Gaussian 09 GINC-KIMIK2031 CBGUSER 000258748 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 357.9638999999998 0 1 AuxInfo=1/0/N:18,16,17,11,12,9,10,13,14,15,5,6,7,8,1,2,4,3/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:27BrBrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;s4s5;s4s6;s5;s6;s7;s8;s3s4;s1s9;s2s10;s11s14;s12s15;s13;s9;s10;s11;s12;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14992.inp" -scrdir="/scratch/" chk=000258748.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000258748 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 79 79 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R29 1 2 3 4 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 14 15 16 17 18 18 18 14 15 13 7 8 13 6 7 9 8 10 11 12 14 19 15 20 16 21 17 22 18 16 17 23 24 25 26 27 1.9103 1.9083 1.212 1.4446 1.4379 1.4353 1.4555 1.4324 1.3928 1.4402 1.3903 1.3962 1.3951 1.397 1.0901 1.3986 1.0911 1.3971 1.0949 1.4002 1.0864 1.4922 1.4024 1.399 1.0929 1.0928 1.1055 1.1015 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 7 7 8 6 6 7 5 5 8 4 4 5 4 4 6 5 5 14 6 6 15 7 7 16 8 8 17 3 3 4 1 1 9 2 2 10 11 11 14 12 12 15 13 13 13 25 25 26 4 4 4 5 5 5 6 6 6 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 18 18 18 8 13 13 7 9 9 8 10 10 5 11 11 6 12 12 14 19 19 15 20 20 16 21 21 17 22 22 4 18 18 9 16 16 10 17 17 14 23 23 15 24 24 25 26 27 26 27 27 106.9992 122.8439 130.1537 107.2847 132.3945 120.3207 107.6225 131.6088 120.7683 109.2377 129.4408 121.3213 108.8531 130.8047 120.3404 117.528 120.7461 121.7259 117.721 120.6654 121.6136 117.8703 121.0327 121.0969 118.4108 122.4844 119.1039 118.3474 123.5799 118.0704 118.7291 118.8094 122.4614 118.9061 119.0065 122.0873 120.4983 119.2678 120.234 120.6695 119.1246 120.2058 109.7924 112.1884 112.8267 106.6871 106.7872 108.2368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 13 13 7 7 13 13 7 7 8 8 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 4 4 5 5 4 4 6 6 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 3 3 3 4 4 4 1 1 9 9 2 2 10 10 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 7 8 8 8 8 13 13 13 13 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 16 16 16 16 17 17 17 17 5 11 5 11 6 12 6 12 3 18 3 18 8 10 8 10 4 11 4 11 14 19 14 19 4 12 4 12 15 20 15 20 16 21 16 21 17 22 17 22 1 16 1 16 2 17 2 17 14 23 14 23 15 24 15 24 25 26 27 25 26 27 11 23 11 23 12 24 12 24 -0.5245 179.6284 178.8853 -0.9618 0.5282 -178.9706 -178.823 1.6781 2.8804 -176.5908 -177.858 2.6707 0.0105 179.7556 -179.8655 -0.1204 0.3193 -179.8189 -179.7868 0.075 179.8356 -0.1539 -0.0273 179.9832 -0.3372 179.2233 179.8846 -0.5549 -179.5487 0.3918 0.1686 -179.8909 179.7668 -0.3071 -0.0642 179.8619 179.9897 0.3391 0.5392 -179.1114 179.9921 -0.0281 -0.0185 179.9613 -179.9003 0.2157 0.1598 -179.7242 0.009 179.9875 -179.917 0.0615 -0.1624 179.8958 179.5003 -0.4415 2.4308 -116.0168 121.411 -178.1277 63.4246 -59.1475 -179.9821 0.0397 0.0382 -179.9401 179.8913 -0.1675 -0.2247 179.7164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 162 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 27 27 27 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= 7750 NPrTT= 39156 LenC2= 7262 LenP2D= 24440. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T EigKep= 3.89D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00867 0.01160 0.01286 0.01434 0.01589 0.01679 0.01724 0.01763 0.01809 0.02083 0.02094 0.02100 0.02102 0.02103 0.02107 0.02124 0.02130 0.02145 0.02149 0.02158 0.02168 0.03581 0.07060 0.07761 0.14135 0.14459 0.16000 0.16000 0.16006 0.16012 0.16032 0.16066 0.16268 0.17791 0.18075 0.19809 0.22391 0.22506 0.22892 0.23521 0.24635 0.24816 0.24963 0.25000 0.25012 0.25058 0.27628 0.32517 0.33070 0.33130 0.33585 0.33696 0.33934 0.34308 0.34485 0.34501 0.34717 0.34891 0.35245 0.36529 0.38426 0.38710 0.40710 0.41931 0.42522 0.43457 0.43644 0.45475 0.45786 0.46101 0.46271 0.46663 0.48938 0.55995 0.83763 RFO step: Lambda=-1.12198084D-06. 1 2 3 0.00139826 0.00000168 0.00000000 0.00000147 0.00000113 0.00000113 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 R29 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 A47 A48 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 3.71098 3.70637 2.38289 2.72278 2.72270 2.69095 2.75360 2.69850 2.66793 2.71037 2.66640 2.66649 2.66822 2.65723 2.06605 2.65617 2.06613 2.67095 2.05800 2.67070 2.05707 2.86926 2.67518 2.67162 2.06632 2.06624 2.07767 2.08694 2.08681 1.87824 2.14212 2.26282 1.87706 2.29671 2.10941 1.88107 2.28609 2.11603 1.89802 2.27241 2.11275 1.89039 2.30135 2.09145 2.05116 2.11801 2.11401 2.05750 2.11227 2.11342 2.05917 2.11381 2.11020 2.07524 2.15145 2.05649 2.09498 2.11364 2.07457 2.07734 2.07515 2.13070 2.08236 2.07697 2.12385 2.10318 2.08591 2.09410 2.10229 2.08502 2.09587 1.86905 1.94975 1.95124 1.89797 1.89770 1.89675 0.00036 -3.13999 3.14103 0.00068 -0.00063 3.14025 -3.14122 -0.00034 0.00257 -3.13856 -3.14016 0.00189 -0.00044 -3.14093 3.13969 -0.00080 0.00005 3.14053 -3.14027 0.00021 -3.13970 0.00099 0.00026 3.14096 0.00066 -3.14032 3.14128 0.00030 3.13999 -0.00087 -0.00038 -3.14124 3.13978 -0.00151 -0.00044 3.14145 -3.14101 0.00014 -0.00019 3.14095 3.13990 -0.00052 -0.00080 -3.14121 -3.13994 0.00037 0.00092 3.14122 0.00019 -3.14135 3.14148 -0.00006 0.00018 -3.14156 -3.14099 0.00046 -0.00062 -2.07699 2.07626 3.14050 1.06414 -1.06580 -3.14012 0.00142 0.00029 -3.14135 3.14003 -0.00142 -0.00027 3.14147 0.00000 -0.00002 0.00033 0.00017 -0.00008 -0.00003 -0.00005 0.00006 0.00003 -0.00006 0.00003 0.00013 0.00001 -0.00004 0.00004 0.00000 0.00003 0.00004 -0.00007 0.00000 0.00004 0.00002 0.00002 0.00006 0.00001 0.00001 0.00002 -0.00002 0.00006 -0.00004 0.00040 -0.00036 0.00001 -0.00006 0.00005 0.00002 0.00001 -0.00003 -0.00005 0.00013 -0.00008 0.00006 -0.00013 0.00006 0.00000 0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00030 -0.00010 -0.00021 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00004 0.00001 0.00003 0.00000 0.00000 -0.00007 0.00001 0.00005 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00003 0.00002 0.00004 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00006 0.00005 0.00044 0.00016 -0.00015 -0.00021 -0.00009 0.00005 0.00005 -0.00011 0.00008 0.00012 0.00003 -0.00019 -0.00005 -0.00021 -0.00004 -0.00004 -0.00008 -0.00007 0.00003 0.00015 -0.00008 0.00000 -0.00002 -0.00004 -0.00007 -0.00008 0.00000 -0.00005 0.00074 -0.00069 0.00003 -0.00027 0.00024 -0.00002 -0.00009 0.00011 -0.00007 0.00028 -0.00022 0.00011 -0.00008 -0.00003 -0.00023 0.00019 0.00004 -0.00020 0.00014 0.00006 0.00003 0.00013 -0.00017 0.00000 0.00014 -0.00014 0.00042 -0.00053 0.00013 -0.00007 -0.00013 0.00020 -0.00006 -0.00016 0.00022 -0.00002 0.00002 0.00000 -0.00010 0.00006 0.00004 -0.00012 -0.00027 -0.00051 0.00028 0.00051 0.00015 0.00008 0.00007 0.00023 0.00022 -0.00011 0.00003 -0.00027 -0.00013 -0.00031 0.00010 -0.00013 0.00028 -0.00005 0.00001 0.00002 0.00008 -0.00002 -0.00001 -0.00008 -0.00007 -0.00009 -0.00001 -0.00001 0.00006 0.00010 -0.00002 0.00004 -0.00008 -0.00001 0.00001 0.00005 0.00008 0.00012 0.00019 0.00011 0.00018 -0.00010 -0.00001 0.00006 0.00015 0.00004 0.00005 -0.00003 -0.00002 0.00000 -0.00001 -0.00002 -0.00004 -0.00007 -0.00007 -0.00014 -0.00014 -0.00002 0.00000 -0.00010 -0.00008 0.00050 0.00039 0.00076 0.00008 -0.00002 0.00034 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00008 0.00004 0.00013 -0.00020 -0.00001 -0.00003 0.00004 -0.00003 0.00001 0.00008 0.00005 0.00014 0.00015 0.00019 0.00012 0.00011 -0.00002 0.00008 0.00003 0.00003 0.00016 0.00013 0.00005 0.00007 0.00009 0.00003 0.00016 -0.00002 0.00003 -0.00001 -0.00002 0.00014 -0.00012 0.00007 0.00007 -0.00014 0.00002 -0.00015 0.00013 -0.00006 -0.00012 0.00018 0.00013 -0.00004 -0.00010 0.00011 -0.00004 -0.00007 -0.00003 -0.00015 0.00018 -0.00006 -0.00006 0.00012 0.00019 0.00001 -0.00020 -0.00002 0.00012 -0.00009 -0.00003 0.00010 -0.00007 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00004 -0.00007 0.00030 0.00017 -0.00012 -0.00016 -0.00013 -0.00055 -0.00023 0.00001 0.00033 0.00065 0.00087 0.00004 0.00026 0.00110 0.00202 0.00179 0.00272 0.00017 -0.00011 0.00016 -0.00012 0.00024 -0.00005 0.00024 -0.00005 0.00006 0.00002 0.00005 0.00002 -0.00051 -0.00069 -0.00026 -0.00045 0.00048 0.00019 0.00017 -0.00012 -0.00029 -0.00023 0.00007 0.00012 0.00020 0.00018 0.00044 0.00042 -0.00016 -0.00009 -0.00013 -0.00005 -0.00028 0.00012 0.00000 0.00040 -0.00010 0.00015 -0.00016 0.00010 -0.00017 -0.00004 -0.00015 -0.00003 0.00032 0.00034 0.00018 -0.00062 -0.00060 -0.00076 0.00019 -0.00007 0.00012 -0.00014 0.00028 0.00016 -0.00011 -0.00024 0.00008 0.00003 0.00051 0.00020 -0.00001 -0.00041 -0.00010 0.00003 0.00009 -0.00014 0.00010 0.00020 0.00008 -0.00005 0.00010 -0.00002 0.00007 0.00007 -0.00011 0.00001 0.00006 0.00018 0.00008 0.00013 0.00003 0.00003 0.00002 -0.00004 0.00016 -0.00007 0.00077 -0.00070 0.00001 -0.00012 0.00012 0.00005 -0.00002 -0.00003 -0.00004 0.00013 -0.00009 0.00006 -0.00020 0.00015 -0.00010 0.00015 -0.00005 -0.00010 0.00011 -0.00001 0.00000 -0.00002 0.00001 -0.00006 0.00008 -0.00001 0.00060 -0.00052 -0.00009 -0.00009 -0.00001 0.00010 -0.00009 -0.00006 0.00015 -0.00004 0.00002 0.00001 -0.00011 0.00003 0.00008 -0.00019 0.00003 -0.00035 0.00016 0.00036 0.00002 -0.00047 -0.00016 0.00024 0.00055 0.00054 0.00090 -0.00024 0.00013 0.00079 0.00212 0.00167 0.00300 0.00012 -0.00010 0.00018 -0.00003 0.00022 -0.00006 0.00016 -0.00012 -0.00003 0.00001 0.00004 0.00008 -0.00041 -0.00072 -0.00022 -0.00053 0.00046 0.00020 0.00022 -0.00004 -0.00016 -0.00004 0.00018 0.00031 0.00010 0.00017 0.00050 0.00057 -0.00012 -0.00004 -0.00016 -0.00008 -0.00028 0.00010 -0.00002 0.00036 -0.00017 0.00008 -0.00030 -0.00005 -0.00019 -0.00005 -0.00025 -0.00011 0.00082 0.00073 0.00094 -0.00053 -0.00062 -0.00041 0.00018 -0.00007 0.00010 -0.00015 0.00026 0.00012 -0.00012 -0.00026 3.71106 3.70640 2.38340 2.72297 2.72269 2.69054 2.75350 2.69853 2.66802 2.71023 2.66650 2.66669 2.66830 2.65717 2.06614 2.65616 2.06621 2.67102 2.05789 2.67071 2.05713 2.86944 2.67526 2.67175 2.06635 2.06627 2.07769 2.08690 2.08697 1.87817 2.14289 2.26212 1.87707 2.29659 2.10953 1.88112 2.28607 2.11600 1.89798 2.27255 2.11266 1.89044 2.30114 2.09160 2.05106 2.11816 2.11396 2.05740 2.11238 2.11341 2.05917 2.11379 2.11022 2.07518 2.15153 2.05648 2.09558 2.11312 2.07448 2.07724 2.07514 2.13080 2.08227 2.07691 2.12401 2.10315 2.08593 2.09411 2.10218 2.08505 2.09595 1.86886 1.94977 1.95089 1.89813 1.89806 1.89677 -0.00011 -3.14015 3.14127 0.00123 -0.00009 3.14115 -3.14145 -0.00021 0.00336 -3.13643 -3.13850 0.00489 -0.00032 -3.14103 3.13987 -0.00083 0.00026 3.14047 -3.14011 0.00010 -3.13973 0.00100 0.00031 3.14104 0.00026 -3.14104 3.14107 -0.00022 3.14045 -0.00067 -0.00016 -3.14128 3.13961 -0.00155 -0.00026 -3.14142 -3.14090 0.00031 0.00031 3.14152 3.13978 -0.00055 -0.00096 -3.14129 -3.14022 0.00047 0.00090 3.14158 0.00002 -3.14127 3.14119 -0.00010 -0.00001 3.14158 -3.14124 0.00035 0.00019 -2.07626 2.07720 3.13997 1.06352 -1.06621 -3.13994 0.00135 0.00040 -3.14150 3.14030 -0.00129 -0.00039 3.14120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000400 0.000070 0.005878 0.001398 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.047178e-06 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 R29 1 2 3 4 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 14 15 16 17 18 18 18 14 15 13 7 8 13 6 7 9 8 10 11 12 14 19 15 20 16 21 17 22 18 16 17 23 24 25 26 27 1.9638 1.9613 1.261 1.4408 1.4408 1.424 1.4571 1.428 1.4118 1.4343 1.411 1.411 1.412 1.4061 1.0933 1.4056 1.0934 1.4134 1.089 1.4133 1.0886 1.5183 1.4156 1.4138 1.0935 1.0934 1.0995 1.1044 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 A47 A48 7 7 8 6 6 7 5 5 8 4 4 5 4 4 6 5 5 14 6 6 15 7 7 16 8 8 17 3 3 4 1 1 9 2 2 10 11 11 14 12 12 15 13 13 13 25 25 26 4 4 4 5 5 5 6 6 6 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 18 18 18 8 13 13 7 9 9 8 10 10 5 11 11 6 12 12 14 19 19 15 20 20 16 21 21 17 22 22 4 18 18 9 16 16 10 17 17 14 23 23 15 24 24 25 26 27 26 27 27 107.6152 122.7346 129.6501 107.5475 131.592 120.8604 107.7772 130.9832 121.2396 108.7488 130.1996 121.0515 108.3112 131.8574 119.8314 117.5228 121.3533 121.1239 117.8859 121.0243 121.0898 117.9818 121.1124 120.9057 118.9026 123.2691 117.8283 120.0335 121.1025 118.864 119.0226 118.8975 122.0799 119.3106 119.0015 121.6879 120.5036 119.5136 119.9828 120.4526 119.4628 120.0847 107.0886 111.7122 111.7977 108.7459 108.7302 108.676 -DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -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 = -0.0001|-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 8 8 13 13 7 7 13 13 7 7 8 8 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 4 4 5 5 4 4 6 6 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 3 3 3 4 4 4 1 1 9 9 2 2 10 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 7 7 7 7 8 8 8 8 13 13 13 13 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 16 16 16 16 17 17 17 5 11 5 11 6 12 6 12 3 18 3 18 8 10 8 10 4 11 4 11 14 19 14 19 4 12 4 12 15 20 15 20 16 21 16 21 17 22 17 22 1 16 1 16 2 17 2 17 14 23 14 23 15 24 15 24 25 26 27 25 26 27 11 23 11 23 12 24 12 0.0205 -179.9082 179.9676 0.0389 -0.0362 179.9229 -179.9784 -0.0193 0.1475 -179.826 -179.9179 0.1085 -0.0252 -179.9621 179.891 -0.046 0.0028 179.9393 -179.9242 0.0123 -179.8918 0.0568 0.0151 179.9637 0.0379 -179.927 179.9823 0.0174 179.908 -0.0499 -0.0219 -179.9797 179.896 -0.0867 -0.0252 -180.0079 -179.9664 0.008 -0.0111 179.9632 179.9029 -0.0296 -0.0458 -179.9783 -179.905 0.0209 0.0528 179.9788 0.011 -179.9861 179.9938 -0.0034 0.0102 180.0021 -179.9656 0.0263 -0.0357 -119.0026 118.961 179.9376 60.9707 -61.0657 -179.9157 0.0815 0.0169 -179.986 179.9107 -0.0811 -0.0155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 357.9638999999998 AuxInfo=1/0/N:18,16,17,11,12,9,10,13,14,15,5,6,7,8,1,2,4,3/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:27BrBrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;s4s5;s4s6;s5;s6;s7;s8;s3s4;s1s9;s2s10;s11s14;s12s15;s13;s9;s10;s11;s12;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.639666 0.000000 6.971898 8.334093 0.000000 6.097638 6.101780 2.276177 0.000000 4.150372 5.455021 4.191256 2.345702 0.000000 5.462899 4.150284 4.584303 2.341004 1.455526 0.000000 4.671740 6.469040 2.798724 1.444630 1.432396 2.325776 0.000000 6.478424 4.685708 3.649714 1.437917 2.337117 1.440236 2.317146 0.000000 2.857740 6.068038 5.217185 3.661391 1.392819 2.606189 2.450730 3.711950 0.000000 6.070687 2.859717 5.928048 3.657032 2.595942 1.390278 3.695791 2.460854 3.317829 0.000000 4.180219 7.806154 2.793104 2.568854 2.465838 3.657984 1.396193 3.686774 2.861354 4.983515 0.000000 7.809269 4.181894 4.465692 2.576006 3.660562 2.459789 3.691180 1.395116 4.990370 2.856219 5.032509 0.000000 7.120722 7.245067 1.211996 1.435300 3.715822 3.748782 2.529061 2.605645 4.948150 5.009446 3.112718 3.275549 0.000000 1.910341 7.461297 5.171867 4.188684 2.385421 3.804361 2.761627 4.653277 1.397020 4.682649 2.430482 6.019362 5.229561 0.000000 7.466123 1.908300 6.426747 4.195144 3.802157 2.387051 4.649055 2.777649 4.686797 1.398618 6.020037 2.432268 5.348719 6.025866 0.000000 2.863227 8.226729 4.163878 3.785389 2.793935 4.221733 2.392692 4.658615 2.453850 5.370186 1.397103 6.051022 4.497287 1.402372 6.593656 0.000000 8.228276 2.861448 5.829246 3.793131 4.219947 2.788861 4.658517 2.401166 5.373285 2.447873 6.050810 1.400159 4.655292 6.591226 1.398987 6.886709 0.000000 8.524251 7.255075 2.386670 2.510451 4.837935 4.468018 3.863828 3.072919 6.170481 5.504085 4.596120 3.074995 1.492198 6.618104 5.462951 5.971243 4.440493 0.000000 2.983768 5.655917 6.240319 4.508780 2.163485 2.934725 3.445230 4.264655 1.090093 3.174233 3.951441 5.393791 5.869736 2.177522 4.569006 3.445069 5.502601 6.991312 0.000000 5.653248 2.986463 6.728204 4.501454 2.917140 2.161169 4.241438 3.454909 3.164939 1.091082 5.382414 3.947298 5.907558 4.558953 2.178628 5.494787 3.440212 6.524573 2.669492 0.000000 5.037677 8.629924 2.166929 2.883871 3.462959 4.497138 2.173570 4.223766 3.956274 5.869127 1.094922 5.459095 2.889420 3.428857 6.783661 2.175066 6.624647 4.353646 5.046361 6.367532 0.000000 8.650846 5.009764 4.331697 2.923324 4.517090 3.462061 4.259721 2.180531 5.890764 3.942149 5.490802 1.086421 3.127195 6.803588 3.408014 6.651991 2.149541 2.444409 6.386800 5.033169 5.720007 0.000000 2.964466 9.312323 4.655144 4.704488 3.886656 5.312944 3.385729 5.690386 3.436638 6.458279 2.153889 7.074454 5.210322 2.168985 7.686472 1.092883 7.957917 6.701170 4.339451 6.546126 2.496967 7.614213 0.000000 9.313872 2.964050 6.592670 4.712079 5.311140 3.881563 5.691224 3.390905 6.461233 3.432175 7.074038 2.155023 5.388311 7.683945 2.165579 7.957635 1.092812 4.900725 6.553810 4.336524 7.584440 2.460489 9.022000 0.000000 9.243076 8.332681 2.537455 3.432318 5.776637 5.530557 4.662724 4.158675 7.059629 6.601986 5.156470 4.154394 2.136830 7.360366 6.559267 6.553395 5.497314 1.105527 7.939927 7.613105 4.691311 3.425261 7.155130 5.874682 0.000000 8.812723 6.944369 3.100316 2.857127 5.023935 4.495804 4.212337 3.120276 6.367688 5.399452 5.054620 2.900625 2.163630 6.919766 5.231321 6.380328 4.157258 1.101461 7.114216 6.433861 4.911977 2.224305 7.156554 4.530392 1.770513 0.000000 8.865418 6.836945 3.134254 2.836890 5.025029 4.452192 4.231128 3.042247 6.386435 5.335777 5.106400 2.739746 2.171035 6.963658 5.127059 6.438968 4.010272 1.100948 7.123327 6.386435 4.975654 1.976961 7.228829 4.358327 1.771252 1.784457 0.000000 0.3027502 0.1322860 0.0921200 -9.96509 -9.96428 -9.94031 -9.93621 -9.93453 -9.93392 -9.93317 -9.92943 -9.92484 -9.92408 -9.92041 -1.01274 -0.91706 -0.82062 -0.81589 -0.77208 -0.76550 -0.73448 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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 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 N 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 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0.51234 0.23538 0.51276 0.23776 0.50242 0.22797 0.50475 0.24106 0.50712 0.24803 2.5570 -2.1255 -0.0694 3.3258 -125.0189 -120.4351 -126.3037 -9.6458 -0.9766 0.2615 -1.0996 3.4841 -2.3845 -9.6458 -0.9766 0.2615 0.5866 -148.1289 10.8116 38.9998 -95.2173 -0.0482 0.7444 -58.6099 6.6947 4.1036 -5805.1303 -3405.4013 -173.8282 33.4844 31.9172 -94.8645 -106.3182 39.2483 -112.1607 -1596.1092 -1066.4140 -619.9548 -31.2332 0.6285 8.6543 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 0 357.9638999999998 AuxInfo=1/0/N:18,16,17,11,12,9,10,13,14,15,5,6,7,8,1,2,4,3/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:27BrBrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;s4s5;s4s6;s5;s6;s7;s8;s3s4;s1s9;s2s10;s11s14;s12s15;s13;s9;s10;s11;s12;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.717121 0.000000 7.087463 8.472752 0.000000 6.177307 6.189356 2.327060 0.000000 4.228936 5.528606 4.225875 2.331903 0.000000 5.533814 4.230945 4.625913 2.330555 1.457141 0.000000 4.757716 6.553670 2.836792 1.440832 1.427986 2.327467 0.000000 6.558536 4.773405 3.700264 1.440793 2.335927 1.434265 2.325583 0.000000 2.917698 6.118400 5.272951 3.671105 1.411807 2.616809 2.469938 3.726389 0.000000 6.121806 2.919184 5.994152 3.672104 2.609791 1.410997 3.715130 2.479341 3.319727 0.000000 4.257374 7.898787 2.831221 2.586807 2.471612 3.672237 1.411048 3.711894 2.880003 5.011155 0.000000 7.897702 4.254283 4.537891 2.604701 3.672752 2.462834 3.718457 1.411962 5.012924 2.868474 5.078534 0.000000 7.198161 7.323770 1.260970 1.423987 3.691985 3.725893 2.514492 2.592674 4.950301 5.012640 3.123924 3.291912 0.000000 1.963766 7.522597 5.236319 4.215261 2.409391 3.825523 2.794151 4.683348 1.406143 4.696818 2.456221 6.061549 5.252041 0.000000 7.525916 1.961327 6.512175 4.230073 3.825128 2.412839 4.683404 2.812290 4.698921 1.405586 6.065521 2.453850 5.373322 6.052784 0.000000 2.923570 8.308859 4.217381 3.813328 2.810882 4.243362 2.420797 4.691605 2.468948 5.395341 1.413405 6.102019 4.522475 1.415644 6.635258 0.000000 8.310198 2.921346 5.914088 3.831392 4.243943 2.808512 4.696053 2.433087 5.397578 2.462128 6.104337 1.413275 4.682893 6.633521 1.413762 6.941226 0.000000 8.632493 7.353673 2.423523 2.533882 4.847924 4.474250 3.883408 3.084194 6.204722 5.534043 4.636528 3.099591 1.518347 6.672073 5.508530 6.026211 4.479243 0.000000 3.026561 5.691580 6.300225 4.520971 2.189694 2.952083 3.467634 4.281045 1.093305 3.172942 3.973285 5.413101 5.873279 2.182162 4.573260 3.460539 5.520946 7.026275 0.000000 5.687695 3.030805 6.792132 4.514962 2.934693 2.185535 4.259634 3.474057 3.161171 1.093351 5.404858 3.961822 5.909584 4.563128 2.181337 5.511445 3.454843 6.556001 2.661340 0.000000 5.105782 8.727841 2.205650 2.908631 3.463129 4.508861 2.182925 4.251561 3.969048 5.897223 1.089048 5.512421 2.918669 3.447259 6.833514 2.182877 6.684638 4.405834 5.062325 6.388612 0.000000 8.760101 5.068727 4.426310 2.974989 4.541504 3.471850 4.305686 2.205650 5.928479 3.955896 5.560188 1.088554 3.176157 6.865903 3.423063 6.726467 2.149104 2.489318 6.417777 5.049117 5.802050 0.000000 3.011725 9.393088 4.709882 4.737292 3.904207 5.335279 3.415161 5.726035 3.451306 6.483186 2.171648 7.129602 5.245879 2.178719 7.728709 1.093451 8.015188 6.764180 4.353306 6.561040 2.511494 7.695733 0.000000 9.394732 3.012654 6.682000 4.754791 5.335767 3.901859 5.730758 3.423904 6.485496 3.446728 7.130795 2.170946 5.424778 7.726924 2.178080 8.014594 1.093407 4.945820 6.570920 4.350940 7.650056 2.459263 9.082387 0.000000 9.299607 8.438499 2.492969 3.416981 5.747046 5.512946 4.633503 4.152630 7.051153 6.617877 5.137038 4.185374 2.120203 7.363325 6.605707 6.550399 5.547580 1.099455 7.936732 7.626307 4.680844 3.490523 7.158457 5.944267 0.000000 8.936129 6.983727 3.152808 2.863689 5.027877 4.474400 4.234641 3.087069 6.402269 5.391481 5.113855 2.838720 2.183036 6.985981 5.219504 6.455992 4.117435 1.104363 7.144602 6.435509 4.988599 2.138930 7.246492 4.486713 1.791322 0.000000 8.942710 6.985110 3.153484 2.865612 5.031257 4.476499 4.238052 3.088163 6.406700 5.393258 5.118302 2.838074 2.184047 6.991364 5.220370 6.461357 4.117091 1.104293 7.149005 6.437804 4.992724 2.136374 7.252242 4.485490 1.791090 1.794467 0.000000 0.2929267 0.1300714 0.0901268 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= 197 197 198 198 198 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7750 NPrTT= 39156 LenC2= 7258 LenP2D= 24369. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T EigKep= 4.27D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 27 MxSgA2= 27. 1 Closed 1 1 1 -694.463427055448 -694.384388458396 0.079038597052 -694.665347244145 -0.280958785749 -694.707530855493 -0.042183611348 -694.758668558741 -0.051137703248 -694.761428238804 -0.002759680063 -694.761810146281 -0.000381907478 -694.761867200361 -0.000057054079 -694.761870703480 -0.000003503119 -694.761871085061 -0.000000381582 -694.761871106291 -0.000000021230 -694.761871112341 -0.000000006049 -694.761871112467 -0.000000000126 -694.761871112542 -0.000000000076 -694.761871112583 -0.000000000041 -694.761871113 15 6.743327489509e+02 -3.901305403780e+03 1.384225595087e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216254. IVT= 141004 IEndB= 141004 NGot= 939524096 MDV= 737368043 LenX= 737368043 LenY= 737327602 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.00599312e+00 -8.36245363e-01 -2.73049847e-02 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 35 35 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.013717082 0.014598632 0.001328812 0.014028750 0.014448912 0.001004742 -0.061200512 -0.035223850 -0.003772842 0.002444533 0.009298108 0.000789193 0.008662592 -0.015839262 -0.001387958 -0.009104597 -0.015399324 -0.001064884 0.013241021 -0.002693280 -0.000438872 -0.013205907 0.000758213 0.000646917 0.001711576 0.008611942 0.000697302 0.000700086 0.009186524 0.000687074 -0.003623810 -0.015902288 -0.001175240 0.002356633 -0.007881042 -0.000617833 0.044809381 0.038520633 0.002965440 0.002265326 -0.000063029 -0.000054834 -0.004150359 0.000870799 0.000172966 -0.010940266 -0.001268364 0.000102817 0.011103943 -0.004907152 -0.000686115 0.013646805 -0.016105493 -0.001069432 -0.000803168 0.002686919 0.000219682 0.000846986 0.001966549 0.000103968 0.000831121 0.004542524 0.000299755 0.002503381 0.000199411 0.000776577 -0.000645416 0.000733078 0.000045839 0.000773704 0.000623179 -0.000039605 -0.003812130 0.003909651 0.000160363 0.001274732 0.002862789 0.001834950 0.000002677 0.001465220 -0.001528783 0.061200512 0.012038301 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -694.770414331481 -694.770424604260 -0.000010272779 -694.770422953211 0.000001651049 -694.770424886070 -0.000001932858 -694.770424935184 -0.000000049114 -694.770424942003 -0.000000006819 -694.770424943642 -0.000000001639 -694.770424943700 -0.000000000057 -694.770424943697 0.000000000003 -694.770424944 9 6.737041951678e+02 -3.881633970782e+03 1.374707868308e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216254. IVT= 141004 IEndB= 141004 NGot= 939524096 MDV= 737368043 LenX= 737368043 LenY= 737327602 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= 20100 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 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 -18.768855 -14.086946 -10.037984 -9.979843 -9.978251 -9.972670 -9.969660 -9.946136 -9.942174 -9.941445 -9.940418 -9.939763 -9.935522 -9.931015 -9.926718 -9.925440 -0.986917 -0.919543 -0.816674 -0.811077 -0.768799 -0.760479 -0.733147 -0.710758 -0.700299 -0.682340 -0.673939 -0.616718 -0.591001 -0.566153 -0.551073 -0.535204 -0.496657 -0.466558 -0.466059 -0.446710 -0.442418 -0.425613 -0.423677 -0.417571 -0.411333 -0.403488 -0.401175 -0.383974 -0.372942 -0.358682 -0.355552 -0.350573 -0.348488 -0.333210 -0.329133 -0.320314 -0.288854 -0.284540 -0.265454 -0.263868 -0.260151 -0.240788 -0.233018 -0.222068 -0.213251 -0.094411 -0.080265 -0.059493 -0.057471 -0.051975 -0.026864 -0.022555 0.029806 0.043655 0.044332 0.049208 0.050967 0.055454 0.064659 0.068364 0.073805 0.089305 0.102436 0.107268 0.111283 0.126505 0.129972 0.142123 0.151729 0.154975 0.165821 0.166438 0.174995 0.184694 0.197187 0.205631 0.219867 0.224048 0.228605 0.239468 0.248362 0.251755 0.258844 0.267518 0.273453 0.276412 0.290473 0.297658 0.310413 0.316809 0.335025 0.338687 0.340039 0.340721 0.344446 0.355754 0.357106 0.357786 0.361425 0.372920 0.375603 0.378140 0.380702 0.388405 0.397287 0.404428 0.411430 0.418043 0.424587 0.430321 0.431047 0.450957 0.451162 0.458231 0.459765 0.472808 0.475787 0.480708 0.502440 0.518959 0.529861 0.534344 0.568705 0.580846 0.586648 0.606623 0.611071 0.613495 0.647900 0.660236 0.678072 0.699743 0.701830 0.725936 0.741094 0.753127 0.771453 0.821633 0.837360 0.851670 0.877764 0.895032 0.932854 0.955886 0.964521 0.970578 0.982513 1.002197 1.023408 1.043869 1.064528 1.080878 1.091983 1.102052 1.144787 1.157469 1.190624 1.208005 1.236626 1.256681 1.311412 1.368281 1.391493 1.432250 1.470131 1.654315 7.446903 7.883652 22.241531 22.391469 22.419091 22.502639 22.550372 22.564025 22.600041 22.607040 22.635211 22.671318 22.682245 22.719670 22.752959 22.794639 31.494364 41.522152 29.116911 22.045144 15.958172 15.954068 15.956962 15.957033 15.953654 15.951707 15.954079 15.951376 15.953621 15.954729 15.953685 15.954868 15.954140 15.954239 2.416251 2.015848 1.462014 1.417840 1.154295 0.973394 1.321826 1.495575 1.538133 1.612152 1.572644 1.509630 1.674305 1.610451 1.473957 1.419348 1.401352 1.346151 1.483835 1.359604 1.104206 1.350225 1.348015 1.443017 1.363797 1.274991 1.010162 1.524363 1.726224 1.052984 1.379946 1.127279 1.270598 1.451627 1.463796 1.361319 0.975365 1.201305 0.758025 1.009737 0.763069 1.078250 2.404426 1.220893 1.405490 1.566876 1.686270 1.532972 1.447587 1.445724 1.536451 1.849638 0.362987 0.356657 0.387365 0.376505 0.250944 0.359504 1.125344 1.583883 1.596513 1.408790 1.309928 1.837961 1.803920 1.263339 1.464667 1.120280 1.572411 1.300784 1.484908 1.097815 1.511193 1.284932 1.721937 1.492648 1.693795 1.100113 1.569308 1.456871 1.228031 1.451312 1.532570 1.330246 1.276291 1.273715 1.338219 1.661161 1.296270 1.491562 1.738210 1.835693 1.747975 1.382341 1.795393 1.911132 1.458690 1.954168 1.843804 1.809311 1.431522 1.484227 1.894639 1.612944 2.269081 2.271162 1.752500 1.463088 1.689284 1.368621 2.024405 1.230737 2.180742 1.092833 1.921744 2.556511 1.451004 2.847765 1.540478 2.213244 1.474185 2.124385 2.950351 2.620429 2.404187 2.976839 2.297252 2.608563 1.996375 2.288511 2.807440 2.346655 1.926909 2.377698 2.143382 2.616626 2.442352 2.384825 2.297025 2.282503 2.905129 2.889209 2.888031 2.874951 2.871066 2.935305 2.921032 2.861491 2.784855 3.031733 2.540238 2.700829 3.082636 2.841500 2.875011 2.872800 2.883393 3.057361 2.709276 2.825926 2.740279 2.850276 2.973090 3.043554 4.101304 5.037833 3.359860 3.466204 57.401421 57.404065 57.401651 57.402906 57.403855 57.399569 57.388240 57.411210 57.400697 57.400868 57.400273 57.392922 57.385822 57.382400 80.071568 105.845344 6.737041951678D+02 PT1766.500S 2018-02-21T20:46:57.000+01:00 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 27 Br Br O N C C C C C C C C C C C C C C H H H H H H H H H 0.016717 0.022063 -0.205230 -0.295082 0.186859 0.199514 0.224933 0.221612 -0.328127 -0.337582 -0.299410 -0.259784 0.222121 -0.261638 -0.256996 -0.172073 -0.217942 -0.817200 0.261463 0.263763 0.312855 0.248762 0.252276 0.249486 0.269610 0.254180 0.244848 0.00000 -9.97267 -9.96966 -9.94614 -9.94217 -9.94144 -9.94042 -9.93976 -9.93552 -9.93101 -9.92672 -9.92544 -0.98692 -0.91954 -0.81667 -0.81108 -0.76880 -0.76048 -0.73315 -0.71076 -0.70030 -0.68234 -0.67394 -0.61672 -0.59100 -0.56615 -0.55107 -0.53520 -0.49666 -0.46656 -0.46606 -0.44671 -0.44242 -0.42561 -0.42368 -0.41757 -0.41133 -0.40349 -0.40118 -0.38397 -0.37294 -0.35868 -0.35555 -0.35057 -0.34849 -0.33321 -0.32913 -0.32031 -0.28885 -0.28454 -0.26545 -0.26387 -0.26015 -0.24079 -0.23302 -0.22207 -0.21325 -0.09441 -0.08027 -0.05949 -0.05747 -0.05197 -0.02686 -0.02255 0.02981 0.04366 0.04433 0.04921 0.05097 0.05545 0.06466 0.06836 0.07380 0.08930 0.10244 0.10727 0.11128 0.12650 0.12997 0.14212 0.15173 0.15497 0.16582 0.16644 0.17500 0.18469 0.19719 0.20563 0.21987 0.22405 0.22860 0.23947 0.24836 0.25176 0.25884 0.26752 0.27345 0.27641 0.29047 0.29766 0.31041 0.31681 0.33502 0.33869 0.34004 0.34072 0.34445 0.35575 0.35711 0.35779 0.36142 0.37292 0.37560 0.37814 0.38070 0.38840 0.39729 0.40443 0.41143 0.41804 0.42459 0.43032 0.43105 0.45096 0.45116 0.45823 0.45977 0.47281 0.47579 0.48071 0.50244 0.51896 0.52986 0.53434 0.56870 0.58085 0.58665 0.60662 0.61107 0.61349 0.64790 0.66024 0.67807 0.69974 0.70183 0.72594 0.74109 0.75313 0.77145 0.82163 0.83736 0.85167 0.87776 0.89503 0.93285 0.95589 0.96452 0.97058 0.98251 1.00220 1.02341 1.04387 1.06453 1.08088 1.09198 1.10205 1.14479 1.15747 1.19062 1.20800 1.23663 1.25668 1.31141 1.36828 1.39149 1.43225 1.47013 1.65432 7.44690 7.88365 22.24153 22.39147 22.41909 22.50264 22.55037 22.56403 22.60004 22.60704 22.63521 22.67132 22.68225 22.71967 22.75296 22.79464 31.49436 41.52215 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 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 -18.76886 -14.08695 -10.03798 -9.97984 -9.97825 -9.97267 -9.96966 -9.94614 -9.94217 -9.94144 -9.94042 -9.93976 -9.93552 -9.93101 -9.92672 -9.92544 -0.98692 -0.91954 -0.81667 -0.81108 -0.76880 -0.76048 -0.73315 -0.71076 -0.70030 -0.68234 -0.67394 -0.61672 -0.59100 -0.56615 -0.55107 -0.53520 -0.49666 -0.46656 -0.46606 -0.44671 -0.44242 -0.42561 -0.42368 -0.41757 -0.41133 -0.40349 -0.40118 -0.38397 -0.37294 -0.35868 -0.35555 -0.35057 -0.34849 -0.33321 -0.32913 -0.32031 -0.28885 -0.28454 -0.26545 -0.26387 -0.26015 -0.24079 -0.23302 -0.22207 -0.21325 -0.09441 -0.08027 -0.05949 -0.05747 -0.05197 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0.18372 -0.33463 -0.01267 0.08848 -0.24185 -0.00829 -0.11240 -0.10422 0.15191 0.07213 -0.23501 -0.39373 -0.12647 -0.06577 -0.13823 0.00496 -0.35506 0.11953 -0.15216 -0.15947 -0.11535 -0.01478 -0.07240 -0.00617 -0.15459 0.03088 -0.33905 0.33014 -0.42628 0.10060 -0.00892 0.36179 0.11668 0.15033 0.34005 0.23934 0.20620 -0.10292 0.00449 -0.27454 0.07107 -0.13211 0.39366 -0.09339 -0.97531 0.56737 -0.05423 0.20789 -0.17641 -0.38594 -0.22350 -0.09120 0.25240 -0.36723 -2.03540 0.97501 0.78805 0.63429 0.18007 0.05240 -0.26177 0.17630 -0.05457 -0.24509 0.41199 -0.26050 0.25029 -0.14092 0.33459 0.07304 -0.05903 -0.00371 -0.04666 -0.09950 0.00706 -0.02886 -0.02539 0.01802 -0.12001 -0.02593 -0.00151 0.01068 -0.01167 0.01083 0.00613 -0.02016 0.01459 0.00346 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 N 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 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 H 1S 2S 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 27 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 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 N 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 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 H 1S|2S|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|27 H 1S|2S 1.21428 0.78667 1.17083 1.13205 1.35670 0.37229 0.34231 0.55676 0.02147 0.01732 0.02073 1.21446 0.78761 1.16526 1.13567 1.35822 0.36634 0.34341 0.55578 0.02107 0.01701 0.02031 1.13252 0.85917 0.97408 0.86760 1.10907 1.26847 0.99899 0.25213 0.40290 0.37742 1.15923 0.83095 0.82503 0.75188 0.95953 0.98003 1.13730 0.12347 0.08088 0.42818 1.17427 0.81376 0.74974 0.45440 0.90983 0.91710 0.80815 -0.09966 -0.12126 0.22243 1.17429 0.81376 0.75077 0.45392 0.91443 0.91077 0.80415 -0.09789 -0.13524 0.22657 1.17433 0.81385 0.75858 0.34222 0.88859 0.86952 0.82985 -0.08116 -0.04181 0.21189 1.17432 0.81386 0.75721 0.34987 0.88306 0.87436 0.82993 -0.09514 -0.01709 0.20958 1.17433 0.81398 0.74899 0.55719 0.90068 0.94921 0.78134 0.00667 0.17313 0.21679 1.17433 0.81397 0.74969 0.55963 0.90148 0.95137 0.77692 0.01505 0.17519 0.21344 1.17436 0.81403 0.75327 0.55233 0.89588 0.97018 0.75740 0.01118 0.14875 0.22548 1.17432 0.81404 0.74960 0.53710 0.90135 0.94959 0.78531 -0.02308 0.11918 0.25438 1.17458 0.81411 0.79688 0.25553 0.90729 0.83260 0.72565 0.01921 0.10990 0.15727 1.17452 0.81396 0.74587 0.68401 0.85929 0.84220 0.82364 0.01387 0.01305 0.27163 1.17451 0.81397 0.74470 0.68470 0.85951 0.84421 0.82547 0.00898 0.00956 0.27150 1.17439 0.81406 0.75443 0.54909 0.95381 0.89096 0.76703 0.14071 -0.09939 0.22600 1.17438 0.81405 0.75254 0.55584 0.95092 0.89256 0.77205 0.14326 -0.06558 0.22300 1.17417 0.81427 0.72525 0.73480 0.89318 0.92615 0.92808 0.16969 0.23248 0.19589 0.51182 0.22891 0.51142 0.22658 0.50523 0.17858 0.51756 0.22976 0.51143 0.23649 0.51179 0.23783 0.50434 0.22463 0.50504 0.24993 0.50508 0.24984 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 27 Br Br O N C C C C C C C C C C C C C C H H H H H H H H H 0.008604 0.014859 -0.242366 -0.276489 0.171242 0.184472 0.234156 0.220022 -0.322299 -0.331082 -0.302848 -0.261790 0.206977 -0.242031 -0.237099 -0.171079 -0.213013 -0.793960 0.259268 0.261997 0.316187 0.252683 0.252079 0.250373 0.271030 0.245029 0.245077 0.00000 1.05705036e+00 -7.23721689e-01 -5.57539302e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6868 -1.8395 -0.1417 3.2592 -124.8681 -122.6422 -126.8654 -9.9329 -0.8378 0.4555 -0.0762 2.1497 -2.0735 -9.9329 -0.8378 0.4555 2.0693 -144.4787 9.7721 40.5071 -97.4364 0.7399 0.8172 -60.2794 5.1425 3.6291 -5890.3621 -3542.1297 -172.6373 31.0620 28.5459 -100.5999 -100.2240 32.8283 -107.5845 -1634.5820 -1087.4671 -639.8074 -31.1841 -0.2773 7.7953 0 -694.7704249 7.036E-9 7.325E-5 -0.0566725,1.598267,-1.5415944,-7.3848786,-0.6229208,0.3386868 C01 [X(C14H9Br2N1O1)] 1.0570504 -0.7237217 -0.0557539 @ 0.000010655 0.000005589 0.000001040 -0.000016000 -0.000006991 -0.000002923 -0.000220623 -0.000293178 -0.000010913 0.000021069 -0.000109356 0.000055428 0.000029330 -0.000011244 -0.000002994 -0.000072185 -0.000065209 -0.000009274 0.000080581 0.000059525 -0.000010622 -0.000036941 0.000052769 0.000013254 -0.000021084 0.000014823 0.000004669 0.000018672 0.000017275 0.000009882 -0.000125994 -0.000044271 -0.000000663 -0.000011683 -0.000034795 -0.000017538 0.000287490 0.000313764 -0.000092861 0.000040934 0.000012828 0.000002571 -0.000038834 0.000020470 0.000009042 -0.000024144 0.000008986 -0.000018274 0.000040614 -0.000038209 0.000004860 0.000036720 -0.000063993 0.000120555 -0.000006168 0.000047886 -0.000002646 0.000003237 0.000035845 0.000001114 0.000007182 0.000069410 0.000012548 0.000008001 -0.000041218 -0.000018315 -0.000012767 -0.000002919 0.000000446 0.000012014 -0.000011855 0.000001521 -0.000022549 -0.000017679 0.000013026 -0.000006544 0.000009897 -0.000016354 0.000019019 0.000071852 -0.000046580 357.9638999999998 AuxInfo=1/0/N:18,16,17,11,12,9,10,13,14,15,5,6,7,8,1,2,4,3/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:27BrBrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;s4s5;s4s6;s5;s6;s7;s8;s3s4;s1s9;s2s10;s11s14;s12s15;s13;s9;s10;s11;s12;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000258748 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H9Br2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 357.9638999999998 0 1 AuxInfo=1/0/N:18,16,17,11,12,9,10,13,14,15,5,6,7,8,1,2,4,3/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:27BrBrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;s4s5;s4s6;s5;s6;s7;s8;s3s4;s1s9;s2s10;s11s14;s12s15;s13;s9;s10;s11;s12;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15512.inp" -scrdir="/scratch/" chk=000258748-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000258748 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 79 79 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000332 0.000074 0.012756 0.003089 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.361384e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1138.4514735003 200 458 200 61 61 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 27 27 27 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 0 357.9638999999998 AuxInfo=1/0/N:18,16,17,11,12,9,10,13,14,15,5,6,7,8,1,2,4,3/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:27BrBrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;s4s5;s4s6;s5;s6;s7;s8;s3s4;s1s9;s2s10;s11s14;s12s15;s13;s9;s10;s11;s12;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.717122 0.000000 7.087463 8.472752 0.000000 6.177308 6.189355 2.327060 0.000000 4.228937 5.528606 4.225875 2.331903 0.000000 5.533815 4.230945 4.625913 2.330556 1.457141 0.000000 4.757716 6.553669 2.836793 1.440832 1.427986 2.327467 0.000000 6.558537 4.773405 3.700264 1.440793 2.335927 1.434266 2.325583 0.000000 2.917698 6.118401 5.272952 3.671106 1.411808 2.616810 2.469938 3.726389 0.000000 6.121807 2.919184 5.994152 3.672104 2.609791 1.410997 3.715130 2.479342 3.319728 0.000000 4.257375 7.898787 2.831221 2.586807 2.471611 3.672237 1.411048 3.711894 2.880003 5.011155 0.000000 7.897703 4.254283 4.537891 2.604701 3.672752 2.462834 3.718457 1.411962 5.012924 2.868473 5.078535 0.000000 7.198161 7.323769 1.260971 1.423986 3.691985 3.725893 2.514492 2.592673 4.950301 5.012640 3.123924 3.291912 0.000000 1.963766 7.522597 5.236319 4.215261 2.409391 3.825523 2.794150 4.683348 1.406143 4.696818 2.456221 6.061549 5.252041 0.000000 7.525917 1.961327 6.512175 4.230073 3.825127 2.412839 4.683403 2.812290 4.698921 1.405585 6.065521 2.453849 5.373321 6.052783 0.000000 2.923570 8.308859 4.217380 3.813328 2.810882 4.243362 2.420797 4.691605 2.468948 5.395341 1.413404 6.102018 4.522475 1.415645 6.635258 0.000000 8.310199 2.921346 5.914088 3.831392 4.243943 2.808512 4.696053 2.433087 5.397578 2.462128 6.104337 1.413275 4.682893 6.633521 1.413762 6.941226 0.000000 8.632493 7.353673 2.423523 2.533882 4.847924 4.474251 3.883408 3.084194 6.204723 5.534043 4.636528 3.099592 1.518347 6.672073 5.508530 6.026211 4.479243 0.000000 3.026561 5.691580 6.300225 4.520971 2.189695 2.952083 3.467634 4.281046 1.093305 3.172943 3.973285 5.413102 5.873279 2.182161 4.573261 3.460539 5.520947 7.026275 0.000000 5.687695 3.030805 6.792133 4.514962 2.934693 2.185535 4.259634 3.474058 3.161171 1.093351 5.404858 3.961822 5.909584 4.563128 2.181337 5.511445 3.454843 6.556002 2.661341 0.000000 5.105783 8.727840 2.205649 2.908631 3.463129 4.508861 2.182926 4.251561 3.969049 5.897223 1.089048 5.512421 2.918669 3.447260 6.833514 2.182878 6.684638 4.405834 5.062325 6.388613 0.000000 8.760102 5.068727 4.426310 2.974989 4.541504 3.471850 4.305686 2.205650 5.928480 3.955896 5.560189 1.088554 3.176157 6.865903 3.423063 6.726467 2.149104 2.489319 6.417778 5.049117 5.802050 0.000000 3.011725 9.393088 4.709882 4.737292 3.904207 5.335279 3.415161 5.726035 3.451306 6.483186 2.171648 7.129602 5.245879 2.178720 7.728708 1.093451 8.015189 6.764180 4.353306 6.561040 2.511494 7.695733 0.000000 9.394733 3.012653 6.682001 4.754792 5.335767 3.901860 5.730758 3.423905 6.485497 3.446728 7.130795 2.170946 5.424778 7.726924 2.178080 8.014594 1.093407 4.945821 6.570920 4.350939 7.650057 2.459263 9.082387 0.000000 9.299607 8.438498 2.492968 3.416981 5.747046 5.512947 4.633503 4.152630 7.051153 6.617876 5.137037 4.185374 2.120203 7.363325 6.605707 6.550398 5.547580 1.099455 7.936732 7.626307 4.680843 3.490523 7.158457 5.944268 0.000000 8.936130 6.983727 3.152807 2.863689 5.027877 4.474401 4.234641 3.087069 6.402270 5.391481 5.113855 2.838720 2.183035 6.985980 5.219505 6.455991 4.117435 1.104362 7.144603 6.435509 4.988598 2.138931 7.246492 4.486714 1.791322 0.000000 8.942711 6.985109 3.153484 2.865612 5.031257 4.476500 4.238053 3.088163 6.406701 5.393258 5.118302 2.838074 2.184047 6.991363 5.220370 6.461357 4.117091 1.104292 7.149006 6.437804 4.992724 2.136374 7.252242 4.485490 1.791089 1.794466 0.000000 C14H9Br2NO 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 0 357.9638999999998 AuxInfo=1/0/N:18,16,17,11,12,9,10,13,14,15,5,6,7,8,1,2,4,3/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:27BrBrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;s4s5;s4s6;s5;s6;s7;s8;s3s4;s1s9;s2s10;s11s14;s12s15;s13;s9;s10;s11;s12;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2929267 0.1300714 0.0901268 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= 7750 NPrTT= 39156 LenC2= 7258 LenP2D= 24369. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T EigKep= 4.27D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 197 197 198 198 198 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -694.477901051795 -694.342871027897 0.135030023898 -694.668134931986 -0.325263904089 -694.721651345296 -0.053516413310 -694.765157376472 -0.043506031176 -694.769804978617 -0.004647602145 -694.770357690143 -0.000552711526 -694.770419425452 -0.000061735309 -694.770423990821 -0.000004565369 -694.770424464545 -0.000000473724 -694.770424492759 -0.000000028214 -694.770424502640 -0.000000009881 -694.770424503101 -0.000000000461 -694.770424503224 -0.000000000123 -694.770424503227 -0.000000000004 -694.770424503212 0.000000000015 -694.770424503 16 6.737041214414e+02 -3.881633811148e+03 1.374707791703e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216578. IVT= 141328 IEndB= 141328 NGot= 939524096 MDV= 737367719 LenX= 737367719 LenY= 737327278 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523622 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083590. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 83 vectors produced by pass 0 Test12= 1.01D-14 1.19D-09 XBig12= 7.14D+02 1.57D+01. AX will form 83 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.01D-14 1.19D-09 XBig12= 1.52D+02 1.86D+00. 81 vectors produced by pass 2 Test12= 1.01D-14 1.19D-09 XBig12= 1.61D+00 1.70D-01. 81 vectors produced by pass 3 Test12= 1.01D-14 1.19D-09 XBig12= 1.93D-03 4.08D-03. 74 vectors produced by pass 4 Test12= 1.01D-14 1.19D-09 XBig12= 4.89D-07 5.78D-05. 15 vectors produced by pass 5 Test12= 1.01D-14 1.19D-09 XBig12= 5.03D-11 1.43D-06. 2 vectors produced by pass 6 Test12= 1.01D-14 1.19D-09 XBig12= 7.87D-15 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 417 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.455 2.316 247.452 -0.022 0.024 71.540 556.906 27.514 494.624 -0.062 0.067 108.853 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1972.300S 2018-02-21T20:55:19.000+01:00 -18.76886 -14.08695 -10.03798 -9.97984 -9.97825 -9.97267 -9.96966 -9.94613 -9.94217 -9.94145 -9.94042 -9.93976 -9.93552 -9.93102 -9.92672 -9.92544 -0.98692 -0.91954 -0.81667 -0.81108 -0.76880 -0.76048 -0.73315 -0.71076 -0.70030 -0.68234 -0.67394 -0.61672 -0.59100 -0.56615 -0.55107 -0.53520 -0.49666 -0.46656 -0.46606 -0.44671 -0.44242 -0.42561 -0.42368 -0.41757 -0.41133 -0.40349 -0.40118 -0.38398 -0.37294 -0.35868 -0.35555 -0.35058 -0.34849 -0.33321 -0.32913 -0.32031 -0.28885 -0.28454 -0.26545 -0.26387 -0.26016 -0.24079 -0.23302 -0.22207 -0.21325 -0.09441 -0.08027 -0.05949 -0.05747 -0.05198 -0.02687 -0.02256 0.02980 0.04366 0.04433 0.04920 0.05097 0.05545 0.06466 0.06836 0.07381 0.08930 0.10243 0.10727 0.11128 0.12650 0.12997 0.14212 0.15173 0.15498 0.16582 0.16644 0.17499 0.18469 0.19719 0.20563 0.21986 0.22405 0.22861 0.23946 0.24835 0.25175 0.25884 0.26750 0.27343 0.27641 0.29046 0.29766 0.31041 0.31681 0.33502 0.33868 0.34004 0.34073 0.34444 0.35576 0.35711 0.35778 0.36142 0.37290 0.37561 0.37813 0.38070 0.38841 0.39729 0.40443 0.41142 0.41805 0.42458 0.43030 0.43104 0.45096 0.45115 0.45823 0.45977 0.47280 0.47577 0.48070 0.50245 0.51896 0.52986 0.53434 0.56872 0.58084 0.58665 0.60662 0.61109 0.61349 0.64792 0.66024 0.67808 0.69975 0.70185 0.72594 0.74110 0.75313 0.77144 0.82163 0.83736 0.85168 0.87776 0.89503 0.93285 0.95589 0.96451 0.97056 0.98251 1.00219 1.02339 1.04387 1.06452 1.08086 1.09198 1.10202 1.14479 1.15747 1.19056 1.20801 1.23662 1.25665 1.31140 1.36826 1.39148 1.43224 1.47012 1.65431 7.44690 7.88365 22.24153 22.39147 22.41909 22.50264 22.55037 22.56402 22.60004 22.60704 22.63521 22.67132 22.68224 22.71967 22.75296 22.79464 31.49436 41.52215 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 27 Br Br O N C C C C C C C C C C C C C C H H H H H H H H H 0.008595 0.014858 -0.242381 -0.276558 0.171239 0.184485 0.234208 0.220023 -0.322303 -0.331125 -0.302918 -0.261824 0.207047 -0.242023 -0.237085 -0.171070 -0.213015 -0.793965 0.259279 0.262007 0.316212 0.252708 0.252080 0.250378 0.271034 0.245036 0.245077 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 Br Br O N C C C C C C C C C C C C C C 0.008595 0.014858 -0.242381 -0.276558 0.171239 0.184485 0.234208 0.220023 -0.063023 -0.069119 0.013294 -0.009116 0.207047 -0.242023 -0.237085 0.081010 0.037363 -0.032817 0.00000 -1.06747058e+00 7.10479662e-01 3.61870497e-03 3.06455447e+02 2.31587347e+00 2.47451629e+02 -2.21692820e-02 2.36093866e-02 7.15398781e+01 -2.4523 -0.0003 -0.0001 0.0003 1.2373 2.9222 48.6911 56.7671 70.4147 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 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|A|A|A 48.6429 56.7647 70.4145 72.3518 89.0660 158.8085 188.1016 198.9626 206.9732 220.7618 273.9711 286.8338 300.3201 332.3204 365.2350 396.5414 418.7055 427.1490 455.9528 481.6885 549.6678 564.9995 594.0301 597.4309 602.5032 632.1652 669.3790 707.2320 737.7193 773.4412 805.3239 805.8722 836.2456 873.3480 884.0281 893.9539 947.1745 961.0909 981.0157 1002.5861 1013.7805 1039.3862 1057.5370 1068.3154 1129.0821 1146.9695 1195.6981 1213.0232 1243.8974 1269.6239 1281.2609 1314.4990 1375.2809 1386.3410 1398.1839 1406.3438 1423.4929 1451.3881 1462.6948 1475.5835 1476.0112 1574.9664 1582.2810 1594.6484 1613.3516 1620.1971 2996.4970 3088.1044 3135.2382 3166.2674 3168.3754 3169.4814 3170.9534 3216.1131 3218.1498 3.5836 9.1474 5.3846 31.1697 5.2775 7.6089 7.3204 11.7991 4.4660 16.9665 1.1189 5.6874 5.6432 4.9155 3.9308 6.3784 8.0304 3.2891 2.9882 6.6317 3.3293 5.1672 4.2949 4.3908 3.5223 8.0848 7.6143 6.0214 4.8661 3.3842 7.3284 1.4464 1.4089 4.9939 1.4070 1.6417 1.3442 7.1657 1.3221 2.3260 3.8048 1.6572 1.9924 2.1268 1.6913 1.8153 2.0864 2.3681 2.5690 1.5721 1.4393 5.3605 4.5226 1.2444 7.1614 5.1324 2.8037 2.1304 1.6046 1.0539 2.5115 8.5091 8.0802 7.8488 8.1282 8.1064 1.0380 1.0989 1.0984 1.0930 1.0923 1.0921 1.0917 1.0931 1.0948 0.0050 0.0174 0.0157 0.0961 0.0247 0.1131 0.1526 0.2752 0.1127 0.4872 0.0495 0.2757 0.2999 0.3198 0.3089 0.5909 0.8295 0.3536 0.3660 0.9066 0.5927 0.9719 0.8929 0.9234 0.7533 1.9036 2.0101 1.7745 1.5603 1.1928 2.8003 0.5534 0.5805 2.2442 0.6478 0.7730 0.7105 3.8998 0.7497 1.3775 2.3040 1.0548 1.3128 1.4301 1.2704 1.4070 1.7575 2.0530 2.3420 1.4930 1.3921 5.4573 5.0398 1.4092 8.2485 5.9807 3.3473 2.6441 2.0227 1.3520 3.2237 12.4358 11.9190 11.7594 12.4652 12.5376 5.4913 6.1745 6.3612 6.4563 6.4606 6.4637 6.4675 6.6617 6.6805 0.9354 2.1460 0.0541 0.0039 4.0799 1.2909 0.0008 0.4237 0.0093 1.2403 1.9129 8.7765 0.0414 0.1459 8.8536 4.3743 4.8375 6.0510 0.1890 12.2820 20.0953 10.3075 16.0891 1.0246 6.9336 16.7939 29.8779 14.7502 0.0192 0.0289 49.5848 33.8623 54.8031 12.1889 26.1553 4.2426 0.1022 24.6081 3.4403 38.4413 57.7906 5.6389 16.7438 18.6635 5.9088 2.7117 33.1056 56.7537 14.5972 28.6989 18.7757 415.0916 34.8871 49.3415 26.4977 2.0442 160.5722 161.1511 56.2391 21.8049 18.1570 8.9176 29.2168 38.3900 140.6723 46.6354 2.6027 7.8584 9.4150 0.7178 1.5551 0.6888 1.2742 6.0523 5.1206 35 35 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.06 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 -0.10 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.08 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 -0.11 0.00 0.00 -0.07 0.00 0.00 0.35 0.00 0.00 0.01 0.00 0.00 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