Gaussian 09 GINC-KIMIK2077 CBGUSER 000138448 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 222.0612999999999 0 1 AuxInfo=1/0/N:11,10,8,7,6,9,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:17BrSN2C3C3C3C3C3C3C3CHHHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s1s7;s8s9;s6;s7;s8;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22252.inp" -scrdir="/scratch/" chk=000138448.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138448 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 32 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 31.9720718 14.0030740 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 3 0 2 0 0 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 (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 3 4 4 5 6 7 7 8 8 9 10 11 11 11 9 4 6 5 6 5 7 8 11 9 12 10 13 10 14 15 16 17 1.8924 1.7243 1.7104 1.3872 1.3126 1.3981 1.4041 1.4118 1.479 1.3972 1.0864 1.3978 1.0864 1.3906 1.0875 1.0947 1.0948 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 2 2 5 3 3 4 2 2 3 4 4 9 5 5 10 1 1 7 8 8 9 6 6 6 15 15 16 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 6 6 5 7 7 4 8 8 3 11 11 9 12 12 10 13 13 7 10 10 9 14 14 15 16 17 16 17 17 89.6746 109.5725 109.0805 129.0366 121.8829 115.173 126.1512 118.6758 116.4994 119.1644 124.3362 118.288 120.4244 121.2876 119.7507 120.3163 119.933 119.4434 119.6889 120.8677 120.5349 118.6632 120.8019 111.0558 111.047 110.5473 108.6759 107.6947 107.6909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 4 4 6 6 5 5 2 2 7 7 2 2 5 5 3 3 4 4 2 2 2 3 3 3 4 4 12 12 5 5 13 13 1 1 7 7 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 4 4 6 6 5 5 6 6 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 10 10 10 10 5 7 3 11 4 8 2 11 3 8 3 8 9 12 9 12 10 13 10 13 15 16 17 15 16 17 1 10 1 10 9 14 9 14 8 14 8 14 0.0053 -179.9928 -0.0081 -179.9531 -0.0036 179.9973 0.0081 179.9499 -0.0021 179.997 179.9962 -0.0047 179.9978 -0.0175 -0.0002 179.9845 -179.9963 0.0079 0.0046 -179.9912 -60.4849 60.5657 -179.9649 119.5747 -119.3747 0.0948 179.9351 0.0051 -0.0495 -179.9794 0.0002 -179.9869 179.996 0.009 -179.935 0.0518 -0.0052 179.9816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 102 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 17 17 17 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= 3321 NPrTT= 16343 LenC2= 3177 LenP2D= 11124. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 131 RedAO= T EigKep= 5.51D-04 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01044 0.01502 0.01825 0.01918 0.02009 0.02025 0.02050 0.02079 0.02152 0.02157 0.02179 0.02262 0.07330 0.07591 0.09185 0.14100 0.16000 0.16001 0.16030 0.16075 0.16137 0.17978 0.21328 0.22632 0.24643 0.24993 0.25093 0.25243 0.27166 0.30030 0.34256 0.34270 0.34441 0.35152 0.35239 0.35389 0.35710 0.40892 0.41230 0.44759 0.45438 0.46164 0.48010 0.50603 0.67549 RFO step: Lambda=-1.74909598D-06. 1 2 0.00088960 0.00000055 0.00000047 0.00000022 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 A28 A29 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 3.71077 3.42014 3.54604 2.66523 2.48027 2.70992 2.66205 2.67123 2.82986 2.66414 2.06426 2.66151 2.06628 2.67820 2.06548 2.08831 2.08832 2.08110 1.51644 1.96915 1.92578 2.23295 2.12445 2.01352 2.18176 2.08790 1.99987 2.08040 2.20291 2.04076 2.13151 2.11092 2.08523 2.08411 2.11384 2.06847 2.07198 2.14273 2.08530 2.10219 2.09570 1.94269 1.94263 1.90151 1.87616 1.90000 1.89995 0.00006 -3.14155 -0.00008 -3.14155 -0.00002 3.14155 0.00007 3.14153 -0.00004 3.14157 3.14157 -0.00001 -3.14157 0.00000 0.00001 3.14158 -3.14157 0.00002 0.00000 3.14159 -1.04548 1.04716 -3.14080 2.09625 -2.09429 0.00093 3.14159 0.00000 0.00001 -3.14158 0.00000 -3.14158 -3.14159 0.00002 -3.14159 -0.00001 0.00000 3.14158 0.00002 -0.00059 0.00003 0.00003 0.00031 0.00046 0.00012 0.00001 0.00001 0.00001 0.00008 -0.00002 0.00003 0.00029 0.00006 0.00005 0.00005 0.00006 0.00011 -0.00007 0.00011 0.00003 -0.00015 -0.00012 0.00009 0.00003 -0.00004 -0.00007 0.00010 0.00015 -0.00013 -0.00002 -0.00001 0.00004 -0.00003 0.00006 0.00006 -0.00012 0.00011 -0.00010 -0.00001 0.00001 0.00002 0.00005 0.00000 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00096 -0.00209 -0.00002 0.00007 0.00002 0.00008 0.00025 0.00011 -0.00012 -0.00011 0.00011 -0.00006 -0.00008 0.00004 0.00014 0.00002 0.00002 0.00010 0.00062 0.00046 0.00021 0.00014 -0.00036 -0.00042 0.00045 -0.00003 -0.00088 -0.00053 0.00140 0.00063 -0.00064 0.00001 0.00001 0.00023 -0.00024 0.00026 0.00037 -0.00062 0.00037 -0.00061 0.00024 0.00004 0.00003 0.00062 0.00022 -0.00048 -0.00047 0.00006 0.00003 -0.00008 -0.00006 -0.00001 -0.00005 0.00007 0.00005 -0.00004 -0.00001 -0.00002 0.00002 0.00003 0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00003 -0.00019 0.00013 -0.00003 -0.00018 0.00015 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00002 0.00004 0.00047 -0.00102 0.00032 -0.00017 0.00022 0.00094 0.00011 -0.00012 -0.00011 0.00004 0.00010 -0.00006 0.00012 0.00049 0.00002 0.00006 0.00007 0.00009 -0.00032 -0.00050 0.00046 -0.00001 -0.00045 -0.00019 -0.00004 0.00023 0.00053 -0.00018 -0.00035 0.00033 -0.00034 0.00001 -0.00008 0.00016 -0.00008 0.00014 0.00005 -0.00019 0.00017 -0.00013 -0.00003 -0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00022 -0.00012 0.00028 0.00016 0.00007 0.00015 -0.00026 -0.00012 0.00015 0.00008 0.00005 -0.00002 -0.00011 -0.00007 0.00000 0.00004 -0.00006 -0.00003 0.00002 0.00005 0.00000 0.00003 0.00003 -0.00014 -0.00011 -0.00011 0.00000 0.00002 -0.00004 -0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00049 -0.00310 0.00031 -0.00010 0.00024 0.00102 0.00035 -0.00001 -0.00023 -0.00008 0.00022 -0.00012 0.00004 0.00053 0.00016 0.00008 0.00009 0.00019 0.00031 -0.00004 0.00068 0.00013 -0.00081 -0.00061 0.00041 0.00020 -0.00034 -0.00071 0.00105 0.00096 -0.00098 0.00002 -0.00007 0.00039 -0.00032 0.00040 0.00042 -0.00082 0.00054 -0.00074 0.00020 0.00002 0.00005 0.00063 0.00024 -0.00050 -0.00049 -0.00016 -0.00009 0.00021 0.00010 0.00006 0.00010 -0.00019 -0.00007 0.00010 0.00007 0.00004 0.00000 -0.00008 -0.00004 0.00000 0.00004 -0.00004 -0.00003 0.00000 0.00002 -0.00020 0.00016 -0.00001 -0.00031 0.00004 -0.00013 0.00000 0.00001 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 3.71028 3.41703 3.54634 2.66513 2.48050 2.71093 2.66241 2.67123 2.82963 2.66406 2.06448 2.66139 2.06632 2.67873 2.06564 2.08839 2.08841 2.08128 1.51675 1.96912 1.92646 2.23308 2.12364 2.01291 2.18217 2.08810 1.99953 2.07970 2.20396 2.04172 2.13053 2.11094 2.08516 2.08450 2.11352 2.06887 2.07240 2.14192 2.08584 2.10145 2.09590 1.94271 1.94268 1.90214 1.87641 1.89951 1.89946 -0.00010 3.14155 0.00013 -3.14145 0.00004 -3.14154 -0.00012 3.14145 0.00006 -3.14155 -3.14158 -0.00001 3.14153 -0.00004 0.00000 -3.14157 3.14158 -0.00001 0.00000 -3.14158 -1.04567 1.04732 -3.14081 2.09594 -2.09425 0.00080 3.14159 0.00000 -0.00002 3.14158 0.00000 -3.14159 3.14159 -0.00001 3.14159 0.00000 -0.00001 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000590 0.000107 0.003029 0.000890 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.738296e-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 3 4 4 5 6 7 7 8 8 9 10 11 11 11 9 4 6 5 6 5 7 8 11 9 12 10 13 10 14 15 16 17 1.9637 1.8099 1.8765 1.4104 1.3125 1.434 1.4087 1.4136 1.4975 1.4098 1.0924 1.4084 1.0934 1.4172 1.093 1.1051 1.1051 1.1013 -DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 4 5 2 2 5 3 3 4 2 2 3 4 4 9 5 5 10 1 1 7 8 8 9 6 6 6 15 15 16 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 6 6 5 7 7 4 8 8 3 11 11 9 12 12 10 13 13 7 10 10 9 14 14 15 16 17 16 17 17 86.8858 112.8242 110.3393 127.9388 121.7218 115.3663 125.0059 119.6278 114.5844 119.1983 126.2173 116.9267 122.1265 120.9468 119.4751 119.4107 121.1142 118.5145 118.7158 122.7697 119.4789 120.4466 120.0745 111.3079 111.3045 108.9485 107.4961 108.8622 108.859 -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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 6 6 4 4 6 6 5 5 2 2 7 7 2 2 5 5 3 3 4 4 2 2 2 3 3 3 4 4 12 12 5 5 13 13 1 1 7 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 4 4 6 6 5 5 6 6 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 10 10 10 5 7 3 11 4 8 2 11 3 8 3 8 9 12 9 12 10 13 10 13 15 16 17 15 16 17 1 10 1 10 9 14 9 14 8 14 8 0.0034 180.0026 -0.0044 -179.9974 -0.0011 -180.0023 0.0039 179.9964 -0.0023 -180.0011 -180.0015 -0.0004 180.0013 0.0002 0.0005 -180.0007 180.0013 0.0011 0.0001 -180.0002 -59.9013 59.9979 -179.9548 120.1065 -119.9942 0.0531 179.9996 -0.0002 0.0008 180.0009 0.0001 -179.9993 180.0004 0.0009 180.0001 -0.0005 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.0612999999999 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0.34265 0.53310 -0.78411 -0.22473 -0.00211 1.66833 -1.56790 0.13554 0.56904 0.58493 -0.02214 -0.05120 0.00026 -0.07426 0.09808 -0.11369 -0.14186 -0.07020 -0.01774 0.02346 0.01013 -0.13211 0.01617 -0.02197 0.00086 -0.02046 -0.01481 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21258 0.79365 0.97828 1.33790 1.35888 0.19084 0.49256 0.54649 0.00975 0.02623 0.01931 0.74102 1.22737 0.97745 1.00670 1.08750 0.83585 1.79199 1.80034 1.80666 0.21092 0.20915 0.20895 0.63001 0.74210 0.81347 0.25415 0.47572 0.82148 1.15976 0.83027 0.89029 0.73711 0.95446 1.10376 0.87631 -0.01479 0.18493 0.27277 1.17426 0.81385 0.74605 0.64098 0.91521 0.90456 0.84314 0.03582 0.02805 0.28823 1.17430 0.81393 0.76911 0.29151 0.88219 0.91712 0.82673 -0.02290 -0.15940 0.20116 1.17441 0.81398 0.78200 0.45504 0.95000 0.85095 0.79970 -0.03027 0.10419 0.27347 1.17431 0.81404 0.74886 0.52792 0.89315 0.95307 0.79358 -0.06145 0.17278 0.19862 1.17436 0.81406 0.75528 0.53886 0.91272 0.95203 0.75781 0.00267 0.19167 0.22748 1.17442 0.81401 0.74630 0.66001 0.80235 0.94089 0.83312 -0.05372 0.05771 0.27778 1.17435 0.81408 0.75523 0.49696 0.94080 0.91778 0.77862 0.05777 -0.00619 0.22599 1.17412 0.81432 0.72565 0.69391 0.86439 0.96212 0.93842 0.12938 0.24712 0.18114 0.51450 0.22218 0.51490 0.21929 0.51524 0.22969 0.50924 0.24686 0.50923 0.24681 0.50694 0.22493 -1.6849 0.7133 -0.0016 1.8296 -75.0782 -77.4954 -82.7709 -5.2680 0.0013 0.0003 3.3700 0.9528 -4.3228 -5.2680 0.0013 0.0003 -116.5503 -57.7960 0.0229 -7.3217 -13.8049 -0.0182 -28.9047 -16.4821 0.0086 -0.0017 -2963.3562 -595.5402 -104.6414 -45.6133 0.0272 -35.1066 0.0203 0.1303 0.0043 -623.3764 -552.0403 -130.1499 -0.0150 0.0197 -12.0170 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.0612999999999 AuxInfo=1/0/N:11,10,8,7,6,9,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:17BrSN2C3C3C3C3C3C3C3CHHHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s1s7;s8s9;s6;s7;s8;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.808911 0.000000 6.170714 2.700580 0.000000 4.219006 1.809858 2.403852 0.000000 4.764912 2.671371 1.410377 1.434027 0.000000 6.709115 1.876483 1.312501 2.535305 2.268907 0.000000 2.913177 2.897419 3.719736 1.408698 2.482981 3.941320 0.000000 4.244727 4.023454 2.504927 2.461464 1.413557 3.613928 2.873688 0.000000 1.963655 4.146129 4.207282 2.402222 2.801377 4.799796 1.409800 2.440643 0.000000 2.922118 4.609632 3.764540 2.815564 2.437408 4.696444 2.481740 1.408411 1.417244 0.000000 8.198063 2.916393 2.507538 3.999131 3.717825 1.497498 5.391678 4.990049 6.296497 6.155233 0.000000 3.013947 3.142739 4.597702 2.194157 3.482521 4.576021 1.092359 3.965923 2.182810 3.468555 5.931058 0.000000 5.106153 4.837291 2.767017 3.450854 2.170654 4.043210 3.967036 1.093430 3.441214 2.184213 5.243677 5.059315 0.000000 3.010265 5.701858 4.671979 3.908340 3.432982 5.701411 3.461889 2.176791 2.180777 1.093006 7.128871 4.357387 2.527308 0.000000 8.611968 3.158000 3.229265 4.437146 4.327501 2.160184 5.773967 5.623510 6.762922 6.723728 1.105084 6.207426 5.927711 7.716458 0.000000 8.612012 3.158729 3.228659 4.437287 4.327127 2.160147 5.774187 5.622931 6.762861 6.723333 1.105091 6.207902 5.926874 7.715950 1.782340 0.000000 8.712373 3.854377 2.630648 4.628450 4.014549 2.127513 6.036515 5.098614 6.762665 6.394259 1.101269 6.703501 5.118578 7.275375 1.794686 1.794656 0.000000 2.3370694 0.2933283 0.2610488 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 129 129 129 129 129 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3321 NPrTT= 16343 LenC2= 3164 LenP2D= 11018. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 131 RedAO= T EigKep= 6.32D-04 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 129 129 129 129 129 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -773.830749228575 -773.775697814175 0.055051414401 -773.978595571092 -0.202897756918 -774.024160104453 -0.045564533360 -774.057617804729 -0.033457700276 -774.059277285570 -0.001659480841 -774.059566970850 -0.000289685280 -774.059595960119 -0.000028989269 -774.059597094379 -0.000001134260 -774.059597370683 -0.000000276304 -774.059597382669 -0.000000011986 -774.059597384770 -0.000000002101 -774.059597384921 -0.000000000151 -774.059597384968 -0.000000000046 -774.059597384978 -0.000000000010 -774.059597385 15 7.631726817806e+02 -3.050664880647e+03 8.953100085100e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=38602538. IVT= 71639 IEndB= 71639 NGot= 402653184 MDV= 365200565 LenX= 365200565 LenY= 365182963 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= 8646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.62879464e-01 2.80638891e-01 -6.38357072e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.023980325 0.007985458 0.000010666 -0.001095387 0.076324661 0.000022036 -0.005583026 -0.018052293 0.000005599 0.034998951 0.005146605 0.000019725 0.014120783 -0.028426212 0.000010441 -0.033734263 -0.036307673 -0.000057429 -0.003901678 0.009768664 0.000004394 -0.002529242 -0.003349488 0.000009704 -0.012839311 0.010869241 -0.000049400 -0.001536080 -0.023193956 -0.000000437 -0.009178519 -0.004206620 0.000028125 0.002586793 0.004568531 0.000003986 -0.002718450 -0.004373357 0.000001545 0.004321166 -0.001918064 0.000003330 -0.003863271 0.004813186 0.004344874 -0.003854664 0.004803256 -0.004363178 0.000825873 -0.004451939 0.000006019 0.076324661 0.015843618 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -774.076547983386 -774.076563334043 -0.000015350657 -774.076557159738 0.000006174305 -774.076567288862 -0.000010129124 -774.076567565183 -0.000000276322 -774.076567579096 -0.000000013912 -774.076567584640 -0.000000005544 -774.076567584943 -0.000000000303 -774.076567584967 -0.000000000024 -774.076567584972 -0.000000000005 -774.076567585 10 7.623221531327e+02 -3.019883573953e+03 8.804994962386e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=38602538. IVT= 71639 IEndB= 71639 NGot= 402653184 MDV= 365200565 LenX= 365200565 LenY= 365182963 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= 8646 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 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 -88.126094 -14.021810 -9.987982 -9.975067 -9.960988 -9.958570 -9.938352 -9.930594 -9.930001 -9.919535 -7.727362 -5.749138 -5.745169 -5.738547 -0.903783 -0.808774 -0.757389 -0.743201 -0.707077 -0.684712 -0.651489 -0.568551 -0.555302 -0.523114 -0.457459 -0.448325 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21444 0.78483 0.96299 1.33789 1.35751 0.20230 0.50926 0.55720 0.00897 0.02642 0.02050 0.74108 1.22728 0.97878 1.00644 1.08705 0.88039 1.79028 1.79722 1.80723 0.21174 0.21050 0.20958 0.59925 0.69005 0.81003 0.32422 0.53615 0.87399 1.15977 0.83029 0.88993 0.73761 0.94833 1.09999 0.87659 -0.00494 0.19441 0.28377 1.17440 0.81388 0.74218 0.67975 0.89143 0.87827 0.81864 0.05223 0.01389 0.28125 1.17437 0.81399 0.76854 0.31972 0.86212 0.90579 0.82527 -0.02977 -0.20202 0.20836 1.17464 0.81396 0.77904 0.50372 0.92230 0.80081 0.76969 -0.03463 0.10035 0.26059 1.17434 0.81406 0.75047 0.54000 0.88829 0.95037 0.79028 -0.04996 0.16192 0.20667 1.17438 0.81408 0.75512 0.54631 0.90912 0.94751 0.75731 0.01259 0.18152 0.23003 1.17454 0.81402 0.74921 0.66708 0.76867 0.92796 0.82233 -0.00412 0.03563 0.27250 1.17438 0.81412 0.75520 0.51450 0.93430 0.90627 0.77617 0.05189 0.01012 0.23085 1.17417 0.81434 0.72510 0.71545 0.85085 0.95755 0.93631 0.12891 0.23468 0.19132 0.51019 0.22215 0.51087 0.22384 0.51168 0.23309 0.50424 0.25039 0.50423 0.25037 0.50404 0.23415 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br S N C C C C C C C C H H H H H H 0.017700 0.218745 -0.015733 -0.345929 0.353634 -0.090474 -0.226435 -0.327970 -0.227809 -0.167797 -0.728689 0.267655 0.265289 0.255231 0.245370 0.245399 0.261813 0.00000 -8.19349214e-01 6.53860502e-02 -1.75477397e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0826 0.1662 -0.0004 2.0892 -74.1849 -77.4153 -83.6924 -4.4427 0.0017 -0.0003 4.2460 1.0156 -5.2616 -4.4427 0.0017 -0.0003 -134.6829 -64.4799 0.0161 -9.1216 -16.7374 -0.0022 -30.6694 -18.8369 0.0098 0.0022 -3065.5277 -633.9433 -106.7706 -43.4799 -0.1629 -25.7881 -0.0045 -0.2004 -0.0117 -648.1160 -577.2755 -138.5690 -0.0044 -0.0794 -9.1919 0 -774.0765676 9.0E-9 2.246E-4 3.1567792,0.7550598,-3.9118391,-3.3030486,0.0012751,-0.0002508 C01 [X(C8H6Br1N1S1)] -0.8193492 0.0653861 -0.0001755 @ 0.000022017 0.000001766 0.000000132 0.000522391 -0.000321638 0.000004548 0.000157810 -0.000184451 0.000005722 -0.000698165 0.000941410 -0.000003039 0.000071523 -0.000527106 0.000000582 -0.000226893 0.000173319 -0.000006007 0.000104650 -0.000296288 -0.000001637 0.000018002 -0.000034573 0.000000331 0.000248842 0.000341736 0.000000168 -0.000220902 -0.000131701 -0.000000731 0.000124754 0.000099426 -0.000000585 -0.000029696 0.000083488 0.000000512 0.000025991 -0.000035568 -0.000000175 0.000011892 -0.000077151 0.000000437 -0.000032853 0.000000512 0.000048365 -0.000034293 0.000001933 -0.000048405 -0.000065070 -0.000035115 -0.000000218 222.0612999999999 AuxInfo=1/0/N:11,10,8,7,6,9,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:17BrSN2C3C3C3C3C3C3C3CHHHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s1s7;s8s9;s6;s7;s8;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000138448 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C8H6BrNS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.0612999999999 0 1 AuxInfo=1/0/N:11,10,8,7,6,9,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:17BrSN2C3C3C3C3C3C3C3CHHHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s1s7;s8s9;s6;s7;s8;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8336.inp" -scrdir="/scratch/" chk=000138448-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 000138448 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 32 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 31.9720718 14.0030740 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 3 0 2 0 0 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 (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| 0.000893 0.000223 0.003767 0.001363 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.508906e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 602.9853855633 131 295 131 42 42 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.0612999999999 AuxInfo=1/0/N:11,10,8,7,6,9,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:17BrSN2C3C3C3C3C3C3C3CHHHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s1s7;s8s9;s6;s7;s8;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.808910 0.000000 6.170714 2.700579 0.000000 4.219005 1.809858 2.403852 0.000000 4.764912 2.671371 1.410377 1.434027 0.000000 6.709115 1.876482 1.312501 2.535305 2.268907 0.000000 2.913178 2.897419 3.719735 1.408698 2.482981 3.941320 0.000000 4.244727 4.023454 2.504927 2.461464 1.413557 3.613928 2.873688 0.000000 1.963655 4.146129 4.207282 2.402222 2.801377 4.799796 1.409800 2.440643 0.000000 2.922118 4.609632 3.764540 2.815564 2.437408 4.696444 2.481740 1.408411 1.417243 0.000000 8.198063 2.916393 2.507539 3.999132 3.717825 1.497499 5.391677 4.990049 6.296498 6.155233 0.000000 3.013947 3.142739 4.597701 2.194156 3.482522 4.576021 1.092360 3.965924 2.182811 3.468555 5.931058 0.000000 5.106153 4.837291 2.767016 3.450855 2.170654 4.043210 3.967036 1.093430 3.441214 2.184213 5.243677 5.059315 0.000000 3.010265 5.701858 4.671978 3.908340 3.432982 5.701410 3.461889 2.176791 2.180777 1.093007 7.128871 4.357387 2.527308 0.000000 8.611968 3.158000 3.229266 4.437146 4.327501 2.160185 5.773967 5.623510 6.762922 6.723728 1.105085 6.207426 5.927711 7.716458 0.000000 8.612012 3.158729 3.228660 4.437288 4.327127 2.160148 5.774187 5.622932 6.762862 6.723333 1.105092 6.207903 5.926874 7.715951 1.782341 0.000000 8.712373 3.854376 2.630648 4.628450 4.014549 2.127513 6.036514 5.098614 6.762665 6.394259 1.101268 6.703501 5.118578 7.275375 1.794686 1.794656 0.000000 C8H6BrNS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.0612999999999 AuxInfo=1/0/N:11,10,8,7,6,9,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:17BrSN2C3C3C3C3C3C3C3CHHHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s1s7;s8s9;s6;s7;s8;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 2.3370699 0.2933283 0.2610488 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= 3321 NPrTT= 16343 LenC2= 3164 LenP2D= 11018. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 131 RedAO= T EigKep= 6.32D-04 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 129 129 129 129 129 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -773.867247546925 -773.753062309153 0.114185237773 -773.984791127893 -0.231728818740 -774.040112610013 -0.055321482120 -774.073835972230 -0.033723362217 -774.076131712238 -0.002295740009 -774.076534280922 -0.000402568684 -774.076575935535 -0.000041654613 -774.076580209819 -0.000004274284 -774.076580784001 -0.000000574183 -774.076580827820 -0.000000043819 -774.076580839706 -0.000000011886 -774.076580841037 -0.000000001331 -774.076580841208 -0.000000000171 -774.076580841214 -0.000000000006 -774.076580841218 -0.000000000005 -774.076580841 16 7.623221122575e+02 -3.019883558512e+03 8.804994798500e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=38602750. IVT= 71851 IEndB= 71851 NGot= 939524096 MDV= 902071265 LenX= 902071265 LenY= 902053663 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= 8646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523791 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=38536252. 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= 8646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 6.92D-15 1.85D-09 XBig12= 4.70D+02 1.54D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.92D-15 1.85D-09 XBig12= 1.24D+02 2.10D+00. 51 vectors produced by pass 2 Test12= 6.92D-15 1.85D-09 XBig12= 1.21D+00 2.38D-01. 51 vectors produced by pass 3 Test12= 6.92D-15 1.85D-09 XBig12= 1.63D-03 7.03D-03. 45 vectors produced by pass 4 Test12= 6.92D-15 1.85D-09 XBig12= 4.39D-07 9.26D-05. 10 vectors produced by pass 5 Test12= 6.92D-15 1.85D-09 XBig12= 4.68D-11 8.68D-07. 2 vectors produced by pass 6 Test12= 6.92D-15 1.85D-09 XBig12= 5.67D-15 7.41D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 261 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.340 4.318 118.319 -0.024 0.002 48.835 385.894 13.491 284.773 -0.045 0.006 72.450 (Enter /mnt/data/applications/G09/g09/l716.exe) PT525.300S 2017-07-12T15:08:21.000+02:00 -88.12610 -14.02181 -9.98798 -9.97507 -9.96099 -9.95857 -9.93835 -9.93060 -9.93000 -9.91954 -7.72736 -5.74914 -5.74517 -5.73855 -0.90378 -0.80878 -0.75739 -0.74320 -0.70708 -0.68471 -0.65149 -0.56855 -0.55530 -0.52312 -0.45746 -0.44833 -0.43485 -0.41381 -0.41060 -0.38612 -0.37526 -0.37444 -0.35892 -0.33944 -0.32825 -0.32030 -0.28286 -0.27105 -0.26093 -0.24055 -0.22673 -0.21918 -0.08055 -0.05744 -0.05735 -0.02781 -0.02170 0.03312 0.04197 0.04991 0.05789 0.08915 0.09005 0.11255 0.13307 0.13588 0.14359 0.15756 0.16413 0.16731 0.19677 0.20537 0.22982 0.24358 0.24450 0.26850 0.27553 0.31570 0.31716 0.31936 0.31954 0.33552 0.34057 0.35311 0.36547 0.37006 0.37272 0.38346 0.40009 0.40318 0.41630 0.42184 0.42463 0.42792 0.46030 0.47930 0.49204 0.49695 0.52723 0.54046 0.57696 0.58455 0.59055 0.60702 0.62376 0.66667 0.68826 0.70392 0.73186 0.76928 0.83739 0.87972 0.89662 0.93947 0.93995 0.97755 0.98212 1.00921 1.04339 1.10239 1.11902 1.16832 1.23996 1.28485 1.39318 1.42643 5.08160 5.10885 5.20779 7.36691 7.60847 22.27080 22.43015 22.49987 22.55604 22.61051 22.62016 22.66630 22.75411 31.52151 191.73104 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br S N C C C C C C C C H H H H H H 0.017692 0.218724 -0.015784 -0.346009 0.353739 -0.090429 -0.226395 -0.327971 -0.227817 -0.167810 -0.728704 0.267651 0.265295 0.255237 0.245368 0.245397 0.261817 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br S N C C C C C C C C 0.017692 0.218724 -0.015784 -0.346009 0.353739 -0.090429 0.041256 -0.062676 -0.227817 0.087427 0.023878 0.00000 -8.16537963e-01 -9.50017480e-02 1.75394631e-04 2.13340111e+02 4.31789586e+00 1.18319337e+02 -2.43026995e-02 2.10219135e-03 4.88352291e+01 -8.4691 -0.0021 -0.0018 -0.0013 2.7313 4.1210 70.2810 76.7196 147.1250 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 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 70.2715 76.6384 147.1250 179.9452 191.1730 240.3393 280.8364 341.4516 391.0205 429.6011 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