Gaussian 09 GINC-KIMIK2125 CBGUSER 000077595 EM64L-G09RevD.01 18-Jun-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 200.0109999999999 0 1 AuxInfo=1/0/N:4,5,6,7,8,9,10,3,11,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24BrCC3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s1s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28631.inp" -scrdir="/scratch/" chk=000077595.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 000077595 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 3 4 5 6 7 8 12 13 14 15 16 17 18 19 20 9 21 10 22 11 23 11 24 1.89 1.5377 1.5441 1.544 1.5455 1.372 1.3723 1.0964 1.0955 1.0965 1.0955 1.0964 1.0965 1.0973 1.0965 1.0964 1.395 1.0846 1.3949 1.0823 1.3949 1.087 1.3949 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 3 4 4 5 2 2 7 2 2 2 12 12 13 2 2 2 15 15 16 2 2 2 18 18 19 3 3 9 3 3 10 7 7 11 8 8 11 1 1 9 2 2 2 2 2 2 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 9 9 9 10 10 10 11 11 11 4 5 6 5 6 6 7 8 8 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 9 21 21 10 22 22 11 23 23 11 24 24 9 10 10 109.658 109.6627 113.8632 109.193 107.1745 107.1641 118.3732 118.2532 123.3736 111.0816 112.4456 111.0942 106.8469 107.6533 107.4751 112.4508 111.0854 111.0979 106.8295 107.4783 107.6539 110.7331 112.0039 112.0019 106.5133 106.523 108.7689 118.3142 122.9626 118.7232 118.3122 124.8132 116.8746 120.0007 119.0897 120.9096 120.0001 119.1265 120.8734 120.0086 119.9922 119.9992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 3 3 21 21 3 3 22 22 7 7 23 23 8 8 24 24 2 2 2 2 2 2 2 2 2 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 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 7 8 7 8 7 8 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 9 21 9 21 10 22 10 22 11 23 11 23 11 24 11 24 1 10 1 10 1 9 1 9 59.9883 -119.9949 -59.9031 120.1136 -179.9524 0.0643 177.5766 -62.7329 57.7709 -62.2455 57.4451 177.9489 53.5174 173.2079 -66.2882 62.7601 -177.5654 -57.7541 -57.415 62.2595 -177.9291 -173.1845 -53.5101 66.3013 179.9794 -61.2854 61.2332 -58.5715 60.1637 -177.3177 58.5316 177.2669 -60.2145 -179.9826 0.0064 -0.0003 179.9887 179.992 -0.0049 0.0097 -179.9873 -0.0141 179.994 179.9964 0.0045 -0.0046 -179.9986 179.9926 -0.0015 179.9802 0.019 -0.028 -179.9893 -179.9708 -0.0095 0.0232 179.9845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 144 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 24 24 24 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= 4186 NPrTT= 20556 LenC2= 4090 LenP2D= 14502. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 6.83D-04 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00258 0.00267 0.01525 0.02156 0.02156 0.02156 0.02156 0.02219 0.02298 0.02324 0.02420 0.04936 0.05243 0.05364 0.05374 0.05407 0.05510 0.05512 0.05584 0.06475 0.13837 0.15183 0.15445 0.15771 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16044 0.16174 0.16551 0.18389 0.20517 0.22003 0.24350 0.24988 0.26775 0.27771 0.28162 0.30079 0.32107 0.33839 0.34021 0.34068 0.34076 0.34080 0.34084 0.34186 0.34211 0.34520 0.35137 0.35163 0.35367 0.36235 0.42379 0.42730 0.46238 0.46505 0.50218 0.50446 RFO step: Lambda=-3.70276525D-07. 1 2 0.00054950 0.00000013 0.00000016 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 3.71841 2.92463 2.94556 2.94554 2.92942 2.68797 2.67948 2.09048 2.08747 2.08869 2.08747 2.09048 2.08869 2.08854 2.08966 2.08966 2.66614 2.07111 2.67457 2.06678 2.66426 2.06724 2.65779 2.06749 1.90780 1.90785 1.96068 1.90827 1.88930 1.88930 2.09257 2.14386 2.04676 1.92292 1.95050 1.93519 1.88145 1.88973 1.88197 1.95051 1.92291 1.93521 1.88143 1.88197 1.88973 1.91005 1.95156 1.95156 1.87754 1.87756 1.89265 2.12907 2.09536 2.05875 2.12604 2.09803 2.05911 2.07467 2.10373 2.10479 2.07730 2.10100 2.10488 2.08400 2.08666 2.11253 1.04416 -2.09740 -1.04394 2.09769 -3.14150 0.00013 -3.13001 -1.03876 1.06146 -1.04216 1.04908 -3.13388 1.01243 3.10367 -1.07929 1.03876 3.12998 -1.06148 -1.04905 1.04217 3.13389 -3.10364 -1.01242 1.07930 3.14154 -1.06314 1.06302 -1.03343 1.04507 -3.11195 1.03326 3.11177 -1.04526 -3.14155 0.00005 0.00000 -3.14158 3.14155 -0.00006 -0.00001 3.14157 0.00001 -3.14159 3.14159 -0.00001 0.00001 -3.14159 -3.14157 0.00002 3.14159 -0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 0.00003 -0.00023 0.00002 0.00003 0.00013 -0.00007 -0.00008 -0.00003 0.00003 0.00002 0.00003 -0.00003 0.00002 -0.00003 0.00002 0.00002 0.00006 -0.00001 0.00009 -0.00003 0.00005 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00014 -0.00001 0.00015 -0.00003 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00003 0.00003 -0.00001 -0.00002 -0.00002 -0.00008 0.00000 0.00008 -0.00008 0.00005 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00004 -0.00005 -0.00005 0.00001 0.00001 0.00005 0.00005 0.00007 0.00004 0.00007 0.00005 0.00004 0.00004 0.00004 0.00004 0.00007 0.00000 0.00006 0.00002 0.00005 0.00007 0.00009 0.00007 -0.00014 -0.00014 -0.00009 0.00007 0.00015 0.00015 -0.00002 -0.00002 0.00004 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00009 0.00004 0.00004 0.00004 0.00004 -0.00006 -0.00003 0.00008 -0.00006 -0.00005 0.00011 -0.00006 0.00006 -0.00005 0.00000 0.00006 -0.00003 -0.00004 0.00005 0.00003 -0.00008 -0.00003 -0.00003 0.00005 0.00005 0.00001 0.00001 0.00028 0.00023 0.00025 0.00007 0.00002 0.00004 0.00038 0.00033 0.00035 -0.00022 -0.00027 -0.00025 -0.00001 -0.00006 -0.00003 -0.00032 -0.00037 -0.00034 0.00000 0.00001 -0.00002 -0.00013 -0.00012 -0.00015 0.00012 0.00014 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 -0.00079 0.00019 0.00020 0.00040 -0.00020 -0.00027 -0.00018 -0.00001 0.00000 -0.00001 -0.00018 0.00000 -0.00014 -0.00001 -0.00001 0.00007 -0.00006 0.00014 -0.00010 0.00007 -0.00008 -0.00004 -0.00009 -0.00003 -0.00006 0.00044 -0.00026 -0.00006 -0.00005 -0.00044 -0.00014 0.00058 -0.00019 0.00018 -0.00001 0.00006 0.00000 -0.00005 0.00017 -0.00018 -0.00001 0.00007 -0.00005 0.00000 -0.00006 0.00019 0.00020 -0.00022 -0.00023 0.00010 -0.00035 -0.00013 0.00048 -0.00031 0.00011 0.00020 -0.00003 0.00012 -0.00010 -0.00006 -0.00001 0.00007 -0.00015 0.00000 0.00016 -0.00023 -0.00026 0.00014 0.00011 -0.00004 -0.00007 0.00022 0.00029 0.00034 -0.00003 0.00004 0.00009 -0.00027 -0.00020 -0.00014 -0.00032 -0.00024 -0.00036 -0.00008 0.00000 -0.00012 0.00016 0.00024 0.00012 0.00003 -0.00016 0.00024 0.00023 0.00003 0.00044 -0.00014 -0.00034 0.00007 -0.00003 -0.00003 0.00000 -0.00001 0.00003 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 -0.00075 0.00014 0.00015 0.00041 -0.00019 -0.00022 -0.00012 0.00006 0.00004 0.00006 -0.00012 0.00004 -0.00010 0.00003 0.00003 0.00015 -0.00006 0.00020 -0.00008 0.00012 -0.00001 0.00005 -0.00002 -0.00017 -0.00020 0.00035 -0.00019 0.00010 0.00010 -0.00046 -0.00016 0.00063 -0.00020 0.00016 0.00002 0.00004 0.00001 -0.00004 0.00015 -0.00019 0.00002 0.00004 -0.00004 0.00001 -0.00015 0.00023 0.00023 -0.00018 -0.00019 0.00003 -0.00038 -0.00005 0.00043 -0.00036 0.00022 0.00013 0.00003 0.00007 -0.00010 0.00000 -0.00004 0.00003 -0.00010 0.00003 0.00008 -0.00026 -0.00029 0.00019 0.00017 -0.00003 -0.00006 0.00050 0.00052 0.00059 0.00004 0.00006 0.00013 0.00011 0.00013 0.00021 -0.00054 -0.00051 -0.00060 -0.00009 -0.00006 -0.00016 -0.00016 -0.00013 -0.00023 0.00003 -0.00015 0.00022 0.00010 -0.00008 0.00029 -0.00001 -0.00020 0.00018 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.71861 2.92388 2.94570 2.94569 2.92983 2.68777 2.67926 2.09035 2.08752 2.08873 2.08753 2.09035 2.08873 2.08844 2.08969 2.08969 2.66629 2.07105 2.67478 2.06670 2.66438 2.06723 2.65784 2.06747 1.90763 1.90766 1.96104 1.90808 1.88940 1.88941 2.09211 2.14370 2.04738 1.92272 1.95066 1.93521 1.88149 1.88975 1.88193 1.95066 1.92272 1.93523 1.88148 1.88193 1.88975 1.90990 1.95179 1.95179 1.87735 1.87737 1.89268 2.12869 2.09532 2.05918 2.12569 2.09825 2.05925 2.07470 2.10379 2.10469 2.07731 2.10096 2.10492 2.08389 2.08668 2.11261 1.04389 -2.09768 -1.04375 2.09786 -3.14154 0.00007 -3.12951 -1.03824 1.06206 -1.04212 1.04914 -3.13375 1.01254 3.10381 -1.07908 1.03822 3.12947 -1.06209 -1.04915 1.04210 3.13373 -3.10380 -1.01255 1.07907 3.14157 -1.06329 1.06324 -1.03333 1.04499 -3.11166 1.03325 3.11157 -1.04508 -3.14158 0.00002 0.00000 -3.14158 3.14157 -0.00003 -0.00001 3.14158 0.00001 -3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00001 3.14159 -0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000234 0.000039 0.002163 0.000550 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.902634e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 3 4 5 6 7 8 12 13 14 15 16 17 18 19 20 9 21 10 22 11 23 11 24 1.9677 1.5476 1.5587 1.5587 1.5502 1.4224 1.4179 1.1062 1.1046 1.1053 1.1046 1.1062 1.1053 1.1052 1.1058 1.1058 1.4109 1.096 1.4153 1.0937 1.4099 1.0939 1.4064 1.0941 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 3 4 4 5 2 2 7 2 2 2 12 12 13 2 2 2 15 15 16 2 2 2 18 18 19 3 3 9 3 3 10 7 7 11 8 8 11 1 1 9 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 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0.0|-DE/DX = 0.0|-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 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 3 3 21 21 3 3 22 22 7 7 23 23 8 8 24 2 2 2 2 2 2 2 2 2 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 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 7 8 7 8 7 8 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 9 21 9 21 10 22 10 22 11 23 11 23 11 24 11 24 1 10 1 10 1 9 1 59.8258 -120.1719 -59.8134 120.1888 -179.9949 0.0074 -179.3361 -59.5166 60.8173 -59.7116 60.1079 -179.5582 58.0079 177.8274 -61.8387 59.5165 179.3346 -60.8186 -60.1063 59.7119 179.5587 -177.8256 -58.0075 61.8393 179.997 -60.9136 60.9066 -59.2114 59.8781 -178.3018 59.2016 178.2911 -59.8888 -179.9977 0.0029 0.0001 -179.9992 179.9973 -0.0037 -0.0005 179.9985 0.0003 -179.9998 179.9996 -0.0004 0.0004 -179.9998 -179.9986 0.0012 179.9997 -0.0004 -0.0002 179.9997 180.0 0.0001 0.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.0109999999999 AuxInfo=1/0/N:4,5,6,7,8,9,10,3,11,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24BrCC3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s1s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.170904 0.000000 4.633204 1.537700 0.000000 6.846806 1.544073 2.519157 0.000000 6.847452 1.544043 2.519206 2.517101 0.000000 6.940488 1.545481 2.583771 2.486356 2.486165 0.000000 4.161719 2.500397 1.371986 3.025723 3.025055 3.845901 0.000000 4.161455 2.499123 1.372323 3.558031 3.558959 2.819974 2.416002 0.000000 2.855670 3.782032 2.375699 4.319394 4.319179 4.958132 1.395001 2.789761 0.000000 2.855434 3.781139 2.375877 4.707627 4.708454 4.212346 2.789828 1.394901 2.416002 0.000000 1.890002 4.280902 2.743202 5.016057 5.016361 5.104832 2.416124 2.416023 1.394889 1.394880 0.000000 7.925599 2.191835 3.483435 1.096403 2.786888 2.676864 4.053203 4.451223 5.383877 5.689541 6.079271 0.000000 6.762152 2.208145 2.815529 1.095483 2.768249 3.467635 2.793616 4.050311 4.059961 5.008403 5.012337 1.760219 0.000000 6.677534 2.192101 2.755981 1.096544 3.484162 2.783586 3.323592 3.503245 4.413986 4.550845 4.931119 1.770223 1.767467 0.000000 6.763288 2.208194 2.815896 2.768090 1.095499 3.467517 2.793248 4.051492 4.060150 5.009613 5.013095 3.129373 2.567501 3.778890 0.000000 7.926170 2.191849 3.483485 2.787049 1.096392 2.676622 4.052746 4.451951 5.383738 5.690212 6.079528 2.608201 3.129888 3.803519 1.760025 0.000000 6.678477 2.192113 2.755965 3.484183 1.096535 2.783523 3.322319 3.504851 4.413381 4.552232 4.931470 3.803470 3.778905 4.345102 1.767508 1.770214 0.000000 8.006091 2.189324 3.528450 2.713309 2.712752 1.097253 4.674296 3.910837 5.890509 5.304996 6.151808 2.438997 3.705012 3.133768 3.704470 2.438306 3.133219 0.000000 6.868205 2.204676 2.878434 2.745245 3.467512 1.096479 4.173805 2.794443 5.140810 4.100743 5.111341 3.004347 3.791684 2.592137 4.353687 3.698006 3.803514 1.757889 0.000000 6.867902 2.204605 2.877981 3.467613 2.745385 1.096419 4.173025 2.794553 5.140103 4.100639 5.110837 3.698372 4.353701 3.803309 3.791868 3.004634 2.592426 1.757951 1.782701 0.000000 4.994616 2.729027 2.162850 2.902776 2.901370 4.245716 1.084584 3.407252 2.139294 3.874218 3.390163 3.821660 2.318767 3.407615 2.317244 3.820664 3.405289 4.881615 4.694719 4.693824 0.000000 4.971708 2.757763 2.179593 3.861733 3.863166 2.443618 3.416629 1.082326 3.870927 2.117098 3.374679 4.576813 4.580781 3.740192 4.582303 4.577992 3.742829 3.514974 2.234898 2.235886 4.332681 0.000000 2.982786 4.644402 3.358924 5.009265 5.008795 5.932568 2.145236 3.876659 1.086997 3.407117 2.164490 6.051973 4.539093 5.139142 4.538966 6.051631 5.138069 6.808581 6.150848 6.150036 2.444704 4.957924 0.000000 2.981755 4.643548 3.359472 5.599758 5.600911 4.794160 3.876820 2.145613 3.406962 1.087083 2.164174 6.532859 5.997541 5.348485 5.999056 6.533823 5.350518 5.886785 4.546267 4.546458 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1.16020 1.16573 1.18434 1.25275 1.26895 1.30540 1.32650 1.44234 1.49958 7.87829 22.31428 22.52594 22.57071 22.59077 22.63643 22.63834 22.66588 22.71599 22.72404 22.81554 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -9.95171 -9.91761 -9.91272 -9.91121 -9.90923 -9.90619 -9.90408 -9.88255 -9.88077 -9.88076 -0.81295 -0.77075 -0.73438 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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 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 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 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21174 0.79111 0.94399 1.37619 1.35770 0.16047 0.53129 0.55000 0.00932 0.03029 0.02087 1.17435 0.81396 0.72665 0.49815 0.85677 0.86379 0.85817 0.04923 0.00215 0.00416 1.17434 0.81385 0.75776 0.36399 0.91713 0.93795 0.76455 -0.14621 -0.31405 0.20015 1.17425 0.81424 0.72686 0.69239 0.91710 0.91123 0.88570 0.21506 0.21283 0.16579 1.17425 0.81424 0.72685 0.69240 0.91708 0.91115 0.88582 0.21508 0.21264 0.16600 1.17424 0.81421 0.72476 0.71352 0.91360 0.88077 0.92196 0.24994 0.15195 0.22639 1.17430 0.81399 0.75238 0.51568 0.92939 0.95135 0.77633 0.08717 0.17110 0.23385 1.17431 0.81396 0.75146 0.54454 0.92762 0.95554 0.77209 0.02802 0.19440 0.24720 1.17435 0.81401 0.75355 0.52158 0.93224 0.93288 0.76760 -0.00748 0.10229 0.22323 1.17436 0.81399 0.75387 0.51696 0.93414 0.93180 0.76604 0.00164 0.08617 0.22135 1.17442 0.81400 0.74537 0.66216 0.78408 0.95813 0.83533 -0.07124 0.08090 0.27830 0.51487 0.27106 0.51721 0.26701 0.51422 0.25899 0.51721 0.26706 0.51488 0.27104 0.51422 0.25897 0.51478 0.25942 0.51551 0.26501 0.51552 0.26491 0.52042 0.22736 0.52142 0.21003 0.51773 0.23546 0.51793 0.23491 -2.5031 0.0160 0.0006 2.5031 -80.5812 -70.3114 -79.5953 -0.1069 0.0011 0.0000 -3.7519 6.5179 -2.7660 -0.1069 0.0011 0.0000 -110.0288 -1.4602 -0.0194 -22.2279 0.4030 0.0018 -32.3821 1.8461 0.0008 -0.0004 -3046.8625 -472.1489 -269.6439 -2.6036 0.0112 3.1538 0.0008 -0.0273 0.0030 -595.3547 -578.2933 -136.7574 0.0014 -0.0210 -3.8977 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.0109999999999 AuxInfo=1/0/N:4,5,6,7,8,9,10,3,11,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24BrCC3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s1s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.360119 0.000000 4.812893 1.547647 0.000000 7.017420 1.558723 2.533807 0.000000 7.017544 1.558715 2.533847 2.543249 0.000000 7.121630 1.550185 2.573331 2.519127 2.519123 0.000000 4.248179 2.571553 1.422410 3.089516 3.089463 3.900180 0.000000 4.252565 2.604882 1.417922 3.655761 3.655920 2.915755 2.425279 0.000000 2.929784 3.885055 2.477880 4.404885 4.404895 5.049877 1.410863 2.820170 0.000000 2.929196 3.909539 2.475771 4.825449 4.825619 4.329040 2.816422 1.415324 2.451664 0.000000 1.967700 4.392487 2.845194 5.112598 5.112705 5.204733 2.428794 2.431578 1.409866 1.406440 0.000000 8.106706 2.200627 3.500978 1.106234 2.781107 2.740392 4.111403 4.576764 5.466120 5.830652 6.185795 0.000000 6.851714 2.219506 2.795614 1.104640 2.807713 3.501257 2.803297 4.086925 4.074980 5.056047 5.035067 1.786357 0.000000 6.887502 2.208905 2.793213 1.105286 3.515974 2.782621 3.419497 3.606006 4.542071 4.687524 5.063100 1.792258 1.785927 0.000000 6.851877 2.219511 2.795677 2.807711 1.104642 3.501261 2.803265 4.087099 4.075021 5.056246 5.035212 3.146107 2.619884 3.829579 0.000000 8.106812 2.200614 3.501002 2.781100 1.106233 2.740377 4.111361 4.576885 5.466127 5.830788 6.185881 2.560027 3.146117 3.798166 1.786344 0.000000 6.887726 2.208909 2.793287 3.515982 1.105286 2.782635 3.419417 3.606301 4.542091 4.687838 5.063294 3.798181 3.829579 4.380399 1.785929 1.792257 0.000000 8.191618 2.182860 3.521421 2.736312 2.736228 1.105210 4.734650 4.013788 5.984441 5.428682 6.256033 2.491458 3.750835 3.114957 3.750769 2.491353 3.114846 0.000000 7.034005 2.213590 2.858951 2.778269 3.504585 1.105802 4.211342 2.868031 5.217532 4.198670 5.195147 3.092644 3.812668 2.583997 4.386043 3.762688 3.812730 1.783914 0.000000 7.033950 2.213583 2.858888 3.504590 2.778348 1.105803 4.211245 2.868022 5.217439 4.198651 5.195087 3.762750 4.386037 3.812672 3.812739 3.092763 2.584101 1.783926 1.794215 0.000000 5.083857 2.770723 2.187690 2.939497 2.939302 4.283601 1.095985 3.427694 2.154434 3.912125 3.411757 3.840504 2.315530 3.483220 2.315296 3.840354 3.482935 4.923117 4.721209 4.721090 0.000000 5.085617 2.829743 2.183392 3.939187 3.939375 2.518693 3.427236 1.093695 3.913541 2.156782 3.411314 4.694603 4.609333 3.808643 4.609523 4.694753 3.808998 3.600999 2.293377 2.293424 4.349542 0.000000 3.032783 4.752097 3.466399 5.099654 5.099619 6.030126 2.180712 3.914105 1.093938 3.443018 2.180462 6.131745 4.563736 5.277635 4.563724 6.131716 5.277577 6.907772 6.233928 6.233821 2.480605 5.007467 0.000000 3.033356 4.786815 3.463264 5.734327 5.734536 4.935929 3.910487 2.183178 3.443712 1.094069 2.177538 6.700007 6.058664 5.497871 6.058899 6.700182 5.498261 6.037897 4.673225 4.673234 5.006186 2.481797 4.348034 0.000000 2.4928967 0.2987239 0.2837935 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= 137 137 137 137 137 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4186 NPrTT= 20556 LenC2= 4081 LenP2D= 14423. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 7.65D-04 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 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= 136 136 136 136 137 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -401.420648965526 -401.497211252227 -0.076562286701 -401.674127531523 -0.176916279296 -401.673597614050 0.000529917473 -401.682977543386 -0.009379929336 -401.683286653880 -0.000309110494 -401.683297191100 -0.000010537220 -401.683298115521 -0.000000924421 -401.683298151854 -0.000000036333 -401.683298176929 -0.000000025075 -401.683298178260 -0.000000001331 -401.683298178286 -0.000000000025 -401.683298178288 -0.000000000002 -401.683298178 13 3.912990461697e+02 -2.070939040378e+03 7.056372199925e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=46075121. IVT= 76823 IEndB= 76823 NGot= 4160749568 MDV= 4115988415 LenX= 4115988415 LenY= 4115969205 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.84790402e-01 6.30210616e-03 2.33522989e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028078990 -0.000112377 -0.000004631 -0.011953912 -0.000645898 -0.000014618 -0.067836517 0.009169509 0.000011583 -0.000165635 -0.002119157 0.003418267 -0.000176324 -0.002169887 -0.003421935 0.001505014 0.000573992 0.000048548 0.022111887 -0.017058828 0.000010115 0.026041986 0.016624860 -0.000008081 0.007237275 -0.017251407 -0.000027036 0.011293087 0.013701228 -0.000005279 -0.012143706 0.001660494 0.000036340 -0.006539417 0.000845595 -0.000967821 0.002933627 -0.005956676 -0.000404073 0.002341262 0.002914663 0.004846327 0.002946626 -0.005947047 0.000410769 -0.006547145 0.000866688 0.000972132 0.002343313 0.002905600 -0.004856025 -0.004941475 -0.003454047 -0.000002445 0.002652456 0.003632422 0.004624402 0.002659143 0.003642576 -0.004660135 -0.004667572 -0.004024302 -0.000003250 -0.007306667 0.002212693 -0.000004336 0.005052954 -0.003643871 0.000002370 0.005080751 0.003633176 -0.000001188 0.067836517 0.011023584 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -401.695056785357 -401.695094632953 -0.000037847596 -401.695093835642 0.000000797311 -401.695094819450 -0.000000983809 -401.695094840684 -0.000000021234 -401.695094841728 -0.000000001043 -401.695094841941 -0.000000000213 -401.695094841964 -0.000000000023 -401.695094841966 -0.000000000002 -401.695094842 9 3.906212605696e+02 -2.051037225253e+03 6.960654300149e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=46075121. IVT= 76823 IEndB= 76823 NGot= 4160749568 MDV= 4115988415 LenX= 4115988415 LenY= 4115969205 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.960135 -9.927010 -9.920893 -9.919506 -9.919029 -9.914116 -9.913455 -9.888449 -9.887755 -9.887745 -0.799685 -0.759848 -0.729415 -0.687654 -0.659498 -0.622314 -0.619705 -0.555999 -0.551927 -0.501114 -0.453918 -0.423603 -0.411058 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-0.00042 -1.11420 -3.14828 0.41555 2.34526 -0.74673 -0.06441 -0.08659 0.11132 -0.06702 0.04533 -0.00010 0.00778 -0.01112 -0.08274 0.10298 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 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 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 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 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21376 0.78237 0.93284 1.37153 1.35602 0.17850 0.54478 0.56127 0.00934 0.03046 0.02245 1.17439 0.81397 0.72562 0.51453 0.84355 0.86345 0.85504 0.05773 0.00682 0.00918 1.17444 0.81391 0.75537 0.42610 0.90496 0.91134 0.74956 -0.15382 -0.28935 0.20619 1.17428 0.81427 0.72584 0.70007 0.91192 0.90596 0.87831 0.20997 0.21199 0.16321 1.17428 0.81427 0.72583 0.70007 0.91191 0.90589 0.87839 0.20996 0.21187 0.16334 1.17426 0.81424 0.72346 0.71654 0.91039 0.87483 0.91847 0.24062 0.14632 0.22643 1.17438 0.81402 0.75263 0.54306 0.91579 0.93533 0.76391 0.08167 0.16082 0.24737 1.17438 0.81400 0.75106 0.57392 0.91293 0.93971 0.76193 0.03553 0.18624 0.25792 1.17439 0.81405 0.75366 0.53376 0.92008 0.92743 0.76850 -0.00478 0.10099 0.22948 1.17439 0.81405 0.75384 0.52936 0.92022 0.92682 0.76839 0.00215 0.07989 0.22806 1.17454 0.81400 0.74854 0.66930 0.74849 0.94966 0.82388 -0.01985 0.03891 0.27045 0.51077 0.27930 0.51316 0.27197 0.51048 0.26520 0.51316 0.27198 0.51077 0.27930 0.51048 0.26520 0.51113 0.26993 0.51140 0.27146 0.51140 0.27145 0.51670 0.24939 0.51760 0.22884 0.51303 0.23990 0.51289 0.24033 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br C C C C C C C C C C H H H H H H H H H H H H H -0.003309 0.135703 0.501302 -0.695821 -0.695828 -0.745561 -0.388961 -0.407643 -0.217570 -0.197159 -0.217920 0.209923 0.214870 0.224318 0.214861 0.209924 0.224320 0.218942 0.217143 0.217146 0.233919 0.253556 0.247072 0.246773 0.00000 -1.12921239e+00 7.76129723e-03 5.54965940e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8702 0.0197 0.0001 2.8702 -81.2886 -70.5045 -80.0942 0.0454 0.0000 -0.0045 -3.9928 6.7913 -2.7985 0.0454 0.0000 -0.0045 -122.9271 -0.4653 -0.0059 -23.5319 0.5404 0.0000 -35.5342 2.1829 0.0014 -0.0056 -3228.3648 -482.7623 -273.5861 5.6814 0.0631 8.3423 0.0296 0.0798 0.0684 -623.8554 -609.8977 -139.2813 0.0062 0.0159 -2.4431 0 -401.6950948 4.799E-9 5.107E-5 -2.9685415,5.0491373,-2.0805958,0.0337801,-0.0000361,-0.0033457 C01 [X(C10H13Br1)] -1.1292124 0.0077613 0.0000555 @ 0.000033614 -0.000007233 -0.000000012 0.000216563 0.000014798 0.000002140 0.000054584 -0.000016568 -0.000000016 -0.000023807 -0.000039909 0.000009409 -0.000023597 -0.000041751 -0.000011561 -0.000037172 0.000070678 0.000000618 -0.000188234 -0.000081537 -0.000000199 -0.000239194 0.000042813 -0.000001092 0.000038472 -0.000008018 -0.000000176 0.000093428 -0.000010138 -0.000000178 -0.000025478 0.000036311 0.000000231 0.000033964 0.000010224 -0.000020924 0.000014740 -0.000029991 0.000010048 0.000007086 0.000007997 0.000014805 0.000015826 -0.000029803 -0.000009508 0.000033852 0.000010500 0.000020562 0.000007277 0.000008003 -0.000014794 0.000027480 0.000000015 -0.000000440 -0.000018913 0.000021901 0.000011054 -0.000020099 0.000021969 -0.000011130 -0.000026371 0.000029942 0.000000584 0.000017988 -0.000018289 0.000000706 0.000013758 0.000002159 -0.000000041 -0.000005764 0.000005926 -0.000000085 200.0109999999999 AuxInfo=1/0/N:4,5,6,7,8,9,10,3,11,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24BrCC3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s1s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000077595 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H13Br)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.0109999999999 0 1 AuxInfo=1/0/N:4,5,6,7,8,9,10,3,11,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24BrCC3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s1s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-793.inp" -scrdir="/scratch/" chk=000077595-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 000077595 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000246 0.000051 0.002398 0.000754 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.036169e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 562.6554663586 137 311 137 40 40 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.0109999999999 AuxInfo=1/0/N:4,5,6,7,8,9,10,3,11,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24BrCC3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s1s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.360119 0.000000 4.812893 1.547647 0.000000 7.017420 1.558723 2.533807 0.000000 7.017544 1.558715 2.533847 2.543248 0.000000 7.121629 1.550184 2.573330 2.519127 2.519123 0.000000 4.248179 2.571553 1.422410 3.089516 3.089462 3.900179 0.000000 4.252565 2.604881 1.417922 3.655761 3.655920 2.915754 2.425278 0.000000 2.929785 3.885054 2.477880 4.404885 4.404894 5.049876 1.410862 2.820169 0.000000 2.929196 3.909539 2.475771 4.825449 4.825619 4.329040 2.816422 1.415325 2.451664 0.000000 1.967700 4.392486 2.845193 5.112597 5.112704 5.204732 2.428794 2.431577 1.409866 1.406439 0.000000 8.106706 2.200628 3.500978 1.106234 2.781107 2.740392 4.111404 4.576763 5.466120 5.830652 6.185795 0.000000 6.851714 2.219506 2.795614 1.104640 2.807712 3.501257 2.803297 4.086924 4.074980 5.056048 5.035067 1.786357 0.000000 6.887502 2.208905 2.793213 1.105286 3.515973 2.782620 3.419497 3.606005 4.542070 4.687524 5.063100 1.792258 1.785927 0.000000 6.851878 2.219512 2.795678 2.807712 1.104642 3.501261 2.803265 4.087099 4.075022 5.056246 5.035212 3.146107 2.619883 3.829579 0.000000 8.106812 2.200614 3.501002 2.781100 1.106234 2.740377 4.111362 4.576885 5.466127 5.830789 6.185881 2.560026 3.146116 3.798166 1.786344 0.000000 6.887727 2.208910 2.793287 3.515982 1.105286 2.782635 3.419418 3.606301 4.542091 4.687839 5.063294 3.798182 3.829579 4.380399 1.785929 1.792257 0.000000 8.191618 2.182859 3.521420 2.736312 2.736228 1.105210 4.734649 4.013787 5.984440 5.428682 6.256033 2.491457 3.750835 3.114956 3.750769 2.491352 3.114846 0.000000 7.034005 2.213590 2.858952 2.778269 3.504586 1.105802 4.211343 2.868031 5.217531 4.198671 5.195146 3.092645 3.812669 2.583997 4.386043 3.762688 3.812730 1.783914 0.000000 7.033949 2.213583 2.858888 3.504589 2.778348 1.105803 4.211244 2.868021 5.217438 4.198650 5.195086 3.762750 4.386037 3.812671 3.812739 3.092762 2.584101 1.783927 1.794215 0.000000 5.083857 2.770723 2.187690 2.939497 2.939302 4.283600 1.095984 3.427693 2.154433 3.912125 3.411757 3.840504 2.315530 3.483220 2.315297 3.840354 3.482935 4.923117 4.721209 4.721090 0.000000 5.085617 2.829743 2.183393 3.939187 3.939375 2.518693 3.427237 1.093695 3.913540 2.156782 3.411313 4.694603 4.609333 3.808643 4.609524 4.694754 3.808999 3.600999 2.293377 2.293425 4.349542 0.000000 3.032783 4.752097 3.466399 5.099654 5.099619 6.030125 2.180712 3.914105 1.093939 3.443018 2.180463 6.131745 4.563736 5.277635 4.563724 6.131716 5.277577 6.907772 6.233929 6.233820 2.480605 5.007467 0.000000 3.033356 4.786815 3.463265 5.734327 5.734536 4.935928 3.910487 2.183178 3.443711 1.094069 2.177538 6.700008 6.058664 5.497870 6.058899 6.700182 5.498262 6.037897 4.673225 4.673234 5.006186 2.481797 4.348034 0.000000 C10H13Br C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.0109999999999 AuxInfo=1/0/N:4,5,6,7,8,9,10,3,11,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24BrCC3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s1s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.4928972 0.2987239 0.2837935 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= 4186 NPrTT= 20556 LenC2= 4081 LenP2D= 14423. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 7.65D-04 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 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= 136 136 136 136 137 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -401.456176038600 -401.526028839387 -0.069852800787 -401.688767245132 -0.162738405745 -401.685180315073 0.003586930059 -401.694740910948 -0.009560595875 -401.695083078952 -0.000342168004 -401.695093777944 -0.000010698992 -401.695095351096 -0.000001573152 -401.695095406925 -0.000000055829 -401.695095414582 -0.000000007657 -401.695095418503 -0.000000003922 -401.695095418523 -0.000000000020 -401.695095418528 -0.000000000005 -401.695095419 13 3.906212563170e+02 -2.051037273178e+03 6.960654550839e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=46075349. IVT= 77051 IEndB= 77051 NGot= 4160749568 MDV= 4115988187 LenX= 4115988187 LenY= 4115968977 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 4160749187 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=46005511. 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 73 vectors produced by pass 0 Test12= 5.17D-15 1.33D-09 XBig12= 2.83D+02 1.00D+01. AX will form 73 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.17D-15 1.33D-09 XBig12= 5.69D+01 2.02D+00. 72 vectors produced by pass 2 Test12= 5.17D-15 1.33D-09 XBig12= 6.92D-01 1.88D-01. 72 vectors produced by pass 3 Test12= 5.17D-15 1.33D-09 XBig12= 8.22D-04 4.26D-03. 38 vectors produced by pass 4 Test12= 5.17D-15 1.33D-09 XBig12= 6.59D-08 3.58D-05. 5 vectors produced by pass 5 Test12= 5.17D-15 1.33D-09 XBig12= 5.63D-12 2.34D-07. 1 vectors produced by pass 6 Test12= 5.17D-15 1.33D-09 XBig12= 1.01D-15 5.09D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 333 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.412 0.476 109.959 -0.001 -0.001 71.262 296.895 1.543 216.274 0.001 0.000 107.498 (Enter /mnt/data/applications/G09/g09/l716.exe) PT641S 2017-06-18T00:07:46.000+02:00 -9.96014 -9.92701 -9.92089 -9.91951 -9.91903 -9.91412 -9.91345 -9.88845 -9.88775 -9.88775 -0.79968 -0.75985 -0.72942 -0.68765 -0.65950 -0.62231 -0.61970 -0.55600 -0.55193 -0.50111 -0.45392 -0.42360 -0.41106 -0.40247 -0.39510 -0.38761 -0.37745 -0.35511 -0.33874 -0.33515 -0.33350 -0.32320 -0.32230 -0.29713 -0.28985 -0.28312 -0.26788 -0.25156 -0.23630 -0.21242 -0.04847 -0.04411 -0.04383 0.04568 0.05329 0.05834 0.07490 0.08662 0.09437 0.10982 0.11553 0.11685 0.12859 0.14171 0.15124 0.15738 0.16063 0.16838 0.17178 0.17443 0.20247 0.20642 0.20654 0.20817 0.23132 0.23216 0.25827 0.26840 0.27578 0.28179 0.29066 0.30220 0.31150 0.32508 0.33858 0.34674 0.35152 0.35821 0.36717 0.38562 0.38626 0.39300 0.40401 0.40924 0.41241 0.42615 0.43268 0.43597 0.45004 0.46081 0.46096 0.49278 0.49735 0.51299 0.53559 0.55482 0.60360 0.60764 0.64906 0.65763 0.71037 0.74027 0.75153 0.80595 0.87187 0.90808 0.94482 0.94745 0.95474 0.98525 1.00872 1.03701 1.05341 1.08201 1.08346 1.13465 1.13520 1.14585 1.15752 1.18057 1.24389 1.25264 1.29296 1.31425 1.42920 1.48105 7.48654 22.30748 22.51561 22.56260 22.58010 22.62497 22.62640 22.65424 22.69704 22.70758 22.77693 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br C C C C C C C C C C H H H H H H H H H H H H H -0.003308 0.135705 0.501296 -0.695824 -0.695831 -0.745567 -0.388965 -0.407633 -0.217579 -0.197152 -0.217919 0.209923 0.214871 0.224319 0.214862 0.209924 0.224321 0.218946 0.217144 0.217147 0.233919 0.253556 0.247073 0.246771 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br C C C C C C C C C C -0.003308 0.135705 0.501296 -0.046711 -0.046724 -0.092330 -0.155046 -0.154076 0.029494 0.049619 -0.217919 0.00000 -1.12923043e+00 3.20689980e-03 4.29540581e-06 1.83411602e+02 4.75510690e-01 1.09958640e+02 -5.28498397e-04 -5.85948699e-04 7.12617941e+01 -15.4155 -8.0459 -0.0003 -0.0002 0.0003 2.0130 42.8230 66.8344 148.2094 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.8021 66.8068 148.2088 179.8084 214.3417 216.7306 243.2418 273.4689 317.2121 325.1043 338.2955 387.4931 400.5829 407.3341 453.3516 539.2306 549.9929 624.9572 710.8377 722.3202 829.3542 832.3017 832.4293 918.7935 930.2094 940.1231 954.1019 968.8089 992.1065 1017.4280 1024.9776 1064.0187 1107.9163 1115.4547 1195.4866 1206.4906 1216.5822 1270.9527 1298.2987 1357.6668 1373.2187 1375.7321 1389.1550 1404.3740 1458.5998 1463.9107 1464.1408 1474.6712 1481.6968 1486.2512 1497.9665 1575.3008 1592.9769 2972.9026 2972.9488 2978.6600 3068.2593 3069.4407 3069.8967 3077.9468 3078.2919 3080.5779 3130.7474 3150.7206 3164.4593 3171.3846 3.2365 4.5361 4.5981 1.6360 1.6200 6.0949 1.1097 2.9361 1.0542 2.6155 2.6237 3.4382 2.9688 2.8733 2.9236 2.7186 3.2711 7.1479 5.6865 3.2860 1.2894 2.5975 1.5230 1.7330 1.6517 1.2053 1.3314 1.3741 4.8723 1.4226 1.3845 3.1004 2.1147 1.4405 1.1177 3.0292 2.6494 3.0854 1.2662 5.0062 1.4267 1.1853 2.5490 1.2026 1.0508 1.3015 1.0482 1.3063 1.2304 1.0511 1.0779 7.2723 6.0819 1.0347 1.0349 1.0360 1.1002 1.1000 1.1007 1.0996 1.0984 1.0995 1.0885 1.0876 1.0954 1.0965 0.0035 0.0119 0.0595 0.0312 0.0439 0.1687 0.0387 0.1294 0.0625 0.1629 0.1769 0.3042 0.2807 0.2809 0.3540 0.4657 0.5830 1.6449 1.6929 1.0101 0.5225 1.0602 0.6218 0.8619 0.8421 0.6277 0.7141 0.7599 2.8255 0.8676 0.8570 2.0680 1.5294 1.0560 0.9412 2.5979 2.3103 2.9364 1.2574 5.4368 1.5851 1.3217 2.8981 1.3975 1.3172 1.6433 1.3240 1.6737 1.5916 1.3679 1.4250 10.6328 9.0931 5.3881 5.3892 5.4154 6.1026 6.1061 6.1119 6.1380 6.1322 6.1478 6.2858 6.3614 6.4629 6.4974 0.0180 0.0399 0.0030 0.0662 0.0740 1.2833 0.0179 0.2980 0.0468 0.1707 0.0208 4.1080 2.6395 0.2455 0.1905 28.4069 8.0533 0.2680 19.6531 2.9258 6.3067 0.6877 49.7217 3.1048 2.2028 0.0580 0.0347 0.0080 58.6681 4.7472 0.2194 12.8418 34.8267 7.4854 0.0215 6.4754 1.7313 29.6316 0.0244 0.9558 14.7376 18.8378 18.8249 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