Gaussian 09 GINC-KIMIK2124 CBGUSER 000052308 EM64L-G09RevD.01 18-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 377.9519999999998 0 1 AuxInfo=1/0/N:18,14,12,7,15,8,16,10,11,9,19,13,17,2,1,6,3,4,5/E:(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:26BrBrOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4s5;;s7;s7;s8;s9s10;s8;s1s9;s10;s11;s6s12;s3s13;s14s16;s2s15s17;s7;s7;s12;s14;s15;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29157.inp" -scrdir="/scratch/" chk=000052308.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 000052308 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 79 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R25 R26 R27 R28 1 2 3 3 4 5 6 7 7 7 7 8 8 9 9 10 10 11 12 12 13 14 14 15 15 16 17 18 13 19 17 26 6 6 16 8 9 20 21 10 12 11 13 11 14 15 16 22 17 18 23 19 24 18 19 25 1.8938 1.8992 1.3675 0.9728 1.2545 1.2544 1.4207 1.5144 1.5143 1.0939 1.094 1.413 1.3839 1.4131 1.3838 1.4471 1.3848 1.3848 1.396 1.0852 1.3961 1.3983 1.0849 1.3981 1.0859 1.4054 1.4056 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 A46 17 4 4 5 8 8 8 9 9 20 7 7 10 7 7 11 8 8 11 9 9 10 8 8 16 1 1 9 10 10 18 11 11 19 6 6 12 3 3 13 14 14 16 2 2 15 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 26 5 16 16 9 20 21 20 21 21 10 12 12 11 13 13 11 14 14 10 15 15 16 22 22 9 17 17 18 23 23 19 24 24 12 18 18 13 19 19 16 25 25 15 17 17 108.4728 122.0848 118.9486 118.9666 101.7597 110.3482 110.3492 111.0532 111.0553 111.8464 110.4922 128.0098 121.498 110.4931 128.0102 121.4967 108.628 120.527 130.8451 108.627 120.53 130.843 117.9551 119.3031 122.7418 120.7984 121.2403 117.9613 118.2628 121.6194 120.1178 118.2616 120.5992 121.1392 119.6603 119.5283 120.8115 119.6923 119.5061 120.8016 120.9457 117.4883 121.566 118.1505 120.9004 120.949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 26 26 4 4 5 5 9 9 20 20 21 21 8 8 20 20 21 21 7 7 12 12 7 7 10 10 7 7 13 13 7 7 11 11 8 8 14 14 8 8 11 11 9 9 10 10 8 8 22 22 1 1 9 9 10 10 23 23 11 11 24 24 6 6 12 12 3 3 13 13 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 16 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 13 19 12 18 12 18 10 12 10 12 10 12 11 13 11 13 11 13 11 14 11 14 16 22 16 22 10 15 10 15 1 17 1 17 9 15 9 15 18 23 18 23 19 24 19 24 6 18 6 18 3 19 3 19 16 25 16 25 2 17 2 17 14 25 14 25 2 15 2 15 0.0464 179.9845 -179.9546 -0.001 0.0252 179.9788 0.0048 -179.9934 117.9459 -62.0523 -117.9392 62.0626 -0.0021 179.9873 -117.4355 62.5539 117.4334 -62.5772 -0.0058 -179.979 179.9925 0.0193 179.9793 -0.0172 -0.0186 179.9849 -0.0012 179.9855 -179.9914 -0.0048 0.0655 -179.9792 -179.9461 0.0092 0.0043 -179.9805 179.9738 -0.0109 -0.0095 179.991 -179.976 0.0245 -0.0046 179.9924 179.9787 -0.0243 179.9621 0.0091 -0.0415 -179.9945 -0.1122 179.9506 179.9327 -0.0045 0.0002 -179.9934 179.9997 0.0062 179.9188 0.0092 -0.0782 -179.9877 -179.9531 0.0402 0.0 179.9932 0.1509 -179.9421 -179.9118 -0.0048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 156 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 26 26 26 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= 8001 NPrTT= 40860 LenC2= 7153 LenP2D= 24026. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 206 RedAO= T EigKep= 1.80D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00896 0.01363 0.01418 0.01537 0.01756 0.01855 0.01898 0.01980 0.02059 0.02063 0.02091 0.02091 0.02102 0.02122 0.02206 0.02207 0.02217 0.02220 0.02229 0.02231 0.04909 0.06319 0.08438 0.09268 0.09726 0.13740 0.15827 0.16000 0.16004 0.16459 0.17735 0.18509 0.21206 0.22449 0.23557 0.23647 0.23810 0.24419 0.24780 0.25000 0.25000 0.25000 0.25000 0.25029 0.25097 0.27566 0.29609 0.30262 0.34281 0.34361 0.35021 0.35270 0.35328 0.35397 0.37111 0.37818 0.40665 0.41054 0.42832 0.43141 0.43595 0.44688 0.45602 0.46058 0.46654 0.47746 0.47860 0.48357 0.50604 0.52621 0.71946 0.81626 RFO step: Lambda=-5.10018687D-07. 1 2 0.00025009 0.00000008 0.00000130 0.00000130 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.71474 3.67554 2.61618 1.88110 2.44368 2.44518 2.79476 2.87795 2.87001 2.09265 2.09265 2.70615 2.64366 2.70056 2.63929 2.77634 2.67273 2.66877 2.67799 2.06582 2.69345 2.66058 2.06849 2.65645 2.06590 2.67560 2.69282 2.06530 1.93142 2.16073 2.06271 2.05975 1.79003 1.95935 1.95935 1.95098 1.95098 1.85586 1.92203 2.25239 2.10877 1.92817 2.27591 2.07910 1.89354 2.10579 2.28385 1.89100 2.11064 2.28155 2.05099 2.14775 2.08445 2.10274 2.06294 2.11751 2.07771 2.11323 2.09225 2.07464 2.11873 2.08982 2.06961 2.07268 2.14090 2.15582 2.06438 2.06298 2.08222 2.12630 2.07467 2.09099 2.07068 2.12151 0.00010 -3.14149 -3.14111 0.00045 -0.00037 3.14120 0.00000 -3.14159 2.09675 -1.04484 -2.09674 1.04485 -0.00001 3.14159 -2.10255 1.03905 2.10253 -1.03906 0.00000 3.14159 -3.14159 -0.00001 3.14159 0.00000 0.00000 -3.14159 0.00001 -3.14158 -3.14158 0.00001 0.00001 3.14159 -3.14158 0.00000 -0.00001 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14158 0.00000 0.00000 3.14159 3.14159 0.00000 3.14158 0.00001 -0.00001 -3.14158 -0.00002 3.14157 3.14159 -0.00001 0.00001 -3.14159 -3.14159 0.00000 -3.14158 -0.00001 0.00001 3.14158 -3.14159 0.00001 -0.00002 3.14158 -0.00001 -3.14158 3.14159 0.00002 0.00009 0.00003 -0.00019 -0.00003 -0.00017 -0.00017 0.00015 0.00001 -0.00001 0.00003 0.00003 0.00006 0.00006 0.00013 0.00001 0.00004 0.00006 0.00006 0.00002 0.00003 0.00003 0.00003 0.00002 0.00002 0.00003 0.00002 0.00003 0.00002 0.00003 0.00016 -0.00008 -0.00008 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00004 -0.00006 0.00001 0.00009 -0.00009 -0.00001 0.00004 -0.00003 -0.00003 0.00000 0.00003 0.00001 0.00000 -0.00002 -0.00007 -0.00006 0.00012 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00003 -0.00001 0.00004 0.00004 0.00002 -0.00006 -0.00003 0.00002 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00004 -0.00004 0.00004 0.00004 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00040 -0.00003 -0.00021 0.00006 -0.00005 -0.00005 0.00015 -0.00025 -0.00027 0.00004 0.00004 -0.00004 -0.00004 -0.00001 -0.00017 -0.00006 -0.00011 -0.00009 -0.00009 -0.00005 -0.00013 -0.00005 -0.00004 -0.00009 -0.00005 -0.00005 0.00002 -0.00003 0.00001 -0.00002 0.00003 0.00002 0.00017 0.00008 0.00008 0.00009 0.00009 -0.00047 -0.00008 0.00014 -0.00006 -0.00009 0.00027 -0.00018 0.00000 0.00014 -0.00014 -0.00001 0.00002 -0.00002 -0.00015 0.00035 -0.00020 -0.00018 -0.00016 0.00035 -0.00002 -0.00016 0.00018 -0.00001 -0.00001 0.00003 -0.00013 -0.00013 0.00026 0.00020 0.00010 -0.00030 -0.00017 0.00031 -0.00013 0.00002 -0.00014 0.00012 -0.00001 -0.00002 -0.00041 -0.00040 0.00040 0.00040 0.00000 0.00000 0.00025 0.00025 -0.00025 -0.00025 0.00000 0.00000 -0.00024 -0.00023 0.00024 0.00024 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00034 0.00021 -0.00033 -0.00010 -0.00020 -0.00019 0.00034 0.00016 0.00010 0.00007 0.00007 0.00019 0.00015 0.00036 0.00010 0.00018 0.00021 0.00019 0.00009 0.00014 0.00008 0.00010 0.00009 0.00009 0.00012 0.00007 0.00007 0.00007 0.00011 0.00067 -0.00033 -0.00035 -0.00006 0.00005 0.00005 0.00004 0.00004 -0.00010 0.00009 0.00013 -0.00022 0.00007 0.00024 -0.00031 -0.00002 0.00012 -0.00010 -0.00008 0.00000 0.00009 0.00013 -0.00013 0.00000 -0.00016 -0.00020 0.00036 -0.00002 0.00000 0.00001 0.00012 0.00004 -0.00016 -0.00005 0.00001 0.00004 0.00004 0.00009 -0.00013 -0.00005 -0.00003 0.00008 0.00005 -0.00002 -0.00003 -0.00004 -0.00005 -0.00007 -0.00004 0.00002 0.00004 -0.00001 -0.00001 0.00003 0.00003 -0.00004 -0.00004 0.00001 0.00000 -0.00003 -0.00004 0.00005 0.00004 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00075 0.00019 -0.00053 -0.00004 -0.00025 -0.00024 0.00049 -0.00010 -0.00017 0.00011 0.00011 0.00014 0.00011 0.00035 -0.00008 0.00011 0.00010 0.00010 0.00000 0.00008 -0.00004 0.00004 0.00005 0.00000 0.00007 0.00002 0.00010 0.00003 0.00012 0.00064 -0.00031 -0.00033 0.00011 0.00013 0.00013 0.00013 0.00013 -0.00057 0.00002 0.00026 -0.00028 -0.00001 0.00050 -0.00049 -0.00002 0.00026 -0.00023 -0.00009 0.00002 0.00007 -0.00002 0.00022 -0.00020 -0.00035 -0.00036 0.00071 -0.00004 -0.00016 0.00019 0.00011 0.00003 -0.00013 -0.00018 -0.00012 0.00030 0.00024 0.00019 -0.00043 -0.00023 0.00028 -0.00005 0.00007 -0.00017 0.00009 -0.00005 -0.00007 -0.00047 -0.00045 0.00042 0.00044 -0.00001 -0.00001 0.00028 0.00028 -0.00028 -0.00029 0.00001 0.00001 -0.00027 -0.00027 0.00029 0.00029 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00002 3.71549 3.67572 2.61564 1.88106 2.44343 2.44493 2.79526 2.87786 2.86984 2.09276 2.09276 2.70629 2.64377 2.70092 2.63921 2.77645 2.67282 2.66886 2.67798 2.06591 2.69340 2.66063 2.06854 2.65645 2.06597 2.67562 2.69292 2.06533 1.93154 2.16136 2.06241 2.05942 1.79014 1.95948 1.95948 1.95111 1.95111 1.85528 1.92204 2.25266 2.10849 1.92816 2.27642 2.07861 1.89352 2.10605 2.28362 1.89091 2.11065 2.28162 2.05097 2.14797 2.08425 2.10239 2.06258 2.11822 2.07767 2.11307 2.09244 2.07474 2.11876 2.08969 2.06943 2.07256 2.14120 2.15607 2.06458 2.06254 2.08199 2.12658 2.07462 2.09106 2.07052 2.12161 0.00005 -3.14156 -3.14159 0.00001 0.00004 -3.14155 0.00000 3.14159 2.09703 -1.04457 -2.09702 1.04457 0.00000 -3.14159 -2.10282 1.03877 2.10282 -1.03878 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00001 0.00000 -3.14159 -0.00001 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 -0.00001 -3.14159 3.14158 0.00001 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 0.00001 -3.14158 3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000194 0.000044 0.001117 0.000250 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.212450e-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 R25 R26 R27 R28 1 2 3 3 4 5 6 7 7 7 7 8 8 9 9 10 10 11 12 12 13 14 14 15 15 16 17 18 13 19 17 26 6 6 16 8 9 20 21 10 12 11 13 11 14 15 16 22 17 18 23 19 24 18 19 25 1.9658 1.945 1.3844 0.9954 1.2931 1.2939 1.4789 1.5229 1.5187 1.1074 1.1074 1.432 1.399 1.4291 1.3967 1.4692 1.4143 1.4123 1.4171 1.0932 1.4253 1.4079 1.0946 1.4057 1.0932 1.4159 1.425 1.0929 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0001|-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|-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 A43 A44 A45 A46 17 4 4 5 8 8 8 9 9 20 7 7 10 7 7 11 8 8 11 9 9 10 8 8 16 1 1 9 10 10 18 11 11 19 6 6 12 3 3 13 14 14 16 2 2 15 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 26 5 16 16 9 20 21 20 21 21 10 12 12 11 13 13 11 14 14 10 15 15 16 22 22 9 17 17 18 23 23 19 24 24 12 18 18 13 19 19 16 25 25 15 17 17 110.6624 123.8004 118.1848 118.0147 102.5614 112.2627 112.2626 111.7831 111.7831 106.3328 110.1241 129.0525 120.8235 110.4763 130.4001 119.1236 108.4917 120.6532 130.8551 108.3465 120.9306 130.7229 117.513 123.0568 119.4302 120.4778 118.198 121.3242 119.0439 121.0791 119.877 118.8679 121.3944 119.7378 118.58 118.7557 122.6643 123.5195 118.2805 118.2 119.3022 121.828 118.8698 119.8049 118.6414 121.5538 -DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 26 26 4 4 5 5 9 9 20 20 21 21 8 8 20 20 21 21 7 7 12 12 7 7 10 10 7 7 13 13 7 7 11 11 8 8 14 14 8 8 11 11 9 9 10 10 8 8 22 22 1 1 9 9 10 10 23 23 11 11 24 24 6 6 12 12 3 3 13 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 16 16 16 16 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 13 19 12 18 12 18 10 12 10 12 10 12 11 13 11 13 11 13 11 14 11 14 16 22 16 22 10 15 10 15 1 17 1 17 9 15 9 15 18 23 18 23 19 24 19 24 6 18 6 18 3 19 3 19 16 25 16 25 2 17 2 17 14 25 14 25 2 15 2 0.0056 -179.9941 -179.9726 0.0261 -0.0213 -180.0226 0.0002 180.0003 120.1348 -59.8651 -120.1344 59.8656 -0.0005 -180.0004 -120.4672 59.533 120.466 -59.5339 0.0002 179.9997 180.0001 -0.0004 -180.0 0.0003 0.0 -179.9997 0.0006 180.0005 180.0005 0.0003 0.0007 -180.0003 -179.9991 -0.0001 -0.0005 -180.0003 -179.9999 0.0002 0.0 180.0004 -180.0007 -0.0002 0.0 179.9999 -180.0002 -0.0003 -180.0005 0.0008 -0.0008 180.0005 -0.0012 -180.0014 179.9998 -0.0005 0.0008 -179.9996 -179.9996 0.0 180.0004 -0.0006 0.0005 -180.0005 180.0001 0.0005 -0.0013 179.9992 -0.0004 -179.9994 179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 377.9519999999998 AuxInfo=1/0/N:18,14,12,7,15,8,16,10,11,9,19,13,17,2,1,6,3,4,5/E:(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:26BrBrOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4s5;;s7;s7;s8;s9s10;s8;s1s9;s10;s11;s6s12;s3s13;s14s16;s2s15s17;s7;s7;s12;s14;s15;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.742771 0.000000 3.085891 3.085893 0.000000 9.435825 10.090291 10.460238 0.000000 8.435939 10.355859 10.064796 2.195196 0.000000 8.347087 9.562307 9.608890 1.254471 1.254387 0.000000 3.314425 6.161076 4.990463 6.123557 5.219266 5.037320 0.000000 4.773455 6.453210 5.972927 4.688041 4.102985 3.686066 1.514420 0.000000 2.860898 4.663798 3.635854 6.962586 6.429459 6.023984 1.514346 2.349791 0.000000 5.154438 5.415623 5.567995 4.916093 4.940545 4.197255 2.405921 1.413042 2.323176 0.000000 4.192429 4.132555 4.144041 6.362977 6.284835 5.621140 2.405907 2.323155 1.413085 1.447086 0.000000 5.912124 7.766684 7.345237 3.568121 2.721508 2.435209 2.605703 1.383871 3.711714 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2.932554 4.770364 3.743283 7.080064 6.513392 6.118636 1.518745 2.373190 0.000000 5.259338 5.530692 5.667615 5.002925 5.011865 4.266391 2.422969 1.432031 2.349992 0.000000 4.266357 4.228652 4.216629 6.471650 6.375986 5.713209 2.422260 2.354521 1.429076 1.469175 0.000000 6.052010 7.904342 7.489499 3.653011 2.766502 2.490121 2.638389 1.398964 3.751924 2.461876 3.683707 0.000000 1.965756 4.238633 2.475369 8.476352 7.857824 7.508843 2.647028 3.754186 1.396652 3.667066 2.436330 5.112044 0.000000 6.663133 6.096656 6.793629 4.180272 4.814762 3.782103 3.764547 2.473123 3.738429 1.414347 2.622478 2.869984 4.999828 0.000000 4.800238 2.911559 3.711470 7.449685 7.630963 6.846877 3.762313 3.740265 2.472130 2.619196 1.412250 5.017319 2.834728 3.315722 0.000000 7.284444 8.277213 8.346717 2.380337 2.378893 1.478925 3.876876 2.407696 4.714105 2.787504 4.236386 1.417129 6.110536 2.436832 5.375387 0.000000 2.922932 2.910435 1.384421 9.274068 8.931972 8.431141 3.922148 4.768054 2.460073 4.283376 2.833334 6.165820 1.425311 5.422529 2.470452 6.975457 0.000000 7.563812 7.504466 8.068757 2.772694 3.652710 2.491307 4.334148 2.827969 4.732749 2.432298 3.852591 2.485716 6.087069 1.407920 4.702704 1.415868 6.685902 0.000000 4.253935 1.945011 2.411751 8.790601 8.802349 8.112894 4.328121 4.731843 2.825475 3.846508 2.426408 6.096073 2.445735 4.700318 1.405733 6.634012 1.424980 6.069582 0.000000 3.367999 6.821477 5.421950 6.592826 5.439341 5.429641 1.107381 2.196252 2.186575 3.189350 3.185721 3.014448 3.019294 4.461581 4.454790 4.314246 4.345557 4.914734 4.901114 0.000000 3.368001 6.821470 5.421955 6.592677 5.439197 5.429638 1.107382 2.196251 2.186576 3.189346 3.185714 3.014448 3.019300 4.461574 4.454780 4.314245 4.345558 4.914726 4.901105 1.772652 0.000000 6.211735 8.772380 8.053681 3.969275 2.415741 2.684247 2.966759 2.195579 4.333588 3.471726 4.549558 1.093187 5.600319 3.962393 5.933279 2.173876 6.793364 3.462218 6.904081 3.094376 3.094382 0.000000 7.192230 5.646259 6.836168 4.834581 5.782108 4.660818 4.612326 3.470986 4.276994 2.190178 2.945588 3.964578 5.378401 1.094596 3.152780 3.430906 5.521142 2.171578 4.550392 5.327713 5.327703 5.056901 0.000000 5.893294 3.006865 4.577966 7.325603 7.832977 6.904768 4.611935 4.281106 3.469813 2.945753 2.190461 5.405172 3.927905 3.156602 1.093227 5.483024 3.454989 4.556309 2.166983 5.324091 5.324079 6.412019 2.640582 0.000000 8.635214 8.143642 8.982966 2.413832 3.962012 2.676636 5.426954 3.919933 5.774482 3.438218 4.792069 3.458074 7.104990 2.190810 5.471164 2.166422 7.609098 1.092909 6.869508 5.990145 5.990134 4.335927 2.529635 5.140621 0.000000 2.546443 4.047580 0.995434 10.986988 10.382174 10.041976 5.119761 6.289658 3.923658 6.078244 4.689456 7.645189 2.535802 7.310587 4.436868 8.632526 1.969789 8.509365 3.254519 5.303293 5.303273 8.086336 7.477227 5.388310 9.479039 0.000000 0.3295968 0.1154664 0.0855558 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= 199 199 199 199 199 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 8001 NPrTT= 40860 LenC2= 7111 LenP2D= 23802. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 206 RedAO= T EigKep= 2.02D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 198 198 198 198 198 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -805.317390715524 -805.449390686321 -0.131999970798 -805.635924876705 -0.186534190384 -805.646337487450 -0.010412610745 -805.683869396909 -0.037531909458 -805.687941007479 -0.004071610570 -805.697188973312 -0.009247965834 -805.697777839325 -0.000588866013 -805.697830963586 -0.000053124261 -805.697833685095 -0.000002721508 -805.697834021148 -0.000000336054 -805.697834060874 -0.000000039726 -805.697834063695 -0.000000002821 -805.697834064398 -0.000000000703 -805.697834064448 -0.000000000049 -805.697834064460 -0.000000000013 -805.697834064 16 7.855599505201e+02 -4.356267542279e+03 1.521634012071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886743. IVT= 148794 IEndB= 148794 NGot= 4160749568 MDV= 3933297594 LenX= 3933297594 LenY= 3933254717 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.75162271e+00 4.77196176e-01 2.75180687e-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 25 26 35 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.007276056 0.022477801 0.000014121 -0.014938356 -0.009796534 0.000029820 -0.015589677 -0.020684254 -0.000046344 0.027688178 -0.045543841 0.000001909 0.012061599 0.052586572 0.000003693 -0.001218964 -0.001791689 -0.000006028 0.001387470 -0.014563827 -0.000080353 -0.002570744 0.007019592 -0.000012102 0.011112552 0.015953351 -0.000005042 -0.007875891 0.005398182 0.000036456 0.001770098 0.006839001 0.000025899 -0.006323182 0.015126233 0.000019189 0.022778950 -0.013062809 -0.000048745 0.008725806 -0.008989575 -0.000001940 -0.005427996 -0.010015437 0.000005208 -0.021492180 -0.011243205 -0.000035035 -0.016957063 -0.000872030 0.000130467 0.002220258 -0.016365241 0.000006159 0.008901059 -0.005478922 -0.000097116 -0.000576488 0.010150354 0.002290263 -0.000577016 0.010108346 -0.002228823 0.007763374 0.003079551 0.000001843 -0.001518522 -0.006199570 -0.000000020 -0.001236606 -0.005546243 -0.000005170 0.007681499 0.001545657 0.000001274 -0.008512101 0.019868538 0.000000416 0.052586572 0.012134269 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -805.714260553281 -805.715779205211 -0.001518651930 -805.715727416218 0.000051788993 -805.715800259682 -0.000072843464 -805.715794919491 0.000005340191 -805.715806585836 -0.000011666345 -805.715811194822 -0.000004608986 -805.715811199199 -0.000000004377 -805.715811200328 -0.000000001130 -805.715811200447 -0.000000000119 -805.715811200496 -0.000000000048 -805.715811200492 0.000000000004 -805.715811200 12 7.843594151570e+02 -4.314182986758e+03 1.501379927495e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886743. IVT= 148794 IEndB= 148794 NGot= 4160749568 MDV= 3933297594 LenX= 3933297594 LenY= 3933254717 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= 21321 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.830310 -18.799765 -18.799698 -14.210972 -10.020374 -9.997476 -9.989850 -9.981214 -9.961554 -9.954615 -9.952773 -9.951945 -9.950379 -9.946352 -9.945322 -9.945260 -9.943286 -1.108320 -1.015492 -0.952766 -0.856407 -0.826055 -0.800247 -0.791187 -0.752586 -0.738550 -0.710464 -0.704086 -0.660309 -0.652599 -0.602239 -0.576931 -0.566001 -0.537907 -0.527980 -0.499881 -0.489542 -0.470975 -0.468750 -0.447464 -0.439598 -0.430484 -0.423573 -0.422280 -0.407733 -0.403283 -0.399161 -0.396990 -0.366234 -0.360521 -0.354587 -0.338952 -0.334543 -0.332722 -0.322835 -0.300680 -0.296705 -0.269925 -0.267056 -0.266310 -0.259294 -0.257428 -0.242790 -0.238288 -0.220537 -0.141190 -0.092581 -0.086156 -0.079922 -0.066524 -0.052117 -0.025968 -0.003564 0.027490 0.029255 0.031900 0.041787 0.047000 0.050031 0.055772 0.059797 0.087077 0.093719 0.099875 0.107338 0.115796 0.123765 0.136082 0.145768 0.157667 0.162284 0.171920 0.177474 0.182904 0.194314 0.197784 0.208349 0.220803 0.233030 0.233561 0.255864 0.263318 0.268259 0.276168 0.283639 0.298148 0.298398 0.301445 0.307012 0.315498 0.322167 0.329167 0.346833 0.346973 0.351403 0.354029 0.363735 0.366182 0.368079 0.372440 0.379197 0.380730 0.393572 0.403255 0.406462 0.412003 0.413748 0.425644 0.429053 0.432224 0.434103 0.446427 0.454891 0.470512 0.492351 0.507197 0.508606 0.516043 0.516679 0.526333 0.541414 0.555399 0.564683 0.576403 0.581560 0.594152 0.618168 0.635798 0.650386 0.675009 0.675890 0.695154 0.697939 0.720161 0.734667 0.738065 0.771243 0.784530 0.797852 0.836127 0.852857 0.890122 0.901586 0.918535 0.927402 0.933642 0.956519 0.969639 0.999336 1.012612 1.046092 1.059285 1.067611 1.074567 1.077235 1.144095 1.168720 1.199774 1.205058 1.288795 1.330728 1.379637 1.422078 1.435622 1.547341 1.722026 1.754682 7.637448 8.500230 22.220184 22.403885 22.497014 22.531532 22.561646 22.580296 22.609019 22.646010 22.686731 22.698483 22.714390 22.760141 22.793898 31.346926 41.448964 41.497145 41.558772 29.115965 29.116724 29.117007 22.046829 15.955996 15.955076 15.956384 15.954543 15.952496 15.952271 15.951772 15.952773 15.953742 15.955241 15.952710 15.954525 15.954363 2.492061 2.564196 2.816742 1.456704 1.464075 0.850848 1.404137 1.065010 1.592206 1.743962 1.567307 1.589610 1.848342 1.728647 1.567100 1.599310 1.602971 1.890324 1.388786 1.765100 1.742086 1.688821 2.122588 0.921997 1.363679 1.204047 1.740696 1.320426 1.230993 1.378283 1.633433 1.579185 1.052865 1.796509 1.634207 1.460109 1.510559 0.841030 0.833237 1.093658 2.170450 1.201161 0.794764 1.441870 2.384707 1.083668 2.586495 1.572332 2.364499 1.519190 1.610707 1.636902 1.515988 1.432962 1.831856 0.906213 0.226360 0.420116 0.542491 1.196494 0.801689 1.771334 0.800368 1.074970 1.924889 1.213217 1.929808 1.322757 1.160517 1.796973 1.650220 2.023136 1.636055 1.996290 1.830112 1.883775 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80.066532 105.851837 105.844784 105.838137 7.843594151570D+02 PT1396.600S 2017-05-18T16:25:59.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br Br O O O N C C C C C C C C C C C C C H H H H H H H 0.073371 0.077836 -0.376072 -0.204501 -0.204945 0.022471 -0.698318 0.326889 0.436706 0.190046 0.258002 -0.602814 -0.767454 -0.357780 -0.380802 0.408927 0.679012 -0.406586 -0.494238 0.274764 0.274730 0.304873 0.256749 0.272580 0.289173 0.347381 0.00000 -9.99748 -9.98985 -9.98121 -9.96155 -9.95461 -9.95277 -9.95194 -9.95038 -9.94635 -9.94532 -9.94526 -9.94329 -1.10832 -1.01549 -0.95277 -0.85641 -0.82605 -0.80025 -0.79119 -0.75259 -0.73855 -0.71046 -0.70409 -0.66031 -0.65260 -0.60224 -0.57693 -0.56600 -0.53791 -0.52798 -0.49988 -0.48954 -0.47098 -0.46875 -0.44746 -0.43960 -0.43048 -0.42357 -0.42228 -0.40773 -0.40328 -0.39916 -0.39699 -0.36623 -0.36052 -0.35459 -0.33895 -0.33454 -0.33272 -0.32283 -0.30068 -0.29670 -0.26992 -0.26706 -0.26631 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0.52207 0.00068 -0.29756 -0.02039 -0.10326 0.09533 0.00820 -0.01742 -0.10958 0.03728 0.05105 0.05691 0.02559 0.44348 -0.00489 -0.49757 0.45034 -0.00726 0.01462 -0.00764 0.04226 0.03056 -0.01782 0.03767 0.00323 0.03730 0.02092 -0.00814 0.00792 -0.00734 -0.00329 -0.00054 -0.00342 0.00060 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21587 0.79541 1.32502 0.96470 1.36602 0.49503 0.20329 0.55007 0.01947 0.01027 0.01952 1.21505 0.78961 1.16730 1.12330 1.35923 0.34767 0.31969 0.54536 0.01709 0.02249 0.02045 1.13231 0.85939 0.95115 0.90343 1.04969 1.10592 1.29971 0.29297 0.27504 0.51070 1.13276 0.85883 0.99112 0.92939 1.19917 1.04417 1.04264 0.36102 0.27797 0.37358 1.13276 0.85883 0.99090 0.92930 1.32186 0.92098 1.04349 0.42779 0.21113 0.37485 1.15966 0.83046 0.89351 0.65054 1.00379 0.94239 0.96231 0.17296 0.05316 0.31528 1.17419 0.81411 0.72080 0.69874 0.84642 0.91632 0.94341 0.18373 0.14322 0.25553 1.17437 0.81373 0.75185 0.44089 0.92416 0.89651 0.76793 -0.12849 -0.18557 0.21472 1.17436 0.81372 0.75385 0.39245 0.90845 0.90972 0.77543 -0.17862 -0.16038 0.17759 1.17437 0.81369 0.75689 0.47073 0.91075 0.92909 0.76090 -0.05790 -0.14687 0.21428 1.17431 0.81374 0.75124 0.45670 0.90941 0.90789 0.80467 -0.03865 -0.23492 0.22603 1.17433 0.81393 0.74742 0.61858 0.92772 0.95192 0.75209 0.16975 0.21796 0.20975 1.17440 0.81387 0.72111 0.85697 0.93092 0.74689 0.88195 0.22868 -0.01403 0.31003 1.17434 0.81403 0.74809 0.56580 0.91496 0.94314 0.76610 0.04078 0.14123 0.23771 1.17434 0.81397 0.75034 0.54114 0.89839 0.95625 0.77216 0.09363 0.15881 0.21237 1.17439 0.81398 0.76733 0.36015 0.77412 0.95222 0.84726 -0.07301 -0.25693 0.22739 1.17439 0.81396 0.77080 0.27406 0.78649 0.92863 0.83022 0.01159 -0.31942 0.16378 1.17438 0.81402 0.75472 0.57060 0.94231 0.92928 0.74038 0.13055 0.11912 0.21557 1.17444 0.81397 0.73395 0.74630 0.87263 0.82651 0.84841 0.13411 0.01071 0.28522 0.50257 0.22462 0.50257 0.22462 0.50627 0.19266 0.51410 0.23387 0.51105 0.22187 0.50615 0.20472 0.47255 0.16374 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 25 26 Br Br O O O N C C C C C C C C C C C C C H H H H H H H 0.035317 0.072760 -0.380308 -0.210636 -0.211889 0.015940 -0.696460 0.329907 0.433440 0.174067 0.229587 -0.583451 -0.650779 -0.346175 -0.371392 0.413103 0.565517 -0.390930 -0.446253 0.272807 0.272808 0.301073 0.252027 0.267078 0.289130 0.363713 0.00000 -1.72929224e+00 4.38386224e-01 3.93238902e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3954 1.1143 0.0010 4.5345 -167.6856 -115.3602 -128.8816 -11.2985 0.0071 0.0003 -30.3764 21.9489 8.4276 -11.2985 0.0071 0.0003 -5.0655 -18.5451 -0.0485 51.6508 30.9228 0.0159 84.6872 -0.2489 -0.0125 -0.0010 -10345.8405 -2160.1387 -153.7136 -327.5260 0.4025 -79.8982 -0.0123 0.1766 -0.0130 -1786.6643 -1505.9132 -425.5013 -0.0009 0.0624 -11.6553 0 -805.7158112 5.772E-9 9.975E-5 -22.5841446,16.3184605,6.2656841,-8.4001386,0.005284,0.000245 C01 [X(C13H7Br2N1O3)] -1.7292922 0.4383862 0.0003932 @ -0.000021772 0.000095210 0.000000283 -0.000032737 -0.000009583 -0.000000304 0.000199359 0.000001423 -0.000001229 -0.000181501 0.000075788 0.000038711 -0.000148119 -0.000133163 0.000038201 0.000479711 0.000065799 -0.000108732 -0.000006956 -0.000114274 -0.000000385 -0.000062407 0.000106488 -0.000001248 0.000033915 0.000300442 -0.000000539 0.000048475 0.000018370 -0.000000260 -0.000004512 -0.000131327 0.000000704 0.000042238 -0.000040569 0.000005721 0.000082104 -0.000276893 -0.000000532 0.000004405 -0.000048082 -0.000002392 -0.000026980 0.000015926 -0.000000149 -0.000176111 -0.000026213 0.000024464 -0.000333007 0.000110442 -0.000001236 0.000038744 -0.000026193 0.000006121 0.000054220 -0.000007993 0.000002130 0.000004633 0.000041549 0.000003478 0.000004420 0.000041303 -0.000003285 0.000024408 0.000025256 -0.000000202 -0.000021853 -0.000015533 -0.000000290 -0.000007008 -0.000028900 -0.000000098 0.000013131 -0.000010803 -0.000000150 -0.000006802 -0.000028472 0.000001216 377.9519999999998 AuxInfo=1/0/N:18,14,12,7,15,8,16,10,11,9,19,13,17,2,1,6,3,4,5/E:(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:26BrBrOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4s5;;s7;s7;s8;s9s10;s8;s1s9;s10;s11;s6s12;s3s13;s14s16;s2s15s17;s7;s7;s12;s14;s15;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000052308 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H7Br2NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 377.9519999999998 0 1 AuxInfo=1/0/N:18,14,12,7,15,8,16,10,11,9,19,13,17,2,1,6,3,4,5/E:(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:26BrBrOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4s5;;s7;s7;s8;s9s10;s8;s1s9;s10;s11;s6s12;s3s13;s14s16;s2s15s17;s7;s7;s12;s14;s15;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29923.inp" -scrdir="/scratch/" chk=000052308-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 000052308 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 79 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000471 0.000110 0.003276 0.001336 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.106210e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1222.7278671202 206 474 206 65 65 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 26 26 26 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 0 0 377.9519999999998 AuxInfo=1/0/N:18,14,12,7,15,8,16,10,11,9,19,13,17,2,1,6,3,4,5/E:(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:26BrBrOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4s5;;s7;s7;s8;s9s10;s8;s1s9;s10;s11;s6s12;s3s13;s14s16;s2s15s17;s7;s7;s12;s14;s15;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.809082 0.000000 3.171834 3.052431 0.000000 9.654583 10.275671 10.655179 0.000000 8.615739 10.542233 10.254341 2.282130 0.000000 8.541674 9.742240 9.795229 1.293139 1.293932 0.000000 3.420529 6.271550 5.117576 6.237722 5.292186 5.124700 0.000000 4.886952 6.580626 6.098464 4.787448 4.164033 3.758545 1.522947 0.000000 2.932553 4.770365 3.743282 7.080064 6.513392 6.118636 1.518745 2.373190 0.000000 5.259337 5.530692 5.667615 5.002924 5.011865 4.266391 2.422969 1.432031 2.349992 0.000000 4.266357 4.228652 4.216629 6.471649 6.375985 5.713209 2.422260 2.354521 1.429077 1.469175 0.000000 6.052009 7.904342 7.489499 3.653011 2.766502 2.490121 2.638388 1.398964 3.751924 2.461876 3.683707 0.000000 1.965756 4.238633 2.475368 8.476351 7.857823 7.508843 2.647028 3.754186 1.396651 3.667066 2.436330 5.112044 0.000000 6.663133 6.096657 6.793629 4.180271 4.814762 3.782103 3.764548 2.473123 3.738430 1.414347 2.622478 2.869984 4.999829 0.000000 4.800237 2.911559 3.711469 7.449685 7.630963 6.846877 3.762313 3.740265 2.472130 2.619196 1.412250 5.017319 2.834727 3.315723 0.000000 7.284444 8.277213 8.346716 2.380337 2.378893 1.478925 3.876876 2.407696 4.714105 2.787504 4.236386 1.417129 6.110536 2.436831 5.375387 0.000000 2.922932 2.910435 1.384420 9.274068 8.931972 8.431142 3.922149 4.768054 2.460073 4.283377 2.833335 6.165820 1.425311 5.422530 2.470452 6.975457 0.000000 7.563811 7.504465 8.068756 2.772694 3.652710 2.491307 4.334148 2.827969 4.732749 2.432297 3.852590 2.485716 6.087068 1.407919 4.702704 1.415868 6.685902 0.000000 4.253935 1.945011 2.411750 8.790601 8.802349 8.112895 4.328121 4.731843 2.825475 3.846509 2.426409 6.096073 2.445735 4.700319 1.405733 6.634012 1.424980 6.069582 0.000000 3.367998 6.821477 5.421949 6.592826 5.439340 5.429641 1.107381 2.196252 2.186574 3.189349 3.185721 3.014447 3.019294 4.461581 4.454790 4.314246 4.345556 4.914734 4.901114 0.000000 3.368001 6.821471 5.421955 6.592676 5.439197 5.429638 1.107381 2.196250 2.186576 3.189346 3.185715 3.014448 3.019300 4.461574 4.454780 4.314245 4.345559 4.914725 4.901106 1.772651 0.000000 6.211735 8.772380 8.053681 3.969274 2.415740 2.684247 2.966759 2.195580 4.333588 3.471725 4.549558 1.093187 5.600319 3.962393 5.933279 2.173876 6.793365 3.462217 6.904081 3.094377 3.094382 0.000000 7.192229 5.646259 6.836168 4.834581 5.782107 4.660818 4.612325 3.470985 4.276994 2.190178 2.945587 3.964578 5.378401 1.094596 3.152780 3.430905 5.521142 2.171577 4.550392 5.327712 5.327703 5.056901 0.000000 5.893294 3.006865 4.577966 7.325603 7.832978 6.904769 4.611936 4.281106 3.469813 2.945754 2.190461 5.405173 3.927905 3.156603 1.093227 5.483025 3.454989 4.556309 2.166983 5.324091 5.324079 6.412020 2.640582 0.000000 8.635214 8.143642 8.982966 2.413831 3.962011 2.676635 5.426954 3.919933 5.774482 3.438218 4.792069 3.458074 7.104990 2.190810 5.471165 2.166421 7.609099 1.092909 6.869508 5.990145 5.990133 4.335926 2.529635 5.140621 0.000000 2.546442 4.047581 0.995435 10.986987 10.382173 10.041975 5.119761 6.289658 3.923658 6.078244 4.689456 7.645189 2.535801 7.310587 4.436867 8.632526 1.969788 8.509365 3.254519 5.303292 5.303273 8.086335 7.477226 5.388310 9.479039 0.000000 C13H7Br2NO3 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 0 0 377.9519999999998 AuxInfo=1/0/N:18,14,12,7,15,8,16,10,11,9,19,13,17,2,1,6,3,4,5/E:(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:26BrBrOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4s5;;s7;s7;s8;s9s10;s8;s1s9;s10;s11;s6s12;s3s13;s14s16;s2s15s17;s7;s7;s12;s14;s15;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3295968 0.1154664 0.0855558 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= 8001 NPrTT= 40860 LenC2= 7111 LenP2D= 23802. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 206 RedAO= T EigKep= 2.02D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 198 198 198 198 198 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -805.336966516041 -805.464193280711 -0.127226764669 -805.653931342895 -0.189738062184 -804.946591256946 0.707340085949 -805.628706338228 -0.682115081282 -805.699057143160 -0.070350804932 -805.708280816483 -0.009223673323 -805.714464314204 -0.006183497721 -805.715712405561 -0.001248091356 -805.715827094697 -0.000114689136 -805.715830918541 -0.000003823845 -805.715831600220 -0.000000681679 -805.715831651670 -0.000000051449 -805.715831661606 -0.000000009937 -805.715831663768 -0.000000002161 -805.715831663855 -0.000000000087 -805.715831663860 -0.000000000005 -805.715831664 17 7.843592859263e+02 -4.314182745748e+03 1.501379761038e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231887075. IVT= 149126 IEndB= 149126 NGot= 4160749568 MDV= 3933297262 LenX= 3933297262 LenY= 3933254385 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 4160749098 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231746059. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 79 vectors produced by pass 0 Test12= 1.13D-14 1.23D-09 XBig12= 1.56D+03 3.27D+01. AX will form 79 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.13D-14 1.23D-09 XBig12= 8.17D+02 9.67D+00. 78 vectors produced by pass 2 Test12= 1.13D-14 1.23D-09 XBig12= 2.35D+00 2.72D-01. 78 vectors produced by pass 3 Test12= 1.13D-14 1.23D-09 XBig12= 4.93D-03 7.72D-03. 75 vectors produced by pass 4 Test12= 1.13D-14 1.23D-09 XBig12= 1.74D-06 1.28D-04. 28 vectors produced by pass 5 Test12= 1.13D-14 1.23D-09 XBig12= 1.96D-10 1.59D-06. 2 vectors produced by pass 6 Test12= 1.13D-14 1.23D-09 XBig12= 1.76D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 418 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.830 -0.008 229.472 -0.015 0.002 69.170 764.471 1.459 529.359 -0.033 0.008 105.049 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1354S 2017-05-18T16:29:05.000+02:00 -18.83031 -18.79977 -18.79970 -14.21097 -10.02038 -9.99748 -9.98985 -9.98122 -9.96156 -9.95462 -9.95278 -9.95194 -9.95038 -9.94635 -9.94532 -9.94526 -9.94329 -1.10832 -1.01549 -0.95277 -0.85641 -0.82606 -0.80025 -0.79119 -0.75259 -0.73855 -0.71047 -0.70409 -0.66031 -0.65260 -0.60224 -0.57693 -0.56600 -0.53791 -0.52798 -0.49988 -0.48954 -0.47098 -0.46875 -0.44746 -0.43960 -0.43048 -0.42357 -0.42228 -0.40773 -0.40328 -0.39916 -0.39699 -0.36624 -0.36052 -0.35459 -0.33895 -0.33454 -0.33272 -0.32284 -0.30069 -0.29671 -0.26993 -0.26706 -0.26631 -0.25929 -0.25743 -0.24279 -0.23829 -0.22054 -0.14119 -0.09258 -0.08616 -0.07992 -0.06652 -0.05212 -0.02597 -0.00356 0.02750 0.02926 0.03191 0.04179 0.04700 0.05003 0.05577 0.05979 0.08708 0.09372 0.09987 0.10733 0.11580 0.12377 0.13609 0.14577 0.15767 0.16228 0.17192 0.17748 0.18291 0.19432 0.19779 0.20835 0.22081 0.23304 0.23357 0.25587 0.26332 0.26827 0.27618 0.28364 0.29815 0.29840 0.30145 0.30701 0.31551 0.32218 0.32916 0.34684 0.34698 0.35141 0.35402 0.36372 0.36618 0.36809 0.37244 0.37919 0.38074 0.39358 0.40325 0.40646 0.41200 0.41375 0.42565 0.42907 0.43223 0.43411 0.44645 0.45489 0.47050 0.49235 0.50720 0.50861 0.51604 0.51668 0.52632 0.54141 0.55540 0.56467 0.57638 0.58156 0.59415 0.61815 0.63579 0.65038 0.67500 0.67589 0.69514 0.69794 0.72016 0.73467 0.73807 0.77124 0.78452 0.79785 0.83613 0.85285 0.89013 0.90158 0.91852 0.92740 0.93364 0.95651 0.96964 0.99934 1.01262 1.04610 1.05932 1.06763 1.07457 1.07725 1.14410 1.16874 1.19977 1.20507 1.28881 1.33074 1.37963 1.42207 1.43563 1.54735 1.72202 1.75468 7.63740 8.50021 22.22018 22.40388 22.49701 22.53153 22.56165 22.58030 22.60902 22.64601 22.68673 22.69848 22.71439 22.76014 22.79389 31.34692 41.44896 41.49714 41.55877 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 25 26 Br Br O O O N C C C C C C C C C C C C C H H H H H H H 0.035322 0.072757 -0.380322 -0.210634 -0.211886 0.015928 -0.696534 0.329900 0.433571 0.174048 0.229466 -0.583415 -0.650785 -0.346126 -0.371353 0.413108 0.565570 -0.390953 -0.446288 0.272809 0.272811 0.301056 0.252025 0.267082 0.289128 0.363714 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Br O O O N C C C C C C C C C C C C C 0.035322 0.072757 -0.016607 -0.210634 -0.211886 0.015928 -0.150913 0.329900 0.433571 0.174048 0.229466 -0.282359 -0.650785 -0.094101 -0.104272 0.413108 0.565570 -0.101825 -0.446288 0.00000 -1.70827759e+00 5.14073339e-01 3.93463596e-04 3.81830142e+02 -8.37471917e-03 2.29472286e+02 -1.46635550e-02 1.88102425e-03 6.91696031e+01 -3.9562 -0.0008 -0.0006 -0.0002 4.6762 5.6730 41.6693 51.7568 77.2738 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 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|A|A|A|A|A|A 41.6586 51.7563 77.2736 83.4148 88.9423 115.8058 130.5131 181.0501 206.2602 206.9853 256.5813 261.7201 279.8400 281.8959 312.4371 371.1398 427.4247 435.1729 448.9639 458.0422 507.3274 514.0238 527.8207 590.3568 601.6482 624.5173 634.9968 688.7957 695.3352 732.6795 733.1481 761.4365 763.2506 785.9707 851.3342 892.0109 897.4492 905.8793 968.5260 968.8211 989.9596 1017.9321 1070.0917 1121.3822 1136.4473 1139.4946 1169.0008 1186.8826 1204.2576 1220.6755 1252.7401 1273.5049 1310.6754 1357.2600 1384.3869 1397.1393 1410.9467 1427.3521 1437.8581 1454.7563 1477.4383 1563.6088 1590.4132 1604.7567 1621.8697 2990.3975 3034.7199 3149.8383 3167.5607 3173.2771 3186.0857 3476.8478 10.3074 12.1016 18.8898 6.8933 6.3496 26.7062 7.2852 11.4642 22.6636 3.2655 9.8019 7.1595 2.8367 8.7214 8.6450 6.0017 6.0559 2.9893 1.1148 8.5645 4.3299 4.1475 6.5169 6.6538 5.0285 4.8934 8.7836 5.3679 8.2555 5.6275 6.5551 9.1201 3.5661 6.5424 1.4531 1.5967 4.6318 1.6617 4.1885 1.8286 1.3620 8.8827 1.9738 1.8457 1.5995 1.1417 2.8440 3.1462 2.7540 2.4806 1.6542 1.4242 4.9123 9.4917 3.5712 5.5312 3.9618 1.3524 4.4456 4.2788 4.5280 8.1187 8.1226 9.2540 7.8660 1.0613 1.0991 1.0907 1.0929 1.0929 1.0950 1.0649 0.0105 0.0191 0.0665 0.0283 0.0296 0.2110 0.0731 0.2214 0.5681 0.0824 0.3802 0.2889 0.1309 0.4083 0.4972 0.4871 0.6519 0.3335 0.1324 1.0587 0.6566 0.6457 1.0697 1.3663 1.0724 1.1245 2.0867 1.5005 2.3517 1.7799 2.0759 3.1154 1.2240 2.3812 0.6205 0.7485 2.1979 0.8034 2.3149 1.0112 0.7865 5.4229 1.3317 1.3675 1.2171 0.8734 2.2899 2.6113 2.3531 2.1777 1.5295 1.3609 4.9719 10.3020 4.0325 6.3614 4.6469 1.6234 5.4152 5.3353 5.8234 11.6948 12.1050 14.0410 12.1909 5.5917 5.9639 6.3757 6.4609 6.4842 6.5491 7.5845 1.6754 0.0694 0.8466 0.1698 0.0516 0.0132 3.2936 3.2673 1.4300 1.8309 5.4017 0.0399 3.7793 0.2825 1.5361 2.8580 1.3512 13.9081 136.4387 9.5173 0.1038 0.0998 11.9204 16.8637 30.9369 0.4548 8.6768 19.5083 40.9800 0.0070 5.2761 31.2423 5.5234 14.6121 40.3585 12.2572 4.3931 1.3646 10.8089 22.4038 0.8650 22.7266 68.0752 3.3747 320.5775 0.0968 16.4743 84.9244 280.6819 314.1891 200.0362 1.8546 78.3133 93.1410 44.1353 24.8131 92.5433 15.0578 27.0958 38.3424 10.4242 33.9078 18.2453 53.3348 98.0857 3.3908 2.2779 5.7417 0.4843 1.8552 1.7662 103.1852 35 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.03 0.00 0.00 0.12 0.00 0.00 0.11 0.00 0.00 0.17 0.00 0.00 0.41 0.00 0.00 0.19 0.00 0.00 -0.18 0.00 0.00 -0.18 0.00 0.00 -0.18 0.00 0.00 -0.27 0.00 0.00 -0.25 0.00 0.00 -0.06 0.00 0.00 -0.08 0.00 0.00 -0.30 0.00 0.00 -0.20 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 -0.18 0.00 0.00 -0.07 0.00 0.00 -0.18 0.00 0.00 -0.18 0.00 0.00 0.05 0.00 0.00 -0.39 0.00 0.00 -0.23 0.00 0.00 -0.17 0.00 0.00 0.15 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