Gaussian 09 GINC-KIMIK2033 CBGUSER 000025198 EM64L-G09RevD.01 29-Apr-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 227.98309999999992 0 1 AuxInfo=1/0/N:8,9,10,12,11,1,4,7,5,6,2,3/CRV:1.3,2.3,3.3,4.3,5.3,8.2,11.1,12.1/rA:15BrO1O1NNNN2C3C3C3C3C3HHH/rB:;;;;;;s4;s5s7s8;s2s6s8;s3s5s6;s1s4s7;s4;s5;s6;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11368.inp" -scrdir="/scratch/" chk=000025198.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 000025198 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 16 16 14 14 14 14 12 12 12 12 12 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 12 10 11 8 12 13 9 11 14 10 11 15 9 12 9 10 1.8978 1.227 1.2327 1.3643 1.3735 1.0115 1.3773 1.3982 1.0145 1.4063 1.416 1.0164 1.3636 1.3185 1.3712 1.4304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 12 9 9 11 10 10 11 9 4 4 9 5 5 7 2 2 6 3 3 5 1 1 4 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 11 14 14 11 15 15 12 9 10 10 7 8 8 6 8 8 5 6 6 4 7 7 106.8378 126.8746 126.2875 120.5086 118.51 120.9814 127.5762 116.2756 116.1483 103.8927 104.788 131.3526 123.8594 126.6167 121.1738 112.2095 123.7382 124.9682 111.2936 122.4045 122.0071 115.5884 123.8567 123.871 112.272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 13 13 8 8 13 13 11 11 14 14 9 9 14 14 11 11 15 15 10 10 15 15 12 12 9 9 4 4 10 10 4 4 9 9 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 9 9 9 9 11 11 11 11 10 10 10 10 11 11 11 11 9 9 12 12 9 9 9 9 10 10 10 10 9 10 9 10 1 7 1 7 7 8 7 8 3 6 3 6 2 8 2 8 3 5 3 5 5 8 1 4 5 7 5 7 2 6 2 6 -0.0015 -179.9811 -179.9569 0.0635 -179.7921 0.0032 0.1636 179.9589 -179.9862 -0.0235 0.0278 179.9905 -179.9738 0.0082 0.0119 179.9938 179.9443 -0.0276 -0.0358 179.9922 -179.9988 0.0192 -0.0186 179.9994 179.9678 0.0023 179.7919 -0.0033 -179.9681 -0.0005 0.0135 179.9811 0.0154 179.9869 -179.9609 0.0107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 100 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 15 15 15 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= 3003 NPrTT= 15646 LenC2= 2877 LenP2D= 10594. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 127 RedAO= T EigKep= 1.57D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01539 0.01570 0.01615 0.01652 0.01779 0.01860 0.02019 0.02101 0.02137 0.02194 0.02270 0.02384 0.14316 0.16023 0.16056 0.18553 0.22737 0.23501 0.23681 0.23961 0.25000 0.25000 0.25093 0.29238 0.39232 0.40015 0.41990 0.43932 0.44890 0.45057 0.45318 0.45767 0.47593 0.48098 0.52340 0.52881 0.60544 0.87852 0.91542 RFO step: Lambda=-5.51811953D-05 EMin= 1.53859323D-02 1 2 3 0.00178405 0.00000256 0.00000000 0.00000238 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.60745 2.38860 2.37515 2.64252 2.62296 1.92858 2.62127 2.66234 1.93100 2.70169 2.68871 1.93790 2.62533 2.54946 2.65418 2.73839 1.85724 2.19882 2.22712 2.11748 2.11286 2.05285 2.26480 2.02723 1.99116 1.80695 1.83029 2.29458 2.15831 2.21514 2.11309 1.95496 2.13830 2.22777 1.91712 2.15059 2.13703 1.99557 2.12714 2.18071 1.97534 -0.00003 -3.14111 3.14132 0.00024 3.14153 -0.00006 0.00018 -3.14140 -3.14135 0.00007 0.00030 -3.14146 -3.14143 -0.00003 0.00010 3.14151 3.14118 -0.00024 -0.00026 3.14151 3.14154 0.00013 -0.00021 3.14157 3.14130 -0.00014 -3.14147 0.00012 -3.14134 0.00010 -0.00021 3.14124 -0.00014 3.14126 -3.14114 0.00026 0.00035 -0.00010 0.00037 0.00168 -0.00206 -0.00020 -0.00094 0.00023 -0.00017 0.00062 -0.00153 -0.00022 0.00056 0.00110 -0.00074 -0.00178 0.00034 -0.00022 -0.00012 -0.00029 0.00060 -0.00031 -0.00036 -0.00006 0.00042 0.00076 0.00029 0.00010 -0.00039 0.00033 0.00056 -0.00089 -0.00053 0.00005 0.00048 -0.00047 0.00048 -0.00001 -0.00003 0.00052 -0.00050 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 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00008 0.00008 0.00005 0.00003 -0.00001 0.00001 -0.00007 0.00001 0.00002 0.00003 -0.00005 0.00003 0.00006 0.00003 0.00004 -0.00004 0.00002 -0.00009 0.00007 0.00001 0.00011 -0.00012 0.00001 0.00000 -0.00001 -0.00015 -0.00011 0.00004 0.00007 -0.00010 -0.00005 0.00014 -0.00008 0.00014 -0.00005 -0.00003 0.00001 0.00002 -0.00010 0.00001 0.00009 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 0.00000 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 0.00125 0.00087 0.00101 0.00365 -0.00421 -0.00032 -0.00250 0.00077 -0.00015 0.00186 -0.00392 -0.00020 0.00187 0.00219 -0.00096 -0.00471 0.00130 -0.00177 0.00047 -0.00108 0.00469 -0.00361 -0.00113 -0.00081 0.00194 0.00180 0.00021 0.00092 -0.00113 0.00042 0.00155 -0.00198 -0.00298 0.00161 0.00136 -0.00232 0.00190 0.00042 -0.00102 0.00235 -0.00133 0.00001 -0.00019 0.00016 -0.00004 0.00001 0.00015 -0.00015 0.00000 -0.00014 -0.00007 -0.00016 -0.00008 -0.00034 0.00018 -0.00033 0.00019 0.00047 0.00009 0.00038 0.00000 0.00031 -0.00020 0.00040 -0.00011 0.00032 0.00025 -0.00009 -0.00024 -0.00023 -0.00016 -0.00005 0.00002 -0.00013 0.00027 -0.00037 0.00004 0.00118 0.00095 0.00106 0.00367 -0.00421 -0.00031 -0.00256 0.00078 -0.00013 0.00189 -0.00397 -0.00018 0.00193 0.00221 -0.00093 -0.00475 0.00133 -0.00186 0.00053 -0.00107 0.00480 -0.00373 -0.00112 -0.00080 0.00193 0.00164 0.00010 0.00096 -0.00106 0.00033 0.00150 -0.00183 -0.00306 0.00175 0.00131 -0.00235 0.00191 0.00044 -0.00112 0.00236 -0.00124 0.00001 -0.00019 0.00016 -0.00004 -0.00001 0.00015 -0.00016 0.00000 -0.00014 -0.00007 -0.00016 -0.00008 -0.00034 0.00017 -0.00032 0.00018 0.00047 0.00010 0.00038 0.00000 0.00030 -0.00020 0.00039 -0.00011 0.00032 0.00024 -0.00008 -0.00024 -0.00023 -0.00016 -0.00005 0.00002 -0.00013 0.00027 -0.00037 0.00004 3.60863 2.38956 2.37621 2.64619 2.61875 1.92827 2.61870 2.66312 1.93087 2.70359 2.68474 1.93773 2.62727 2.55167 2.65326 2.73364 1.85857 2.19696 2.22766 2.11641 2.11766 2.04911 2.26367 2.02642 1.99309 1.80859 1.83039 2.29554 2.15725 2.21547 2.11459 1.95313 2.13524 2.22952 1.91843 2.14823 2.13894 1.99601 2.12602 2.18307 1.97410 -0.00001 -3.14130 3.14148 0.00020 3.14152 0.00009 0.00002 -3.14141 -3.14149 0.00000 0.00015 -3.14154 3.14142 0.00015 -0.00022 -3.14149 -3.14153 -0.00014 0.00013 3.14152 -3.14135 -0.00007 0.00018 3.14146 -3.14157 0.00011 -3.14155 -0.00012 -3.14157 -0.00006 -0.00026 3.14125 -0.00027 3.14153 -3.14151 0.00030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002057 0.000521 0.008949 0.001784 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.761831e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 12 10 11 8 12 13 9 11 14 10 11 15 9 12 9 10 1.909 1.264 1.2569 1.3984 1.388 1.0206 1.3871 1.4088 1.0218 1.4297 1.4228 1.0255 1.3893 1.3491 1.4045 1.4491 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0017|-DE/DX = -0.0021|-DE/DX = -0.0002|-DE/DX = -0.0009|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = -0.0015|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = 0.0011|-DE/DX = -0.0007|-DE/DX = -0.0018 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 8 8 12 9 9 11 10 10 11 9 4 4 9 5 5 7 2 2 6 3 3 5 1 1 4 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 11 14 14 11 15 15 12 9 10 10 7 8 8 6 8 8 5 6 6 4 7 7 106.4123 125.983 127.6047 121.3226 121.0579 117.6194 129.7634 116.1516 114.085 103.5304 104.8681 131.4698 123.6621 126.9181 121.071 112.0108 122.5155 127.6416 109.8429 123.2195 122.4426 114.3379 121.876 124.9457 113.1784 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0008|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0006|-DE/DX = -0.0009|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0005 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 12 12 13 13 8 8 13 13 11 11 14 14 9 9 14 14 11 11 15 15 10 10 15 15 12 12 9 9 4 4 10 10 4 4 9 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 9 9 9 9 11 11 11 11 10 10 10 10 11 11 11 11 9 9 12 12 9 9 9 9 10 10 10 9 10 9 10 1 7 1 7 7 8 7 8 3 6 3 6 2 8 2 8 3 5 3 5 5 8 1 4 5 7 5 7 2 6 2 -0.0016 -179.9723 179.9845 0.0138 179.9962 -0.0033 0.0103 -179.9892 -179.9861 0.004 0.0174 -179.9925 180.0092 -0.0015 0.0059 -180.0049 -180.0237 -0.0135 -0.0146 179.9955 -180.0033 0.0074 -0.0122 179.9985 -180.0169 -0.0078 -179.9928 0.0067 -179.9855 0.006 -0.0119 179.9796 -0.0081 179.9811 -179.9741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 227.98309999999992 AuxInfo=1/0/N:8,9,10,12,11,1,4,7,5,6,2,3/CRV:1.3,2.3,3.3,4.3,5.3,8.2,11.1,12.1/rA:15BrO1O1NNNN2C3C3C3C3C3HHH/rB:;;;;;;s4;s5s7s8;s2s6s8;s3s5s6;s1s4s7;s4;s5;s6;/rC:;;;;;;;;;;;;;;; 0.000000 5.917316 0.000000 7.505606 4.642074 0.000000 2.897023 3.035067 5.357378 0.000000 5.250537 4.108062 2.306924 3.486296 0.000000 6.340215 2.323773 2.318333 3.678176 2.381211 0.000000 2.851231 4.627285 4.748957 2.235594 2.448825 4.065210 0.000000 4.036231 2.358698 4.029615 1.364288 2.394266 2.341936 2.270049 0.000000 3.964390 3.604686 3.545140 2.167148 1.377321 2.710519 1.363574 1.371226 0.000000 5.395731 1.227021 3.637511 2.546763 2.881153 1.406279 3.633921 1.430407 2.472236 0.000000 6.366795 3.646972 1.232687 4.126882 1.398235 1.415951 3.701176 2.797132 2.409860 2.532014 0.000000 1.897821 4.320033 5.653257 1.373518 3.456710 4.456367 1.318540 2.198503 2.112171 3.610166 4.488902 0.000000 3.123506 3.003145 6.150179 1.011471 4.431318 4.242858 3.202081 2.130836 3.153738 2.928275 4.920008 2.134028 0.000000 5.524955 5.122011 2.586727 4.228274 1.014550 3.319687 2.682582 3.297745 2.064045 3.895002 2.108275 3.903129 5.217707 0.000000 7.299215 2.540066 2.520746 4.553099 3.288477 1.016429 5.081420 3.268052 3.726742 2.067920 2.075224 5.430580 4.996042 4.152484 0.000000 1.8552910 0.3238983 0.2757566 -14.03708 -10.06503 -10.04228 -10.04087 -10.00743 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.21683 0.79482 0.90121 1.39233 1.36983 0.13739 0.50563 0.53268 0.01798 0.01950 0.01057 1.13246 0.85922 0.97129 0.84857 1.31401 1.05280 1.03620 0.44063 0.19927 0.36934 1.13247 0.85923 0.97320 0.83915 1.09955 1.24113 1.06028 0.25159 0.38317 0.38075 1.15910 0.83108 0.83538 0.71061 0.98703 1.01619 1.14230 0.06880 0.13191 0.42396 1.15905 0.83119 0.82701 0.70222 0.96583 1.00754 1.18449 0.02383 0.20070 0.45087 1.15917 0.83110 0.83252 0.71713 1.00095 0.96739 1.16058 0.17863 0.07792 0.47281 1.15967 0.83038 0.88177 0.73188 0.91014 1.13554 0.91453 -0.10789 0.22287 0.28497 1.17407 0.81413 0.75302 0.28777 0.84455 0.92380 0.92708 -0.05936 -0.00746 0.22977 1.17419 0.81413 0.76771 0.26203 0.85891 0.91739 0.85975 -0.07892 0.14040 0.19740 1.17439 0.81404 0.79028 0.14158 0.88664 0.88577 0.77856 0.16632 0.06893 0.15332 1.17440 0.81442 0.78963 0.11989 0.87174 0.85249 0.80061 0.10577 0.17201 0.15169 1.17430 0.81427 0.75816 0.52985 0.84380 0.84044 0.88159 -0.09350 0.23847 0.22607 0.48381 0.15817 0.48321 0.15404 0.48475 0.14553 2.9102 -0.6617 -0.0021 2.9845 -79.7154 -83.7609 -76.9578 -2.3150 -0.0142 0.0032 0.4293 -3.6162 3.1869 -2.3150 -0.0142 0.0032 -47.5965 24.2375 0.0798 -24.4977 -50.4365 -0.0468 -40.8746 -3.7885 0.0238 -0.0277 -2652.4124 -766.3376 -80.3426 84.6372 -0.1679 -104.5630 0.0420 0.3238 0.0199 -605.6117 -479.3179 -132.2192 0.0038 0.0938 -13.1195 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.98309999999992 AuxInfo=1/0/N:8,9,10,12,11,1,4,7,5,6,2,3/CRV:1.3,2.3,3.3,4.3,5.3,8.2,11.1,12.1/rA:15BrO1O1NNNN2C3C3C3C3C3HHH/rB:;;;;;;s4;s5s7s8;s2s6s8;s3s5s6;s1s4s7;s4;s5;s6;/rC:;;;;;;;;;;;;;;; 0.000000 6.025076 0.000000 7.615573 4.711111 0.000000 2.892973 3.147418 5.460535 0.000000 5.323692 4.185928 2.346227 3.549141 0.000000 6.386876 2.363131 2.350060 3.729134 2.379373 0.000000 2.900818 4.751946 4.824486 2.284900 2.483794 4.099029 0.000000 4.070274 2.436144 4.100797 1.398359 2.430593 2.355908 2.316328 0.000000 4.019924 3.702147 3.598009 2.221721 1.387115 2.718596 1.389266 1.404532 0.000000 5.443475 1.263995 3.705869 2.595973 2.923701 1.429675 3.696611 1.449092 2.515727 0.000000 6.447577 3.712011 1.256875 4.205397 1.408848 1.422805 3.752573 2.844394 2.437373 2.582733 0.000000 1.908983 4.437539 5.744499 1.388010 3.507366 4.495911 1.349116 2.231321 2.151091 3.661498 4.554006 0.000000 3.126312 3.105763 6.252636 1.020561 4.497332 4.294945 3.264657 2.161929 3.213864 2.969015 4.998985 2.167235 0.000000 5.655560 5.207514 2.575292 4.325061 1.021843 3.308079 2.758841 3.359296 2.104936 3.945531 2.088976 3.998340 5.318012 0.000000 7.358057 2.565213 2.518636 4.618274 3.285337 1.025495 5.124523 3.293691 3.743323 2.094754 2.065645 5.483247 5.063705 4.127808 0.000000 1.7914368 0.3156699 0.2683787 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= 124 124 125 125 125 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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= 3003 NPrTT= 15646 LenC2= 2871 LenP2D= 10522. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 127 RedAO= T EigKep= 1.76D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 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= 125 125 125 125 125 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -574.258149365542 -573.363966088972 0.894183276569 -573.994425527351 -0.630459438379 -574.471541809427 -0.477116282075 -574.491033130131 -0.019491320704 -574.516735648505 -0.025702518375 -574.518558253476 -0.001822604971 -574.519044487150 -0.000486233674 -574.519100005925 -0.000055518775 -574.519110416986 -0.000010411061 -574.519110588022 -0.000000171036 -574.519110925437 -0.000000337415 -574.519110933467 -0.000000008031 -574.519110936915 -0.000000003447 -574.519110937026 -0.000000000111 -574.519110937015 0.000000000012 -574.519110937027 -0.000000000012 -574.519110937 17 5.640703948032e+02 -2.640839822917e+03 8.509041686203e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=34153259. IVT= 68491 IEndB= 68491 NGot= 939524096 MDV= 906419350 LenX= 906419350 LenY= 906402780 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= 8128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.14497552e+00 -2.60331741e-01 -8.26140438e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 8 8 7 7 7 7 6 6 6 6 6 1 1 1 0.005999832 -0.002824318 0.000065850 -0.005534552 -0.057521238 -0.000014888 -0.033361285 0.016661643 0.000005478 0.027429203 -0.017305707 -0.000001364 0.007480768 -0.002651780 -0.000000137 0.003595868 0.007684165 0.000001478 -0.000205942 0.031607940 0.000006385 -0.015281448 -0.007826098 -0.000026006 -0.016438789 0.019825202 0.000067970 0.007451746 0.030089128 0.000058231 0.012033067 -0.005985974 -0.000041596 0.020037322 -0.008799014 -0.000122647 0.001134340 -0.007922324 0.000004846 -0.007048262 0.005745113 -0.000002465 -0.007291868 -0.000776738 -0.000001135 0.057521238 0.014711158 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -574.527878267529 -574.528076578023 -0.000198310494 -574.528050431445 0.000026146578 -574.528084417995 -0.000033986550 -574.528085164872 -0.000000746877 -574.528085471117 -0.000000306245 -574.528085536812 -0.000000065695 -574.528085543433 -0.000000006621 -574.528085544043 -0.000000000610 -574.528085544077 -0.000000000034 -574.528085544082 -0.000000000005 -574.528085544090 -0.000000000008 -574.528085544 12 5.633217793819e+02 -2.619943343365e+03 8.409451581880e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=34153259. IVT= 68491 IEndB= 68491 NGot= 939524096 MDV= 906419350 LenX= 906419350 LenY= 906402780 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= 8128 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 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 -18.769173 -18.765603 -14.107862 -14.082438 -14.070394 -14.045002 -10.068285 -10.049188 -10.046826 -10.017778 -9.983995 -1.010155 -0.994092 -0.976015 -0.914363 -0.872066 -0.853159 -0.807397 -0.732711 -0.647731 -0.634075 -0.606962 -0.593066 -0.540851 -0.513644 -0.477401 -0.465388 -0.454514 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15.957440 15.954128 15.952539 2.009359 2.099785 2.547696 2.207566 2.204368 2.126831 0.805878 1.759967 1.746864 1.877258 1.737102 1.514212 1.665510 1.666108 1.760053 1.159919 1.803050 1.316995 1.345793 2.476494 1.517000 2.445099 1.397171 1.321892 0.774473 1.948646 1.473300 2.155601 2.352495 2.442268 1.805930 2.020972 1.646598 2.238648 2.105895 0.948151 0.970308 0.203138 0.873202 2.407868 0.901097 1.365803 2.535992 1.926492 2.230110 2.079786 2.186794 1.526978 1.418487 1.135125 1.761193 1.190675 2.069759 2.750767 1.257893 1.012677 1.828644 1.305410 2.079464 1.975759 1.379954 2.776445 2.754991 1.443051 2.343580 1.971030 1.079455 2.066904 2.363982 2.561108 2.243719 2.027539 3.625719 2.035458 3.130103 2.157243 2.272896 2.199435 2.151840 2.531150 2.421136 2.592828 2.917010 2.615498 2.592938 2.622721 2.958402 2.934275 2.526585 2.646639 2.687022 2.606414 2.541892 2.796999 2.825996 2.886936 2.779227 2.692290 3.660388 3.778352 3.856481 4.122593 5.111528 5.188425 3.469459 57.381287 57.402101 57.394966 57.400123 57.392309 80.075570 80.071209 80.074309 80.068892 105.846134 105.842762 5.633217793819D+02 PT296.400S 2017-04-29T12:56:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br O O N N N N C C C C C H H H 0.101239 -0.223779 -0.220515 -0.306368 -0.352737 -0.398192 0.036134 0.112649 0.087006 0.140170 0.147354 -0.213452 0.358024 0.362746 0.369722 0.00000 -14.04500 -10.06828 -10.04919 -10.04683 -10.01778 -9.98400 -1.01016 -0.99409 -0.97602 -0.91436 -0.87207 -0.85316 -0.80740 -0.73271 -0.64773 -0.63408 -0.60696 -0.59307 -0.54085 -0.51364 -0.47740 -0.46539 -0.45451 -0.42765 -0.42205 -0.39219 -0.38290 -0.38106 -0.33741 -0.31243 -0.29952 -0.28090 -0.27583 -0.26190 -0.25896 -0.23512 -0.22412 -0.09731 -0.08168 -0.04888 -0.04032 0.00832 0.03175 0.03737 0.04120 0.05788 0.06519 0.06890 0.09609 0.11550 0.12796 0.14484 0.15818 0.17107 0.20324 0.21197 0.23558 0.24914 0.25957 0.27516 0.27933 0.29048 0.29965 0.30514 0.31400 0.32374 0.35459 0.35685 0.38207 0.39551 0.40701 0.42251 0.43823 0.43964 0.44402 0.45612 0.47307 0.49605 0.50519 0.52642 0.53657 0.57073 0.57224 0.61164 0.63328 0.67995 0.69505 0.72161 0.75787 0.75797 0.77559 0.78419 0.80357 0.80677 0.81269 0.83647 0.87054 0.90637 0.92986 0.96035 0.99782 1.02789 1.08787 1.15561 1.28912 1.37485 1.38856 1.45660 1.62681 1.68676 7.97328 22.28373 22.35437 22.41468 22.51796 22.62856 31.41195 31.43087 31.43959 31.50955 41.51520 41.53575 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 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 -18.76917 -18.76560 -14.10786 -14.08244 -14.07039 -14.04500 -10.06828 -10.04919 -10.04683 -10.01778 -9.98400 -1.01016 -0.99409 -0.97602 -0.91436 -0.87207 -0.85316 -0.80740 -0.73271 -0.64773 -0.63408 -0.60696 -0.59307 -0.54085 -0.51364 -0.47740 -0.46539 -0.45451 -0.42765 -0.42205 -0.39219 -0.38290 -0.38106 -0.33741 -0.31243 -0.29952 -0.28090 -0.27583 -0.26190 -0.25896 -0.23512 -0.22412 -0.09731 -0.08168 -0.04888 -0.04032 0.00832 0.03175 0.03737 0.04120 0.05788 0.06519 0.06890 0.09609 0.11550 0.12796 0.14484 0.15818 0.17107 0.20324 0.21197 0.23558 0.24914 0.25957 0.27516 0.27933 0.29048 0.29965 0.30514 0.31400 0.32374 0.35459 0.35685 0.38207 0.39551 0.40701 0.42251 0.43823 0.43964 0.44402 0.45612 0.47307 0.49605 0.50519 0.52642 0.53657 0.57073 0.57224 0.61164 0.63328 0.67995 0.69505 0.72161 0.75787 0.75797 0.77559 0.78419 0.80357 0.80677 0.81269 0.83647 0.87054 0.90637 0.92986 0.96035 0.99782 1.02789 1.08787 1.15561 1.28912 1.37485 1.38856 1.45660 1.62681 1.68676 7.97328 22.28373 22.35437 22.41468 22.51796 22.62856 31.41195 31.43087 31.43959 31.50955 41.51520 41.53575 0.00003 -0.00002 -0.00012 -0.00007 -0.00001 -0.00013 -0.00024 -0.00004 -0.00030 -0.00034 -0.00029 0.02432 -0.03478 -0.01071 -0.02996 -0.00168 0.04383 0.51121 0.23387 0.07539 0.08717 -0.10672 -0.09544 -0.10884 0.02978 0.06411 0.00000 -0.00750 0.14167 0.00007 0.00367 -0.00001 -0.00701 0.00000 0.00000 0.00696 -0.01116 0.00000 0.00000 -0.00492 0.00011 0.00000 -0.00001 -0.20304 0.00001 0.00004 -0.02610 -0.02139 -0.00001 -0.00553 0.00000 -0.02517 -0.01702 -0.00143 -0.01841 -0.04624 -0.11040 -0.00843 0.01807 0.03538 -0.00003 0.02978 -0.05922 -0.13756 -0.06913 -0.00002 0.02283 -0.05217 0.00002 0.04413 -0.16197 0.00004 0.02402 -0.01766 -0.00002 0.04956 0.00786 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116 117 118 119 120 121 122 123 124 125 126 127 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.21750 0.79452 0.89440 1.39440 1.36999 0.13615 0.50810 0.53284 0.01735 0.01921 0.01013 1.13254 0.85915 0.97572 0.86407 1.30827 1.02400 1.03742 0.44734 0.21256 0.37945 1.13253 0.85918 0.97604 0.85130 1.07953 1.23499 1.06398 0.25782 0.39063 0.38901 1.15915 0.83108 0.83314 0.73258 0.97436 1.00563 1.13741 0.09326 0.14199 0.42957 1.15908 0.83119 0.82646 0.71405 0.95887 1.00513 1.17843 0.02640 0.20443 0.45191 1.15922 0.83110 0.83188 0.73020 0.99456 0.96055 1.15302 0.18828 0.08104 0.47479 1.15979 0.83029 0.88742 0.76504 0.89114 1.11490 0.91049 -0.08869 0.23172 0.29284 1.17416 0.81419 0.75079 0.32165 0.82465 0.90558 0.91945 -0.07071 -0.02628 0.24065 1.17426 0.81419 0.76674 0.29497 0.84820 0.90274 0.84813 -0.07465 0.13038 0.20114 1.17449 0.81408 0.78826 0.19105 0.86862 0.86937 0.76766 0.16592 0.05604 0.16217 1.17446 0.81443 0.79052 0.13945 0.86271 0.84410 0.79266 0.09586 0.17292 0.15666 1.17438 0.81429 0.76078 0.52629 0.83296 0.82862 0.87000 -0.09110 0.22253 0.23018 0.47883 0.16099 0.48003 0.15627 0.48145 0.14806 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br O O N N N N C C C C C H H H 0.105419 -0.240527 -0.234993 -0.338172 -0.355962 -0.404635 0.005054 0.145872 0.093916 0.142339 0.156257 -0.168932 0.360176 0.363699 0.370488 0.00000 1.26103327e+00 -2.03377728e-01 3.57560599e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2052 -0.5169 0.0000 3.2466 -79.5528 -84.3270 -77.5220 -3.2334 0.0013 -0.0002 0.9145 -3.8597 2.9452 -3.2334 0.0013 -0.0002 -42.5122 27.0884 -0.0201 -24.0914 -50.8075 -0.0009 -41.4098 -3.2579 -0.0075 -0.0016 -2713.0859 -795.2460 -81.3808 84.5816 -0.0804 -108.8242 -0.0352 -0.1518 -0.0364 -624.9274 -492.8923 -136.8094 -0.0086 -0.0511 -11.7824 0 -574.5280855 3.057E-9 0.001008 0.6799031,-2.869624,2.1897209,-2.4039671,0.0010028,-0.0001411 C01 [X(C5H3Br1N4O2)] 1.2610333 -0.2033777 0.0000036 @ 0.000350809 -0.000131800 -0.000002862 -0.000232893 0.000110837 -0.000011527 -0.000146836 0.000521786 0.000011399 0.002515570 0.001530525 0.000007107 0.001615604 0.000341249 -0.000001004 -0.001326956 0.001588816 0.000004748 -0.000404525 -0.000007834 0.000011127 -0.002145139 -0.000271941 0.000011338 -0.002628869 -0.000194916 -0.000005198 0.002299471 0.001220259 0.000015930 0.000249022 -0.002312816 -0.000030263 0.000137037 -0.002269433 -0.000009789 -0.000122123 0.000172074 -0.000003514 -0.000474934 -0.000179752 0.000001575 0.000314762 -0.000117055 0.000000933 227.98309999999992 AuxInfo=1/0/N:8,9,10,12,11,1,4,7,5,6,2,3/CRV:1.3,2.3,3.3,4.3,5.3,8.2,11.1,12.1/rA:15BrO1O1NNNN2C3C3C3C3C3HHH/rB:;;;;;;s4;s5s7s8;s2s6s8;s3s5s6;s1s4s7;s4;s5;s6;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000025198 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H3BrN4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 227.98309999999992 0 1 AuxInfo=1/0/N:8,9,10,12,11,1,4,7,5,6,2,3/CRV:1.3,2.3,3.3,4.3,5.3,8.2,11.1,12.1/rA:15BrO1O1NNNN2C3C3C3C3C3HHH/rB:;;;;;;s4;s5s7s8;s2s6s8;s3s5s6;s1s4s7;s4;s5;s6;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11666.inp" -scrdir="/scratch/" chk=000025198-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 000025198 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 16 16 14 14 14 14 12 12 12 12 12 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 0 0 0 0 0 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 (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| 0.002621 0.001012 0.010804 0.003074 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.903162e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 641.1483485711 127 295 127 42 42 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.98309999999992 AuxInfo=1/0/N:8,9,10,12,11,1,4,7,5,6,2,3/CRV:1.3,2.3,3.3,4.3,5.3,8.2,11.1,12.1/rA:15BrO1O1NNNN2C3C3C3C3C3HHH/rB:;;;;;;s4;s5s7s8;s2s6s8;s3s5s6;s1s4s7;s4;s5;s6;/rC:;;;;;;;;;;;;;;; 0.000000 6.025076 0.000000 7.615573 4.711112 0.000000 2.892972 3.147418 5.460535 0.000000 5.323692 4.185929 2.346227 3.549141 0.000000 6.386875 2.363132 2.350060 3.729134 2.379373 0.000000 2.900818 4.751946 4.824486 2.284899 2.483794 4.099029 0.000000 4.070274 2.436144 4.100796 1.398360 2.430593 2.355908 2.316327 0.000000 4.019924 3.702148 3.598008 2.221722 1.387115 2.718595 1.389267 1.404532 0.000000 5.443475 1.263996 3.705869 2.595974 2.923701 1.429675 3.696611 1.449092 2.515727 0.000000 6.447576 3.712010 1.256875 4.205397 1.408847 1.422804 3.752573 2.844393 2.437372 2.582732 0.000000 1.908983 4.437538 5.744499 1.388010 3.507366 4.495911 1.349115 2.231321 2.151091 3.661498 4.554005 0.000000 3.126311 3.105763 6.252637 1.020562 4.497332 4.294946 3.264656 2.161930 3.213864 2.969016 4.998985 2.167234 0.000000 5.655559 5.207514 2.575292 4.325061 1.021843 3.308079 2.758841 3.359296 2.104935 3.945530 2.088976 3.998340 5.318012 0.000000 7.358056 2.565213 2.518637 4.618274 3.285336 1.025495 5.124523 3.293691 3.743323 2.094753 2.065645 5.483246 5.063705 4.127808 0.000000 C5H3BrN4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.98309999999992 AuxInfo=1/0/N:8,9,10,12,11,1,4,7,5,6,2,3/CRV:1.3,2.3,3.3,4.3,5.3,8.2,11.1,12.1/rA:15BrO1O1NNNN2C3C3C3C3C3HHH/rB:;;;;;;s4;s5s7s8;s2s6s8;s3s5s6;s1s4s7;s4;s5;s6;/rC:;;;;;;;;;;;;;;; 1.7914369 0.3156699 0.2683788 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= 3003 NPrTT= 15646 LenC2= 2871 LenP2D= 10522. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 127 RedAO= T EigKep= 1.76D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 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= 124 124 125 125 125 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -574.263553257017 -573.263195381745 1.000357875272 -573.936596250719 -0.673400868974 -574.473900259144 -0.537304008425 -574.491469381517 -0.017569122373 -574.524218120799 -0.032748739281 -574.527278818510 -0.003060697711 -574.528016440181 -0.000737621671 -574.528066606693 -0.000050166513 -574.528078927882 -0.000012321188 -574.528079098533 -0.000000170651 -574.528079373834 -0.000000275301 -574.528079380611 -0.000000006777 -574.528079382575 -0.000000001964 -574.528079382680 -0.000000000105 -574.528079382689 -0.000000000009 -574.528079382692 -0.000000000003 -574.528079383 17 5.633217118867e+02 -2.619943189766e+03 8.409450499255e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=34153463. IVT= 68695 IEndB= 68695 NGot= 939524096 MDV= 906419146 LenX= 906419146 LenY= 906402576 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= 8128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523815 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=34089594. 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= 8128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 46 vectors produced by pass 0 Test12= 7.44D-15 2.08D-09 XBig12= 3.26D+02 1.07D+01. AX will form 46 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.44D-15 2.08D-09 XBig12= 1.33D+02 1.89D+00. 45 vectors produced by pass 2 Test12= 7.44D-15 2.08D-09 XBig12= 7.99D-01 2.93D-01. 45 vectors produced by pass 3 Test12= 7.44D-15 2.08D-09 XBig12= 1.41D-03 5.88D-03. 43 vectors produced by pass 4 Test12= 7.44D-15 2.08D-09 XBig12= 7.33D-07 1.35D-04. 16 vectors produced by pass 5 Test12= 7.44D-15 2.08D-09 XBig12= 6.50D-11 1.09D-06. 2 vectors produced by pass 6 Test12= 7.44D-15 2.08D-09 XBig12= 1.66D-14 2.82D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 242 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.687 2.050 102.622 -0.016 0.006 37.574 297.119 1.480 253.347 -0.029 0.016 54.301 (Enter /mnt/data/applications/G09/g09/l716.exe) PT475.900S 2017-04-29T12:58:41.000+02:00 -18.76918 -18.76560 -14.10787 -14.08244 -14.07039 -14.04500 -10.06828 -10.04919 -10.04683 -10.01778 -9.98400 -1.01016 -0.99409 -0.97602 -0.91436 -0.87207 -0.85316 -0.80740 -0.73271 -0.64773 -0.63408 -0.60696 -0.59307 -0.54085 -0.51364 -0.47740 -0.46539 -0.45451 -0.42765 -0.42205 -0.39219 -0.38290 -0.38106 -0.33741 -0.31243 -0.29952 -0.28090 -0.27583 -0.26190 -0.25896 -0.23512 -0.22412 -0.09732 -0.08169 -0.04888 -0.04033 0.00832 0.03174 0.03737 0.04120 0.05788 0.06519 0.06890 0.09609 0.11550 0.12796 0.14484 0.15818 0.17107 0.20324 0.21197 0.23559 0.24913 0.25957 0.27516 0.27933 0.29049 0.29965 0.30515 0.31400 0.32375 0.35459 0.35685 0.38207 0.39550 0.40702 0.42252 0.43820 0.43970 0.44401 0.45611 0.47306 0.49604 0.50518 0.52642 0.53657 0.57073 0.57224 0.61163 0.63328 0.67995 0.69505 0.72161 0.75786 0.75797 0.77559 0.78418 0.80356 0.80676 0.81269 0.83647 0.87054 0.90637 0.92986 0.96036 0.99781 1.02790 1.08786 1.15561 1.28911 1.37485 1.38857 1.45660 1.62680 1.68676 7.97322 22.28373 22.35437 22.41468 22.51796 22.62856 31.41195 31.43086 31.43959 31.50955 41.51521 41.53574 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br O O N N N N C C C C C H H H 0.105389 -0.240527 -0.234995 -0.338193 -0.355983 -0.404666 0.005069 0.145810 0.093920 0.142376 0.156317 -0.168886 0.360185 0.363697 0.370487 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br O O N N N N C C C C C 0.105389 -0.240527 -0.234995 0.021992 0.007714 -0.034179 0.005069 0.145810 0.093920 0.142376 0.156317 -0.168886 0.00000 1.25179759e+00 2.53583955e-01 -3.85022869e-06 1.69687323e+02 2.04998768e+00 1.02621920e+02 -1.56555690e-02 5.74460409e-03 3.75738096e+01 -6.3519 -4.8351 -0.0006 -0.0003 0.0001 17.5883 76.4295 140.0399 148.1956 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 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 76.4179 140.0379 148.1931 173.0363 227.6789 252.2002 338.5645 341.1884 376.4225 483.6678 508.2645 607.7012 623.0033 624.7435 644.5811 659.3896 667.8873 701.1458 737.7433 767.6582 831.4030 930.2746 958.1683 1101.9171 1144.5756 1205.6965 1255.8402 1294.4275 1342.1050 1363.4214 1377.5118 1419.9022 1525.8756 1574.4154 1663.1791 1677.6871 3524.3605 3567.3160 3583.5328 12.4546 13.7475 7.6923 8.8519 8.1995 22.5326 9.4201 7.8397 10.8412 9.5714 8.4885 2.9923 12.3347 1.4749 2.7265 5.2988 1.3396 3.6173 3.7166 2.8888 6.4466 8.2332 3.7348 6.2349 2.1200 9.1118 5.1671 2.8577 6.1190 1.9046 2.6067 2.7762 4.8713 10.5839 8.3499 5.8311 1.0770 1.0786 1.0828 0.0429 0.1588 0.0995 0.1562 0.2504 0.8444 0.6362 0.5377 0.9051 1.3192 1.2920 0.6511 2.8207 0.3392 0.6674 1.3574 0.3521 1.0477 1.1918 1.0030 2.6255 4.1980 2.0202 4.4604 1.6364 7.8042 4.8014 2.8211 6.4939 2.0860 2.9143 3.2978 6.6824 15.4574 13.6085 9.6700 7.8817 8.0868 8.1929 0.2023 2.7862 1.2737 5.2752 1.7238 0.0597 24.8372 4.8770 7.0134 20.0021 15.3444 3.6128 0.8962 58.3789 75.9864 5.7244 76.8773 2.1762 52.3254 139.6870 2.9690 8.7507 15.3083 46.7148 13.0557 63.5109 10.9161 67.1127 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