Gaussian 09 GINC-KIMIK2022 CBGUSER 000219646 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 193.9849999999999 0 1 AuxInfo=1/0/N:8,9,10,4,5,7,6,1,3,2/E:(1,2)(4,5)/CRV:7.3,10.1/rA:24BrO1NCCC3CCCCHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s1s6;s4;s5;s7;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16028.inp" -scrdir="/scratch/" chk=000219646.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219646 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 10 7 6 4 5 6 8 11 12 9 13 14 7 10 15 16 17 18 19 20 21 22 23 24 1.9819 1.2218 1.4941 1.4833 1.3927 1.5268 1.1193 1.1107 1.5293 1.1122 1.1152 1.5299 1.5104 1.1126 1.095 1.0995 1.0958 1.0973 1.0958 1.0964 1.1044 1.0968 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 3 8 8 11 3 3 3 9 9 13 2 2 3 1 1 1 6 6 10 4 4 4 16 16 17 5 5 5 19 19 20 7 7 7 22 22 23 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 6 6 8 11 12 11 12 12 9 13 14 13 14 14 3 7 7 6 10 15 10 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 116.2149 117.9522 125.3543 110.8236 108.7221 109.3767 109.8232 110.9779 107.0159 111.7307 110.7731 108.4714 110.4342 109.9852 105.2247 120.6414 121.9611 117.353 104.3359 110.6894 106.1559 111.6578 112.6586 110.9997 112.4183 111.067 110.9058 107.0078 107.8687 107.3386 111.7233 112.2673 110.9607 106.7492 107.3665 107.5064 111.5603 112.4048 110.9611 107.668 105.8695 108.077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 2 2 2 3 3 3 1 1 1 6 6 6 15 15 15 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 11 12 8 11 12 9 13 14 9 13 14 2 7 2 7 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 10 15 1 10 15 22 23 24 22 23 24 22 23 24 83.5329 -155.6708 -39.1364 -103.9735 16.8229 133.3572 92.52 -143.8958 -28.8824 -79.346 44.2381 159.2515 -3.5198 174.1021 168.2183 -14.1599 -61.6755 58.1919 177.4676 178.1826 -61.95 57.3256 60.0595 179.9269 -60.7975 -58.9771 60.9138 -178.7587 177.2475 -62.8615 57.4659 61.5452 -178.5639 -58.2364 106.7719 -12.8214 -138.5259 -70.8164 169.5903 43.8858 -64.2015 56.8546 178.0091 51.5676 172.6237 -66.2218 178.1814 -60.7625 60.3921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3828 NPrTT= 18573 LenC2= 3731 LenP2D= 13074. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 4.06D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00368 0.00383 0.00519 0.00576 0.00627 0.00873 0.02381 0.03907 0.04000 0.04176 0.04236 0.05324 0.05427 0.05494 0.05530 0.05593 0.05699 0.05713 0.05940 0.06030 0.09358 0.09590 0.11014 0.12597 0.12971 0.14397 0.15254 0.15809 0.15997 0.16000 0.16002 0.16008 0.16041 0.16056 0.16322 0.17993 0.21802 0.21989 0.23138 0.24270 0.25156 0.27154 0.29172 0.29437 0.29668 0.31050 0.31718 0.32107 0.32311 0.32467 0.32569 0.33120 0.33168 0.33703 0.33762 0.33877 0.34011 0.34066 0.34111 0.34158 0.34212 0.36182 0.42879 0.49289 0.80657 RFO step: Lambda=-3.62035737D-07. 1 2 0.00123273 0.00000092 0.00000104 0.00000079 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 3.91696 2.40588 2.80853 2.80094 2.62038 2.91673 2.08422 2.08976 2.91991 2.08444 2.09081 2.91127 2.88123 2.08034 2.08930 2.08430 2.08904 2.08802 2.08832 2.08913 2.07999 2.08320 2.09321 2.04383 2.05039 2.18773 1.95853 1.88148 1.88177 1.91217 1.93515 1.89278 1.97464 1.91747 1.87175 1.93364 1.91292 1.84810 2.12873 2.09674 2.05728 1.87830 1.89916 1.78294 1.96249 1.97288 1.95627 1.94652 1.91931 1.92413 1.89460 1.88690 1.89111 1.93947 1.94166 1.92534 1.88127 1.88639 1.88775 1.92806 1.93758 1.90178 1.92025 1.87575 1.89903 1.57906 -2.59705 -0.55692 -1.51218 0.59490 2.63503 1.53113 -2.58109 -0.58025 -1.66524 0.50572 2.50656 -0.02008 -3.13009 -3.10671 0.06647 -1.02500 1.07776 -3.12131 -3.11426 -1.01149 1.07262 1.08039 -3.10003 -1.01592 -0.99594 1.10035 -3.08783 3.12512 -1.06178 1.03323 1.09198 -3.09492 -0.99991 1.70816 -0.38308 -2.61970 -1.46441 2.72754 0.49091 -1.16618 0.96902 3.06014 0.91291 3.04811 -1.14395 -3.12494 -0.98975 1.10138 -0.00008 -0.00001 -0.00001 -0.00002 -0.00007 0.00001 0.00004 0.00004 0.00002 -0.00002 0.00005 -0.00004 0.00001 0.00003 -0.00007 -0.00004 -0.00006 -0.00007 -0.00006 -0.00005 -0.00003 -0.00004 -0.00005 -0.00010 0.00000 0.00011 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00014 -0.00013 0.00027 0.00005 0.00002 -0.00001 -0.00008 0.00004 0.00000 0.00002 0.00003 -0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00007 0.00001 0.00003 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00012 0.00013 -0.00004 0.00003 0.00001 0.00003 0.00000 0.00005 0.00008 -0.00003 0.00000 -0.00010 -0.00001 -0.00005 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 -0.00012 0.00001 0.00011 0.00002 -0.00016 0.00012 0.00002 -0.00008 0.00008 0.00007 0.00003 -0.00007 0.00012 -0.00014 -0.00002 0.00002 -0.00040 0.00036 0.00009 -0.00001 -0.00012 -0.00021 0.00017 0.00008 0.00003 0.00006 -0.00009 0.00000 -0.00004 0.00003 -0.00001 0.00005 -0.00006 0.00001 0.00002 0.00000 -0.00013 -0.00008 -0.00003 0.00011 0.00009 0.00005 -0.00124 -0.00131 -0.00123 -0.00144 -0.00151 -0.00143 0.00050 0.00072 0.00068 0.00070 0.00093 0.00089 0.00015 0.00056 -0.00006 0.00036 -0.00022 -0.00015 -0.00013 -0.00004 0.00002 0.00005 -0.00011 -0.00004 -0.00002 0.00003 0.00006 0.00005 -0.00016 -0.00012 -0.00014 -0.00012 -0.00008 -0.00009 0.00093 0.00101 0.00093 0.00053 0.00061 0.00053 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00013 0.00012 0.00011 -0.00055 -0.00007 0.00006 -0.00015 -0.00021 0.00004 0.00009 0.00006 0.00002 -0.00002 0.00014 0.00012 0.00014 0.00016 -0.00016 -0.00009 -0.00012 -0.00015 -0.00013 -0.00011 -0.00008 -0.00005 -0.00016 -0.00009 0.00006 0.00008 -0.00001 -0.00014 -0.00002 0.00006 -0.00002 0.00013 -0.00010 -0.00008 0.00046 -0.00033 0.00010 -0.00002 -0.00040 0.00007 0.00034 0.00049 0.00013 0.00012 -0.00003 -0.00032 -0.00032 0.00009 0.00014 -0.00013 0.00006 -0.00003 -0.00013 0.00010 -0.00015 -0.00009 0.00010 -0.00002 0.00008 -0.00030 0.00010 0.00017 0.00008 -0.00001 -0.00004 0.00185 0.00182 0.00190 0.00085 0.00083 0.00091 -0.00087 -0.00144 -0.00125 0.00021 -0.00036 -0.00017 0.00104 0.00078 -0.00004 -0.00030 -0.00107 -0.00085 -0.00100 -0.00093 -0.00071 -0.00086 -0.00112 -0.00090 -0.00105 -0.00052 -0.00043 -0.00050 -0.00009 0.00000 -0.00007 0.00007 0.00015 0.00009 0.00024 -0.00023 0.00051 0.00049 0.00002 0.00076 -0.00050 -0.00054 -0.00042 0.00018 0.00015 0.00026 -0.00055 -0.00058 -0.00047 -0.00042 0.00007 0.00002 -0.00012 -0.00020 0.00007 0.00009 0.00011 0.00009 -0.00005 0.00014 0.00002 0.00013 0.00011 -0.00017 -0.00010 -0.00013 -0.00018 -0.00014 -0.00013 -0.00010 -0.00008 -0.00013 -0.00021 0.00008 0.00019 0.00000 -0.00030 0.00010 0.00008 -0.00010 0.00022 -0.00003 -0.00004 0.00039 -0.00022 -0.00004 -0.00004 -0.00038 -0.00033 0.00070 0.00058 0.00011 0.00000 -0.00024 -0.00014 -0.00024 0.00012 0.00020 -0.00022 0.00006 -0.00007 -0.00010 0.00009 -0.00011 -0.00015 0.00011 0.00000 0.00007 -0.00043 0.00002 0.00014 0.00019 0.00009 0.00000 0.00061 0.00052 0.00067 -0.00058 -0.00067 -0.00052 -0.00038 -0.00072 -0.00057 0.00091 0.00057 0.00072 0.00119 0.00134 -0.00010 0.00006 -0.00129 -0.00100 -0.00113 -0.00097 -0.00068 -0.00081 -0.00123 -0.00094 -0.00107 -0.00050 -0.00037 -0.00045 -0.00025 -0.00012 -0.00020 -0.00005 0.00008 0.00000 0.00117 0.00079 0.00144 0.00102 0.00063 0.00129 -0.00048 -0.00052 -0.00042 0.00018 0.00014 0.00024 -0.00042 -0.00046 -0.00036 3.91654 2.40595 2.80855 2.80081 2.62018 2.91681 2.08431 2.08987 2.92000 2.08439 2.09096 2.91129 2.88136 2.08045 2.08912 2.08420 2.08891 2.08784 2.08818 2.08900 2.07989 2.08312 2.09307 2.04362 2.05047 2.18792 1.95853 1.88118 1.88186 1.91225 1.93505 1.89299 1.97461 1.91743 1.87214 1.93342 1.91288 1.84806 2.12836 2.09641 2.05798 1.87889 1.89927 1.78295 1.96225 1.97274 1.95604 1.94664 1.91951 1.92391 1.89466 1.88682 1.89101 1.93955 1.94155 1.92518 1.88138 1.88640 1.88782 1.92763 1.93760 1.90192 1.92044 1.87584 1.89903 1.57967 -2.59654 -0.55625 -1.51276 0.59422 2.63451 1.53076 -2.58181 -0.58083 -1.66432 0.50629 2.50728 -0.01889 -3.12874 -3.10680 0.06653 -1.02629 1.07677 -3.12244 -3.11523 -1.01217 1.07180 1.07916 -3.10097 -1.01699 -0.99644 1.09998 -3.08828 3.12487 -1.06190 1.03303 1.09193 -3.09484 -0.99991 1.70933 -0.38229 -2.61826 -1.46339 2.72817 0.49220 -1.16666 0.96849 3.05973 0.91309 3.04824 -1.14371 -3.12536 -0.99021 1.10102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000265 0.000043 0.006005 0.001233 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.020959e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 10 7 6 4 5 6 8 11 12 9 13 14 7 10 15 16 17 18 19 20 21 22 23 24 2.0728 1.2731 1.4862 1.4822 1.3866 1.5435 1.1029 1.1059 1.5451 1.103 1.1064 1.5406 1.5247 1.1009 1.1056 1.103 1.1055 1.1049 1.1051 1.1055 1.1007 1.1024 1.1077 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 4 4 5 3 3 3 8 8 11 3 3 3 9 9 13 2 2 3 1 1 1 6 6 10 4 4 4 16 16 17 5 5 5 19 19 20 7 7 7 22 22 23 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 6 6 8 11 12 11 12 12 9 13 14 13 14 14 3 7 7 6 10 15 10 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 117.103 117.4787 125.3479 112.2156 107.8007 107.8172 109.5591 110.8758 108.4482 113.1384 109.8632 107.2434 110.7893 109.6024 105.8883 121.9675 120.1343 117.8735 107.6188 108.8139 102.1551 112.4422 113.0378 112.0862 111.5273 109.9684 110.2446 108.5523 108.1112 108.3524 111.1232 111.2489 110.3138 107.789 108.0825 108.16 110.4698 111.0149 108.964 110.0223 107.4728 108.8063 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 2 2 2 3 3 3 1 1 1 6 6 6 15 15 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 10 10 8 11 12 8 11 12 9 13 14 9 13 14 2 7 2 7 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 10 15 1 10 15 22 23 24 22 23 24 22 23 90.4734 -148.8002 -31.9091 -86.6413 34.0851 150.9762 87.7275 -147.8858 -33.2461 -95.4111 28.9757 143.6153 -1.1504 -179.3409 -178.0012 3.8083 -58.7284 61.7513 -178.8381 -178.4339 -57.9542 61.4564 61.9019 -177.6184 -58.2078 -57.0632 63.0453 -176.9194 179.0561 -60.8354 59.1999 62.5657 -177.3258 -57.2906 97.8705 -21.9486 -150.0978 -83.9045 156.2764 28.1272 -66.817 55.5205 175.3333 52.3061 174.6436 -65.5436 -179.0459 -56.7084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 193.9849999999999 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19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21375 0.76799 1.36333 1.33523 0.95923 0.54878 0.51305 0.19388 0.02903 0.03244 0.02596 1.13242 0.85927 0.96830 0.84414 1.31469 1.06029 1.04076 0.44068 0.25960 0.31414 1.15923 0.83107 0.82062 0.70434 0.94828 0.99382 1.12491 0.05197 0.15126 0.33952 1.17433 0.81428 0.73236 0.63206 0.80928 0.89844 0.91928 0.09340 0.14365 0.13819 1.17432 0.81429 0.73245 0.63826 0.95760 0.78375 0.89157 0.19635 0.04963 0.12538 1.17447 0.81417 0.78733 0.20456 0.88005 0.84191 0.79461 0.00814 0.05698 0.12682 1.17447 0.81396 0.72387 0.78056 0.90714 0.94012 0.72140 0.14020 0.26858 0.10485 1.17422 0.81436 0.72823 0.66795 0.92575 0.90968 0.88731 0.21729 0.18970 0.14477 1.17423 0.81435 0.72847 0.66590 0.92757 0.89347 0.90105 0.22768 0.15793 0.17078 1.17420 0.81431 0.72533 0.68699 0.87628 0.94527 0.90642 0.14252 0.21806 0.16889 0.50131 0.23808 0.51458 0.27928 0.51012 0.24935 0.51118 0.26867 0.50901 0.19554 0.51548 0.27522 0.51054 0.24319 0.51264 0.26782 0.51275 0.26004 0.51510 0.26783 0.51240 0.26296 0.50363 0.22726 0.51096 0.25373 0.50783 0.25953 -1.8762 3.1954 -0.0132 3.7056 -66.2086 -72.0429 -75.5497 1.8754 3.0882 2.9631 5.0585 -0.7758 -4.2827 1.8754 3.0882 2.9631 -43.2536 -3.1645 40.9786 -18.9154 -4.6591 25.8380 -17.8327 -0.0695 8.9777 4.2076 -1444.4305 -678.2055 -570.5489 7.4319 78.1303 1.9055 -3.9652 56.5046 5.3250 -351.8376 -347.5765 -220.0480 -3.8610 18.8510 -1.7110 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.9849999999999 AuxInfo=1/0/N:8,9,10,4,5,7,6,1,3,2/E:(1,2)(4,5)/CRV:7.3,10.1/rA:24BrO1NCCC3CCCCHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s1s6;s4;s5;s7;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.686563 0.000000 3.580818 2.326586 0.000000 4.841527 2.756897 1.486209 0.000000 3.693492 3.708630 1.482192 2.532373 0.000000 2.933056 1.273139 1.386646 2.456305 2.549078 0.000000 2.072766 2.442046 2.508712 3.870811 2.969569 1.540577 0.000000 5.014986 3.373629 2.515103 1.543469 3.368849 3.269734 4.634842 0.000000 4.821567 4.565941 2.526710 3.357595 1.545148 3.458676 3.681751 4.532607 0.000000 2.942684 2.819094 3.785386 4.970426 4.425080 2.547826 1.524683 5.767426 4.913351 0.000000 5.297978 2.396252 2.104155 1.102922 3.384857 2.558062 4.061434 2.176819 3.992864 4.865951 0.000000 5.608377 3.753088 2.106540 1.105855 2.596187 3.310617 4.577776 2.195828 3.026854 5.733417 1.792003 0.000000 2.873836 3.959795 2.127110 3.401934 1.103040 2.715491 2.602621 4.005499 2.194093 4.102449 4.211926 3.643946 0.000000 4.292379 4.365758 2.096016 2.591349 1.106412 3.338368 3.932173 3.044412 2.181449 5.419084 3.634250 2.452416 1.763251 0.000000 2.543460 3.314747 2.683512 4.144269 2.620514 2.216457 1.100867 5.071005 2.987431 2.190613 4.466528 4.616078 2.167829 3.671320 0.000000 4.896412 4.098884 2.790573 2.203866 3.169115 3.713817 4.854949 1.105609 4.444607 6.153431 3.106418 2.571986 3.682423 2.550512 5.159689 0.000000 4.587221 2.910625 2.788938 2.182099 3.847311 3.069952 4.387423 1.102962 5.137155 5.364139 2.500531 3.104544 4.266043 3.712543 5.035361 1.793008 0.000000 6.105445 4.142254 3.465841 2.187510 4.297787 4.224704 5.660506 1.105474 5.294834 6.715279 2.528598 2.529196 5.031465 3.872533 6.095262 1.790064 1.790647 0.000000 5.690682 4.766755 2.787812 3.134727 2.199748 3.853233 4.400404 4.422998 1.104934 5.541192 3.661342 2.510740 3.114915 2.552613 3.850314 4.463130 5.171105 4.990149 0.000000 4.714487 4.427223 2.834975 3.863605 2.201456 3.350996 3.273404 5.162217 1.105094 4.269438 4.271271 3.712042 2.559567 3.108002 2.449478 5.217603 5.612538 5.967408 1.785555 0.000000 5.290727 5.585561 3.472979 4.278145 2.189906 4.418498 4.442923 5.288474 1.105518 5.703449 5.014690 3.842233 2.535326 2.506787 3.611173 5.004320 5.942850 6.035287 1.789227 1.790234 0.000000 3.156950 2.557876 4.117044 5.101791 5.001256 2.744793 2.170237 5.697267 5.684253 1.100681 4.878813 6.002192 4.729101 5.895960 3.099388 6.178634 5.109656 6.588188 6.229101 5.152568 6.536571 0.000000 3.053301 3.889437 4.646837 5.935897 5.040658 3.506409 2.178392 6.694981 5.453517 1.102380 5.917114 6.653964 4.523640 6.042856 2.528715 6.971595 6.286726 7.686955 6.204874 4.735943 6.095543 1.804888 0.000000 3.944905 2.981725 3.959588 5.023677 4.652444 2.829202 2.156218 6.042787 4.842774 1.107678 4.757275 5.680272 4.536000 5.700434 2.540593 6.540433 5.751562 6.903979 5.323447 4.060596 5.698429 1.780614 1.797073 0.000000 1.1469592 0.5497847 0.5295847 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= 129 129 129 129 129 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3828 NPrTT= 18573 LenC2= 3729 LenP2D= 13028. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 4.00D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 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= 128 128 128 128 128 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -417.683329728187 -417.447701133124 0.235628595063 -417.784450595370 -0.336749462246 -417.868664343476 -0.084213748106 -417.944305913716 -0.075641570240 -417.960618335069 -0.016312421352 -417.962066972993 -0.001448637925 -417.962257059356 -0.000190086363 -417.962261725124 -0.000004665768 -417.962262260528 -0.000000535404 -417.962262297226 -0.000000036698 -417.962262298830 -0.000000001604 -417.962262298966 -0.000000000136 -417.962262298981 -0.000000000015 -417.962262298969 0.000000000012 -417.962262299 15 4.073077567378e+02 -2.061651805155e+03 6.895567723341e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=36326809. IVT= 70069 IEndB= 70069 NGot= 939524096 MDV= 904295723 LenX= 904295723 LenY= 904278641 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= 8385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -7.38168297e-01 1.25718576e+00 -5.19466432e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008790745 -0.002979708 -0.023608466 0.011413653 -0.057009063 0.039764040 -0.009945535 0.004520042 0.001838915 0.005025835 -0.001319223 0.010213513 0.002078824 -0.002947838 -0.007432577 -0.019506486 0.047288540 -0.030918166 -0.002792739 0.012672574 0.013654694 0.000272316 -0.005614156 -0.003577595 -0.003435551 0.005127542 0.002426158 0.010565702 -0.009630782 0.004035350 0.000751373 0.007723088 -0.007896313 0.002138640 0.000450089 -0.001674321 -0.002750017 -0.002295982 0.003616673 0.004740424 -0.001561709 0.003954235 -0.000217509 -0.006598171 -0.002829810 -0.002274734 0.005157185 -0.004570183 0.003247949 -0.001560584 0.000651033 -0.005833968 -0.002646168 0.002048331 -0.004335007 -0.001861868 0.002780816 0.006019055 -0.000450348 0.001942638 -0.000965537 0.005440049 -0.003436920 -0.002513146 0.001221450 -0.001286082 0.002007202 0.003996998 -0.002808668 -0.002481489 0.002878041 0.003112704 0.057009063 0.012189100 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -417.972336378792 -417.972362273216 -0.000025894425 -417.972361771517 0.000000501699 -417.972362403596 -0.000000632079 -417.972362482316 -0.000000078721 -417.972362494299 -0.000000011982 -417.972362495087 -0.000000000789 -417.972362495113 -0.000000000026 -417.972362495106 0.000000000007 -417.972362495 9 4.069741324157e+02 -2.048581040401e+03 6.831819255870e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=36326809. IVT= 70069 IEndB= 70069 NGot= 939524096 MDV= 904295723 LenX= 904295723 LenY= 904278641 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= 8385 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 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 -18.733491 -14.038372 -10.003772 -9.971790 -9.948811 -9.935726 -9.905302 -9.897472 -9.888933 -0.948328 -0.859079 -0.758876 -0.707955 -0.687813 -0.674633 -0.605904 -0.590507 -0.554798 -0.484416 -0.468555 -0.447378 -0.413318 -0.402207 -0.399996 -0.384271 -0.366244 -0.361361 -0.350376 -0.346120 -0.336166 -0.329668 -0.325843 -0.314852 -0.309346 -0.299340 -0.246465 -0.243740 -0.209615 -0.204388 -0.084608 -0.002572 0.038577 0.042451 0.056108 0.081736 0.089476 0.091175 0.102094 0.105029 0.109998 0.117487 0.137106 0.144446 0.150831 0.156865 0.162333 0.170414 0.173264 0.178395 0.183495 0.193500 0.196572 0.202830 0.211016 0.237950 0.250024 0.253240 0.259937 0.278255 0.287367 0.290912 0.301916 0.309681 0.331972 0.346213 0.371994 0.373691 0.381257 0.410922 0.416735 0.422905 0.432926 0.445135 0.462924 0.477434 0.492469 0.509321 0.524386 0.535811 0.572948 0.645269 0.673971 0.706700 0.782319 0.792714 0.863490 0.874334 0.890014 0.897354 0.918876 0.939664 0.971271 0.983708 1.025084 1.046361 1.066631 1.080617 1.092546 1.098934 1.111337 1.123915 1.140608 1.166621 1.188457 1.250141 1.275980 1.410461 1.446550 1.702125 6.560611 22.394592 22.499076 22.524044 22.554509 22.610399 22.630787 22.640359 31.501551 41.566112 29.117579 22.046434 15.958209 15.958912 15.958966 15.958965 15.957253 15.956255 15.957228 2.399696 2.074274 0.971545 1.417516 1.251033 1.340303 1.485821 1.403408 1.437727 1.396824 1.193496 1.178402 1.093806 1.089646 0.999293 1.182045 1.368859 1.439365 1.400829 1.160101 1.164734 1.175869 1.342990 1.314567 1.170718 1.290426 0.836739 0.749130 2.024738 2.263364 1.536951 1.724632 0.631973 0.554817 0.420904 1.211536 1.006311 1.142520 1.299499 1.460038 1.195493 1.114251 1.271771 1.060152 0.991714 1.021151 1.152665 1.147191 0.929999 1.128388 1.091742 1.263427 1.210677 1.345605 1.309792 1.377495 1.313640 1.147967 1.394637 1.476922 1.398214 1.446790 1.763891 1.821469 1.739943 1.963024 1.866745 2.022901 1.685460 2.651478 1.914469 1.933492 1.931169 1.544276 1.836467 1.693737 1.776044 2.638654 1.786605 1.867454 1.900022 2.356348 2.217499 2.449720 2.516428 2.415053 2.902584 2.897281 2.872531 2.794070 3.129978 2.818269 3.010069 2.919482 2.803221 2.582022 2.692639 2.583699 2.596284 2.589819 2.623281 2.676888 2.601059 2.667271 2.700560 2.705559 2.755711 2.801256 3.894872 5.184588 3.207342 57.399342 57.407449 57.408163 57.397634 57.376902 57.376819 57.381923 80.072778 105.844233 4.069741324157D+02 PT1061.400S 2017-11-27T20:44:34.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br O N C C C C C C C H H H H H H H H H H H H H H 0.017336 -0.234293 -0.125012 -0.355268 -0.363594 0.310959 -0.575145 -0.659265 -0.661431 -0.658261 0.260606 0.206142 0.240521 0.220158 0.295453 0.209304 0.246268 0.219548 0.227204 0.217074 0.224636 0.269109 0.235312 0.232640 0.00000 -9.93573 -9.90530 -9.89747 -9.88893 -0.94833 -0.85908 -0.75888 -0.70796 -0.68781 -0.67463 -0.60590 -0.59051 -0.55480 -0.48442 -0.46856 -0.44738 -0.41332 -0.40221 -0.40000 -0.38427 -0.36624 -0.36136 -0.35038 -0.34612 -0.33617 -0.32967 -0.32584 -0.31485 -0.30935 -0.29934 -0.24646 -0.24374 -0.20962 -0.20439 -0.08461 -0.00257 0.03858 0.04245 0.05611 0.08174 0.08948 0.09117 0.10209 0.10503 0.11000 0.11749 0.13711 0.14445 0.15083 0.15686 0.16233 0.17041 0.17326 0.17839 0.18350 0.19350 0.19657 0.20283 0.21102 0.23795 0.25002 0.25324 0.25994 0.27826 0.28737 0.29091 0.30192 0.30968 0.33197 0.34621 0.37199 0.37369 0.38126 0.41092 0.41674 0.42290 0.43293 0.44513 0.46292 0.47743 0.49247 0.50932 0.52439 0.53581 0.57295 0.64527 0.67397 0.70670 0.78232 0.79271 0.86349 0.87433 0.89001 0.89735 0.91888 0.93966 0.97127 0.98371 1.02508 1.04636 1.06663 1.08062 1.09255 1.09893 1.11134 1.12391 1.14061 1.16662 1.18846 1.25014 1.27598 1.41046 1.44655 1.70212 6.56061 22.39459 22.49908 22.52404 22.55451 22.61040 22.63079 22.64036 31.50155 41.56611 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 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 -18.73349 -14.03837 -10.00377 -9.97179 -9.94881 -9.93573 -9.90530 -9.89747 -9.88893 -0.94833 -0.85908 -0.75888 -0.70796 -0.68781 -0.67463 -0.60590 -0.59051 -0.55480 -0.48442 -0.46856 -0.44738 -0.41332 -0.40221 -0.40000 -0.38427 -0.36624 -0.36136 -0.35038 -0.34612 -0.33617 -0.32967 -0.32584 -0.31485 -0.30935 -0.29934 -0.24646 -0.24374 -0.20962 -0.20439 -0.08461 -0.00257 0.03858 0.04245 0.05611 0.08174 0.08948 0.09117 0.10209 0.10503 0.11000 0.11749 0.13711 0.14445 0.15083 0.15686 0.16233 0.17041 0.17326 0.17839 0.18350 0.19350 0.19657 0.20283 0.21102 0.23795 0.25002 0.25324 0.25994 0.27826 0.28737 0.29091 0.30192 0.30968 0.33197 0.34621 0.37199 0.37369 0.38126 0.41092 0.41674 0.42290 0.43293 0.44513 0.46292 0.47743 0.49247 0.50932 0.52439 0.53581 0.57295 0.64527 0.67397 0.70670 0.78232 0.79271 0.86349 0.87433 0.89001 0.89735 0.91888 0.93966 0.97127 0.98371 1.02508 1.04636 1.06663 1.08062 1.09255 1.09893 1.11134 1.12391 1.14061 1.16662 1.18846 1.25014 1.27598 1.41046 1.44655 1.70212 6.56061 22.39459 22.49908 22.52404 22.55451 22.61040 22.63079 22.64036 31.50155 41.56611 0.00006 0.00006 -0.00054 0.00010 0.00016 -0.00006 -0.00007 -0.00023 -0.00005 0.01307 0.01039 0.39707 -0.09201 0.36051 -0.23587 0.07275 0.03622 -0.10028 -0.02164 -0.04955 0.03777 -0.07582 0.05538 0.05899 -0.02252 0.00900 0.03078 0.01198 -0.01654 0.02092 0.01372 0.00867 -0.00266 0.02320 -0.02678 -0.00169 -0.00654 0.00463 0.00314 0.14270 -0.07219 -0.02286 -0.01597 0.00901 -0.02976 -0.02801 0.02670 -0.03184 -0.00001 -0.05492 -0.02364 0.00760 -0.00900 0.00571 -0.01918 -0.01109 -0.01800 0.00971 0.01450 -0.03562 -0.03010 0.00282 0.01159 -0.00950 -0.01936 -0.00921 0.05503 0.01651 -0.03321 0.02416 0.00912 0.00344 0.01454 0.03478 -0.00394 0.01188 -0.07977 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-0.09506 -0.02560 -0.11647 -0.04061 0.01529 -0.00920 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21523 0.76782 1.33617 1.35071 0.95547 0.54611 0.54804 0.22035 0.03172 0.03416 0.02493 1.13252 0.85919 0.97134 0.86959 1.31138 1.02910 1.03449 0.45313 0.24859 0.36333 1.15923 0.83106 0.82329 0.69805 0.95449 0.98925 1.12337 0.05081 0.12852 0.35294 1.17433 0.81427 0.73570 0.62406 0.80598 0.89962 0.92424 0.09488 0.12244 0.15470 1.17431 0.81429 0.73339 0.64485 0.96592 0.78097 0.88817 0.20792 0.04839 0.12976 1.17454 0.81421 0.78727 0.22322 0.87036 0.84534 0.76933 0.00778 0.03211 0.14797 1.17457 0.81395 0.72906 0.78404 0.89407 0.94197 0.68814 0.13916 0.24184 0.14194 1.17425 0.81439 0.72658 0.67999 0.92451 0.90111 0.88215 0.21852 0.18203 0.15210 1.17426 0.81438 0.72714 0.67399 0.92352 0.88521 0.89618 0.22336 0.15249 0.17232 1.17423 0.81432 0.72660 0.69295 0.87346 0.94887 0.89412 0.14616 0.21442 0.15752 0.50920 0.23268 0.51657 0.27881 0.51391 0.23512 0.51443 0.25677 0.51457 0.19118 0.51050 0.28271 0.50808 0.23365 0.50885 0.27460 0.50984 0.26845 0.51046 0.27283 0.50841 0.26829 0.50377 0.22031 0.50863 0.25823 0.50503 0.26957 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br O N C C C C C C C H H H H H H H H H H H H H H -0.030696 -0.272658 -0.111002 -0.350236 -0.387983 0.327878 -0.548737 -0.655629 -0.642843 -0.642634 0.258120 0.204619 0.250973 0.228806 0.294255 0.206788 0.258266 0.216549 0.221703 0.216710 0.223303 0.275915 0.233136 0.225397 0.00000 -9.37188505e-01 1.43338944e+00 2.66476312e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3821 3.6433 0.6773 4.4053 -66.8964 -73.6990 -74.8795 1.7008 3.8758 2.3212 4.9286 -1.8740 -3.0546 1.7008 3.8758 2.3212 -58.3629 -0.6410 56.5578 -23.9767 -5.7752 31.0845 -21.4719 -2.7094 13.0011 4.1122 -1534.8603 -739.3262 -579.8033 5.6607 128.7852 0.6378 4.8600 105.3483 5.9278 -375.7482 -364.7808 -232.2580 -0.2507 37.0825 -2.6656 0 -417.9723625 6.194E-9 5.768E-5 3.6642879,-1.3932936,-2.2709943,1.2645134,2.8815963,1.7257652 C01 [X(C7H14Br1N1O1)] -0.9371885 1.4333894 0.2664763 @ -0.000006559 0.000038374 0.000069808 -0.000000296 0.000007453 -0.000012091 0.000120733 -0.000154070 0.000041895 -0.000052660 0.000047992 0.000008235 -0.000019602 -0.000099126 0.000013088 -0.000021659 0.000228034 -0.000042819 0.000010825 -0.000179475 -0.000129285 0.000012484 0.000006591 -0.000074689 -0.000019551 0.000059061 0.000097169 0.000053359 0.000019459 0.000089654 0.000047987 -0.000026541 0.000023316 -0.000033396 0.000021235 -0.000015831 -0.000028352 0.000015783 0.000006540 -0.000043804 0.000036164 -0.000034952 0.000020250 0.000032002 0.000031304 -0.000002355 -0.000047519 0.000056038 -0.000039227 0.000014204 -0.000011339 0.000055952 0.000021936 -0.000006136 0.000050425 0.000015006 -0.000041569 -0.000049358 -0.000017243 -0.000033361 -0.000000870 -0.000054711 0.000023873 -0.000042978 0.000028604 -0.000024455 -0.000034341 -0.000003776 0.000013300 0.000022994 -0.000009439 -0.000047693 193.9849999999999 AuxInfo=1/0/N:8,9,10,4,5,7,6,1,3,2/E:(1,2)(4,5)/CRV:7.3,10.1/rA:24BrO1NCCC3CCCCHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s1s6;s4;s5;s7;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000219646 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H14BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 193.9849999999999 0 1 AuxInfo=1/0/N:8,9,10,4,5,7,6,1,3,2/E:(1,2)(4,5)/CRV:7.3,10.1/rA:24BrO1NCCC3CCCCHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s1s6;s4;s5;s7;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20589.inp" -scrdir="/scratch/" chk=000219646-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 000219646 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000271 0.000061 0.023185 0.009007 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.217230e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 540.4526180203 129 291 129 39 39 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.9849999999999 AuxInfo=1/0/N:8,9,10,4,5,7,6,1,3,2/E:(1,2)(4,5)/CRV:7.3,10.1/rA:24BrO1NCCC3CCCCHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s1s6;s4;s5;s7;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.686563 0.000000 3.580818 2.326587 0.000000 4.841528 2.756898 1.486209 0.000000 3.693493 3.708630 1.482192 2.532373 0.000000 2.933057 1.273139 1.386647 2.456304 2.549078 0.000000 2.072767 2.442045 2.508712 3.870811 2.969569 1.540578 0.000000 5.014987 3.373630 2.515103 1.543468 3.368849 3.269733 4.634842 0.000000 4.821567 4.565941 2.526710 3.357595 1.545148 3.458676 3.681751 4.532608 0.000000 2.942684 2.819094 3.785386 4.970425 4.425080 2.547826 1.524682 5.767425 4.913350 0.000000 5.297979 2.396252 2.104156 1.102923 3.384857 2.558062 4.061434 2.176819 3.992864 4.865950 0.000000 5.608377 3.753089 2.106540 1.105855 2.596186 3.310616 4.577776 2.195827 3.026854 5.733417 1.792004 0.000000 2.873836 3.959796 2.127110 3.401935 1.103040 2.715492 2.602621 4.005499 2.194093 4.102449 4.211926 3.643945 0.000000 4.292380 4.365758 2.096016 2.591350 1.106412 3.338368 3.932173 3.044412 2.181450 5.419084 3.634251 2.452416 1.763251 0.000000 2.543461 3.314747 2.683512 4.144270 2.620513 2.216458 1.100868 5.071005 2.987430 2.190613 4.466529 4.616078 2.167829 3.671320 0.000000 4.896412 4.098884 2.790572 2.203866 3.169115 3.713817 4.854949 1.105609 4.444606 6.153430 3.106419 2.571985 3.682423 2.550512 5.159689 0.000000 4.587221 2.910626 2.788938 2.182099 3.847311 3.069952 4.387423 1.102961 5.137155 5.364139 2.500532 3.104544 4.266043 3.712543 5.035361 1.793008 0.000000 6.105445 4.142254 3.465840 2.187509 4.297787 4.224703 5.660506 1.105474 5.294834 6.715278 2.528598 2.529196 5.031465 3.872533 6.095262 1.790064 1.790646 0.000000 5.690683 4.766755 2.787812 3.134728 2.199747 3.853233 4.400404 4.422999 1.104934 5.541191 3.661342 2.510740 3.114915 2.552613 3.850314 4.463130 5.171105 4.990149 0.000000 4.714488 4.427223 2.834975 3.863605 2.201456 3.350997 3.273404 5.162217 1.105093 4.269438 4.271272 3.712042 2.559567 3.108002 2.449477 5.217602 5.612538 5.967408 1.785554 0.000000 5.290728 5.585562 3.472979 4.278146 2.189906 4.418499 4.442923 5.288475 1.105518 5.703449 5.014690 3.842233 2.535326 2.506787 3.611173 5.004320 5.942850 6.035287 1.789227 1.790234 0.000000 3.156950 2.557875 4.117044 5.101791 5.001256 2.744793 2.170237 5.697267 5.684253 1.100681 4.878812 6.002192 4.729100 5.895960 3.099388 6.178634 5.109656 6.588188 6.229100 5.152568 6.536571 0.000000 3.053301 3.889436 4.646837 5.935897 5.040657 3.506409 2.178392 6.694981 5.453517 1.102380 5.917114 6.653964 4.523640 6.042857 2.528716 6.971595 6.286726 7.686954 6.204873 4.735944 6.095543 1.804888 0.000000 3.944905 2.981724 3.959588 5.023677 4.652444 2.829202 2.156218 6.042787 4.842774 1.107678 4.757275 5.680272 4.536000 5.700434 2.540593 6.540433 5.751562 6.903978 5.323447 4.060596 5.698430 1.780613 1.797073 0.000000 C7H14BrNO 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 0 193.9849999999999 AuxInfo=1/0/N:8,9,10,4,5,7,6,1,3,2/E:(1,2)(4,5)/CRV:7.3,10.1/rA:24BrO1NCCC3CCCCHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s1s6;s4;s5;s7;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.1469591 0.5497846 0.5295847 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= 3828 NPrTT= 18573 LenC2= 3729 LenP2D= 13028. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 4.00D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 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= 128 128 128 128 128 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -417.696139088938 -417.219076812826 0.477062276113 -417.720458347401 -0.501381534576 -417.966147604277 -0.245689256875 -417.969528037375 -0.003380433098 -417.972146009930 -0.002617972555 -417.972224261546 -0.000078251616 -417.972354902224 -0.000130640679 -417.972384737966 -0.000029835742 -417.972389653120 -0.000004915154 -417.972389917249 -0.000000264130 -417.972389928649 -0.000000011400 -417.972389929110 -0.000000000461 -417.972389929175 -0.000000000065 -417.972389929176 0.000000000000 -417.972389929 15 4.069739998777e+02 -2.048580722748e+03 6.831817149210e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=36327025. IVT= 70285 IEndB= 70285 NGot= 939524096 MDV= 904295507 LenX= 904295507 LenY= 904278425 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= 8385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523723 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=36263874. 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= 8385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 73 vectors produced by pass 0 Test12= 4.68D-15 1.33D-09 XBig12= 1.30D+02 5.41D+00. AX will form 73 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.68D-15 1.33D-09 XBig12= 5.37D+01 1.44D+00. 72 vectors produced by pass 2 Test12= 4.68D-15 1.33D-09 XBig12= 9.92D-02 4.05D-02. 72 vectors produced by pass 3 Test12= 4.68D-15 1.33D-09 XBig12= 4.31D-05 7.76D-04. 34 vectors produced by pass 4 Test12= 4.68D-15 1.33D-09 XBig12= 2.26D-09 5.55D-06. 3 vectors produced by pass 5 Test12= 4.68D-15 1.33D-09 XBig12= 9.84D-14 3.21D-08. 1 vectors produced by pass 6 Test12= 4.68D-15 1.33D-09 XBig12= 5.34D-17 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 327 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.032 -3.112 94.008 -2.119 -3.615 100.595 170.727 -12.194 165.335 -13.894 -22.713 176.920 (Enter /mnt/data/applications/G09/g09/l716.exe) PT829.900S 2017-11-27T20:48:09.000+01:00 -18.73350 -14.03838 -10.00379 -9.97179 -9.94882 -9.93573 -9.90530 -9.89747 -9.88893 -0.94834 -0.85909 -0.75888 -0.70796 -0.68781 -0.67463 -0.60591 -0.59051 -0.55480 -0.48442 -0.46856 -0.44739 -0.41332 -0.40221 -0.40000 -0.38427 -0.36625 -0.36136 -0.35038 -0.34612 -0.33617 -0.32967 -0.32584 -0.31485 -0.30935 -0.29934 -0.24646 -0.24374 -0.20962 -0.20440 -0.08461 -0.00258 0.03858 0.04246 0.05609 0.08173 0.08947 0.09117 0.10206 0.10502 0.11000 0.11750 0.13710 0.14445 0.15082 0.15687 0.16232 0.17042 0.17326 0.17840 0.18349 0.19350 0.19657 0.20283 0.21101 0.23792 0.25003 0.25322 0.25993 0.27825 0.28738 0.29093 0.30191 0.30967 0.33199 0.34621 0.37199 0.37368 0.38125 0.41090 0.41670 0.42289 0.43289 0.44512 0.46292 0.47742 0.49242 0.50930 0.52437 0.53580 0.57297 0.64525 0.67396 0.70669 0.78232 0.79271 0.86348 0.87434 0.88999 0.89735 0.91888 0.93966 0.97127 0.98372 1.02508 1.04636 1.06663 1.08062 1.09255 1.09893 1.11133 1.12391 1.14060 1.16662 1.18846 1.25014 1.27596 1.41043 1.44652 1.70211 6.56064 22.39458 22.49907 22.52405 22.55451 22.61040 22.63079 22.64036 31.50154 41.56610 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br O N C C C C C C C H H H H H H H H H H H H H H -0.030733 -0.272568 -0.110915 -0.350238 -0.388096 0.327592 -0.548576 -0.655610 -0.642816 -0.642647 0.258113 0.204623 0.250988 0.228833 0.294267 0.206789 0.258256 0.216541 0.221718 0.216710 0.223308 0.275930 0.233132 0.225399 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br O N C C C C C C C -0.030733 -0.272568 -0.110915 0.112498 0.091725 0.327592 -0.254309 0.025977 0.018920 0.091814 0.00000 -9.86867142e-01 1.42466492e+00 2.05933276e-02 1.14031624e+02 -3.11224958e+00 9.40082984e+01 -2.11854622e+00 -3.61525813e+00 1.00595334e+02 -8.1664 -0.0006 -0.0003 0.0002 4.0414 15.9396 53.5277 57.7012 70.8808 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.5130 57.6849 70.8498 88.4223 121.7176 165.8429 205.8010 217.0591 227.6766 245.7382 268.1115 312.0083 346.5842 386.1331 422.5548 516.8492 525.8024 582.7483 708.1149 723.2241 781.1032 788.1232 883.0876 940.1722 982.8596 1013.0831 1055.7927 1072.9651 1080.3418 1091.0344 1098.1324 1132.2232 1187.0063 1210.2873 1247.8570 1296.8128 1317.9862 1342.3751 1356.2174 1386.4962 1392.2200 1392.4516 1412.3750 1452.3678 1455.0479 1462.1301 1467.8956 1469.7705 1479.0300 1484.4753 1502.9380 1583.9919 2983.0147 2985.3389 2988.9114 3004.7897 3010.2439 3060.7331 3069.4847 3079.1108 3083.1893 3085.7686 3086.5524 3090.3861 3103.7637 3131.4962 3.8468 3.7579 3.5911 2.6706 5.1002 3.9431 1.5826 1.0630 1.0677 1.9270 2.1540 2.9372 3.3607 2.8861 3.3670 4.3809 3.0333 3.4843 4.5428 3.7242 1.1754 1.1861 2.3912 2.0670 1.4829 2.6263 1.4494 2.0399 1.8314 2.5084 1.7877 1.6175 1.5374 2.8732 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