Gaussian 09 GINC-KIMIK2063 CBGUSER 000227251 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 225.98709999999988 0 1 AuxInfo=1/0/N:12,11,10,7,8,9,1,6,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.1/rA:18BrOO1N2N2NC3C3C3C3C3CHHHHHH/rB:;;;;;s4;s5s6s7;s2s3s7;s1s4;s5s10;s2;s11;s6;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31735.inp" -scrdir="/scratch/" chk=000227251.chk nprocshared=4 mem=3800MB #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 000227251 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 5 5 6 6 6 7 7 10 11 12 12 12 10 9 12 9 7 10 8 11 8 14 15 8 9 11 13 16 17 18 1.8926 1.368 1.4316 1.2379 1.3478 1.3479 1.3476 1.3478 1.4131 1.0129 1.0123 1.3776 1.4547 1.3775 1.0838 1.094 1.0931 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 8 8 8 14 4 4 8 5 5 6 2 2 3 1 1 4 5 5 10 2 2 2 16 16 17 2 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 10 11 14 15 15 8 9 9 6 7 7 3 7 7 4 11 11 10 13 13 16 17 18 17 18 18 116.854 116.0598 116.0764 116.4797 118.6785 117.3261 121.9662 115.1803 122.8535 118.7412 121.9668 119.292 124.0184 111.5621 124.4195 118.3852 119.6427 121.9721 121.9586 115.2525 122.7889 110.1547 108.1536 110.1517 108.8152 110.6867 108.8182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 9 9 9 10 10 7 7 11 11 8 8 14 14 15 15 4 4 9 9 4 4 8 8 1 1 4 4 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 9 9 12 12 12 7 7 10 10 8 8 11 11 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 3 7 16 17 18 8 9 1 11 6 7 10 13 5 7 5 7 5 6 5 6 2 3 2 3 5 13 5 13 -0.0053 -179.9424 -61.1778 -179.987 61.2019 0.015 -179.9967 179.9877 -0.0101 179.9964 -0.0086 0.0135 -179.9937 0.5656 -179.4295 -148.4212 31.5837 -0.0059 179.989 -179.9932 0.0017 -0.0495 -179.9863 179.9387 0.0018 179.9979 0.0056 -0.0043 -179.9965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 84 108 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 18 18 18 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= 3486 NPrTT= 17833 LenC2= 3329 LenP2D= 11837. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 133 RedAO= T EigKep= 1.23D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01061 0.01272 0.01533 0.01601 0.01890 0.02090 0.02150 0.02341 0.02382 0.02394 0.02541 0.04203 0.06191 0.10271 0.10790 0.14298 0.15836 0.16008 0.16054 0.16058 0.16179 0.18325 0.23210 0.23673 0.24430 0.24879 0.25000 0.25073 0.25539 0.26121 0.34049 0.34332 0.34370 0.34507 0.35545 0.36898 0.40935 0.44005 0.45319 0.45907 0.46637 0.48828 0.51278 0.52612 0.54998 0.56923 0.61326 0.84314 RFO step: Lambda=-5.78260579D-07. 1 2 3 0.00196740 0.00000319 0.00000000 0.00000481 0.00000383 0.00000383 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.72289 2.60203 2.80493 2.40347 2.58003 2.51231 2.61876 2.54936 2.57532 1.92574 1.94120 2.74118 2.80232 2.69662 2.06710 2.08409 2.07523 2.08397 2.01723 2.07685 2.06357 2.06431 2.06347 2.15541 2.09297 2.09159 2.09863 2.03740 2.09398 2.15180 2.14294 1.99008 2.15016 2.07646 2.07568 2.13104 2.10796 2.05199 2.12324 1.92369 1.82051 1.92388 1.94327 1.90786 1.94345 0.00174 -3.13960 -1.05815 3.13737 1.04939 0.00101 -3.13996 3.14072 -0.00003 3.14079 0.00075 0.00023 3.14104 -0.00053 3.13945 -3.13947 0.00051 -0.00141 -3.14134 3.13957 -0.00037 0.00403 -3.13731 -3.13695 0.00490 -3.14138 0.00102 -0.00063 -3.14142 0.00004 -0.00005 -0.00001 -0.00008 -0.00003 -0.00004 0.00010 -0.00004 -0.00011 -0.00003 -0.00014 0.00003 -0.00001 0.00002 -0.00004 -0.00001 -0.00002 0.00001 0.00000 -0.00010 0.00002 0.00003 -0.00002 -0.00001 0.00010 0.00003 -0.00013 0.00007 -0.00009 0.00002 -0.00003 -0.00001 0.00004 -0.00011 0.00002 0.00009 -0.00003 0.00003 0.00000 0.00000 0.00007 -0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00007 0.00003 0.00000 -0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00007 0.00000 -0.00001 0.00002 -0.00003 0.00005 -0.00013 -0.00006 0.00002 -0.00006 0.00001 -0.00007 -0.00003 -0.00010 -0.00003 -0.00009 0.00001 -0.00002 0.00001 -0.00002 0.00028 0.00020 0.00005 -0.00026 -0.00043 -0.00005 0.00016 -0.00008 -0.00020 -0.00006 -0.00009 0.00043 -0.00005 -0.00025 -0.00009 -0.00001 -0.00008 0.00001 -0.00010 -0.00008 0.00009 0.00026 -0.00013 -0.00018 0.00017 0.00014 -0.00031 0.00007 -0.00031 0.00024 -0.00011 -0.00031 0.00041 -0.00029 0.00012 0.00017 -0.00004 0.00011 -0.00008 -0.00010 0.00016 -0.00002 0.00009 -0.00026 0.00015 -0.00052 -0.00139 0.00032 0.00017 -0.00009 0.00015 -0.00004 0.00143 0.00100 0.00093 0.00089 0.00022 0.00099 0.00044 0.00048 -0.00028 -0.00024 -0.00112 -0.00116 -0.00093 -0.00097 -0.00089 -0.00176 -0.00108 -0.00195 -0.00167 -0.00247 -0.00123 -0.00203 -0.00010 -0.00023 -0.00012 0.00013 0.00035 0.00002 -0.00003 0.00006 -0.00011 0.00002 -0.00022 -0.00029 0.00010 0.00024 -0.00001 0.00000 0.00005 0.00004 0.00008 -0.00030 0.00000 -0.00007 0.00002 0.00005 0.00019 -0.00006 -0.00014 0.00007 0.00005 -0.00012 0.00001 0.00018 -0.00019 -0.00015 0.00001 0.00014 -0.00008 0.00003 0.00005 0.00011 0.00028 -0.00002 -0.00010 -0.00012 -0.00012 -0.00084 -0.00037 -0.00014 -0.00024 -0.00024 -0.00080 -0.00085 -0.00112 -0.00058 0.00108 -0.00094 -0.00042 0.00010 -0.00090 0.00119 -0.00200 0.00009 0.00160 -0.00056 0.00164 -0.00051 -0.00153 -0.00107 -0.00158 -0.00111 0.00179 0.00125 0.00125 0.00070 0.00018 -0.00003 -0.00007 -0.00013 -0.00008 -0.00003 0.00013 -0.00002 -0.00030 -0.00003 -0.00031 0.00013 0.00005 -0.00001 -0.00010 -0.00001 -0.00003 0.00005 -0.00003 -0.00038 0.00009 0.00021 -0.00009 -0.00011 0.00036 0.00008 -0.00044 0.00014 -0.00027 0.00012 -0.00009 -0.00013 0.00022 -0.00044 0.00013 0.00031 -0.00012 0.00015 -0.00003 0.00000 0.00044 -0.00004 0.00000 -0.00038 0.00003 -0.00136 -0.00176 0.00018 -0.00007 -0.00033 -0.00065 -0.00089 0.00031 0.00042 0.00201 -0.00005 -0.00020 0.00110 -0.00047 0.00167 -0.00229 -0.00015 0.00048 -0.00172 0.00072 -0.00148 -0.00242 -0.00282 -0.00265 -0.00306 0.00013 -0.00122 0.00002 -0.00133 3.72307 2.60200 2.80486 2.40334 2.57994 2.51228 2.61889 2.54934 2.57502 1.92570 1.94089 2.74131 2.80237 2.69661 2.06701 2.08407 2.07520 2.08402 2.01721 2.07647 2.06366 2.06452 2.06337 2.15529 2.09333 2.09168 2.09818 2.03755 2.09371 2.15192 2.14285 1.98996 2.15038 2.07602 2.07581 2.13135 2.10784 2.05214 2.12321 1.92369 1.82095 1.92383 1.94326 1.90748 1.94347 0.00038 -3.14136 -1.05797 3.13730 1.04906 0.00036 -3.14085 3.14103 0.00039 -3.14039 0.00070 0.00003 -3.14104 -0.00100 3.14112 3.14143 0.00036 -0.00092 3.14013 3.14028 -0.00185 0.00161 -3.14014 -3.13960 0.00184 -3.14125 -0.00020 -0.00061 3.14044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000054 0.006997 0.001967 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.065453e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 4 4 5 5 6 6 6 7 7 10 11 12 12 12 10 9 12 9 7 10 8 11 8 14 15 8 9 11 13 16 17 18 1.9701 1.3769 1.4843 1.2719 1.3653 1.3295 1.3858 1.3491 1.3628 1.0191 1.0272 1.4506 1.4829 1.427 1.0939 1.1029 1.0982 1.1028 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 7 8 8 8 14 4 4 8 5 5 6 2 2 3 1 1 4 5 5 10 2 2 2 16 16 17 2 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 10 11 14 15 15 8 9 9 6 7 7 3 7 7 4 11 11 10 13 13 16 17 18 17 18 18 115.5789 118.9949 118.2339 118.2761 118.228 123.4957 119.9181 119.8395 120.2424 116.7347 119.9761 123.2891 122.7814 114.0235 123.1951 118.9723 118.9278 122.0999 120.7771 117.5703 121.6525 110.2193 104.3076 110.23 111.3409 109.3126 111.3513 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 12 12 9 9 9 10 10 7 7 11 11 8 8 14 14 15 15 4 4 9 9 4 4 8 8 1 1 4 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 9 9 12 12 12 7 7 10 10 8 8 11 11 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 3 7 16 17 18 8 9 1 11 6 7 10 13 5 7 5 7 5 6 5 6 2 3 2 3 5 13 5 0.0998 -179.8857 -60.6276 179.7579 60.1257 0.058 -179.9066 179.9498 -0.0016 -180.046 0.0429 0.0131 -180.0314 -0.0305 179.8773 180.1214 0.0292 -0.0806 180.0144 179.8839 -0.0211 0.2308 -179.7547 -179.7337 0.2808 -179.9877 0.0587 -0.0363 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 225.98709999999988 AuxInfo=1/0/N:12,11,10,7,8,9,1,6,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.1/rA:18BrOO1N2N2NC3C3C3C3C3CHHHHHH/rB:;;;;;s4;s5s6s7;s2s3s7;s1s4;s5s10;s2;s11;s6;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.030007 0.000000 6.326560 2.301894 0.000000 2.797213 2.531500 3.530291 0.000000 4.115556 4.714175 4.250846 2.804654 0.000000 5.974787 4.208979 2.635214 3.658884 2.375814 0.000000 4.041605 2.334651 2.384212 1.347789 2.383230 2.408281 0.000000 4.561880 3.635832 2.905013 2.383367 1.347623 1.413136 1.377639 0.000000 5.155944 1.368030 1.237885 2.366697 3.727058 2.858241 1.454750 2.487696 0.000000 1.892587 3.878868 4.661102 1.347942 2.383181 4.082328 2.286854 2.669633 3.596637 0.000000 2.838705 4.776370 4.947755 2.383451 1.347810 3.586510 2.669769 2.286809 4.124061 1.377506 0.000000 6.361315 1.431644 2.718908 3.960801 6.038435 5.154224 3.662952 4.860278 2.385481 5.306811 6.194062 0.000000 2.991880 5.832097 6.009350 3.375539 2.058571 4.431627 3.753269 3.251393 5.207754 2.165482 1.083849 7.256436 0.000000 6.503118 5.216432 3.591394 4.450541 2.527798 1.012903 3.299938 2.073491 3.870076 4.639774 3.864979 6.161383 4.520638 0.000000 6.510388 3.954418 2.040460 3.979347 3.234176 1.012309 2.652252 2.096360 2.607221 4.640169 4.346457 4.685628 5.254534 1.729782 0.000000 6.946743 2.079831 2.720482 4.477636 6.320676 5.215128 4.022183 5.094546 2.687735 5.803399 6.592023 1.093988 7.658964 6.193184 4.574298 0.000000 6.437354 2.054201 3.788808 4.381994 6.763060 6.129657 4.387687 5.682190 3.288940 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6.032644 6.104849 3.400471 2.093447 4.432352 3.843390 3.332160 5.326168 2.207056 1.093864 7.494679 0.000000 6.585317 5.330054 3.657572 4.489647 2.492288 1.019055 3.380941 2.052189 3.967333 4.654367 3.835984 6.257441 4.507737 0.000000 6.638924 3.931195 1.924060 4.014194 3.271453 1.027238 2.662644 2.058329 2.570775 4.684544 4.397877 4.619892 5.337735 1.802528 0.000000 7.272977 2.133297 2.706705 4.706419 6.439218 5.279956 4.103907 5.164724 2.721043 6.011396 6.786451 1.102851 7.865151 6.254157 4.563866 0.000000 6.776691 2.052989 3.783796 4.604015 6.907864 6.212915 4.452245 5.776873 3.292626 5.902454 6.954855 1.098163 7.991498 7.230294 5.653941 1.817616 0.000000 7.270392 2.133387 2.701289 4.702863 6.437209 5.278093 4.100567 5.162149 2.717581 6.008544 6.784301 1.102791 7.863213 6.253142 4.562427 1.799135 1.817679 0.000000 1.0802796 0.3695957 0.2758706 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= 131 131 131 131 131 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3486 NPrTT= 17833 LenC2= 3315 LenP2D= 11730. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 133 RedAO= T EigKep= 1.36D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 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= 131 131 131 131 131 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -559.445560366243 -559.365683024904 0.079877341339 -559.532873085443 -0.167190060540 -559.550792365713 -0.017919280270 -559.615697484145 -0.064905118431 -559.618396484767 -0.002699000622 -559.618898269339 -0.000501784573 -559.619035568763 -0.000137299424 -559.619053320193 -0.000017751430 -559.619055056748 -0.000001736555 -559.619055165493 -0.000000108745 -559.619055178441 -0.000000012948 -559.619055179871 -0.000000001429 -559.619055180060 -0.000000000190 -559.619055180079 -0.000000000019 -559.619055180077 0.000000000002 -559.619055180 16 5.491320347536e+02 -2.623277873826e+03 8.545277519016e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=40983650. IVT= 73249 IEndB= 73249 NGot= 498073600 MDV= 458292936 LenX= 458292936 LenY= 458274806 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= 8911 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.78613514e-01 5.00374314e-01 -3.14634558e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 -0.013619467 -0.020728059 -0.000077649 -0.015453060 -0.009858365 0.001079979 0.029886997 0.023527130 -0.003989479 -0.023361066 -0.009128305 -0.000237069 -0.014475692 0.007842816 0.002499272 -0.029989900 -0.012033991 -0.005167783 0.012931564 -0.043229380 -0.001361216 0.029126262 0.070360884 -0.002713490 -0.003269225 -0.016200142 0.000767770 0.026912239 -0.018346907 -0.000399757 -0.022036006 0.029627849 0.002051237 0.019236484 -0.004847425 0.000239672 -0.007462710 -0.002236365 -0.000088260 -0.007178930 0.005182500 0.000112323 0.011980326 -0.004175510 0.007418683 0.005893645 0.004615713 -0.003431590 -0.004924946 -0.004882236 0.000004454 0.005803486 0.004509793 0.003292902 0.070360884 0.017142305 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -559.642992267160 -559.643031746564 -0.000039479404 -559.643031052855 0.000000693708 -559.643032143379 -0.000001090523 -559.643032179330 -0.000000035951 -559.643032202416 -0.000000023086 -559.643032204302 -0.000000001886 -559.643032204463 -0.000000000161 -559.643032204480 -0.000000000017 -559.643032204493 -0.000000000013 -559.643032204 10 5.483737102484e+02 -2.597176276790e+03 8.419412375083e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=40983650. IVT= 73249 IEndB= 73249 NGot= 498073600 MDV= 458292936 LenX= 458292936 LenY= 458274806 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= 8911 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.822034 -18.779364 -14.042133 -14.036522 -14.035821 -10.048800 -10.017809 -9.998759 -9.981512 -9.978096 -9.960021 -1.027172 -0.947865 -0.940665 -0.885037 -0.842363 -0.766081 -0.713610 -0.676985 -0.640902 -0.602859 -0.545871 -0.528304 -0.504732 -0.485921 -0.465026 -0.442696 -0.431226 -0.416475 -0.416037 -0.394371 -0.377570 -0.368530 -0.347780 -0.316040 -0.301569 -0.274594 -0.273098 -0.265413 -0.255441 -0.252028 -0.225932 -0.214874 -0.121970 -0.071666 -0.053496 -0.029006 0.030209 0.051321 0.052854 0.059212 0.068456 0.075130 0.087403 0.112302 0.132322 0.147703 0.152862 0.165584 0.170985 0.180048 0.199178 0.210918 0.217452 0.228935 0.252531 0.253744 0.266783 0.284451 0.297668 0.315390 0.322112 0.334036 0.334983 0.357569 0.361921 0.366474 0.376723 0.390167 0.406323 0.418651 0.422860 0.427720 0.459199 0.471590 0.473306 0.494999 0.506072 0.512824 0.537733 0.543305 0.560832 0.614012 0.652214 0.670643 0.680409 0.687572 0.694655 0.755945 0.781002 0.801509 0.820733 0.835883 0.844876 0.891209 0.906482 0.935374 1.007444 1.030159 1.036086 1.045626 1.080016 1.088458 1.154944 1.185048 1.251253 1.354364 1.404630 1.503492 1.637328 1.728400 7.513295 22.267986 22.364281 22.498564 22.529528 22.581270 22.635848 31.438955 31.489226 31.536175 41.495266 41.532010 29.115544 29.117394 22.044711 22.045894 22.045118 15.956398 15.956842 15.956726 15.954269 15.955244 15.958311 2.474412 2.577084 2.024343 2.025454 2.057782 1.043950 1.450891 1.703185 1.682141 1.765812 1.737460 1.590915 1.572325 1.684067 1.610399 1.276564 1.387750 2.197010 1.164998 1.460523 1.356633 1.389804 1.327370 2.196693 1.517815 1.697120 2.118598 1.164972 1.526611 1.854662 1.941401 1.501658 1.936822 1.901764 1.583317 2.054368 1.992810 0.380078 0.371154 0.532965 1.469683 2.125058 1.165036 1.701584 1.456167 1.514763 2.273339 1.138983 1.969388 1.781119 1.735127 1.511540 1.139096 1.160286 1.256005 1.401829 2.239391 2.005337 1.303396 1.948073 2.121891 1.921431 1.339895 2.653267 1.383028 1.688670 2.185045 1.495828 2.343374 2.305833 1.991990 1.482046 2.584035 1.138011 1.630927 2.902418 2.193028 1.932467 3.056011 2.087832 2.478524 2.120453 2.311243 2.626454 2.268854 1.998154 2.518808 2.542244 2.690267 2.388386 2.671925 2.768816 2.883069 2.606226 2.634098 2.772993 2.963743 2.792214 2.506747 2.828402 2.762435 2.674881 2.815742 2.899119 3.054152 3.707962 3.627806 4.098556 5.095410 5.402838 3.360966 57.408125 57.411242 57.390498 57.400173 57.387545 57.385379 80.069703 80.071368 80.067391 105.848935 105.840687 5.483737102484D+02 PT906.300S Mon Jan 8 02:51:52 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O O N N N C C C C C C H H H H H H 0.042822 -0.213710 -0.258460 0.152931 0.003876 -0.600015 -0.114507 0.119035 0.227705 -0.275395 -0.222484 -0.515630 0.268686 0.315012 0.348113 0.236434 0.245632 0.239954 0.00000 -10.04880 -10.01781 -9.99876 -9.98151 -9.97810 -9.96002 -1.02717 -0.94787 -0.94067 -0.88504 -0.84236 -0.76608 -0.71361 -0.67698 -0.64090 -0.60286 -0.54587 -0.52830 -0.50473 -0.48592 -0.46503 -0.44270 -0.43123 -0.41647 -0.41604 -0.39437 -0.37757 -0.36853 -0.34778 -0.31604 -0.30157 -0.27459 -0.27310 -0.26541 -0.25544 -0.25203 -0.22593 -0.21487 -0.12197 -0.07167 -0.05350 -0.02901 0.03021 0.05132 0.05285 0.05921 0.06846 0.07513 0.08740 0.11230 0.13232 0.14770 0.15286 0.16558 0.17099 0.18005 0.19918 0.21092 0.21745 0.22893 0.25253 0.25374 0.26678 0.28445 0.29767 0.31539 0.32211 0.33404 0.33498 0.35757 0.36192 0.36647 0.37672 0.39017 0.40632 0.41865 0.42286 0.42772 0.45920 0.47159 0.47331 0.49500 0.50607 0.51282 0.53773 0.54330 0.56083 0.61401 0.65221 0.67064 0.68041 0.68757 0.69466 0.75594 0.78100 0.80151 0.82073 0.83588 0.84488 0.89121 0.90648 0.93537 1.00744 1.03016 1.03609 1.04563 1.08002 1.08846 1.15494 1.18505 1.25125 1.35436 1.40463 1.50349 1.63733 1.72840 7.51329 22.26799 22.36428 22.49856 22.52953 22.58127 22.63585 31.43896 31.48923 31.53618 41.49527 41.53201 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82203 -18.77936 -14.04213 -14.03652 -14.03582 -10.04880 -10.01781 -9.99876 -9.98151 -9.97810 -9.96002 -1.02717 -0.94787 -0.94067 -0.88504 -0.84236 -0.76608 -0.71361 -0.67698 -0.64090 -0.60286 -0.54587 -0.52830 -0.50473 -0.48592 -0.46503 -0.44270 -0.43123 -0.41647 -0.41604 -0.39437 -0.37757 -0.36853 -0.34778 -0.31604 -0.30157 -0.27459 -0.27310 -0.26541 -0.25544 -0.25203 -0.22593 -0.21487 -0.12197 -0.07167 -0.05350 -0.02901 0.03021 0.05132 0.05285 0.05921 0.06846 0.07513 0.08740 0.11230 0.13232 0.14770 0.15286 0.16558 0.17099 0.18005 0.19918 0.21092 0.21745 0.22893 0.25253 0.25374 0.26678 0.28445 0.29767 0.31539 0.32211 0.33404 0.33498 0.35757 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0.60053 0.04702 -0.07646 0.08537 -0.03784 -0.04353 0.40364 0.35893 -0.03335 -0.00501 -0.01207 -0.17576 0.05085 0.01244 -0.01493 -0.00230 -0.00046 -0.00135 0.05550 -0.01851 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21641 0.78482 1.21982 1.08536 1.35087 0.40764 0.30630 0.55627 0.02565 0.01256 0.01870 1.13241 0.85924 0.95631 0.89125 1.05672 1.10481 1.25182 0.24169 0.27534 0.45927 1.13251 0.85921 0.96882 0.87127 1.20385 1.13724 1.04090 0.35956 0.32164 0.40877 1.15969 0.83033 0.88650 0.74150 0.98499 1.13686 0.81800 -0.15238 0.20035 0.25238 1.15976 0.83032 0.88998 0.74743 0.94713 1.12148 0.85393 -0.03964 0.22838 0.29723 1.15909 0.83127 0.82470 0.75204 1.02358 0.96400 1.16104 0.21169 0.18773 0.50179 1.17425 0.81411 0.75819 0.39513 0.88464 0.86329 0.86499 -0.01308 0.12688 0.24350 1.17443 0.81414 0.77873 0.26718 0.87218 0.89602 0.77499 -0.00594 0.09252 0.18342 1.17458 0.81391 0.80330 0.23166 0.91499 0.79893 0.74518 0.06654 0.03904 0.16733 1.17440 0.81423 0.75207 0.60153 0.86688 0.83447 0.84313 0.06287 0.06381 0.25357 1.17447 0.81415 0.77905 0.46335 0.96852 0.86658 0.73641 0.15511 0.05223 0.18917 1.17437 0.81431 0.75283 0.67709 0.67187 0.97650 0.98046 0.05429 0.19881 0.19809 0.51133 0.22706 0.48641 0.18241 0.46621 0.14986 0.50944 0.24715 0.51223 0.24361 0.50943 0.24706 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O O N N N C C C C C C H H H H H H 0.015592 -0.228858 -0.303771 0.141776 -0.035994 -0.616919 -0.111893 0.152331 0.244538 -0.266953 -0.199039 -0.498615 0.261604 0.331180 0.383935 0.243408 0.244159 0.243518 0.00000 7.98224564e-01 8.14228964e-01 -3.05802617e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0289 2.0696 -0.0777 2.8992 -70.5270 -75.7472 -78.9425 -6.7720 0.0410 -0.0935 4.5452 -0.6750 -3.8702 -6.7720 0.0410 -0.0935 106.7199 101.2013 2.0230 48.7967 -7.7442 1.0788 32.7592 21.8222 -0.4680 -0.0888 -2265.3978 -1128.1098 -91.9807 -294.4320 12.9066 -160.6504 8.7756 12.3720 15.9605 -594.8779 -425.4761 -244.0689 5.5420 2.5682 -65.1900 0 -559.6430322 8.784E-9 8.854E-5 3.3792642,-0.5018366,-2.8774276,-5.0348194,0.0304932,-0.0695103 C01 [X(C6H6Br1N3O2)] 0.7982246 0.814229 -0.0305803 @ 0.000007623 -0.000056645 0.000005886 0.000004620 0.000083718 0.000046061 -0.000029677 -0.000075450 -0.000092087 0.000011132 -0.000133441 -0.000076226 -0.000105770 -0.000104289 0.000049600 0.000040188 -0.000082033 -0.000039686 -0.000164806 -0.000140296 0.000005039 0.000274221 0.000219098 -0.000166293 0.000036827 0.000103902 0.000115907 0.000094732 0.000163166 -0.000000113 -0.000083789 0.000070327 0.000087259 -0.000076417 -0.000091516 -0.000039637 0.000037554 -0.000030255 -0.000039429 0.000028281 -0.000014581 0.000014704 -0.000143541 0.000008456 0.000113173 0.000013494 0.000021764 0.000025921 0.000036325 0.000023491 -0.000003254 0.000019002 0.000034586 -0.000006825 225.98709999999988 AuxInfo=1/0/N:12,11,10,7,8,9,1,6,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.1/rA:18BrOO1N2N2NC3C3C3C3C3CHHHHHH/rB:;;;;;s4;s5s6s7;s2s3s7;s1s4;s5s10;s2;s11;s6;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000227251 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H6BrN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.98709999999988 0 1 AuxInfo=1/0/N:12,11,10,7,8,9,1,6,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.1/rA:18BrOO1N2N2NC3C3C3C3C3CHHHHHH/rB:;;;;;s4;s5s6s7;s2s3s7;s1s4;s5s10;s2;s11;s6;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32214.inp" -scrdir="/scratch/" chk=000227251-Freq.chk nprocshared=4 mem=3GB #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 000227251 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 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 (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| 0.000345 0.000099 0.009816 0.002713 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.747346e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 647.2182832884 133 307 133 43 43 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.98709999999988 AuxInfo=1/0/N:12,11,10,7,8,9,1,6,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.1/rA:18BrOO1N2N2NC3C3C3C3C3CHHHHHH/rB:;;;;;s4;s5s6s7;s2s3s7;s1s4;s5s10;s2;s11;s6;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.284928 0.000000 6.497128 2.325937 0.000000 2.861110 2.723810 3.636985 0.000000 4.211886 4.855532 4.299499 2.823968 0.000000 6.066252 4.314280 2.699258 3.699428 2.340259 0.000000 4.145969 2.399491 2.425265 1.365290 2.456275 2.476168 0.000000 4.704238 3.741612 2.915975 2.437972 1.385790 1.362802 1.450567 0.000000 5.315139 1.376935 1.271861 2.465333 3.809089 2.948866 1.482923 2.543625 0.000000 1.970067 4.053196 4.744144 1.329457 2.413800 4.097372 2.321883 2.734839 3.680696 0.000000 2.938901 4.969091 5.030550 2.412470 1.349064 3.569506 2.749593 2.347172 4.232321 1.426992 0.000000 6.703355 1.484304 2.719806 4.208108 6.190767 5.248473 3.758474 4.963595 2.421555 5.537487 6.420490 0.000000 3.058571 6.032643 6.104849 3.400471 2.093447 4.432353 3.843390 3.332160 5.326169 2.207056 1.093864 7.494678 0.000000 6.585317 5.330054 3.657572 4.489646 2.492287 1.019055 3.380941 2.052189 3.967333 4.654367 3.835984 6.257441 4.507737 0.000000 6.638923 3.931195 1.924060 4.014194 3.271452 1.027238 2.662644 2.058329 2.570775 4.684544 4.397877 4.619891 5.337735 1.802528 0.000000 7.272977 2.133298 2.706705 4.706418 6.439219 5.279957 4.103907 5.164723 2.721043 6.011396 6.786451 1.102851 7.865151 6.254157 4.563867 0.000000 6.776691 2.052989 3.783796 4.604015 6.907864 6.212915 4.452245 5.776873 3.292625 5.902453 6.954855 1.098164 7.991498 7.230294 5.653941 1.817616 0.000000 7.270391 2.133387 2.701289 4.702862 6.437209 5.278093 4.100567 5.162149 2.717581 6.008544 6.784301 1.102791 7.863213 6.253142 4.562427 1.799135 1.817679 0.000000 C6H6BrN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.98709999999988 AuxInfo=1/0/N:12,11,10,7,8,9,1,6,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.1/rA:18BrOO1N2N2NC3C3C3C3C3CHHHHHH/rB:;;;;;s4;s5s6s7;s2s3s7;s1s4;s5s10;s2;s11;s6;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 1.0802796 0.3695957 0.2758707 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= 3486 NPrTT= 17833 LenC2= 3315 LenP2D= 11730. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 133 RedAO= T EigKep= 1.36D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 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= 131 131 131 131 131 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -559.476727675191 -559.380357630984 0.096370044207 -559.559642877910 -0.179285246927 -559.563933628058 -0.004290750148 -559.639350912219 -0.075417284161 -559.642475461137 -0.003124548918 -559.642908051433 -0.000432590296 -559.643022898327 -0.000114846893 -559.643039240149 -0.000016341822 -559.643041863355 -0.000002623206 -559.643041977836 -0.000000114481 -559.643041997292 -0.000000019455 -559.643041999298 -0.000000002006 -559.643041999547 -0.000000000249 -559.643041999576 -0.000000000029 -559.643041999589 -0.000000000013 -559.643042000 16 5.483736066741e+02 -2.597175957754e+03 8.419410257918e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=40983866. IVT= 73465 IEndB= 73465 NGot= 402653184 MDV= 362872304 LenX= 362872304 LenY= 362854174 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= 8911 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652867 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=40916049. 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= 8911 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.79D-15 1.75D-09 XBig12= 4.71D+02 1.17D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.79D-15 1.75D-09 XBig12= 1.66D+02 2.73D+00. 54 vectors produced by pass 2 Test12= 6.79D-15 1.75D-09 XBig12= 1.28D+00 3.22D-01. 54 vectors produced by pass 3 Test12= 6.79D-15 1.75D-09 XBig12= 1.73D-03 5.37D-03. 48 vectors produced by pass 4 Test12= 6.79D-15 1.75D-09 XBig12= 3.92D-07 1.24D-04. 12 vectors produced by pass 5 Test12= 6.79D-15 1.75D-09 XBig12= 3.51D-11 5.69D-07. 2 vectors produced by pass 6 Test12= 6.79D-15 1.75D-09 XBig12= 3.92D-15 6.94D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 278 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.797 -8.356 128.592 0.037 0.017 45.172 354.547 -33.150 267.261 0.221 0.038 65.938 (Enter /mnt/data/applications/G09/g09/l716.exe) PT542.200S Mon Jan 8 02:54:28 2018 -18.82203 -18.77937 -14.04214 -14.03653 -14.03582 -10.04880 -10.01781 -9.99876 -9.98151 -9.97810 -9.96002 -1.02717 -0.94787 -0.94067 -0.88504 -0.84236 -0.76608 -0.71361 -0.67699 -0.64090 -0.60286 -0.54587 -0.52831 -0.50473 -0.48592 -0.46503 -0.44270 -0.43123 -0.41648 -0.41604 -0.39437 -0.37757 -0.36853 -0.34778 -0.31604 -0.30157 -0.27460 -0.27310 -0.26541 -0.25545 -0.25203 -0.22594 -0.21488 -0.12197 -0.07167 -0.05350 -0.02901 0.03021 0.05131 0.05283 0.05922 0.06845 0.07513 0.08740 0.11229 0.13232 0.14771 0.15286 0.16560 0.17100 0.18005 0.19916 0.21093 0.21748 0.22896 0.25260 0.25373 0.26676 0.28445 0.29769 0.31540 0.32213 0.33405 0.33495 0.35757 0.36189 0.36646 0.37672 0.39016 0.40631 0.41866 0.42285 0.42773 0.45921 0.47157 0.47337 0.49498 0.50608 0.51279 0.53773 0.54336 0.56084 0.61402 0.65222 0.67064 0.68041 0.68761 0.69465 0.75595 0.78103 0.80154 0.82074 0.83587 0.84492 0.89125 0.90647 0.93537 1.00745 1.03021 1.03610 1.04562 1.08002 1.08847 1.15495 1.18505 1.25125 1.35440 1.40470 1.50347 1.63732 1.72844 7.51326 22.26798 22.36428 22.49856 22.52953 22.58127 22.63585 31.43895 31.48922 31.53617 41.49526 41.53200 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O O N N N C C C C C C H H H H H H 0.015558 -0.228861 -0.303790 0.141808 -0.035914 -0.616927 -0.112020 0.152282 0.244606 -0.266950 -0.199002 -0.498548 0.261594 0.331189 0.383940 0.243395 0.244136 0.243503 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 C C C C C C 0.015558 -0.228861 -0.303790 0.141808 -0.035914 0.098202 -0.112020 0.152282 0.244606 -0.266950 0.062592 0.232486 0.00000 -1.05045875e+00 4.44755271e-01 4.39014139e-03 1.75797489e+02 -8.35559612e+00 1.28591785e+02 3.65330319e-02 1.70336713e-02 4.51721465e+01 -3.6740 -0.0010 -0.0009 -0.0004 6.0343 7.0877 53.2328 89.5854 100.5633 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 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 53.2323 89.5831 100.5615 104.2703 121.3672 185.1497 217.9267 254.7537 323.6034 327.8359 336.2134 403.6171 456.8057 509.1512 536.5107 596.4260 607.0285 658.5085 704.7811 746.1063 770.8542 798.8297 860.6340 912.4896 916.8119 997.5310 1083.0761 1113.8214 1113.9316 1152.2076 1244.6538 1299.9361 1331.3969 1359.1429 1424.8827 1442.2264 1453.8046 1459.3533 1473.3945 1514.3525 1583.2597 1598.4445 3007.4869 3110.3739 3157.6049 3159.9205 3412.6407 3632.9123 4.8700 1.2243 5.3357 6.2707 3.8431 5.7773 4.9990 14.1816 5.3113 7.3142 5.2283 6.0550 5.9908 4.6625 3.1393 1.3861 10.9836 8.3574 7.9342 1.1647 6.6135 7.5083 7.9055 1.4182 9.0387 2.6697 3.4095 3.1676 1.3042 1.5496 4.0622 6.6118 1.8365 5.3778 1.6233 2.1886 1.0496 1.0761 3.1434 5.5557 8.8788 1.7477 1.0296 1.1047 1.1048 1.0943 1.0527 1.0982 0.0081 0.0058 0.0318 0.0402 0.0334 0.1167 0.1399 0.5423 0.3277 0.4632 0.3482 0.5812 0.7365 0.7121 0.5324 0.2905 2.3846 2.1352 2.3220 0.3820 2.3154 2.8229 3.4500 0.6957 4.4763 1.5652 2.3565 2.3153 0.9535 1.2121 3.7077 6.5829 1.9180 5.8531 1.9418 2.6821 1.3070 1.3503 4.0206 7.5066 13.1131 2.6310 5.4871 6.2967 6.4903 6.4380 7.2236 8.5398 0.5794 0.4644 6.9309 0.8626 0.6274 1.7688 1.5460 8.1350 8.9840 1.3276 25.2236 2.2950 1.5318 16.0919 39.0137 136.7308 6.2045 44.8695 5.0998 101.2729 0.6135 39.3637 12.1159 7.2474 21.5884 4.7408 246.5179 97.5322 5.4495 51.6696 294.1516 3.7165 43.7303 88.1400 26.1215 58.6679 15.5887 12.7862 32.1754 113.0934 347.3685 211.8163 34.2582 24.9063 12.1014 6.2184 133.7684 93.0170 35 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.06 0.00 0.00 -0.19 0.00 0.00 0.30 0.00 0.00 0.02 0.00 0.00 -0.21 0.00 0.00 0.10 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 0.00 -0.23 0.00 0.00 -0.16 0.00 0.00 -0.39 0.00 0.00 0.03 0.00 0.00 0.25 0.18 -0.27 0.03 0.00 0.00 -0.54 -0.18 0.27 0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.13 0.00 0.00 -0.04 0.00 0.00 -0.07 0.31 -0.37 0.37 0.00 0.00 -0.46 -0.31 0.37 0.37 0.00 0.00 0.06 0.00 0.00 -0.07 0.00 0.00 -0.12 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 0.31 0.00 0.00 -0.18 0.00 0.00 0.03 0.00 0.00 -0.15 0.00 0.00 -0.17 0.00 0.00 -0.10 0.00 0.00 0.24 0.00 0.00 -0.13 0.00 0.00 0.46 0.00 0.00 0.25 0.15 0.13 0.30 0.00 0.00 0.34 -0.14 -0.13 0.30 0.12 0.09 0.00 -0.22 -0.06 0.00 0.00 0.06 0.00 0.01 -0.11 0.00 -0.01 -0.10 0.00 0.01 -0.09 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 -0.05 -0.04 0.00 0.00 -0.09 0.00 -0.01 -0.09 0.00 -0.37 0.16 0.00 -0.01 -0.08 0.00 0.04 -0.09 0.00 0.00 -0.08 0.00 -0.32 0.27 0.00 -0.55 0.11 0.00 -0.32 0.27 0.01 0.00 0.00 0.01 0.00 0.00 -0.20 0.00 0.00 0.26 0.00 0.00 -0.12 0.00 0.00 0.10 0.00 0.00 -0.17 0.00 0.00 -0.11 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.15 0.00 0.00 0.10 0.00 0.00 0.32 0.00 0.00 -0.11 0.00 0.00 -0.09 -0.05 0.40 -0.05 0.00 0.00 0.57 0.05 -0.40 -0.05 0.00 0.00 0.03 0.00 0.00 0.34 0.00 0.00 0.12 0.00 0.00 -0.32 0.00 0.00 0.09 0.00 0.00 -0.04 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