Gaussian 09 GINC-KIMIK2020 CBGUSER 000038712 EM64L-G09RevD.01 5-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 258.0271999999998 0 1 AuxInfo=1/0/N:15,11,14,13,8,9,6,10,7,5,12,1,4,3,2/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:27BrOO1NC3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s7;s1s8s9;s6;s3s4s7;s2;s13;s14;s8;s9;s11;s11;s11;s13;s13;s14;s4;s4;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22681.inp" -scrdir="/scratch/" chk=000038712.chk nprocshared=4 mem=7GB #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 000038712 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 11 11 11 13 13 13 14 14 15 15 10 5 13 12 12 24 25 6 7 8 11 9 12 10 16 10 17 18 19 20 14 21 22 15 23 26 27 1.8903 1.3642 1.4254 1.2368 1.386 1.0151 1.0145 1.3949 1.3949 1.3949 1.4933 1.3949 1.4566 1.3948 1.0878 1.3949 1.0878 1.0956 1.095 1.0944 1.4926 1.0973 1.0954 1.3375 1.0869 1.0846 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 12 12 24 2 2 6 5 5 8 5 5 9 6 6 10 7 7 10 1 1 8 6 6 6 18 18 19 3 3 4 2 2 2 14 14 21 13 13 15 14 14 26 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 13 24 25 25 6 7 7 8 11 11 9 12 12 10 16 16 10 17 17 8 9 9 18 19 20 19 20 20 4 7 7 14 21 22 21 22 22 15 23 23 26 27 27 116.9594 122.184 120.9475 116.8685 119.8645 120.1327 120.0028 119.9971 120.7944 119.2085 119.9963 120.931 119.0726 120.0011 119.9425 120.0562 120.0 119.7628 120.2371 119.9907 120.0067 120.0026 111.4883 111.1141 110.2172 106.6809 108.0089 109.2081 120.6 122.5438 116.8463 108.7462 111.1849 108.7331 111.2369 108.9927 107.8898 123.959 117.3815 118.6592 120.4214 121.5732 118.0053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 5 5 5 24 24 25 25 2 2 7 7 2 2 6 6 5 5 11 11 5 5 5 8 8 8 5 5 12 12 5 5 9 9 6 6 16 16 7 7 17 17 2 2 21 21 22 22 13 13 23 23 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 14 14 14 14 5 5 13 13 13 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 6 7 14 21 22 3 7 3 7 8 11 8 11 9 12 9 12 10 16 10 16 18 19 20 18 19 20 10 17 10 17 3 4 3 4 1 9 1 9 1 8 1 8 15 23 15 23 15 23 26 27 26 27 -90.0352 89.9936 -152.3387 -29.5342 89.1066 179.3518 0.4651 -0.5606 -179.4472 -179.9699 -0.0004 0.0014 179.9708 179.9749 -0.0553 0.0037 179.9736 -0.0019 -179.8731 -179.9718 0.157 -161.7796 -42.9177 78.2831 18.19 137.0519 -101.7473 -0.0084 179.9587 -179.9788 -0.0117 -88.8391 90.0241 91.131 -90.0058 -179.9443 -0.0028 -0.0732 179.8683 179.9494 0.0079 -0.0175 -179.959 120.1474 -60.053 -2.6259 177.1737 -121.4615 58.3381 179.9193 -0.1468 0.1221 -179.944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 133 162 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= 6441 NPrTT= 32467 LenC2= 6091 LenP2D= 20582. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 175 RedAO= T EigKep= 4.45D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00245 0.00497 0.01049 0.01591 0.01655 0.01733 0.01855 0.01913 0.02012 0.02157 0.02159 0.02187 0.02229 0.02261 0.02416 0.02940 0.02975 0.03603 0.04978 0.05828 0.07102 0.07149 0.07355 0.10871 0.13767 0.15311 0.15790 0.15838 0.15960 0.16000 0.16008 0.16028 0.16038 0.16148 0.16384 0.17616 0.18753 0.21241 0.21908 0.22639 0.23260 0.23682 0.24649 0.24987 0.25113 0.25176 0.26346 0.28512 0.32965 0.33479 0.34102 0.34171 0.34254 0.34286 0.34750 0.35072 0.35084 0.35288 0.35458 0.35763 0.36387 0.37630 0.42042 0.43354 0.43879 0.45167 0.45279 0.46590 0.47290 0.47578 0.49566 0.52569 0.58854 0.87487 RFO step: Lambda=-3.23813151D-09. 1 2 0.00067897 0.00000050 0.00000047 0.00000001 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 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 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 3.71546 2.66213 2.84661 2.39561 2.61842 1.92490 1.92777 2.69302 2.68688 2.67611 2.86353 2.68200 2.85789 2.66188 2.06775 2.65597 2.06728 2.08376 2.08659 2.09034 2.83985 2.08558 2.09974 2.56204 2.07719 2.07067 2.07259 2.02427 2.12463 2.06579 2.08466 2.06426 2.10672 2.10712 2.07413 2.09791 2.11079 2.08906 2.11565 2.07804 2.09442 2.08940 2.09935 2.07939 2.09728 2.10592 2.08074 2.08031 2.12213 1.94066 1.92985 1.94525 1.90153 1.88320 1.86074 2.12675 2.15443 2.00147 1.87264 1.88115 1.88478 1.97039 1.93797 1.91366 2.15669 2.02413 2.10224 2.12244 2.11907 2.04168 -1.65847 1.59051 2.83596 -1.32046 0.74570 3.00849 -0.16745 0.00424 3.11148 -3.04597 0.06710 -0.01179 3.10128 3.03696 -0.13676 0.00541 3.11487 0.00506 3.14081 -3.10779 0.02796 -3.01999 -0.90523 1.16121 0.09247 2.20723 -2.00951 0.00773 3.11261 -3.10242 0.00246 -0.85946 2.31710 2.25020 -0.85643 -3.13496 0.00823 0.01251 -3.12748 3.12854 -0.01466 0.02384 -3.11935 2.19622 -0.96232 0.12625 -3.03229 -2.03103 1.09362 3.10196 -0.04004 -0.02197 3.11922 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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 -0.00001 0.00001 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 -0.00001 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 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00008 0.00007 0.00001 0.00001 -0.00004 0.00003 -0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00003 -0.00002 0.00004 -0.00006 -0.00001 0.00003 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00004 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00029 -0.00035 -0.00013 -0.00010 -0.00013 0.00004 0.00007 -0.00001 0.00003 -0.00013 -0.00014 -0.00007 -0.00008 0.00013 0.00020 0.00007 0.00015 0.00003 0.00006 0.00004 0.00007 -0.00179 -0.00181 -0.00185 -0.00180 -0.00182 -0.00186 -0.00003 -0.00002 -0.00010 -0.00010 -0.00006 -0.00010 0.00001 -0.00003 0.00005 0.00001 0.00002 -0.00002 -0.00005 -0.00001 -0.00006 -0.00002 0.00012 0.00013 0.00009 0.00010 0.00013 0.00013 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00004 0.00005 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00006 -0.00005 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00002 0.00002 -0.00003 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00019 -0.00014 -0.00015 -0.00015 -0.00017 0.00004 0.00006 -0.00004 -0.00002 0.00006 0.00012 0.00002 0.00008 -0.00005 0.00002 0.00000 0.00007 -0.00003 -0.00004 -0.00008 -0.00010 -0.00007 -0.00004 -0.00004 -0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00008 -0.00006 0.00007 0.00005 0.00014 0.00012 -0.00002 0.00002 0.00000 0.00003 0.00004 0.00001 0.00002 -0.00001 0.00008 0.00006 0.00005 0.00003 0.00011 0.00009 -0.00001 0.00001 0.00001 0.00002 -0.00005 -0.00001 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00000 0.00002 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00002 -0.00012 0.00012 0.00000 0.00002 -0.00005 0.00003 -0.00003 0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00009 -0.00002 -0.00003 0.00005 -0.00006 -0.00003 0.00006 -0.00002 0.00003 0.00004 0.00002 -0.00001 0.00000 -0.00007 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00048 -0.00049 -0.00028 -0.00025 -0.00030 0.00008 0.00013 -0.00005 0.00000 -0.00007 -0.00002 -0.00005 0.00000 0.00008 0.00022 0.00007 0.00022 0.00000 0.00002 -0.00004 -0.00003 -0.00186 -0.00185 -0.00189 -0.00181 -0.00181 -0.00184 -0.00005 -0.00002 -0.00019 -0.00016 0.00000 -0.00005 0.00015 0.00010 0.00003 0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00004 -0.00003 0.00020 0.00019 0.00014 0.00012 0.00024 0.00023 0.00000 0.00000 0.00001 0.00002 3.71541 2.66212 2.84656 2.39561 2.61844 1.92489 1.92777 2.69303 2.68687 2.67607 2.86352 2.68202 2.85788 2.66191 2.06775 2.65595 2.06728 2.08376 2.08659 2.09033 2.83985 2.08558 2.09976 2.56204 2.07720 2.07067 2.07259 2.02427 2.12465 2.06577 2.08467 2.06415 2.10683 2.10712 2.07415 2.09786 2.11082 2.08902 2.11569 2.07803 2.09442 2.08941 2.09934 2.07943 2.09726 2.10590 2.08075 2.08033 2.12211 1.94064 1.92994 1.94523 1.90150 1.88325 1.86067 2.12671 2.15448 2.00145 1.87267 1.88120 1.88480 1.97037 1.93797 1.91360 2.15670 2.02414 2.10222 2.12242 2.11908 2.04168 -1.65895 1.59002 2.83568 -1.32071 0.74540 3.00857 -0.16732 0.00419 3.11149 -3.04603 0.06708 -0.01184 3.10128 3.03704 -0.13654 0.00548 3.11508 0.00506 3.14082 -3.10783 0.02793 -3.02185 -0.90709 1.15932 0.09065 2.20542 -2.01135 0.00768 3.11259 -3.10261 0.00230 -0.85945 2.31705 2.25034 -0.85634 -3.13493 0.00826 0.01253 -3.12747 3.12853 -0.01466 0.02380 -3.11939 2.19642 -0.96213 0.12639 -3.03216 -2.03078 1.09385 3.10195 -0.04003 -0.02195 3.11924 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.003200 0.000679 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.050830e-08 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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 11 11 11 13 13 13 14 14 15 15 10 5 13 12 12 24 25 6 7 8 11 9 12 10 16 10 17 18 19 20 14 21 22 15 23 26 27 1.9661 1.4087 1.5064 1.2677 1.3856 1.0186 1.0201 1.4251 1.4218 1.4161 1.5153 1.4193 1.5123 1.4086 1.0942 1.4055 1.094 1.1027 1.1042 1.1062 1.5028 1.1036 1.1111 1.3558 1.0992 1.0957 1.0968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 12 12 24 2 2 6 5 5 8 5 5 9 6 6 10 7 7 10 1 1 8 6 6 6 18 18 19 3 3 4 2 2 2 14 14 21 13 13 15 14 14 26 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 13 24 25 25 6 7 7 8 11 11 9 12 12 10 16 16 10 17 17 8 9 9 18 19 20 19 20 20 4 7 7 14 21 22 21 22 22 15 23 23 26 27 27 115.9819 121.7322 118.361 119.4421 118.2736 120.7059 120.7293 118.8388 120.2014 120.9392 119.6941 121.2176 119.0631 120.0015 119.7137 120.2839 119.1404 120.1655 120.6602 119.2177 119.1929 121.5893 111.1917 110.5724 111.4546 108.9497 107.8997 106.6123 121.8536 123.4397 114.6755 107.2946 107.782 107.9902 112.8949 111.0376 109.6449 123.569 115.9742 120.4496 121.6066 121.4137 116.9797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 5 5 5 24 24 25 25 2 2 7 7 2 2 6 6 5 5 11 11 5 5 5 8 8 8 5 5 12 12 5 5 9 9 6 6 16 16 7 7 17 17 2 2 21 21 22 22 13 13 23 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 14 14 14 5 5 13 13 13 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 6 7 14 21 22 3 7 3 7 8 11 8 11 9 12 9 12 10 16 10 16 18 19 20 18 19 20 10 17 10 17 3 4 3 4 1 9 1 9 1 8 1 8 15 23 15 23 15 23 26 27 26 -95.0234 91.1296 162.4886 -75.6567 42.7256 172.3739 -9.5941 0.2429 178.2749 -174.521 3.8448 -0.6755 177.6902 174.0052 -7.836 0.3099 178.4687 0.2901 179.955 -178.0631 1.6018 -173.033 -51.8661 66.5326 5.2979 126.4648 -115.1365 0.4428 178.3394 -177.7558 0.1408 -49.2433 132.7598 128.9269 -49.07 -179.62 0.4718 0.717 -179.1912 179.2519 -0.8399 1.366 -178.7258 125.8342 -55.1367 7.2335 -173.7374 -116.3692 62.66 177.729 -2.294 -1.2585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.0271999999998 AuxInfo=1/0/N:15,11,14,13,8,9,6,10,7,5,12,1,4,3,2/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:27BrOO1NC3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s7;s1s8s9;s6;s3s4s7;s2;s13;s14;s8;s9;s11;s11;s11;s13;s13;s14;s4;s4;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.044141 0.000000 5.976663 3.383741 0.000000 5.970862 3.437999 2.279394 0.000000 4.679980 1.364164 3.244610 3.286197 0.000000 4.161636 2.387829 4.509753 4.527808 1.394893 0.000000 4.161869 2.391026 2.364252 2.421989 1.394856 2.416027 0.000000 2.855544 3.660467 5.020985 5.026892 2.416027 1.394935 2.789786 0.000000 2.855871 3.662536 3.234550 3.261185 2.415981 2.789749 1.394931 2.415936 0.000000 1.890256 4.153886 4.502531 4.509649 2.789725 2.415961 2.416053 1.394759 1.394886 0.000000 5.338649 2.840426 5.669731 5.683234 2.511650 1.493277 3.790153 2.491728 4.282933 3.776884 0.000000 5.306332 2.829248 1.236789 1.385951 2.481149 3.756438 1.456632 4.246292 2.458105 3.741243 4.992627 0.000000 6.810012 1.425389 3.485087 4.284102 2.378184 3.224304 3.227456 4.460706 4.462938 4.965706 3.437847 3.433631 0.000000 8.130416 2.372145 3.840285 4.521446 3.590096 4.590058 4.234809 5.856123 5.582014 6.272056 4.716794 3.969261 1.492600 0.000000 8.762907 3.440169 3.689697 4.738971 4.483438 5.607383 4.797885 6.760446 6.105765 6.972946 5.910595 4.186706 2.499401 1.337482 0.000000 2.967131 4.539480 6.088836 6.087552 3.401427 2.154940 3.877540 1.087756 3.402099 2.155992 2.690875 5.334037 5.272646 6.699111 7.664902 0.000000 2.970953 4.540746 3.286498 3.313801 3.400249 3.877587 2.153094 3.403376 1.087845 2.158100 5.370777 2.663122 5.274548 6.266621 6.612495 4.302813 0.000000 5.264471 3.889351 6.601687 6.495866 3.406019 2.151452 4.554075 2.606828 4.785995 3.991658 1.095579 5.857925 4.530542 5.802914 7.005198 2.360666 5.853222 0.000000 6.128760 2.628549 5.832980 5.573920 2.730599 2.146400 4.079380 3.308124 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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 -18.77918 -18.73808 -14.02212 -10.00961 -9.96804 -9.96057 -9.94973 -9.92620 -9.92557 -9.92294 -9.91923 -9.90247 -9.89724 -9.89198 -0.99110 -0.96703 -0.83238 -0.81859 -0.77049 -0.73160 -0.72489 -0.68149 -0.64768 -0.62247 -0.60149 -0.54204 -0.53585 -0.50794 -0.49896 -0.48616 -0.46803 -0.44939 -0.42890 -0.42181 -0.41574 -0.38921 -0.38736 -0.37119 -0.36682 -0.36061 -0.35011 -0.34597 -0.34012 -0.33220 -0.32632 -0.29826 -0.27369 -0.25982 -0.24413 -0.23833 -0.23452 -0.22694 -0.21545 -0.20530 -0.05373 -0.04807 -0.03668 -0.02788 -0.01985 0.04032 0.04571 0.05015 0.06768 0.07916 0.08726 0.10356 0.10701 0.11478 0.12630 0.12892 0.13532 0.14539 0.15058 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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1.34908 1.12842 0.17992 0.43265 0.33986 1.13247 0.85923 0.97130 0.85316 1.09934 1.15352 1.14402 0.33245 0.39090 0.30503 1.15916 0.83126 0.83136 0.71160 1.08045 1.08056 0.97716 0.37346 0.37811 0.17844 1.17431 0.81378 0.76616 0.31562 0.80706 0.94550 0.83386 0.06291 0.04470 0.19387 1.17434 0.81387 0.76014 0.34577 0.92166 0.91524 0.77737 -0.17253 -0.10062 0.19464 1.17423 0.81381 0.75938 0.35877 0.92292 0.92397 0.81823 -0.09345 -0.12664 0.22669 1.17434 0.81395 0.75260 0.53489 0.93142 0.92063 0.78885 0.09974 0.12350 0.21052 1.17432 0.81396 0.75125 0.53897 0.90169 0.94980 0.79179 -0.02546 0.21295 0.21056 1.17442 0.81398 0.74468 0.66624 0.80117 0.94773 0.82837 -0.06059 0.07598 0.26130 1.17413 0.81431 0.72378 0.72031 0.94667 0.87536 0.93680 0.24100 0.15189 0.22792 1.17446 0.81391 0.79075 0.25075 0.84126 0.83470 0.84370 0.14400 0.15828 0.03697 1.17432 0.81412 0.74921 0.64335 0.84866 0.97047 0.81391 0.06015 0.16805 0.11264 1.17444 0.81413 0.76570 0.41567 0.88325 0.84534 0.86956 0.00709 0.13627 0.14072 1.17445 0.81425 0.76146 0.56543 0.92684 0.82532 0.86716 0.20349 0.18385 0.23474 0.51643 0.22448 0.51474 0.21558 0.51419 0.25600 0.50956 0.23708 0.51258 0.25104 0.51646 0.24966 0.52177 0.27736 0.51958 0.25045 0.49359 0.18252 0.49069 0.17674 0.51844 0.26227 0.51567 0.24299 -0.5558 -1.4913 2.5126 2.9742 -99.4073 -89.0163 -95.7790 -1.1203 -1.5072 8.8773 -4.6731 5.7179 -1.0448 -1.1203 -1.5072 8.8773 -151.6403 -10.0967 33.0762 -29.4697 -7.5472 12.8739 -43.1650 9.1059 31.6305 -9.3115 -3925.8107 -1327.5737 -317.2822 -111.6155 30.2680 -105.3158 67.4565 75.4429 40.0711 -880.9465 -751.9156 -263.6932 -12.1151 -15.9820 -36.5718 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 0 258.0271999999998 AuxInfo=1/0/N:15,11,14,13,8,9,6,10,7,5,12,1,4,3,2/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:27BrOO1NC3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s7;s1s8s9;s6;s3s4s7;s2;s13;s14;s8;s9;s11;s11;s11;s13;s13;s14;s4;s4;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.178881 0.000000 6.433335 3.050386 0.000000 5.659873 4.030692 2.319702 0.000000 4.774101 1.408739 3.099644 3.624734 0.000000 4.256990 2.432554 4.469114 4.820558 1.425085 0.000000 4.251373 2.460030 2.450953 2.440636 1.421836 2.474515 0.000000 2.924658 3.720928 5.147928 5.090886 2.446054 1.416137 2.834784 0.000000 2.921767 3.747936 3.566389 2.967712 2.456653 2.853102 1.419251 2.456349 0.000000 1.966135 4.213096 4.772031 4.322799 2.808010 2.446322 2.435633 1.408607 1.405477 0.000000 5.466771 2.856758 5.519139 6.113788 2.549436 1.515314 3.859826 2.551108 4.367874 3.841065 0.000000 5.439345 2.931154 1.267704 1.385610 2.556892 3.866317 1.512328 4.346613 2.527194 3.814883 5.105520 0.000000 7.047511 1.506360 3.087170 4.803393 2.472442 3.351762 3.347191 4.620409 4.627277 5.121676 3.536217 3.522972 0.000000 8.404083 2.423515 4.203652 5.877614 3.705987 4.433681 4.684145 5.808830 6.008950 6.457344 4.189221 4.728409 1.502783 0.000000 9.534412 3.540977 4.548575 6.381280 4.837955 5.714672 5.606221 7.061554 6.982623 7.589880 5.544435 5.320771 2.519850 1.355775 0.000000 3.020263 4.604157 6.223628 6.155684 3.440188 2.176890 3.928947 1.094206 3.443863 2.176230 2.759944 5.440725 5.444018 6.534151 7.835468 0.000000 3.023587 4.638566 3.775550 2.769292 3.449928 3.946840 2.184347 3.446656 1.093955 2.177203 5.461767 2.729646 5.441531 6.836507 7.697661 4.345129 0.000000 5.373432 3.938572 6.504510 6.934225 3.465384 2.172579 4.642819 2.650587 4.877691 4.053667 1.102677 6.000056 4.614469 5.232007 6.586321 2.400024 5.951101 0.000000 6.181425 2.702535 5.647987 6.151746 2.806876 2.165930 4.157203 3.310701 4.848854 4.494707 1.104175 5.238963 3.560210 3.897731 5.223440 3.587468 5.924055 1.796070 0.000000 6.119343 2.959827 5.538886 6.530912 2.918831 2.178519 4.260267 3.257212 4.898379 4.477862 1.106162 5.367855 3.133702 3.694571 5.019825 3.474105 5.970866 1.785852 1.772337 0.000000 7.164133 2.121929 2.254244 4.302355 2.846589 3.968042 3.255697 5.072254 4.551882 5.293833 4.450455 3.015293 1.103643 2.183316 2.687592 5.994567 5.187536 5.514963 4.545442 4.096304 0.000000 6.752262 2.130173 3.716036 5.425768 2.615111 3.093630 3.594233 4.276121 4.659477 4.914569 3.143993 4.075394 1.111134 2.166061 3.228287 4.973677 5.533203 4.122596 3.461640 2.496378 1.810299 0.000000 8.562922 2.708309 5.076202 6.516943 3.950280 4.382437 5.133172 5.793627 6.383428 6.637145 3.788742 5.410907 2.216648 1.099203 2.134678 6.383880 7.304086 4.742635 3.327165 3.307740 3.135729 2.605707 0.000000 5.195333 4.365479 3.235633 1.018611 3.782853 4.782308 2.609137 4.869558 2.792128 4.023829 6.106821 2.107636 5.369166 6.437715 7.062772 5.872885 2.537532 6.819026 6.121433 6.680061 5.030374 5.938768 6.947790 0.000000 6.582705 4.710057 2.545542 1.020133 4.500776 5.766811 3.379102 6.094660 3.938861 5.315598 7.009844 2.074485 5.317772 6.275779 6.578612 7.165487 3.621833 7.875200 6.996866 7.362463 4.673778 6.028969 7.002928 1.760620 0.000000 10.509338 4.426048 5.592007 7.336430 5.774707 6.561065 6.613763 7.944502 7.994857 8.555317 6.210098 6.339506 3.520942 2.143813 1.095749 8.661634 8.732813 7.201705 5.771948 5.666056 3.780841 4.152041 2.487220 7.987750 7.497472 0.000000 9.614108 3.882026 4.073600 6.063503 5.058023 6.099436 5.574440 7.361166 6.944084 7.707224 6.166193 5.039509 2.776773 2.142683 1.096770 8.216814 7.533341 7.237477 5.952595 5.657917 2.484474 3.521077 3.117720 6.857320 6.128688 1.869227 0.000000 0.8201410 0.2147322 0.1761630 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= 174 174 174 174 174 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 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 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 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= 6441 NPrTT= 32467 LenC2= 6020 LenP2D= 20193. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 175 RedAO= T EigKep= 4.96D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 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= 173 173 173 173 173 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -643.796393505473 -643.741254673674 0.055138831799 -643.956755750027 -0.215501076353 -643.899642037997 0.057113712030 -644.058827033625 -0.159184995628 -644.091124154256 -0.032297120631 -644.091746504433 -0.000622350177 -644.091976328189 -0.000229823755 -644.092015289908 -0.000038961719 -644.092019951942 -0.000004662033 -644.092020272841 -0.000000320899 -644.092020344980 -0.000000072139 -644.092020353054 -0.000000008074 -644.092020353335 -0.000000000282 -644.092020353382 -0.000000000047 -644.092020353379 0.000000000003 -644.092020353 16 6.331461862945e+02 -3.391771793493e+03 1.167390245108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=121426079. IVT= 112579 IEndB= 112579 NGot= 939524096 MDV= 820823818 LenX= 820823818 LenY= 820792752 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= 15400 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.18653410e-01 -5.86716079e-01 9.88536274e-01 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.024878299 0.006997281 -0.005597291 -0.008871160 0.002700534 0.036739093 -0.023736572 0.012117471 -0.039496013 0.009488292 -0.002361748 0.006248540 0.013999388 0.002008624 -0.005913923 0.006965080 -0.014889124 0.001495920 0.016361251 -0.005059332 0.005113296 0.010412522 -0.001823590 -0.000761207 0.008148524 0.011908692 -0.001444182 -0.012170334 -0.002258639 0.001102627 0.000158007 -0.006701767 0.004976130 -0.013319294 0.015309540 0.032535417 -0.018982168 -0.007977275 -0.020668379 0.002162655 -0.004703993 0.003911141 -0.007347886 0.006588123 -0.006053626 0.002877725 -0.003640657 0.000138131 0.000895586 0.004508873 -0.000588342 0.004812499 -0.002480628 -0.001419544 -0.007013768 -0.000856970 0.001725886 -0.005024752 -0.005777743 -0.003931339 0.000540874 0.005506811 -0.004103319 0.002130415 -0.011168759 -0.003791154 0.000605291 -0.005210830 0.007532535 0.002974045 -0.003526075 0.001872191 -0.005081732 0.002619793 -0.004585127 -0.007868211 0.002368445 0.000314547 0.002005425 0.005802945 -0.005352007 0.039496013 0.010599459 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -644.111585171712 -644.111663978833 -0.000078807120 -644.111663413108 0.000000565724 -644.111664116252 -0.000000703143 -644.111664130077 -0.000000013826 -644.111664142158 -0.000000012080 -644.111664142819 -0.000000000661 -644.111664142870 -0.000000000051 -644.111664142860 0.000000000010 -644.111664143 9 6.321127741617e+02 -3.341731427646e+03 1.143051193291e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=121426079. IVT= 112579 IEndB= 112579 NGot= 939524096 MDV= 820823818 LenX= 820823818 LenY= 820792752 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= 15400 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 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 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21423 0.78540 0.94294 1.36164 1.35441 0.18908 0.53262 0.55547 0.00910 0.02939 0.02124 1.13234 0.85939 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0.78257 -0.03643 0.11776 0.19734 1.17448 0.81429 0.75934 0.58181 0.93452 0.89486 0.77114 0.13574 0.21846 0.26841 0.51252 0.22880 0.51147 0.21074 0.51125 0.26567 0.50490 0.23969 0.50817 0.25913 0.50608 0.21186 0.51306 0.29179 0.51395 0.25974 0.49036 0.17542 0.48744 0.17615 0.51289 0.27090 0.51145 0.26092 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 O O N C C C C C C C C C C C H H H H H H H H H H H H 0.004491 -0.282388 -0.269693 -0.615642 0.049607 0.354045 0.192701 -0.354578 -0.339304 -0.217615 -0.793279 0.158345 -0.355938 -0.043341 -0.553064 0.258679 0.277782 0.223089 0.255410 0.232696 0.282068 0.195149 0.226308 0.334223 0.336401 0.216217 0.227631 0.00000 1.19750488e-01 -1.39961814e-01 5.48921897e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3044 -0.3557 1.3952 1.4717 -102.8768 -80.9065 -98.8871 3.5370 2.2195 8.2707 -8.6533 13.3169 -4.6636 3.5370 2.2195 8.2707 -174.2126 33.4635 -4.4622 -29.0235 -13.7186 -6.2465 -38.6183 12.6597 30.2207 0.9254 -4308.7647 -1364.2203 -242.9841 -148.2205 -87.0502 -195.6857 49.0685 -86.4580 -30.7770 -979.7794 -830.3637 -281.1616 -32.1832 -46.5725 -61.3995 0 -644.1116641 8.24E-9 6.5E-6 -6.433537,9.9008126,-3.4672756,2.6296385,1.6501463,6.1490571 C01 [X(C11H12Br1N1O2)] 0.1197505 -0.1399618 0.5489219 @ -0.000005603 -0.000000502 -0.000003775 0.000001805 -0.000011512 -0.000013243 -0.000004996 0.000003145 -0.000001389 0.000000193 0.000001602 0.000005068 -0.000012112 0.000015149 0.000003622 0.000020988 -0.000006120 0.000001432 0.000000290 0.000000771 -0.000006997 -0.000018196 -0.000006199 -0.000000682 0.000001285 -0.000010960 -0.000003745 0.000012645 0.000014823 -0.000004338 -0.000008198 0.000007363 0.000010430 0.000001820 -0.000003150 -0.000002941 0.000007228 0.000003749 0.000024550 0.000003263 -0.000000592 0.000000036 -0.000001170 -0.000000331 0.000001944 0.000001351 0.000001124 0.000000303 -0.000000046 0.000001442 -0.000004403 0.000002673 0.000000506 -0.000000010 0.000003055 -0.000005008 -0.000002419 -0.000000187 0.000000890 0.000000333 -0.000002994 -0.000002394 -0.000001732 0.000000638 -0.000000524 -0.000003810 -0.000002195 -0.000000750 0.000004009 0.000000791 0.000001550 -0.000005742 -0.000001636 0.000000228 -0.000004877 -0.000000003 -0.000001997 0.000005673 -0.000000692 -0.000002305 0.000002703 258.0271999999998 AuxInfo=1/0/N:15,11,14,13,8,9,6,10,7,5,12,1,4,3,2/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:27BrOO1NC3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s7;s1s8s9;s6;s3s4s7;s2;s13;s14;s8;s9;s11;s11;s11;s13;s13;s14;s4;s4;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000038712 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H12BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.0271999999998 0 1 AuxInfo=1/0/N:15,11,14,13,8,9,6,10,7,5,12,1,4,3,2/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:27BrOO1NC3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s7;s1s8s9;s6;s3s4s7;s2;s13;s14;s8;s9;s11;s11;s11;s13;s13;s14;s4;s4;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23698.inp" -scrdir="/scratch/" chk=000038712-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 000038712 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000140 0.000042 0.138656 0.033314 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.657756e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 922.4557841369 175 403 175 54 54 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 0 258.0271999999998 AuxInfo=1/0/N:15,11,14,13,8,9,6,10,7,5,12,1,4,3,2/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:27BrOO1NC3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s7;s1s8s9;s6;s3s4s7;s2;s13;s14;s8;s9;s11;s11;s11;s13;s13;s14;s4;s4;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.178880 0.000000 6.433336 3.050387 0.000000 5.659874 4.030692 2.319702 0.000000 4.774101 1.408739 3.099644 3.624734 0.000000 4.256990 2.432554 4.469114 4.820558 1.425085 0.000000 4.251374 2.460029 2.450953 2.440636 1.421835 2.474515 0.000000 2.924658 3.720928 5.147929 5.090887 2.446054 1.416137 2.834784 0.000000 2.921766 3.747937 3.566389 2.967712 2.456653 2.853102 1.419252 2.456350 0.000000 1.966135 4.213096 4.772031 4.322799 2.808010 2.446322 2.435633 1.408608 1.405477 0.000000 5.466771 2.856758 5.519139 6.113788 2.549437 1.515314 3.859826 2.551107 4.367875 3.841065 0.000000 5.439346 2.931154 1.267704 1.385609 2.556892 3.866318 1.512329 4.346614 2.527194 3.814883 5.105521 0.000000 7.047511 1.506360 3.087170 4.803392 2.472442 3.351762 3.347190 4.620409 4.627277 5.121675 3.536217 3.522972 0.000000 8.404084 2.423515 4.203652 5.877613 3.705987 4.433681 4.684145 5.808830 6.008950 6.457343 4.189221 4.728409 1.502783 0.000000 9.534413 3.540978 4.548576 6.381280 4.837956 5.714672 5.606221 7.061554 6.982623 7.589880 5.544436 5.320771 2.519851 1.355775 0.000000 3.020264 4.604157 6.223628 6.155684 3.440188 2.176890 3.928947 1.094206 3.443864 2.176231 2.759944 5.440726 5.444018 6.534151 7.835468 0.000000 3.023587 4.638566 3.775550 2.769292 3.449928 3.946840 2.184348 3.446657 1.093955 2.177203 5.461767 2.729647 5.441531 6.836507 7.697662 4.345130 0.000000 5.373432 3.938572 6.504510 6.934225 3.465384 2.172578 4.642818 2.650586 4.877691 4.053666 1.102676 6.000056 4.614468 5.232007 6.586321 2.400023 5.951101 0.000000 6.181425 2.702534 5.647987 6.151746 2.806876 2.165930 4.157203 3.310701 4.848855 4.494707 1.104176 5.238963 3.560210 3.897731 5.223440 3.587467 5.924055 1.796070 0.000000 6.119343 2.959827 5.538887 6.530912 2.918832 2.178518 4.260267 3.257211 4.898380 4.477862 1.106162 5.367855 3.133702 3.694571 5.019826 3.474105 5.970866 1.785852 1.772337 0.000000 7.164133 2.121929 2.254244 4.302355 2.846589 3.968042 3.255697 5.072254 4.551883 5.293833 4.450455 3.015294 1.103643 2.183315 2.687592 5.994567 5.187537 5.514963 4.545442 4.096304 0.000000 6.752262 2.130173 3.716036 5.425768 2.615111 3.093630 3.594233 4.276121 4.659477 4.914568 3.143993 4.075395 1.111134 2.166061 3.228288 4.973676 5.533203 4.122596 3.461640 2.496378 1.810300 0.000000 8.562922 2.708309 5.076202 6.516943 3.950281 4.382436 5.133172 5.793626 6.383429 6.637145 3.788742 5.410907 2.216648 1.099203 2.134679 6.383880 7.304086 4.742635 3.327165 3.307740 3.135729 2.605707 0.000000 5.195334 4.365479 3.235633 1.018611 3.782853 4.782309 2.609138 4.869559 2.792128 4.023830 6.106822 2.107636 5.369166 6.437715 7.062772 5.872886 2.537532 6.819026 6.121433 6.680062 5.030374 5.938768 6.947790 0.000000 6.582705 4.710057 2.545541 1.020133 4.500776 5.766811 3.379102 6.094661 3.938861 5.315598 7.009844 2.074484 5.317771 6.275779 6.578612 7.165487 3.621833 7.875200 6.996866 7.362463 4.673778 6.028968 7.002928 1.760619 0.000000 10.509339 4.426049 5.592008 7.336430 5.774708 6.561065 6.613763 7.944502 7.994858 8.555317 6.210099 6.339507 3.520943 2.143814 1.095749 8.661634 8.732814 7.201705 5.771948 5.666056 3.780841 4.152042 2.487221 7.987751 7.497473 0.000000 9.614108 3.882026 4.073600 6.063503 5.058023 6.099436 5.574440 7.361166 6.944084 7.707224 6.166193 5.039510 2.776773 2.142683 1.096769 8.216814 7.533341 7.237477 5.952595 5.657916 2.484474 3.521077 3.117720 6.857320 6.128688 1.869227 0.000000 C11H12BrNO2 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 0 258.0271999999998 AuxInfo=1/0/N:15,11,14,13,8,9,6,10,7,5,12,1,4,3,2/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:27BrOO1NC3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s7;s1s8s9;s6;s3s4s7;s2;s13;s14;s8;s9;s11;s11;s11;s13;s13;s14;s4;s4;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8201410 0.2147322 0.1761630 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= 6441 NPrTT= 32467 LenC2= 6020 LenP2D= 20193. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 175 RedAO= T EigKep= 4.96D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 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= 173 173 173 173 173 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -643.832544221576 -643.587743613072 0.244800608504 -643.908359627651 -0.320616014578 -644.027127753515 -0.118768125864 -644.095919910367 -0.068792156852 -644.110382209770 -0.014462299403 -644.111356050056 -0.000973840286 -644.111573061635 -0.000217011579 -644.111592427091 -0.000019365456 -644.111593668628 -0.000001241537 -644.111593766715 -0.000000098087 -644.111593789737 -0.000000023021 -644.111593792836 -0.000000003100 -644.111593793199 -0.000000000363 -644.111593793245 -0.000000000046 -644.111593793254 -0.000000000009 -644.111593793 16 6.321129876886e+02 -3.341731878090e+03 1.143051512472e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=121426367. IVT= 112867 IEndB= 112867 NGot= 939524096 MDV= 820823530 LenX= 820823530 LenY= 820792464 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= 15400 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= 939523647 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=121321704. 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= 15400 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. 82 vectors produced by pass 0 Test12= 7.78D-15 1.19D-09 XBig12= 4.14D+02 6.46D+00. AX will form 82 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.78D-15 1.19D-09 XBig12= 1.42D+02 2.03D+00. 81 vectors produced by pass 2 Test12= 7.78D-15 1.19D-09 XBig12= 9.30D-01 2.05D-01. 81 vectors produced by pass 3 Test12= 7.78D-15 1.19D-09 XBig12= 1.29D-03 4.79D-03. 57 vectors produced by pass 4 Test12= 7.78D-15 1.19D-09 XBig12= 1.33D-07 2.73D-05. 7 vectors produced by pass 5 Test12= 7.78D-15 1.19D-09 XBig12= 7.74D-12 4.41D-07. 3 vectors produced by pass 6 Test12= 7.78D-15 1.19D-09 XBig12= 2.08D-15 6.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 392 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.407 -3.935 150.156 2.370 -3.152 77.460 396.670 -14.748 269.140 13.126 -9.519 134.810 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1464.700S Fri May 5 23:33:37 2017 -18.77582 -18.74333 -14.03209 -10.01890 -9.97352 -9.97089 -9.94535 -9.93785 -9.93672 -9.93280 -9.92898 -9.90856 -9.90294 -9.89880 -0.95828 -0.94792 -0.83878 -0.80919 -0.75744 -0.72508 -0.71654 -0.67767 -0.64117 -0.61600 -0.59638 -0.54348 -0.53301 -0.50456 -0.50182 -0.47413 -0.45567 -0.44357 -0.42675 -0.41634 -0.39605 -0.39100 -0.38724 -0.37011 -0.36917 -0.35374 -0.34885 -0.34457 -0.33875 -0.33493 -0.32142 -0.29741 -0.27034 -0.26085 -0.24441 -0.24088 -0.23810 -0.22154 -0.21668 -0.21013 -0.07498 -0.05641 -0.05342 -0.03622 -0.01429 0.03405 0.04362 0.04756 0.06128 0.06873 0.07750 0.08989 0.10178 0.10807 0.12162 0.13068 0.13341 0.14081 0.15284 0.15668 0.16508 0.16924 0.17673 0.17909 0.19524 0.20766 0.21548 0.22541 0.23743 0.24559 0.25330 0.26512 0.27132 0.27742 0.28814 0.29358 0.30760 0.31250 0.31606 0.33487 0.33554 0.34256 0.35750 0.36271 0.37257 0.37447 0.38526 0.39068 0.39942 0.40748 0.40993 0.42035 0.42654 0.43180 0.43917 0.44287 0.45054 0.45689 0.47015 0.47976 0.48675 0.51563 0.51745 0.54921 0.55466 0.56434 0.57549 0.58777 0.60774 0.63373 0.65776 0.68512 0.72773 0.74893 0.76428 0.78428 0.80919 0.82020 0.86522 0.86792 0.89552 0.91554 0.92860 0.93739 0.97323 0.97416 0.98905 1.00084 1.02485 1.04421 1.07359 1.08476 1.09531 1.12150 1.13252 1.16579 1.17299 1.19152 1.25546 1.27035 1.29891 1.31705 1.37576 1.39135 1.66401 1.78618 7.57696 22.26431 22.39057 22.49187 22.53741 22.58381 22.58715 22.62354 22.66868 22.68198 22.68592 22.77798 31.43024 41.53990 41.57946 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 O O N C C C C C C C C C C C H H H H H H H H H H H H 0.004508 -0.282468 -0.269720 -0.615630 0.049881 0.353964 0.192327 -0.354628 -0.339186 -0.217566 -0.793112 0.158394 -0.355671 -0.043412 -0.553086 0.258697 0.277762 0.223062 0.255356 0.232641 0.282027 0.195089 0.226299 0.334225 0.336387 0.216217 0.227643 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 Br O O N C C C C C C C C C C C 0.004508 -0.282468 -0.269720 0.054982 0.049881 0.353964 0.192327 -0.095931 -0.061424 -0.217566 -0.082053 0.158394 0.121445 0.182887 -0.109226 0.00000 1.14623685e-01 -1.19142678e-01 5.54891453e-01 2.32406684e+02 -3.93523326e+00 1.50156469e+02 2.36965978e+00 -3.15170292e+00 7.74599312e+01 -30.9461 -6.6629 0.0007 0.0007 0.0007 3.0805 13.4540 22.5897 39.0741 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 -26.4450 22.5482 39.0612 63.1939 73.5664 103.7127 118.9223 143.4187 159.1593 191.1583 200.4174 224.6271 274.1658 302.4899 315.6042 345.4144 408.2546 443.1389 459.6255 513.0367 526.4771 553.0898 571.9833 603.8910 611.1318 617.1811 692.5436 744.0303 772.7607 819.1049 881.6025 891.3009 896.4342 908.6083 934.8293 961.6898 976.8097 1002.2807 1008.4376 1045.4682 1059.7502 1101.4473 1141.3502 1163.4174 1203.2275 1213.6703 1247.4212 1281.9347 1331.9930 1337.8785 1360.3132 1397.1637 1401.8822 1422.7627 1434.3728 1455.2565 1475.2260 1485.8974 1567.0705 1580.5754 1585.6877 1630.4071 1663.1219 2955.5515 2985.6791 3063.2130 3065.6491 3091.6762 3099.0879 3113.1401 3157.3499 3160.3127 3202.6769 3516.1918 3671.8216 1.1019 3.7558 5.2304 5.3737 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