 8 8 4 4 4 5 5 5 4 4 4 6 6 6 5 5 5 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 7 8 8 7 7 9 9 8 8 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 10 6 11 4 10 6 12 4 11 5 12 1 13 14 1 13 14 2 15 16 2 15 16 3 17 18 3 17 18 0.0103 -179.9917 -0.01 179.9824 -0.015 179.9871 0.0203 -179.9827 0.0143 -179.9781 -0.02 179.983 89.9973 -28.5222 -151.4745 -90.0046 151.476 28.5237 -89.9964 151.4789 28.5293 89.9968 -28.5279 -151.4775 90.0043 -28.5243 -151.4623 -89.9984 151.473 28.535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 108 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= 3321 NPrTT= 15978 LenC2= 3256 LenP2D= 11487. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 135 RedAO= T EigKep= 2.46D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00847 0.00887 0.00888 0.01644 0.01644 0.02432 0.02448 0.02449 0.03173 0.04613 0.07231 0.07235 0.07707 0.07721 0.07721 0.13829 0.15898 0.16000 0.16000 0.16000 0.16000 0.16002 0.16196 0.16199 0.21135 0.22482 0.22482 0.24980 0.24999 0.24999 0.24999 0.25000 0.26653 0.33356 0.33364 0.34265 0.34410 0.34414 0.34422 0.34423 0.34426 0.35231 0.51820 0.51826 0.54882 0.56574 0.56581 0.56603 RFO step: Lambda=-9.56220239D-08. 1 2 0.00086771 0.00000048 0.00000089 0.00000078 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 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 3.83770 3.83783 3.83781 2.58958 2.58965 2.58959 2.58951 2.58946 2.58942 2.83159 2.83148 2.83151 2.07379 2.07382 2.07382 2.07365 2.07365 2.07377 2.01288 2.01303 2.01299 2.17577 2.05362 2.05373 2.17584 2.05372 2.05359 2.17576 2.05359 2.05381 1.90373 1.83566 1.83548 1.94957 1.94967 1.98096 1.90128 1.83567 1.83650 1.95040 1.95014 1.98089 1.90115 1.83655 1.83577 1.95009 1.95044 1.98087 0.00618 3.13622 -0.00995 3.14108 -0.00654 -3.13657 0.01071 -3.14024 0.01357 -3.13745 -0.01398 3.13697 1.57760 -0.44407 -2.68410 -1.57473 2.68679 0.44676 -1.58527 2.67726 0.43626 1.56508 -0.45558 -2.69658 1.58548 -0.43601 -2.67698 -1.56480 2.69690 0.45593 0.00002 0.00002 0.00002 -0.00004 -0.00003 -0.00004 -0.00004 -0.00005 -0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00003 0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00005 0.00002 0.00002 0.00002 0.00002 -0.00004 -0.00005 0.00002 0.00003 0.00003 0.00001 -0.00004 -0.00004 0.00003 0.00002 0.00001 0.00002 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00015 0.00014 0.00014 -0.00007 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 0.00007 0.00007 0.00007 0.00004 0.00003 0.00004 0.00003 0.00003 0.00004 0.00019 0.00019 0.00019 -0.00019 0.00010 0.00010 -0.00019 0.00008 0.00012 -0.00019 0.00008 0.00011 -0.00017 0.00014 0.00013 0.00012 0.00013 -0.00036 -0.00017 0.00013 0.00014 0.00015 0.00011 -0.00036 -0.00016 0.00014 0.00013 0.00011 0.00014 -0.00036 -0.00015 0.00016 0.00014 -0.00010 0.00016 -0.00015 -0.00017 0.00009 -0.00014 0.00010 0.00016 -0.00010 -0.00012 -0.00025 0.00002 0.00017 0.00003 0.00031 -0.00018 -0.00031 -0.00004 -0.00040 -0.00053 -0.00026 0.00017 0.00003 0.00030 0.00040 0.00026 0.00054 -0.00001 0.00000 -0.00001 -0.00005 -0.00003 -0.00005 -0.00004 -0.00007 -0.00007 -0.00011 -0.00011 -0.00011 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00007 -0.00006 -0.00005 0.00006 -0.00003 -0.00003 0.00006 -0.00007 0.00001 0.00006 -0.00007 0.00001 -0.00007 0.00010 0.00009 -0.00001 0.00000 -0.00010 -0.00007 0.00008 0.00012 0.00003 -0.00006 -0.00009 -0.00007 0.00012 0.00008 -0.00006 0.00003 -0.00009 0.00037 0.00015 -0.00027 -0.00044 -0.00039 -0.00016 0.00030 0.00036 0.00020 0.00036 -0.00021 -0.00027 0.00017 0.00010 0.00024 -0.00003 -0.00010 0.00003 -0.00065 -0.00072 -0.00058 -0.00080 -0.00088 -0.00073 0.00070 0.00062 0.00077 0.00075 0.00068 0.00083 0.00014 0.00014 0.00014 -0.00012 -0.00010 -0.00012 -0.00011 -0.00015 -0.00015 -0.00004 -0.00004 -0.00004 0.00002 0.00002 0.00003 0.00001 0.00001 0.00003 0.00012 0.00012 0.00014 -0.00013 0.00006 0.00007 -0.00013 0.00001 0.00013 -0.00013 0.00001 0.00012 -0.00024 0.00023 0.00022 0.00012 0.00014 -0.00046 -0.00024 0.00021 0.00027 0.00018 0.00005 -0.00045 -0.00023 0.00026 0.00020 0.00005 0.00018 -0.00045 0.00022 0.00031 -0.00013 -0.00054 -0.00022 -0.00031 0.00013 0.00045 0.00005 0.00046 -0.00006 -0.00037 0.00006 -0.00015 0.00026 0.00014 -0.00007 0.00034 -0.00082 -0.00103 -0.00062 -0.00120 -0.00141 -0.00099 0.00086 0.00065 0.00108 0.00116 0.00094 0.00137 3.83784 3.83797 3.83795 2.58946 2.58955 2.58947 2.58940 2.58931 2.58927 2.83155 2.83145 2.83147 2.07381 2.07384 2.07384 2.07366 2.07366 2.07380 2.01300 2.01315 2.01313 2.17564 2.05368 2.05380 2.17571 2.05372 2.05372 2.17563 2.05360 2.05393 1.90349 1.83589 1.83570 1.94968 1.94980 1.98051 1.90104 1.83588 1.83677 1.95058 1.95019 1.98044 1.90093 1.83681 1.83598 1.95015 1.95061 1.98042 0.00640 3.13653 -0.01008 3.14054 -0.00676 -3.13688 0.01084 -3.13979 0.01363 -3.13699 -0.01403 3.13660 1.57765 -0.44422 -2.68384 -1.57459 2.68672 0.44711 -1.58609 2.67622 0.43564 1.56388 -0.45699 -2.69757 1.58634 -0.43535 -2.67590 -1.56364 2.69785 0.45730 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000022 0.003605 0.000868 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.589224e-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 5 5 6 6 7 8 9 10 10 11 11 12 12 10 11 12 7 8 7 9 8 9 10 11 12 13 14 15 16 17 18 2.0308 2.0309 2.0309 1.3703 1.3704 1.3704 1.3703 1.3703 1.3703 1.4984 1.4984 1.4984 1.0974 1.0974 1.0974 1.0973 1.0973 1.0974 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 7 7 8 4 4 5 4 4 6 5 5 6 1 1 1 7 7 13 2 2 2 8 8 15 3 3 3 9 9 17 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 9 9 5 10 10 6 11 11 6 12 12 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 115.3295 115.3381 115.3359 124.6627 117.6639 117.6703 124.6666 117.6693 117.662 124.6616 117.6618 117.6745 109.0756 105.1758 105.165 111.702 111.7076 113.5008 108.9356 105.176 105.2237 111.7496 111.7348 113.4965 108.928 105.2268 105.1819 111.7322 111.7518 113.4956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 7 7 9 9 7 7 9 9 8 8 4 4 4 5 5 5 4 4 4 6 6 6 5 5 5 6 6 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 7 7 8 8 7 7 9 9 8 8 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 5 10 6 11 4 10 6 12 4 11 5 12 1 13 14 1 13 14 2 15 16 2 15 16 3 17 18 3 17 0.3543 179.6921 -0.5701 179.9704 -0.3745 -179.7122 0.6135 -179.9223 0.7777 -179.7628 -0.8009 179.735 90.3896 -25.4434 -153.7874 -90.2254 153.9416 25.5976 -90.8293 153.3954 24.9957 89.6726 -26.1027 -154.5024 90.8413 -24.9813 -153.3795 -89.6563 154.521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 353.7962999999999 AuxInfo=1/0/N:10,11,12,7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:4.3,5.3,6.3,10.2,11.2,12.2/rA:18BrBrBrN2N2N2C3C3C3CCCHHHHHH/rB:;;;;;s4s5;s4s6;s5s6;s1s7;s2s8;s3s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.954439 0.000000 5.954540 5.954056 0.000000 3.512446 3.512404 5.159846 0.000000 3.512472 5.159892 3.512437 2.399567 0.000000 5.159956 3.512398 3.512278 2.399496 2.399490 0.000000 2.819609 4.616665 4.616621 1.342858 1.342787 2.681070 0.000000 4.616753 2.819608 4.616490 1.342845 2.681126 1.342733 2.244344 0.000000 4.616682 4.616434 2.819599 2.681002 1.342831 1.342625 2.244221 2.244110 0.000000 1.945531 5.703028 5.703006 2.413315 2.413250 4.171909 1.490839 3.613188 3.613086 0.000000 5.702957 1.945532 5.702666 2.413199 4.171878 2.413171 3.613089 1.490752 3.612871 4.826489 0.000000 5.702994 5.702705 1.945426 4.171864 2.413232 2.413101 3.613051 3.612953 1.490862 4.826456 4.826246 0.000000 2.495697 5.817844 6.668473 2.565219 3.295540 4.689322 2.151577 3.878043 4.363691 1.093413 4.856127 5.673736 0.000000 2.495752 6.668532 5.817933 3.295635 2.565257 4.689385 2.151625 4.363844 3.878071 1.093397 5.673795 4.856205 1.783843 0.000000 6.668444 2.495676 5.817505 3.295488 4.689338 2.565158 4.363730 2.151482 3.877804 5.673765 1.093356 4.855941 5.741878 6.422124 0.000000 5.817878 2.495757 6.668346 2.565272 4.689490 3.295612 3.878131 2.151666 4.363690 4.856272 1.093515 5.673728 4.638364 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-0.09875 0.17028 -0.04224 0.28269 0.10753 -0.19188 -0.04496 -0.08133 -0.07440 -0.26637 0.04377 0.01882 0.02883 0.65971 -0.06118 -1.08129 -0.87025 0.65294 0.78154 -0.92420 -0.48830 -0.88734 0.12461 -0.04978 -0.01441 0.86157 -1.13777 -0.23845 0.09191 1.00737 -0.53324 -0.33771 -0.36849 0.19848 0.53815 -0.16015 0.33690 0.28173 0.13371 0.33728 0.15168 0.13918 0.46825 -0.26780 0.00715 -0.11310 0.07501 0.17100 -0.18378 0.00199 0.32265 -0.46053 -0.35392 -0.06453 0.00094 -0.42734 0.27178 0.27826 0.08729 -0.09623 -0.38429 -0.83964 0.33467 -0.35004 -1.12673 0.45151 -1.25765 0.86027 1.93459 0.16640 -1.07483 -0.54209 -0.18757 1.11100 0.02514 0.20935 0.37408 -0.10204 0.09272 0.10003 -0.06682 0.01967 -0.00922 0.08550 0.05839 -0.07966 -0.00618 0.00407 -0.03122 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21428 0.77418 1.31689 1.38112 0.95737 0.50736 0.53790 0.18012 0.02422 0.02325 0.02457 1.21428 0.77419 1.36652 1.33143 0.95738 0.53102 0.51418 0.18011 0.02345 0.02411 0.02458 1.21427 0.77419 1.36350 1.33443 0.95740 0.52960 0.51563 0.18008 0.02350 0.02406 0.02458 1.15978 0.83018 0.89982 0.73036 1.00102 1.09927 0.84099 -0.03221 0.15163 0.26164 1.15978 0.83018 0.89982 0.73036 0.99091 1.10941 0.84100 -0.05118 0.17048 0.26162 1.15977 0.83018 0.89981 0.73014 1.15860 0.94188 0.84105 0.26239 -0.14321 0.26159 1.17441 0.81405 0.78826 0.29172 0.94201 0.88035 0.73897 -0.10646 0.15581 0.21410 1.17441 0.81405 0.78827 0.29163 0.89433 0.92807 0.73901 0.09625 -0.04711 0.21405 1.17441 0.81405 0.78826 0.29165 0.89723 0.92520 0.73902 0.08407 -0.03489 0.21404 1.17429 0.81407 0.71732 0.91821 0.88111 1.00308 0.77835 0.12433 0.31659 0.11130 1.17429 0.81407 0.71731 0.91822 0.97544 0.90878 0.77834 0.27307 0.16794 0.11130 1.17429 0.81407 0.71730 0.91826 0.96973 0.91444 0.77837 0.26411 0.17691 0.11128 0.50838 0.18393 0.50838 0.18392 0.50840 0.18387 0.50834 0.18399 0.50834 0.18399 0.50839 0.18391 -0.0003 0.0004 4.3236 4.3236 -100.7413 -100.7402 -94.4141 0.0011 0.0005 -0.0005 -2.1094 -2.1084 4.2178 0.0011 0.0005 -0.0005 -7.1547 0.5792 99.3595 7.1321 -0.5764 59.4838 -0.0032 0.0019 59.4812 0.0002 -2453.5328 -2453.2011 -653.1720 0.0175 -22.3416 0.0124 1.8039 0.0201 -0.0033 -817.7928 -485.4608 -485.4119 -1.8129 22.3633 0.0036 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.7962999999999 AuxInfo=1/0/N:10,11,12,7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:4.3,5.3,6.3,10.2,11.2,12.2/rA:18BrBrBrN2N2N2C3C3C3CCCHHHHHH/rB:;;;;;s4s5;s4s6;s5s6;s1s7;s2s8;s3s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.082070 0.000000 6.077984 6.031896 0.000000 3.608216 3.610506 5.260505 0.000000 3.606448 5.261160 3.610348 2.427292 0.000000 5.271727 3.597288 3.597097 2.427312 2.427170 0.000000 2.891105 4.735258 4.734697 1.370347 1.370350 2.738368 0.000000 4.738035 2.888692 4.723333 1.370386 2.738288 1.370285 2.315735 0.000000 4.736568 4.723777 2.888559 2.738439 1.370311 1.370261 2.315784 2.315659 0.000000 2.030822 5.831844 5.831213 2.455557 2.455642 4.236743 1.498412 3.690242 3.690300 0.000000 5.828950 2.030894 5.808981 2.455612 4.236643 2.455432 3.690232 1.498357 3.690070 4.911058 0.000000 5.826043 5.809369 2.030882 4.236806 2.455462 2.455585 3.690203 3.690187 1.498369 4.910993 4.910895 0.000000 2.548599 5.924683 6.795202 2.594523 3.345196 4.750919 2.160007 3.940542 4.447692 1.097401 4.924174 5.767848 0.000000 2.548449 6.796070 5.925906 3.344761 2.595305 4.751007 2.160087 4.447358 3.941103 1.097417 5.767325 4.924907 1.835504 0.000000 6.796546 2.548676 5.903900 3.344058 4.753253 2.597626 4.447773 2.160558 3.943988 5.766408 1.097417 4.928981 5.828222 6.526591 0.000000 5.912232 2.549322 6.776879 2.593561 4.753102 3.346826 3.940942 2.160307 4.450121 4.923107 1.097328 5.771138 4.691071 5.831167 1.835398 0.000000 5.908332 6.777267 2.549358 4.753252 2.593290 3.346956 3.940841 4.450214 2.160286 4.922947 5.771115 1.097329 5.832033 4.691714 5.839891 6.536847 0.000000 6.794241 5.904344 2.548738 4.753707 3.343883 2.597971 4.447899 3.944377 2.160576 5.766480 4.929204 1.097392 6.527392 5.828683 4.702128 5.840130 1.835368 0.000000 0.2540868 0.2502340 0.1483405 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= 134 134 134 134 134 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= 3321 NPrTT= 15978 LenC2= 3256 LenP2D= 11436. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 135 RedAO= T EigKep= 2.71D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 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= 133 133 133 133 133 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -435.919695979132 -435.939602026785 -0.019906047653 -436.071427090829 -0.131825064044 -436.073113065000 -0.001685974171 -436.079027664082 -0.005914599082 -436.079121245325 -0.000093581243 -436.079129646874 -0.000008401550 -436.079129768707 -0.000000121832 -436.079129776230 -0.000000007524 -436.079129783860 -0.000000007630 -436.079129783958 -0.000000000098 -436.079129783965 -0.000000000008 -436.079129784 12 4.084244379965e+02 -2.196906528361e+03 7.535876579619e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=43473601. IVT= 75151 IEndB= 75151 NGot= 4160749568 MDV= 4118533628 LenX= 4118533628 LenY= 4118514962 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= 9180 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.04132318e-04 1.39857334e-04 1.70103370e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 -0.008862363 -0.000255853 -0.023170878 0.004236560 0.007691333 -0.023202249 0.004657843 -0.007457504 -0.023233554 -0.006356895 0.010302873 0.001186125 -0.005716733 -0.010647772 0.001189827 0.012201729 0.000401262 0.001204313 -0.038739404 -0.001002064 0.000199188 0.018356593 0.034141792 0.000242039 0.020238192 -0.033232933 0.000261530 -0.003776301 -0.000071205 0.021908360 0.001764482 0.003428460 0.021944402 0.001943514 -0.003297562 0.021991378 0.000750785 0.005044919 -0.000090511 0.001021280 -0.005013179 -0.000089439 0.004006269 -0.003144149 -0.000049300 -0.004801498 0.001559634 -0.000113315 -0.004718402 -0.001817819 -0.000110761 0.003794349 0.003369769 -0.000067157 0.038739404 0.012514033 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -436.091877436697 -436.091897840945 -0.000020404248 -436.091897260357 0.000000580588 -436.091898681750 -0.000001421393 -436.091898790388 -0.000000108638 -436.091898794195 -0.000000003807 -436.091898795142 -0.000000000948 -436.091898795200 -0.000000000058 -436.091898795203 -0.000000000003 -436.091898795200 0.000000000003 -436.091898795 10 4.076675808364e+02 -2.172894343576e+03 7.421036004611e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=43473601. IVT= 75151 IEndB= 75151 NGot= 4160749568 MDV= 4118533628 LenX= 4118533628 LenY= 4118514962 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= 9180 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.052726 -14.052699 -14.052636 -10.028268 -10.028250 -10.028239 -9.976185 -9.976181 -9.976174 -0.986514 -0.874392 -0.874379 -0.771325 -0.771247 -0.767486 -0.696189 -0.696089 -0.664367 -0.587646 -0.587565 -0.550576 -0.478064 -0.451493 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-0.88380 -0.89017 -0.90407 -0.23321 0.31213 -0.89354 0.42881 0.87739 -0.04970 0.20022 -0.88900 1.22889 -0.19663 -0.28983 -0.87559 0.63642 0.57097 -0.14047 0.16580 -0.13557 0.64172 0.07997 -0.68061 -0.00900 0.16763 0.17475 0.22357 0.37673 -0.11589 -0.12002 0.13158 0.08671 0.04273 0.24306 0.00166 0.44845 -0.24128 0.09280 -0.28672 0.36176 0.20663 -0.16388 -0.35862 0.08532 -0.10940 0.62756 -0.05685 -0.06415 -0.77679 0.87441 -1.09760 0.90707 -0.81914 -1.06395 -1.64086 -0.49321 1.12067 -0.79245 0.80638 -0.00789 0.10901 0.38714 -0.06537 0.03078 -0.13962 -0.06264 -0.01768 -0.02114 0.05027 -0.08140 -0.07479 -0.00747 -0.00164 -0.03633 0.00004 0.00004 -0.00005 -0.00009 -0.00013 -0.00007 0.00000 0.00002 -0.00020 0.00455 -0.01486 -0.00060 0.04389 -0.01960 0.03524 0.01395 -0.03918 -0.05949 0.08896 -0.05895 -0.03247 -0.07910 -0.01478 0.12214 -0.08232 0.13817 -0.01443 -0.12960 -0.02912 -0.04434 -0.05393 -0.00310 0.05288 -0.01804 0.01365 -0.02523 -0.02350 -0.05291 -0.02628 0.04245 0.02101 -0.01635 0.01051 -0.02387 -0.00026 -0.03231 0.01402 -0.03229 -0.00037 0.01171 0.01335 -0.01629 -0.00346 -0.00207 -0.00199 0.01563 -0.01426 -0.01467 0.07825 0.03648 0.03952 -0.07614 -0.05337 0.05854 0.05043 0.03853 0.07421 -0.03303 0.02493 -0.00765 0.07114 -0.01373 -0.05161 -0.04790 -0.00017 0.00367 -0.07893 -0.00956 -0.03365 0.02049 -0.03842 0.03648 0.03189 -0.01799 0.00184 0.00230 0.04193 0.03001 -0.01224 0.00184 0.01453 -0.02597 -0.01538 0.03287 0.06998 -0.02312 0.08347 -0.06880 0.04033 -0.11516 -0.00518 -0.09880 0.09104 0.02909 0.03188 -0.05480 0.05481 0.00012 -0.07747 0.08515 -0.14080 0.27884 -0.31199 -0.29471 -0.30601 -0.80884 0.54723 0.55642 0.24492 -0.75514 0.04576 0.15303 -0.13102 0.05552 0.00173 0.00314 0.01241 -0.00268 0.00139 -0.00231 0.00448 0.00436 0.00086 -0.00558 -0.00097 -0.00013 -0.00047 0.00060 -0.00002 0.00078 -0.00041 -0.00040 -0.00143 0.00265 -0.00762 0.00568 0.00051 -0.00234 0.00441 -0.00834 0.00274 -0.01029 -0.00817 0.01615 -0.00723 -0.00400 -0.03238 0.00739 0.05435 -0.02801 0.08527 -0.01426 -0.06241 -0.02643 -0.01887 -0.05802 0.01955 0.05561 0.00012 0.00798 -0.03882 -0.03508 -0.09847 -0.05054 0.08677 0.04659 -0.01406 0.06189 -0.02432 0.01491 -0.06333 0.07383 -0.18469 -0.03466 0.28248 0.09148 -0.21954 0.02012 0.07989 -0.05176 0.12042 -0.24818 -0.04762 0.57351 0.20341 0.42146 -0.94781 -0.89345 0.70080 0.60974 0.31165 0.90458 -0.95495 0.16868 -0.04340 0.84712 0.32813 -1.23363 -0.22453 0.52910 0.73713 -0.80721 -0.24275 -0.16279 -0.58115 -0.32221 -0.09827 0.62349 0.27707 -0.13433 0.10810 0.17586 -0.18148 -0.39488 0.02247 0.16350 -0.12934 0.08705 0.04482 0.12532 -0.20770 0.08178 -0.50567 -0.07405 -0.27504 0.01135 -0.41164 0.18758 0.34132 0.10631 -0.11531 0.38707 -0.50165 0.66125 -0.37447 0.33230 -1.12859 1.18072 0.86425 0.77901 1.77881 -0.53402 -1.10954 -0.22095 1.09341 -0.00533 -0.38628 0.10742 -0.06770 0.13448 0.05463 -0.06373 0.02706 -0.00702 0.03888 -0.08709 -0.07403 -0.00741 0.02766 0.02309 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21643 0.77196 1.31242 1.37786 0.94831 0.51851 0.54801 0.20387 0.02444 0.02489 0.02375 1.21644 0.77197 1.36177 1.33053 0.94622 0.54038 0.52769 0.20217 0.02473 0.02456 0.02383 1.21644 0.77198 1.35877 1.33368 0.94605 0.53903 0.52921 0.20203 0.02471 0.02457 0.02384 1.15983 0.83019 0.89819 0.75470 0.98864 1.09262 0.82976 -0.00970 0.17220 0.27031 1.15983 0.83019 0.89817 0.75467 0.97799 1.10335 0.82978 -0.02852 0.19087 0.27029 1.15983 0.83019 0.89814 0.75473 1.15535 0.92605 0.82985 0.28124 -0.12025 0.26997 1.17450 0.81410 0.78907 0.30850 0.93015 0.85936 0.73410 -0.10563 0.14291 0.21445 1.17450 0.81410 0.78908 0.30843 0.87543 0.91422 0.73406 0.08675 -0.04925 0.21449 1.17450 0.81410 0.78909 0.30839 0.87875 0.91094 0.73407 0.07520 -0.03771 0.21446 1.17438 0.81408 0.72195 0.90849 0.87186 1.00185 0.74429 0.11874 0.29784 0.13809 1.17438 0.81408 0.72199 0.90831 0.97187 0.90275 0.74340 0.25714 0.16034 0.13736 1.17438 0.81408 0.72199 0.90830 0.96586 0.90884 0.74333 0.24882 0.16869 0.13729 0.50519 0.19001 0.50518 0.19004 0.50517 0.18993 0.50523 0.18977 0.50523 0.18975 0.50518 0.18993 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 N C C C C C C H H H H H H 0.029535 0.029692 0.029700 0.013261 0.013394 0.014917 0.138488 0.138200 0.138220 -0.791570 -0.791619 -0.791597 0.304795 0.304781 0.304896 0.304998 0.305021 0.304889 0.00000 -6.23106043e-03 2.93725619e-04 1.79642273e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0158 0.0007 4.5661 4.5661 -100.9489 -100.6691 -95.0747 -0.0175 -0.0146 0.0007 -2.0513 -1.7715 3.8229 -0.0175 -0.0146 0.0007 -7.5572 0.5664 102.5257 6.1071 -0.4869 63.0533 -0.2571 0.0148 63.2292 -0.0108 -2567.6478 -2528.6250 -702.5852 -1.2436 -21.0167 -1.2549 1.7803 2.8775 -0.1622 -849.6439 -510.2857 -506.6137 -2.0417 25.8970 -0.2358 0 -436.0918988 1.548E-9 2.886E-5 -1.5251234,-1.3170875,2.8422108,-0.013036,-0.0108846,0.0005358 C01 [X(C6H6Br3N3)] -0.0062311 0.0002937 1.7964227 @ 0.000012621 -0.000005378 -0.000034203 -0.000000028 -0.000010814 -0.000027352 0.000006229 0.000011746 -0.000022046 0.000035061 -0.000071572 0.000014719 0.000039495 0.000072256 0.000014580 -0.000110830 0.000001384 -0.000013673 -0.000014399 -0.000001225 -0.000022070 0.000028709 -0.000001889 -0.000006109 0.000024214 0.000001670 -0.000006672 0.000026773 -0.000002419 -0.000030824 -0.000017167 -0.000017273 -0.000028675 -0.000012931 0.000020903 -0.000025443 -0.000015879 -0.000020859 0.000024532 -0.000016117 0.000014558 0.000026604 -0.000012875 0.000029311 0.000038676 0.000012984 0.000001844 0.000025500 0.000020227 0.000001445 0.000030315 -0.000006086 -0.000023689 0.000042142 353.7962999999999 AuxInfo=1/0/N:10,11,12,7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:4.3,5.3,6.3,10.2,11.2,12.2/rA:18BrBrBrN2N2N2C3C3C3CCCHHHHHH/rB:;;;;;s4s5;s4s6;s5s6;s1s7;s2s8;s3s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000035154 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H6Br3N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 353.7962999999999 0 1 AuxInfo=1/0/N:10,11,12,7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:4.3,5.3,6.3,10.2,11.2,12.2/rA:18BrBrBrN2N2N2C3C3C3CCCHHHHHH/rB:;;;;;s4s5;s4s6;s5s6;s1s7;s2s8;s3s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22030.inp" -scrdir="/scratch/" chk=000035154-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035154 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 79 79 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 14.0030740 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 3 3 3 2 2 2 0 0 0 0 0 0 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| 0.000129 0.000034 0.011716 0.003152 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.962099e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 587.0312617607 135 297 135 42 42 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 0 353.7962999999999 AuxInfo=1/0/N:10,11,12,7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:4.3,5.3,6.3,10.2,11.2,12.2/rA:18BrBrBrN2N2N2C3C3C3CCCHHHHHH/rB:;;;;;s4s5;s4s6;s5s6;s1s7;s2s8;s3s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.082069 0.000000 6.077984 6.031897 0.000000 3.608216 3.610506 5.260504 0.000000 3.606449 5.261160 3.610348 2.427292 0.000000 5.271727 3.597288 3.597098 2.427311 2.427170 0.000000 2.891105 4.735258 4.734697 1.370347 1.370351 2.738368 0.000000 4.738036 2.888692 4.723333 1.370386 2.738289 1.370284 2.315735 0.000000 4.736569 4.723776 2.888560 2.738438 1.370311 1.370261 2.315784 2.315658 0.000000 2.030823 5.831844 5.831213 2.455557 2.455642 4.236742 1.498412 3.690242 3.690300 0.000000 5.828950 2.030894 5.808981 2.455611 4.236644 2.455432 3.690232 1.498357 3.690069 4.911058 0.000000 5.826044 5.809369 2.030882 4.236806 2.455462 2.455585 3.690203 3.690187 1.498369 4.910992 4.910895 0.000000 2.548598 5.924683 6.795202 2.594523 3.345196 4.750919 2.160007 3.940543 4.447692 1.097401 4.924174 5.767848 0.000000 2.548450 6.796070 5.925906 3.344760 2.595305 4.751007 2.160087 4.447358 3.941103 1.097416 5.767325 4.924907 1.835504 0.000000 6.796546 2.548677 5.903900 3.344058 4.753254 2.597626 4.447773 2.160558 3.943987 5.766408 1.097417 4.928981 5.828222 6.526591 0.000000 5.912232 2.549322 6.776879 2.593561 4.753103 3.346826 3.940942 2.160307 4.450120 4.923107 1.097328 5.771137 4.691071 5.831166 1.835398 0.000000 5.908333 6.777268 2.549358 4.753252 2.593290 3.346956 3.940841 4.450214 2.160287 4.922946 5.771116 1.097330 5.832033 4.691714 5.839892 6.536847 0.000000 6.794242 5.904345 2.548739 4.753707 3.343883 2.597972 4.447899 3.944376 2.160576 5.766480 4.929205 1.097392 6.527392 5.828684 4.702128 5.840130 1.835368 0.000000 C6H6Br3N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.7962999999999 AuxInfo=1/0/N:10,11,12,7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:4.3,5.3,6.3,10.2,11.2,12.2/rA:18BrBrBrN2N2N2C3C3C3CCCHHHHHH/rB:;;;;;s4s5;s4s6;s5s6;s1s7;s2s8;s3s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.2540868 0.2502340 0.1483405 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= 3321 NPrTT= 15978 LenC2= 3256 LenP2D= 11436. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 135 RedAO= T EigKep= 2.71D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 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= 133 133 133 133 133 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -435.948148379701 -435.953474947899 -0.005326568198 -436.083724347106 -0.130249399207 -436.084940612944 -0.001216265838 -436.091703162136 -0.006762549192 -436.091885830370 -0.000182668235 -436.091902572006 -0.000016741635 -436.091902624080 -0.000000052075 -436.091902726340 -0.000000102260 -436.091902732642 -0.000000006302 -436.091902732771 -0.000000000129 -436.091902732788 -0.000000000017 -436.091902733 12 4.076675668787e+02 -2.172894314526e+03 7.421035831542e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=43473817. IVT= 75367 IEndB= 75367 NGot= 4160749568 MDV= 4118533412 LenX= 4118533412 LenY= 4118514746 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= 9180 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= 4160749249 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=43404085. 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= 9180 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= 6.85D-15 1.75D-09 XBig12= 2.44D+02 7.80D+00. AX will form 55 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.85D-15 1.75D-09 XBig12= 1.15D+02 1.84D+00. 54 vectors produced by pass 2 Test12= 6.85D-15 1.75D-09 XBig12= 3.31D-01 9.12D-02. 54 vectors produced by pass 3 Test12= 6.85D-15 1.75D-09 XBig12= 3.61D-04 3.65D-03. 47 vectors produced by pass 4 Test12= 6.85D-15 1.75D-09 XBig12= 7.38D-08 4.85D-05. 10 vectors produced by pass 5 Test12= 6.85D-15 1.75D-09 XBig12= 2.17D-11 6.36D-07. 3 vectors produced by pass 6 Test12= 6.85D-15 1.75D-09 XBig12= 3.33D-15 9.40D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 277 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.546 0.005 137.476 0.348 -0.050 124.176 234.856 -0.001 233.002 0.891 -0.104 245.329 (Enter /mnt/data/applications/G09/g09/l716.exe) PT482.700S Mon May 8 12:01:11 2017 -14.05272 -14.05271 -14.05264 -10.02827 -10.02825 -10.02824 -9.97619 -9.97618 -9.97617 -0.98652 -0.87439 -0.87438 -0.77133 -0.77125 -0.76749 -0.69619 -0.69609 -0.66437 -0.58765 -0.58757 -0.55058 -0.47806 -0.45149 -0.43319 -0.43309 -0.40575 -0.40557 -0.40309 -0.38870 -0.38861 -0.35638 -0.34432 -0.31459 -0.31456 -0.25931 -0.25922 -0.25903 -0.25406 -0.25404 -0.25362 -0.24790 -0.24789 -0.13866 -0.13849 -0.08598 -0.04333 -0.04322 0.01563 0.03924 0.03965 0.04128 0.04728 0.04759 0.05852 0.05927 0.05927 0.06560 0.10847 0.10940 0.10943 0.12590 0.12620 0.13978 0.15741 0.15755 0.17315 0.17512 0.19801 0.19841 0.23798 0.25695 0.25704 0.26929 0.27552 0.28213 0.28251 0.29804 0.29830 0.32778 0.33220 0.33246 0.33256 0.38318 0.38333 0.39735 0.39811 0.40381 0.43354 0.43371 0.44516 0.44523 0.46641 0.46762 0.48298 0.49635 0.49791 0.50871 0.50872 0.51475 0.52058 0.58584 0.58623 0.65071 0.65138 0.66968 0.73760 0.80731 0.80817 0.82952 0.83074 0.92470 0.92588 0.92602 0.97265 1.09641 1.09681 1.11409 1.12150 1.18489 1.18550 1.28665 1.39592 1.39613 6.02348 6.52868 6.53038 22.37844 22.39759 22.39761 22.57227 22.57248 22.57974 31.43530 31.49026 31.49026 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 N C C C C C C H H H H H H 0.029537 0.029679 0.029714 0.013262 0.013382 0.014912 0.138500 0.138247 0.138177 -0.791574 -0.791624 -0.791596 0.304799 0.304779 0.304897 0.305000 0.305020 0.304889 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br Br N N N C C C C C C 0.029537 0.029679 0.029714 0.013262 0.013382 0.014912 0.138500 0.138247 0.138177 -0.181997 -0.181728 -0.181686 0.00000 1.18748843e-02 -1.33972478e-03 1.79639561e+00 1.38546204e+02 4.83973987e-03 1.37476306e+02 3.47731384e-01 -5.00477609e-02 1.24176347e+02 -6.4451 -4.5677 -1.7096 -0.0002 0.0002 0.0003 20.2157 20.8688 37.6575 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 20.1981 20.8629 37.6444 42.9066 91.6250 92.1075 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