Gaussian 09 GINC-KIMIK2029 CBGUSER 000247191 EM64L-G09RevD.01 28-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 318.1055999999998 0 1 AuxInfo=1/0/N:18,15,16,12,13,17,9,8,10,11,14,1,5,6,7,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.1/rA:28BrSOO1NNN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s5;s5;s4s6s8;s3s7s8;s9;s9;s2s6s7;s12;s13;s1s15s16;s2;s5;s12;s13;s6;s15;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20763.inp" -scrdir="/scratch/" chk=000247191.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 000247191 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 79 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 12 12 13 13 15 15 16 16 18 18 18 17 14 18 11 25 10 8 9 19 10 14 22 11 14 10 11 12 13 15 20 16 21 17 23 17 24 26 27 28 1.9093 1.7594 1.7952 1.3461 1.0177 1.2102 1.4375 1.4357 1.03 1.4678 1.3838 1.0276 1.396 1.334 1.4475 1.3965 1.4121 1.4085 1.3938 1.0883 1.3951 1.0884 1.3981 1.0918 1.397 1.0918 1.0986 1.1014 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 14 11 8 8 9 10 10 14 11 5 5 10 5 5 12 4 4 6 3 3 7 9 9 15 9 9 16 2 2 6 12 12 17 13 13 17 1 1 15 2 2 2 26 26 27 2 3 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 25 9 19 19 14 22 22 14 10 11 11 12 13 13 6 8 8 7 8 8 15 20 20 16 21 21 6 7 7 17 23 23 17 24 24 15 16 16 26 27 28 27 28 28 104.3631 110.717 117.1084 110.7012 113.2824 121.0293 117.2296 121.7408 116.9772 121.0286 118.5647 120.3599 118.0152 121.672 120.0104 115.9282 130.2159 113.8474 112.1835 124.4204 123.3916 119.8588 120.5572 119.584 119.8503 120.5056 119.6425 116.4367 119.1886 124.3747 119.4635 119.8599 120.6762 119.5241 119.7872 120.6887 119.3258 119.3869 121.2869 108.1826 112.0723 112.0809 108.9295 108.8897 106.6102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 18 18 14 14 14 25 25 9 9 19 19 8 8 19 19 14 14 22 22 10 10 22 22 14 14 11 11 5 5 11 11 5 5 10 10 5 5 13 13 5 5 12 12 9 9 20 20 9 9 21 21 12 12 23 23 13 13 24 24 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 18 18 18 11 11 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 11 11 14 14 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 7 26 27 28 7 8 10 11 10 11 12 13 12 13 4 8 4 8 2 7 2 7 3 8 2 6 4 6 4 6 3 7 3 7 15 20 15 20 16 21 16 21 17 23 17 23 17 24 17 24 1 16 1 16 1 15 1 15 -179.8873 0.1895 -179.1012 60.7901 -59.0366 178.8653 -1.8861 83.4429 -99.0382 -48.4806 129.0383 -157.416 28.9021 -26.678 159.6401 178.4472 -0.6017 -1.726 179.225 179.7021 -0.3792 -0.1167 179.802 179.846 0.5885 -179.6618 0.4216 0.1182 178.9981 -177.3563 1.5236 1.682 -179.1514 179.2181 -1.6154 -172.9138 7.1346 0.877 -179.0746 172.818 -7.6512 -0.7402 178.7906 -0.3667 179.8769 179.5854 -0.171 0.0965 -179.9978 -179.4385 0.4673 179.9185 -0.2837 -0.3271 179.4707 -179.7818 0.4205 0.3133 -179.4844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 168 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 28 28 28 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= 8646 NPrTT= 43463 LenC2= 7621 LenP2D= 24719. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 209 RedAO= T EigKep= 6.99D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00386 0.00430 0.00649 0.00928 0.01218 0.01387 0.01418 0.01668 0.01789 0.01854 0.01888 0.01980 0.02064 0.02091 0.02111 0.02128 0.02137 0.02141 0.02147 0.02152 0.02434 0.04137 0.04908 0.10009 0.10466 0.11433 0.15533 0.15933 0.15992 0.15998 0.16003 0.16012 0.16034 0.16137 0.16967 0.18160 0.20756 0.21982 0.22595 0.22971 0.23449 0.23853 0.24420 0.24830 0.24974 0.24995 0.25216 0.25364 0.25781 0.26597 0.28880 0.33488 0.33523 0.33835 0.34049 0.34608 0.34638 0.34964 0.35583 0.35711 0.38014 0.39727 0.40545 0.41296 0.42402 0.43189 0.43504 0.44776 0.44859 0.45210 0.46191 0.46546 0.47564 0.48781 0.51342 0.54928 0.57427 0.93012 RFO step: Lambda=-1.00225398D-06. 1 2 3 0.00163043 0.00000531 0.00000000 0.00000492 0.00000285 0.00000285 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3.70907 3.44105 3.55270 2.62212 1.88341 2.40738 2.65858 2.66048 1.94199 2.68566 2.62181 1.93756 2.60613 2.49517 2.76599 2.66076 2.69424 2.69652 2.65744 2.07062 2.67255 2.06846 2.67159 2.06686 2.65873 2.06707 2.08007 2.07497 2.07510 1.73007 1.95887 2.23284 1.96309 2.05625 2.13676 2.02580 2.12063 2.07681 1.98105 2.22138 2.07049 2.07407 2.13653 2.07245 2.11884 2.16441 1.99954 1.96893 2.17585 2.13840 2.10841 2.08705 2.08766 2.10076 2.10300 2.07436 2.02443 2.12225 2.13647 2.08620 2.09484 2.10208 2.08959 2.08880 2.10464 2.08515 2.08942 2.10856 1.83718 1.90814 1.90877 1.94419 1.94430 1.91921 3.10789 -0.02586 3.13901 1.04876 -1.05347 -3.00102 0.13836 2.61808 -0.68063 -0.24947 2.73501 2.88812 -0.27180 -0.54012 2.58314 3.10197 -0.01092 -0.04045 3.12984 3.10535 -0.04415 -0.03536 3.09832 -3.05204 0.09172 3.13853 0.00529 -0.01301 3.09903 -3.01227 0.09977 0.02110 -3.12292 2.99848 -0.14554 3.13747 -0.01626 0.01352 -3.14021 3.13604 -0.11469 -0.02387 3.00859 0.01089 3.14016 -3.11856 0.01071 0.00973 3.13223 -3.02450 0.09800 3.12637 -0.02559 -0.00285 3.12838 -3.13669 0.01529 0.02417 -3.10703 0.00004 -0.00015 0.00011 -0.00001 -0.00002 -0.00025 0.00013 -0.00013 0.00009 0.00011 -0.00002 0.00001 0.00004 0.00016 0.00002 -0.00003 0.00010 0.00007 -0.00002 0.00002 0.00011 0.00000 0.00012 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00006 0.00013 0.00009 -0.00003 -0.00006 0.00008 -0.00008 0.00000 -0.00003 -0.00013 -0.00002 0.00014 -0.00012 0.00016 -0.00004 0.00013 0.00001 -0.00014 0.00008 -0.00004 -0.00003 0.00004 0.00000 -0.00003 -0.00002 0.00008 -0.00006 -0.00003 0.00005 -0.00002 0.00003 -0.00002 -0.00001 0.00007 -0.00004 -0.00003 0.00004 0.00003 -0.00008 -0.00003 0.00000 -0.00003 0.00002 0.00003 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00007 -0.00003 -0.00006 -0.00002 -0.00005 -0.00002 0.00000 -0.00003 -0.00001 -0.00005 0.00001 -0.00004 0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00008 0.00000 0.00000 -0.00001 0.00002 -0.00004 0.00006 -0.00001 -0.00004 0.00005 -0.00009 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00006 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00009 -0.00020 0.00064 -0.00016 0.00029 -0.00011 0.00015 0.00003 -0.00009 0.00017 -0.00012 0.00004 -0.00002 0.00008 -0.00011 -0.00003 -0.00005 0.00020 0.00007 0.00000 0.00005 -0.00001 0.00005 0.00001 0.00001 0.00001 -0.00005 -0.00004 -0.00002 -0.00029 0.00004 -0.00012 0.00006 0.00002 -0.00002 -0.00017 0.00019 -0.00010 0.00033 -0.00073 0.00029 0.00006 -0.00001 -0.00005 -0.00014 0.00033 -0.00020 0.00043 -0.00032 -0.00009 -0.00004 0.00012 -0.00008 0.00004 -0.00010 -0.00003 -0.00009 -0.00008 0.00017 0.00013 -0.00009 -0.00004 0.00001 0.00007 -0.00008 0.00007 0.00002 -0.00009 -0.00039 -0.00030 -0.00046 0.00036 0.00039 0.00033 -0.00002 0.00041 0.00053 0.00048 0.00054 0.00353 0.00471 -0.00256 -0.00332 -0.00266 -0.00342 0.00189 0.00234 0.00200 0.00244 -0.00045 -0.00039 0.00023 0.00029 0.00085 0.00041 0.00013 -0.00030 0.00060 -0.00056 -0.00039 0.00006 -0.00078 -0.00085 0.00001 -0.00006 0.00003 0.00133 -0.00077 0.00053 0.00046 0.00036 0.00004 -0.00007 -0.00018 -0.00116 0.00027 -0.00072 -0.00023 -0.00005 -0.00013 0.00005 -0.00038 -0.00029 0.00060 0.00069 -0.00005 0.00013 -0.00024 -0.00006 0.00036 0.00017 0.00027 0.00009 -0.00003 -0.00034 0.00043 -0.00012 0.00002 -0.00022 0.00031 -0.00069 0.00021 0.00026 0.00004 0.00000 0.00011 0.00020 0.00007 -0.00005 0.00025 0.00007 -0.00015 0.00002 0.00017 0.00007 0.00020 0.00005 -0.00005 0.00004 0.00002 -0.00004 -0.00003 0.00060 0.00076 -0.00012 0.00018 -0.00004 0.00036 -0.00030 -0.00006 -0.00004 -0.00028 -0.00016 0.00033 -0.00013 0.00022 -0.00007 0.00047 -0.00002 -0.00048 0.00022 -0.00014 -0.00008 0.00009 0.00003 -0.00013 -0.00015 0.00036 -0.00033 -0.00003 0.00019 -0.00015 0.00007 -0.00004 -0.00003 0.00028 -0.00022 -0.00006 0.00011 0.00011 -0.00022 0.00009 0.00001 -0.00007 0.00005 0.00003 -0.00011 -0.00002 -0.00167 0.00062 0.00050 0.00067 0.00321 0.00415 0.00175 0.00096 0.00166 0.00088 -0.00127 0.00022 -0.00116 0.00034 -0.00189 -0.00075 -0.00103 0.00011 -0.00063 0.00104 -0.00153 0.00013 0.00185 0.00094 0.00067 -0.00109 0.00102 -0.00014 0.00178 0.00062 -0.00091 0.00012 -0.00178 -0.00076 0.00142 0.00111 -0.00002 -0.00033 -0.00169 -0.00303 -0.00019 -0.00154 0.00031 0.00007 0.00062 0.00037 0.00013 -0.00034 0.00141 0.00095 -0.00031 -0.00038 -0.00006 -0.00013 0.00009 0.00016 0.00056 0.00063 0.00007 -0.00054 0.00107 -0.00028 0.00031 -0.00033 0.00046 -0.00067 0.00012 0.00043 -0.00008 0.00005 0.00008 0.00028 -0.00003 -0.00009 0.00019 0.00026 -0.00008 0.00003 0.00022 0.00006 0.00024 0.00006 -0.00004 0.00005 -0.00004 -0.00007 -0.00006 0.00031 0.00080 -0.00022 0.00027 0.00000 0.00034 -0.00047 0.00013 -0.00013 0.00006 -0.00089 0.00062 -0.00007 0.00021 -0.00012 0.00033 0.00031 -0.00068 0.00064 -0.00047 -0.00017 0.00006 0.00015 -0.00021 -0.00011 0.00025 -0.00036 -0.00012 0.00011 0.00002 0.00020 -0.00013 -0.00007 0.00029 -0.00015 -0.00014 0.00018 0.00014 -0.00031 -0.00030 -0.00029 -0.00053 0.00041 0.00042 0.00023 -0.00004 -0.00126 0.00115 0.00099 0.00121 0.00674 0.00887 -0.00082 -0.00236 -0.00099 -0.00254 0.00062 0.00256 0.00084 0.00278 -0.00233 -0.00113 -0.00080 0.00040 0.00022 0.00146 -0.00140 -0.00016 0.00245 0.00038 0.00028 -0.00102 0.00024 -0.00099 0.00179 0.00056 -0.00088 0.00145 -0.00255 -0.00022 0.00188 0.00147 0.00001 -0.00040 -0.00186 -0.00420 0.00007 -0.00226 0.00008 0.00002 0.00049 0.00042 -0.00025 -0.00063 0.00201 0.00163 -0.00036 -0.00025 -0.00030 -0.00019 0.00045 0.00034 0.00083 0.00072 3.70913 3.44051 3.55377 2.62185 1.88372 2.40705 2.65904 2.65982 1.94210 2.68610 2.62174 1.93761 2.60621 2.49545 2.76595 2.66067 2.69443 2.69678 2.65736 2.07065 2.67277 2.06852 2.67183 2.06692 2.65869 2.06713 2.08004 2.07489 2.07504 1.73038 1.95967 2.23262 1.96335 2.05625 2.13710 2.02533 2.12076 2.07667 1.98111 2.22048 2.07111 2.07400 2.13675 2.07233 2.11918 2.16472 1.99887 1.96957 2.17539 2.13823 2.10847 2.08720 2.08745 2.10065 2.10326 2.07401 2.02431 2.12236 2.13649 2.08640 2.09471 2.10200 2.08987 2.08865 2.10449 2.08533 2.08956 2.10825 1.83688 1.90786 1.90824 1.94460 1.94472 1.91944 3.10785 -0.02712 3.14017 1.04975 -1.05226 -2.99428 0.14722 2.61726 -0.68300 -0.25046 2.73247 2.88874 -0.26924 -0.53928 2.58592 3.09964 -0.01205 -0.04125 3.13025 3.10558 -0.04270 -0.03676 3.09815 -3.04958 0.09210 3.13881 0.00427 -0.01276 3.09804 -3.01047 0.10033 0.02022 -3.12147 2.99593 -0.14576 3.13935 -0.01479 0.01354 -3.14061 3.13418 -0.11889 -0.02379 3.00633 0.01097 3.14018 -3.11807 0.01114 0.00948 3.13160 -3.02249 0.09963 3.12601 -0.02584 -0.00315 3.12819 -3.13625 0.01563 0.02500 -3.10631 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000253 0.000061 0.008945 0.001629 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.700038e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 12 12 13 13 15 15 16 16 18 18 18 17 14 18 11 25 10 8 9 19 10 14 22 11 14 10 11 12 13 15 20 16 21 17 23 17 24 26 27 28 1.9628 1.8209 1.88 1.3876 0.9967 1.2739 1.4069 1.4079 1.0277 1.4212 1.3874 1.0253 1.3791 1.3204 1.4637 1.408 1.4257 1.4269 1.4063 1.0957 1.4143 1.0946 1.4137 1.0937 1.4069 1.0938 1.1007 1.098 1.0981 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 14 11 8 8 9 10 10 14 11 5 5 10 5 5 12 4 4 6 3 3 7 9 9 15 9 9 16 2 2 6 12 12 17 13 13 17 1 1 15 2 2 2 26 26 27 2 3 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 25 9 19 19 14 22 22 14 10 11 11 12 13 13 6 8 8 7 8 8 15 20 20 16 21 21 6 7 7 17 23 23 17 24 24 15 16 16 26 27 28 27 28 28 99.1256 112.2348 127.9323 112.4765 117.8145 122.4274 116.0697 121.5029 118.9923 113.5058 127.2755 118.6303 118.8353 122.4142 118.7424 121.4008 124.0117 114.5653 112.8114 124.6671 122.5214 120.8031 119.5792 119.6141 120.3646 120.4933 118.8523 115.9915 121.5962 122.4106 119.5306 120.0255 120.4402 119.7245 119.6795 120.5868 119.4705 119.715 120.8118 105.2628 109.3285 109.3643 111.3938 111.4 109.9629 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 18 18 14 14 14 25 25 9 9 19 19 8 8 19 19 14 14 22 22 10 10 22 22 14 14 11 11 5 5 11 11 5 5 10 10 5 5 13 13 5 5 12 12 9 9 20 20 9 9 21 21 12 12 23 23 13 13 24 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 14 14 18 18 18 11 11 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 11 11 14 14 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 7 26 27 28 7 8 10 11 10 11 12 13 12 13 4 8 4 8 2 7 2 7 3 8 2 6 4 6 4 6 3 7 3 7 15 20 15 20 16 21 16 21 17 23 17 23 17 24 17 24 1 16 1 16 1 15 1 178.0688 -1.4818 179.8522 60.0896 -60.3595 -171.9458 7.9272 150.0047 -38.9973 -14.2933 156.7047 165.4772 -15.5731 -30.9467 148.003 177.7299 -0.6255 -2.3178 179.3268 177.9236 -2.5299 -2.0261 177.5204 -174.8689 5.2551 179.8245 0.303 -0.7452 177.5614 -172.5901 5.7164 1.2087 -178.9302 171.8001 -8.3387 179.7636 -0.9319 0.7748 -179.9207 179.682 -6.5713 -1.3674 172.3794 0.6239 179.9179 -178.6804 0.6137 0.5574 179.4633 -173.291 5.6149 179.128 -1.4662 -0.1631 179.2428 -179.7193 0.8763 1.3849 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.1055999999998 AuxInfo=1/0/N:18,15,16,12,13,17,9,8,10,11,14,1,5,6,7,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.1/rA:28BrSOO1NNN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s5;s5;s4s6s8;s3s7s8;s9;s9;s2s6s7;s12;s13;s1s15s16;s2;s5;s12;s13;s6;s15;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.526972 0.000000 7.526947 4.947457 0.000000 7.517047 4.947566 4.820860 0.000000 6.122573 5.963863 2.849018 2.985767 0.000000 8.612524 2.679253 4.089975 2.274303 3.790215 0.000000 8.632929 2.676610 2.275933 4.099022 3.745679 2.403947 0.000000 6.960575 4.528752 2.426406 2.412886 1.437461 2.442946 2.458691 0.000000 4.693848 6.759580 3.608978 3.554189 1.435675 4.576053 4.609656 2.451170 0.000000 7.535064 4.071296 3.730047 1.210175 2.511333 1.467837 2.897879 1.447536 3.295902 0.000000 7.585402 3.963758 1.346079 3.625418 2.436461 2.750482 1.396028 1.396535 3.353275 2.467621 0.000000 4.170967 8.104142 4.820077 4.357421 2.441270 5.785922 5.976950 3.704253 1.412131 4.399736 4.681347 0.000000 4.172401 6.527141 3.654977 4.090043 2.483620 4.658233 4.490494 2.898056 1.408465 3.669913 3.445559 2.442836 0.000000 9.046047 1.759411 3.496808 3.537885 4.204470 1.383821 1.333979 2.769884 5.043306 2.482660 2.327656 6.378003 4.947210 0.000000 2.866171 9.074540 5.790375 5.420392 3.720071 6.828940 6.991523 4.865971 2.428296 5.508976 5.745024 1.393802 2.810591 7.400361 0.000000 2.866099 7.703241 4.868071 5.207569 3.748513 5.906417 5.777077 4.286390 2.426138 4.946927 4.795804 2.809217 1.395104 6.213626 2.436130 0.000000 1.909301 8.888100 5.797399 5.772268 4.214406 6.869312 6.895150 5.085964 2.784556 5.724441 5.779072 2.411300 2.412172 7.318931 1.398103 1.396951 0.000000 11.082971 1.795235 4.843228 6.336452 6.645836 4.102071 2.912543 5.296891 7.441690 5.285450 4.296480 8.833674 7.097666 2.808106 9.766460 8.234983 9.491087 0.000000 6.605700 6.420927 3.641222 2.869064 1.029994 4.085708 4.386611 2.043020 2.071480 2.715390 3.165262 2.573302 3.335701 4.688485 3.958814 4.490928 4.723633 7.230792 0.000000 5.016499 8.510370 5.232101 4.479674 2.663804 6.098569 6.398531 4.024222 2.177421 4.650791 5.078921 1.088305 3.432162 6.765220 2.150548 3.897485 3.396998 9.290945 2.374409 0.000000 5.018280 5.607866 3.140659 4.004569 2.733322 4.033096 3.649773 2.596957 2.173624 3.340790 2.823569 3.432425 1.088374 4.122083 3.898903 2.152401 3.397908 6.100759 3.693154 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185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.12363 -18.82300 -18.75341 -14.07000 -14.04024 -14.02023 -10.03055 -10.02750 -10.02568 -9.95978 -9.95667 -9.95289 -9.93570 -9.92034 -9.92019 -9.91645 -9.91504 -7.72774 -5.75117 -5.74437 -5.73721 -1.02105 -0.99880 -0.93027 -0.88176 -0.84265 -0.80534 -0.77751 -0.75377 -0.71431 -0.69752 -0.66656 -0.64211 -0.62473 -0.58201 -0.57166 -0.55457 -0.54689 -0.51131 -0.50823 -0.49226 -0.46802 -0.43514 -0.43335 -0.42643 -0.40925 -0.40363 -0.39658 -0.39356 -0.39266 -0.37995 -0.37863 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0.000000 4.253752 7.020201 2.951997 4.914959 2.484343 5.293885 4.487292 3.055183 1.426935 4.338060 3.265335 2.454679 0.000000 9.545343 1.820925 3.528571 3.619556 4.181600 1.387404 1.320387 2.778315 5.218501 2.461568 2.326059 6.526721 5.323820 0.000000 2.929398 9.454026 5.115672 6.227494 3.733527 7.356863 6.894260 4.976310 2.462455 6.105111 5.531011 1.406257 2.832411 7.657647 0.000000 2.927375 8.313702 3.979635 6.254906 3.767212 6.699551 5.748383 4.461250 2.465056 5.744269 4.566882 2.827745 1.414252 6.667309 2.452715 0.000000 1.962753 9.430035 4.941663 6.805420 4.240585 7.599837 6.823230 5.243131 2.833213 6.487160 5.538015 2.436400 2.439827 7.707476 1.413744 1.406938 0.000000 11.137468 1.880008 4.805610 6.432756 6.658519 4.130969 2.904760 5.289985 7.437017 5.270619 4.263304 8.778004 7.181952 2.817104 9.724092 8.314512 9.505950 0.000000 6.726916 6.391437 4.008324 2.278079 1.027655 3.833983 4.457337 2.034889 2.094839 2.431923 3.338733 2.658846 3.341988 4.623398 4.040497 4.524687 4.792122 7.270598 0.000000 5.097054 8.612962 4.954707 4.731640 2.660488 6.228584 6.292713 4.045892 2.185317 4.870274 4.955566 1.095724 3.448923 6.798441 2.168187 3.923431 3.428854 9.189426 2.491135 0.000000 5.091642 6.209993 2.616406 4.764683 2.750686 4.734737 3.787557 2.804179 2.195309 4.007593 2.770629 3.450733 1.094581 4.616733 3.922182 2.166153 3.421766 6.326649 3.671970 4.361633 0.000000 10.402809 2.826316 5.133346 2.541300 4.479052 1.025313 3.297793 3.350239 5.759214 2.086096 3.757550 6.899709 6.206381 2.112538 8.178504 7.610503 8.480503 4.524737 4.459642 6.926860 5.652634 0.000000 3.031816 10.448957 6.101732 6.980477 4.608879 8.277045 7.901136 5.918517 3.452196 6.978690 6.527103 2.170962 3.926138 8.640234 1.093736 3.443288 2.182137 10.746276 4.755845 2.495032 5.015373 9.063581 0.000000 3.034110 8.557257 4.355602 7.016471 4.654205 7.215440 6.062602 5.136547 3.453455 6.407292 5.035479 3.921456 2.174530 7.033815 3.445282 1.093849 2.177654 8.392294 5.469903 5.017168 2.485837 8.133488 4.348993 0.000000 5.678957 5.925339 0.996656 4.952645 2.657135 4.651811 3.174385 2.580341 2.435979 4.023563 1.991301 3.485910 2.210401 4.300358 4.147440 3.147745 3.993327 5.786464 3.645813 4.159591 2.218468 5.667708 5.125782 3.660773 0.000000 12.183543 2.415686 5.888017 7.339650 7.734534 4.997612 3.996735 6.354124 8.529979 6.230403 5.361181 9.875496 8.253498 3.771324 10.820009 9.366041 10.579002 1.100728 8.316390 10.278672 7.370987 5.232872 11.845137 9.396851 6.872377 0.000000 10.468210 2.471150 4.435332 6.511547 6.453320 4.314297 2.773539 5.134431 7.065080 5.303194 4.030950 8.442321 6.618215 2.976634 9.279606 7.660364 8.922056 1.098026 7.163764 8.970855 5.689828 4.836134 10.332972 7.626340 5.383316 1.816320 0.000000 10.927073 2.471691 4.416562 6.490712 6.479406 4.299515 2.796749 5.172524 7.245061 5.305258 4.046081 8.512152 7.074215 2.979754 9.457585 8.188522 9.299956 1.098094 7.108524 8.879851 6.330948 4.800012 10.440268 8.328424 5.410580 1.816443 1.798548 0.000000 0.8077170 0.0963082 0.0881865 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= 199 199 199 199 199 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8646 NPrTT= 43463 LenC2= 7569 LenP2D= 24540. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 209 RedAO= T EigKep= 7.57D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 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= 201 201 201 201 201 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1149.94596706785 -1149.71285154792 0.233115519930 -1150.16280065588 -0.449949107957 -1150.22257849440 -0.059777838529 -1150.28219873743 -0.059620243025 -1150.29142358076 -0.009224843326 -1150.29286530623 -0.001441725478 -1150.29303985834 -0.000174552105 -1150.29305211368 -0.000012255338 -1150.29305411124 -0.000001997559 -1150.29305453914 -0.000000427908 -1150.29305459181 -0.000000052671 -1150.29305459524 -0.000000003429 -1150.29305459678 -0.000000001542 -1150.29305459686 -0.000000000072 -1150.29305459689 -0.000000000032 -1150.29305460 16 1.137556922640e+03 -5.351991707151e+03 1.735908829631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=245585037. IVT= 152157 IEndB= 152157 NGot= 939524096 MDV= 698569455 LenX= 698569455 LenY= 698525333 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= 21945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.39003725e+00 1.10771842e-01 -4.63963015e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.018531772 0.008116080 0.005756460 0.017114893 -0.015478407 0.032747525 -0.025348690 0.003244931 -0.025462124 -0.041781752 -0.062992992 0.033283189 0.004600230 -0.003467183 0.012356222 -0.000637577 0.013801324 -0.015874575 -0.008551094 -0.006552224 0.001146676 0.001324321 0.003865728 -0.009515413 0.003101137 -0.007350041 -0.012057758 0.042420184 0.048752084 -0.018116937 0.024368248 -0.001279977 0.021911169 0.004229594 -0.000293310 -0.000483419 0.008075034 -0.001045179 -0.001278903 -0.013992852 -0.000748645 -0.011031789 -0.008856478 -0.006457007 -0.001037336 -0.000971389 0.008065453 0.005283340 0.001906288 -0.000123512 -0.000510618 0.002316711 0.024217081 -0.026240414 -0.003713189 0.001563474 -0.003051933 0.000979482 -0.004277376 -0.002811450 0.003110842 0.002105258 0.000234458 -0.002623562 -0.000751007 -0.001668347 -0.001648988 -0.000315252 0.000244213 -0.000639655 0.001234009 0.000739309 0.013596083 0.002355533 0.007877724 0.001332287 -0.002320533 0.003837032 -0.000959684 -0.001358312 0.002218004 -0.000218652 -0.002509998 0.001505697 0.062992992 0.015074995 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1150.31208566751 -1150.31213725071 -0.000051583198 -1150.31213217906 0.000005071654 -1150.31213876264 -0.000006583580 -1150.31213884877 -0.000000086129 -1150.31213889806 -0.000000049297 -1150.31213890415 -0.000000006090 -1150.31213890462 -0.000000000467 -1150.31213890470 -0.000000000081 -1150.31213890468 0.000000000023 -1150.31213890 10 1.136957192987e+03 -5.320259038107e+03 1.720198017562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=245585037. IVT= 152157 IEndB= 152157 NGot= 939524096 MDV= 698569455 LenX= 698569455 LenY= 698525333 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= 21945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.122350 -18.812415 -18.754005 -14.079602 -14.049125 -14.024006 -10.028885 -10.027216 -10.023908 -9.977566 -9.971808 -9.967695 -9.937839 -9.934868 -9.934438 -9.930193 -9.930071 -7.723691 -5.747225 -5.741501 -5.732976 -1.003133 -0.975180 -0.929191 -0.891174 -0.850483 -0.807296 -0.765222 -0.752920 -0.716812 -0.704470 -0.674751 -0.642128 -0.628025 -0.589940 -0.579963 -0.570508 -0.548622 -0.524333 -0.512084 -0.482553 -0.471401 -0.440399 -0.437573 -0.425040 -0.419623 -0.409422 -0.402355 -0.395797 -0.384740 -0.374092 -0.370337 -0.368750 -0.348305 -0.343037 -0.335171 -0.334158 -0.323774 -0.313591 -0.272666 -0.259647 -0.259031 -0.254031 -0.251763 -0.239416 -0.233299 -0.225636 -0.180554 -0.080471 -0.067059 -0.055560 -0.050585 -0.043253 -0.029467 0.002102 0.038618 0.040896 0.047719 0.055923 0.057991 0.059789 0.072111 0.086023 0.091546 0.106286 0.120144 0.134092 0.141225 0.142276 0.151889 0.153452 0.157865 0.170356 0.174467 0.181703 0.193332 0.205258 0.210090 0.226668 0.239618 0.245915 0.252428 0.266457 0.268186 0.274183 0.283101 0.286736 0.303378 0.308030 0.318672 0.320059 0.324992 0.329933 0.338352 0.339326 0.344892 0.362238 0.368367 0.374080 0.379081 0.385937 0.390312 0.397694 0.409407 0.411317 0.416539 0.426570 0.434853 0.443720 0.450205 0.463474 0.467857 0.481186 0.503267 0.509234 0.516118 0.525732 0.532091 0.544723 0.568441 0.577803 0.594016 0.601456 0.602049 0.609526 0.633854 0.660931 0.670891 0.686681 0.700810 0.705544 0.725795 0.738340 0.777178 0.794949 0.804421 0.815893 0.821357 0.837707 0.866270 0.887325 0.896011 0.904160 0.909039 0.927982 0.947469 0.960556 0.987726 1.001278 1.006797 1.021144 1.056079 1.063485 1.071948 1.096573 1.109212 1.122171 1.164325 1.193624 1.212931 1.311510 1.339975 1.400744 1.443033 1.501791 1.674729 1.753873 5.091914 5.104236 5.169335 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0.02675 -0.04028 -0.05247 -0.08557 0.06867 -0.15934 -0.04340 0.00386 -0.01225 -0.01747 0.00226 0.00615 0.06368 -0.18249 -0.02495 0.00240 -0.01273 0.00021 0.00062 -0.00356 0.01235 0.00512 -0.00441 0.00108 -0.00649 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.21401 0.78445 1.02165 1.27786 1.35944 0.25256 0.46526 0.55482 0.01283 0.02366 0.02279 0.74106 1.22733 0.97790 1.00768 1.08842 0.82304 1.79312 1.79533 1.80685 0.21175 0.21105 0.20972 0.63139 0.66400 0.80539 0.45648 0.48372 0.82553 1.13232 0.85938 0.95280 0.89202 1.05384 1.19532 1.20447 0.23078 0.42412 0.42817 1.13252 0.85919 0.97065 0.86930 1.26201 1.02974 1.08338 0.44288 0.24635 0.38675 1.15903 0.83122 0.81048 0.76337 0.94231 0.99586 1.19989 0.10249 0.18678 0.47022 1.15918 0.83108 0.83303 0.72226 1.00051 1.00682 1.11029 0.16086 0.11363 0.39222 1.15959 0.83047 0.87584 0.70611 0.92711 1.10354 0.95108 -0.10693 0.26624 0.21476 1.17418 0.81424 0.74536 0.32545 0.83722 0.89938 0.89663 0.00972 0.06320 0.18083 1.17439 0.81412 0.76260 0.33016 0.84617 0.90112 0.82584 -0.04629 -0.09887 0.10271 1.17446 0.81401 0.78291 0.22047 0.83915 0.87053 0.80284 0.14468 0.08273 0.17377 1.17435 0.81415 0.77417 0.25529 0.85061 0.86843 0.81916 0.05574 0.17012 0.13870 1.17434 0.81410 0.74808 0.55958 0.89904 0.92010 0.80706 0.08081 0.20644 0.22493 1.17431 0.81410 0.74516 0.54245 0.92311 0.89302 0.82108 0.18096 0.08527 0.24636 1.17436 0.81440 0.76409 0.50492 0.89533 0.83097 0.83243 0.04084 0.17784 0.20301 1.17441 0.81409 0.75752 0.52136 0.93212 0.88997 0.78744 0.08521 -0.02017 0.20352 1.17440 0.81407 0.75634 0.52904 0.89021 0.93058 0.78761 -0.07802 0.17473 0.18593 1.17449 0.81406 0.74334 0.67491 0.78793 0.88816 0.85705 0.00855 0.05930 0.24029 1.17430 0.81430 0.73130 0.81543 0.96387 0.79167 0.93272 0.20546 0.14728 0.22407 0.48099 0.17968 0.51300 0.23923 0.51227 0.18133 0.48297 0.16833 0.51207 0.23567 0.51183 0.23450 0.46895 0.14226 0.50513 0.24900 0.50419 0.20452 0.50414 0.20377 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br S O O N N N C C C C C C C C C C C H H H H H H H H H H 0.010666 0.240243 -0.373216 -0.282764 -0.461666 -0.329878 0.072189 0.053792 0.388065 0.094436 0.079275 -0.434484 -0.425810 -0.238190 -0.145461 -0.164879 -0.248094 -0.800385 0.339329 0.247770 0.306401 0.348697 0.252260 0.253669 0.388790 0.245865 0.291292 0.292090 0.00000 9.43104548e-01 1.97453247e-01 -6.85221524e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3971 0.5019 -0.1742 2.4553 -114.2182 -123.1533 -125.4252 11.2291 3.6664 7.8820 6.7140 -2.2210 -4.4930 11.2291 3.6664 7.8820 197.5526 -40.1323 -27.2190 20.5611 -20.4799 -12.3810 22.1379 -24.3393 -17.0999 -13.0921 -9656.9598 -1521.1601 -441.1272 539.3443 -390.0638 295.9054 180.5784 -461.2610 102.2361 -1680.3805 -1747.6446 -335.4729 38.8159 -143.5503 57.9472 0 -1150.3121389 6.417E-9 1.195E-4 4.9916877,-1.6512753,-3.3404124,8.348561,2.7258606,5.8600818 C01 [X(C11H10Br1N3O2S1)] 0.9431045 0.1974532 -0.0685222 @ -0.000028419 0.000017809 -0.000018612 -0.000158512 -0.000138752 0.000041435 -0.000039923 -0.000200927 -0.000067842 0.000035023 0.000214891 -0.000156264 -0.000222050 0.000071421 -0.000180492 0.000052985 0.000246020 -0.000068184 -0.000075103 0.000079817 -0.000026954 0.000277676 0.000204981 0.000031984 0.000219844 -0.000071935 0.000201690 -0.000204701 -0.000485331 0.000296590 -0.000073167 0.000116938 0.000047991 -0.000074035 -0.000026442 -0.000023548 0.000137345 0.000020899 -0.000069624 0.000301615 -0.000096535 0.000032303 0.000105150 -0.000120239 -0.000027039 -0.000063642 -0.000053020 -0.000068863 -0.000085660 0.000158358 0.000043111 0.000017632 0.000162705 -0.000063346 -0.000007094 -0.000090063 0.000006971 -0.000009779 -0.000020123 -0.000012954 -0.000066617 0.000031267 0.000069381 -0.000017352 -0.000041572 0.000000779 -0.000013669 -0.000018874 0.000000433 -0.000001796 0.000011696 0.000014126 0.000004241 0.000076728 -0.000017064 0.000006762 -0.000019587 0.000012454 -0.000004660 -0.000010153 -0.000006698 -0.000012094 -0.000019976 0.000008236 318.1055999999998 AuxInfo=1/0/N:18,15,16,12,13,17,9,8,10,11,14,1,5,6,7,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.1/rA:28BrSOO1NNN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s5;s5;s4s6s8;s3s7s8;s9;s9;s2s6s7;s12;s13;s1s15s16;s2;s5;s12;s13;s6;s15;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000247191 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H10BrN3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.1055999999998 0 1 AuxInfo=1/0/N:18,15,16,12,13,17,9,8,10,11,14,1,5,6,7,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.1/rA:28BrSOO1NNN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s5;s5;s4s6s8;s3s7s8;s9;s9;s2s6s7;s12;s13;s1s15s16;s2;s5;s12;s13;s6;s15;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21552.inp" -scrdir="/scratch/" chk=000247191-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 000247191 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 79 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000487 0.000132 0.035403 0.006376 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.781709e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1312.7917027551 209 479 209 68 68 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.1055999999998 AuxInfo=1/0/N:18,15,16,12,13,17,9,8,10,11,14,1,5,6,7,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.1/rA:28BrSOO1NNN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s5;s5;s4s6s8;s3s7s8;s9;s9;s2s6s7;s12;s13;s1s15s16;s2;s5;s12;s13;s6;s15;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.215976 0.000000 6.605674 5.046789 0.000000 8.744843 5.073014 4.872473 0.000000 6.203157 5.998163 3.049506 2.747437 0.000000 9.514262 2.730376 4.110421 2.351447 3.675429 0.000000 8.591270 2.752922 2.304576 4.130696 3.770621 2.373197 0.000000 7.177643 4.596825 2.475968 2.418955 1.406859 2.427302 2.443829 0.000000 4.795918 7.022055 3.194443 4.052829 1.407867 4.907993 4.558849 2.529130 0.000000 8.433996 4.090226 3.775881 1.273931 2.400888 1.421191 2.858912 1.463697 3.711292 0.000000 7.359389 4.032740 1.387568 3.654948 2.522138 2.732685 1.379104 1.408012 3.212579 2.469797 0.000000 4.247178 8.344631 4.362092 4.890490 2.439459 6.112010 5.886942 3.773321 1.425731 4.814080 4.518591 0.000000 4.253752 7.020200 2.951997 4.914959 2.484343 5.293885 4.487291 3.055183 1.426935 4.338060 3.265335 2.454679 0.000000 9.545342 1.820925 3.528570 3.619556 4.181599 1.387404 1.320387 2.778315 5.218500 2.461567 2.326058 6.526720 5.323820 0.000000 2.929397 9.454026 5.115672 6.227494 3.733527 7.356863 6.894260 4.976310 2.462456 6.105111 5.531012 1.406257 2.832412 7.657647 0.000000 2.927375 8.313702 3.979636 6.254906 3.767212 6.699552 5.748383 4.461250 2.465056 5.744269 4.566883 2.827746 1.414252 6.667309 2.452715 0.000000 1.962753 9.430034 4.941664 6.805420 4.240584 7.599837 6.823230 5.243130 2.833212 6.487159 5.538015 2.436399 2.439827 7.707475 1.413744 1.406938 0.000000 11.137468 1.880007 4.805610 6.432756 6.658519 4.130969 2.904760 5.289985 7.437017 5.270619 4.263304 8.778004 7.181951 2.817105 9.724092 8.314512 9.505950 0.000000 6.726916 6.391436 4.008325 2.278079 1.027656 3.833983 4.457338 2.034890 2.094840 2.431923 3.338734 2.658846 3.341989 4.623397 4.040497 4.524688 4.792122 7.270598 0.000000 5.097054 8.612961 4.954708 4.731640 2.660488 6.228584 6.292713 4.045892 2.185317 4.870273 4.955566 1.095724 3.448923 6.798440 2.168187 3.923431 3.428854 9.189426 2.491135 0.000000 5.091642 6.209992 2.616406 4.764684 2.750685 4.734737 3.787556 2.804178 2.195309 4.007592 2.770629 3.450733 1.094581 4.616732 3.922182 2.166153 3.421766 6.326649 3.671971 4.361632 0.000000 10.402808 2.826316 5.133345 2.541300 4.479051 1.025313 3.297793 3.350238 5.759213 2.086096 3.757550 6.899709 6.206380 2.112537 8.178503 7.610503 8.480502 4.524737 4.459641 6.926859 5.652634 0.000000 3.031816 10.448956 6.101732 6.980477 4.608879 8.277045 7.901136 5.918517 3.452196 6.978689 6.527103 2.170961 3.926138 8.640233 1.093736 3.443289 2.182138 10.746276 4.755845 2.495032 5.015373 9.063580 0.000000 3.034110 8.557257 4.355603 7.016472 4.654205 7.215440 6.062602 5.136547 3.453455 6.407291 5.035479 3.921456 2.174530 7.033815 3.445282 1.093848 2.177653 8.392294 5.469903 5.017168 2.485838 8.133488 4.348993 0.000000 5.678957 5.925339 0.996657 4.952645 2.657135 4.651812 3.174385 2.580340 2.435978 4.023563 1.991301 3.485910 2.210400 4.300358 4.147440 3.147746 3.993327 5.786464 3.645813 4.159590 2.218468 5.667708 5.125782 3.660773 0.000000 12.183542 2.415686 5.888017 7.339650 7.734534 4.997612 3.996734 6.354123 8.529978 6.230404 5.361180 9.875496 8.253497 3.771325 10.820008 9.366041 10.579001 1.100727 8.316390 10.278671 7.370986 5.232872 11.845136 9.396851 6.872377 0.000000 10.468210 2.471150 4.435331 6.511547 6.453320 4.314298 2.773538 5.134431 7.065080 5.303194 4.030950 8.442321 6.618214 2.976634 9.279606 7.660364 8.922056 1.098026 7.163764 8.970854 5.689827 4.836134 10.332971 7.626340 5.383316 1.816320 0.000000 10.927073 2.471691 4.416562 6.490712 6.479406 4.299515 2.796749 5.172524 7.245060 5.305258 4.046080 8.512153 7.074215 2.979754 9.457585 8.188523 9.299956 1.098094 7.108525 8.879851 6.330948 4.800011 10.440268 8.328425 5.410581 1.816443 1.798548 0.000000 C11H10BrN3O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.1055999999998 AuxInfo=1/0/N:18,15,16,12,13,17,9,8,10,11,14,1,5,6,7,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.1/rA:28BrSOO1NNN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s5;s5;s4s6s8;s3s7s8;s9;s9;s2s6s7;s12;s13;s1s15s16;s2;s5;s12;s13;s6;s15;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8077170 0.0963082 0.0881865 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= 8646 NPrTT= 43463 LenC2= 7569 LenP2D= 24540. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 209 RedAO= T EigKep= 7.57D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 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= 201 201 201 201 201 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1149.96712377739 -1149.33448293088 0.632640846512 -1149.92542799006 -0.590945059185 -1150.24647120487 -0.321043214812 -1150.26401221809 -0.017541013212 -1150.31048298026 -0.046470762171 -1150.31179589978 -0.001312919526 -1150.31203429674 -0.000238396955 -1150.31208490298 -0.000050606239 -1150.31209005485 -0.000005151874 -1150.31209050320 -0.000000448354 -1150.31209061176 -0.000000108558 -1150.31209061772 -0.000000005954 -1150.31209061838 -0.000000000668 -1150.31209061854 -0.000000000153 -1150.31209061854 -0.000000000002 -1150.31209061858 -0.000000000040 -1150.31209062 17 1.136957405261e+03 -5.320259456609e+03 1.720198257974e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=245585377. IVT= 152497 IEndB= 152497 NGot= 939524096 MDV= 698569115 LenX= 698569115 LenY= 698524993 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= 21945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523603 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=245441541. 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= 21945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 85 vectors produced by pass 0 Test12= 1.10D-14 1.15D-09 XBig12= 8.80D+02 2.05D+01. AX will form 85 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.10D-14 1.15D-09 XBig12= 2.42D+02 2.45D+00. 84 vectors produced by pass 2 Test12= 1.10D-14 1.15D-09 XBig12= 1.30D+00 2.10D-01. 84 vectors produced by pass 3 Test12= 1.10D-14 1.15D-09 XBig12= 1.33D-03 4.74D-03. 73 vectors produced by pass 4 Test12= 1.10D-14 1.15D-09 XBig12= 3.18D-07 1.02D-04. 17 vectors produced by pass 5 Test12= 1.10D-14 1.15D-09 XBig12= 3.72D-11 5.86D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.15D-09 XBig12= 5.91D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 430 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.502 -10.640 180.802 -10.777 3.425 89.674 593.072 -14.939 422.315 -29.979 -3.846 158.986 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1826S 2018-01-28T18:48:35.000+01:00 -88.12235 -18.81241 -18.75400 -14.07960 -14.04913 -14.02399 -10.02888 -10.02721 -10.02391 -9.97756 -9.97181 -9.96769 -9.93784 -9.93486 -9.93444 -9.93018 -9.93007 -7.72369 -5.74723 -5.74150 -5.73298 -1.00313 -0.97518 -0.92919 -0.89117 -0.85048 -0.80729 -0.76522 -0.75292 -0.71681 -0.70447 -0.67475 -0.64213 -0.62802 -0.58994 -0.57996 -0.57051 -0.54862 -0.52433 -0.51208 -0.48255 -0.47140 -0.44040 -0.43757 -0.42504 -0.41962 -0.40942 -0.40235 -0.39580 -0.38474 -0.37409 -0.37034 -0.36875 -0.34830 -0.34303 -0.33517 -0.33416 -0.32377 -0.31359 -0.27266 -0.25964 -0.25903 -0.25403 -0.25176 -0.23941 -0.23330 -0.22564 -0.18055 -0.08047 -0.06705 -0.05556 -0.05058 -0.04325 -0.02947 0.00210 0.03862 0.04093 0.04778 0.05594 0.05801 0.05981 0.07212 0.08603 0.09155 0.10629 0.12014 0.13410 0.14123 0.14228 0.15190 0.15346 0.15787 0.17037 0.17447 0.18170 0.19331 0.20528 0.21006 0.22667 0.23962 0.24593 0.25247 0.26647 0.26819 0.27419 0.28310 0.28673 0.30340 0.30806 0.31867 0.32006 0.32499 0.32994 0.33835 0.33936 0.34490 0.36225 0.36839 0.37407 0.37907 0.38596 0.39032 0.39771 0.40943 0.41133 0.41655 0.42656 0.43491 0.44372 0.45020 0.46350 0.46785 0.48121 0.50329 0.50924 0.51613 0.52574 0.53210 0.54473 0.56843 0.57778 0.59403 0.60147 0.60205 0.60953 0.63380 0.66095 0.67089 0.68670 0.70080 0.70554 0.72581 0.73835 0.77719 0.79496 0.80445 0.81590 0.82137 0.83771 0.86628 0.88732 0.89599 0.90415 0.90903 0.92799 0.94752 0.96058 0.98778 1.00130 1.00674 1.02108 1.05609 1.06348 1.07197 1.09660 1.10918 1.12217 1.16434 1.19363 1.21294 1.31151 1.33999 1.40074 1.44303 1.50180 1.67473 1.75389 5.09190 5.10421 5.16933 7.38501 7.47797 22.27636 22.33647 22.40781 22.50393 22.51565 22.53344 22.54537 22.60192 22.63872 22.66946 22.74899 31.43028 31.51477 31.52565 41.50074 41.55727 191.64449 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br S O O N N N C C C C C C C C C C C H H H H H H H H H H 0.010644 0.240235 -0.373201 -0.282794 -0.461675 -0.329840 0.072221 0.053803 0.388102 0.094560 0.079161 -0.434570 -0.425595 -0.238288 -0.145395 -0.164933 -0.248088 -0.800392 0.339324 0.247761 0.306368 0.348686 0.252236 0.253662 0.388760 0.245870 0.291283 0.292097 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br S O O N N N C C C C C C C C C C C 0.010644 0.240235 0.015558 -0.282794 -0.122351 0.018846 0.072221 0.053803 0.388102 0.094560 0.079161 -0.186809 -0.119227 -0.238288 0.106841 0.088729 -0.248088 0.028858 0.00000 9.10811620e-01 -3.02209417e-01 1.10368067e-01 3.61501651e+02 -1.06403542e+01 1.80802482e+02 -1.07770181e+01 3.42527384e+00 8.96736394e+01 -5.6738 -3.2302 -3.1024 -0.0010 -0.0009 0.0017 26.5309 35.4404 41.6630 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.5203 35.3938 41.6276 56.0561 82.1902 111.2647 121.9333 152.1474 162.5808 175.1597 203.2052 213.5104 277.7327 281.8670 320.7731 325.2589 327.8763 359.6899 394.3630 418.0723 468.3697 501.3841 520.0408 549.5482 566.6991 588.8477 600.9283 623.3178 628.7116 653.1296 667.8932 697.4424 706.9425 738.6079 771.9795 816.3369 840.4739 843.2683 906.2632 948.8347 966.9086 985.4230 987.2407 997.4309 1044.4910 1061.9773 1102.6823 1118.3339 1187.9532 1202.0551 1212.5244 1275.0218 1287.7532 1302.2437 1346.7667 1367.6741 1383.9299 1406.2029 1416.9697 1431.5785 1448.9406 1472.7233 1508.5133 1546.1444 1561.0595 1574.4616 1605.9384 1614.0878 3030.8907 3138.7849 3148.7704 3158.8815 3166.9439 3169.8983 3173.0988 3443.7175 3460.0643 3509.0275 7.9324 4.0779 3.2445 3.4706 1.5121 6.8810 6.1401 4.4631 8.4439 11.6207 6.6867 6.3122 6.4295 6.1208 4.7536 4.8857 7.2276 6.7228 1.3026 3.1503 6.2987 2.9895 9.4994 7.3723 3.5572 2.9269 2.8861 7.1273 5.3960 5.3906 5.9229 4.0810 1.7868 4.3394 5.5862 1.7223 2.3019 1.6781 9.6466 1.3162 1.3080 4.6715 1.1753 1.3007 4.8452 2.6592 3.1542 1.3570 1.1256 1.8865 3.7680 2.4456 2.3717 1.6785 1.1388 4.2172 3.1331 3.9462 2.3508 1.0514 1.0686 2.2876 2.3202 5.8564 9.6855 4.6104 6.3752 6.2548 1.0279 1.0897 1.0885 1.1046 1.1062 1.0956 1.0966 1.0664 1.0749 1.0780 0.0033 0.0030 0.0033 0.0064 0.0060 0.0502 0.0538 0.0609 0.1315 0.2101 0.1627 0.1695 0.2922 0.2865 0.2882 0.3045 0.4578 0.5125 0.1194 0.3244 0.8141 0.4428 1.5136 1.3118 0.6731 0.5979 0.6141 1.6315 1.2567 1.3548 1.5567 1.1696 0.5261 1.3948 1.9615 0.6762 0.9580 0.7031 4.6680 0.6981 0.7205 2.6727 0.6749 0.7624 3.1144 1.7670 2.2596 1.0000 0.9359 1.6060 3.2640 2.3424 2.3173 1.6771 1.2170 4.6477 3.5355 4.5976 2.7809 1.2695 1.3218 2.9233 3.1108 8.2486 13.9063 6.7337 9.6873 9.6010 5.5635 6.3250 6.3585 6.4943 6.5367 6.4860 6.5053 7.4509 7.5823 7.8207 0.5277 2.1018 1.1458 0.3335 1.2310 2.9689 0.9363 0.0771 1.7842 5.1537 13.8968 0.9630 1.3641 1.7456 4.7033 8.7225 18.1504 16.9831 136.0171 4.8643 15.1358 26.6629 0.8455 10.3936 61.6545 44.5015 28.5385 1.6079 20.9823 10.0990 6.8659 7.5992 65.2824 40.3911 28.1962 23.6242 42.9416 3.6869 37.5643 0.4284 2.5509 30.5001 8.7595 8.7694 13.1078 34.7045 23.6930 6.6811 28.4539 59.0589 135.7054 37.0339 24.5455 16.6871 3.9816 70.4061 85.6764 11.2991 4.0121 15.3710 15.1694 90.7426 596.8836 337.7106 209.8910 49.4598 179.0094 433.3467 16.4633 6.0989 6.5842 6.1466 6.3927 6.2131 0.7977 154.9511 95.6846 57.2257 35 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.02 -0.01 0.12 0.07 0.04 0.22 -0.08 -0.08 -0.31 0.06 0.03 0.08 0.00 0.00 -0.18 0.05 0.02 0.10 -0.01 -0.02 -0.10 0.00 -0.01 -0.13 -0.01 0.02 -0.15 0.04 0.01 0.02 -0.04 -0.04 -0.18 0.02 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