Gaussian 09 GINC-KIMIK2025 CBGUSER 000211151 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 204.00299999999993 0 1 AuxInfo=1/0/N:8,9,6,11,10,5,4,7,1,3,2/CRV:1.3,2.3,3.3,4.2,5.2,6.3,7.3,8.3,10.1,11.1/rA:14BrN1N1C3C3C3C3C3C3C2C2HHH/rB:;;;;s4s5;s1s4;s5;s7s8;s2s4;s3s5;s6;s8;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32569.inp" -scrdir="/scratch/" chk=000211151.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 000211151 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 14 14 12 12 12 12 12 12 12 12 1 1 1 78.9183361 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 4 5 5 5 6 7 8 8 9 7 10 11 6 7 10 6 8 11 12 9 9 13 14 1.8984 1.1552 1.1556 1.4029 1.4076 1.433 1.4037 1.4058 1.4338 1.0939 1.3964 1.3973 1.0932 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 6 6 8 4 4 5 1 1 4 5 5 9 7 7 8 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 7 10 10 8 11 11 5 12 12 4 9 9 9 13 13 8 14 14 119.8135 120.0499 120.1367 120.6533 119.6392 119.7075 119.274 120.2054 120.5206 119.2758 120.0259 120.6984 119.9025 120.0721 120.0254 119.6583 120.4702 119.8715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 2 3 2 3 10 11 10 11 4 5 4 5 1 13 1 13 -1 -1 -2 -2 179.3814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.8929 179.9949 179.9925 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 7 7 10 10 6 6 10 10 8 8 11 11 6 6 11 11 1 1 4 4 5 5 13 13 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 5 12 5 12 1 9 1 9 4 12 4 12 9 13 9 13 8 14 8 14 7 14 7 14 0.0015 -179.9986 179.9999 -0.0003 179.998 -0.0024 -0.0003 179.9992 0.0004 -179.9994 179.9984 -0.0014 -0.0015 179.9973 -179.9995 -0.0007 -179.9991 0.0017 0.0013 -179.9979 0.0007 179.9998 -179.9982 0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 70 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 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= 2556 NPrTT= 13266 LenC2= 2451 LenP2D= 9115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 117 RedAO= T EigKep= 7.10D-04 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01643 0.01653 0.02014 0.02025 0.02031 0.02039 0.02045 0.02061 0.02074 0.02108 0.02130 0.06878 0.07752 0.12833 0.16000 0.16104 0.17316 0.21274 0.22478 0.24155 0.25187 0.25325 0.25815 0.34357 0.34387 0.34458 0.37963 0.40545 0.41482 0.41999 0.42665 0.44840 0.46414 0.46892 1.06406 1.30877 RFO step: Lambda=-1.39577302D-06. 1 2 3 0.00120879 0.00000228 0.00000000 0.00000234 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.67241 2.25834 2.25917 2.68357 2.69400 2.71715 2.67564 2.68863 2.71958 2.06661 2.66566 2.66062 2.06705 2.06537 2.07621 2.07867 2.12830 2.08828 2.09739 2.09752 2.10353 2.08049 2.09916 2.09902 2.07861 2.10556 2.09851 2.09011 2.09457 2.09429 2.09216 2.09674 3.16797 3.14126 3.14151 3.14162 0.00000 3.14159 3.14159 -0.00001 -3.14159 0.00000 0.00001 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 -0.00039 -0.00017 -0.00023 -0.00032 -0.00001 0.00020 0.00019 -0.00001 0.00019 0.00000 -0.00005 -0.00007 0.00002 0.00007 0.00005 0.00007 -0.00012 0.00008 -0.00008 0.00000 -0.00010 0.00000 0.00010 -0.00002 -0.00006 0.00008 -0.00006 0.00009 -0.00004 -0.00005 0.00007 -0.00002 0.00007 -0.00032 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00202 0.00001 -0.00002 -0.00107 0.00038 0.00054 0.00056 -0.00043 0.00035 -0.00002 -0.00027 0.00019 0.00002 0.00015 0.00053 0.00070 -0.00124 0.00026 -0.00031 0.00004 -0.00042 0.00025 0.00017 0.00019 0.00011 -0.00030 -0.00013 0.00064 -0.00052 0.00005 0.00044 -0.00050 0.00017 -0.00406 0.00010 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00017 -0.00018 0.00010 -0.00012 0.00008 -0.00001 0.00017 0.00015 0.00000 0.00010 -0.00014 0.00002 0.00004 -0.00012 -0.00017 0.00029 0.00010 0.00007 -0.00017 -0.00004 -0.00013 0.00017 -0.00007 -0.00015 0.00022 -0.00006 -0.00002 0.00008 -0.00009 0.00000 0.00009 0.00062 -0.00011 -0.00006 -0.00029 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -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 -0.00216 -0.00015 -0.00020 -0.00096 0.00025 0.00062 0.00055 -0.00026 0.00050 -0.00002 -0.00017 0.00005 0.00003 0.00018 0.00041 0.00054 -0.00095 0.00036 -0.00023 -0.00013 -0.00047 0.00012 0.00034 0.00013 -0.00004 -0.00008 -0.00019 0.00062 -0.00043 -0.00004 0.00044 -0.00041 0.00079 -0.00417 0.00003 -0.00023 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.67026 2.25819 2.25897 2.68260 2.69425 2.71776 2.67619 2.68836 2.72008 2.06659 2.66549 2.66067 2.06708 2.06556 2.07662 2.07921 2.12736 2.08865 2.09715 2.09738 2.10306 2.08062 2.09950 2.09914 2.07857 2.10548 2.09832 2.09073 2.09413 2.09425 2.09260 2.09634 3.16876 3.13709 3.14155 3.14138 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14158 -0.00001 0.00000 -3.14159 -3.14158 0.00001 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000391 0.000104 0.007122 0.001209 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.700637e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 4 5 5 5 6 7 8 8 9 7 10 11 6 7 10 6 8 11 12 9 9 13 14 1.9434 1.1951 1.1955 1.4201 1.4256 1.4379 1.4159 1.4228 1.4391 1.0936 1.4106 1.4079 1.0938 1.0929 -DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 6 6 7 6 6 8 4 4 5 1 1 4 5 5 9 7 7 8 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 7 10 10 8 11 11 5 12 12 4 9 9 9 13 13 8 14 14 118.958 119.0993 121.9427 119.6498 120.1713 120.1789 120.5233 119.2035 120.2732 120.265 119.0954 120.6396 120.2355 119.7546 120.0098 119.9938 119.8717 120.1345 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A19 A20 A21 2 3 2 10 11 10 4 5 4 1 13 1 -1 -1 -2 181.5112 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0 179.9809 179.9953 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 7 7 10 10 6 6 10 10 8 8 11 11 6 6 11 11 1 1 4 4 5 5 13 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 6 6 6 6 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 5 12 5 12 1 9 1 9 4 12 4 12 9 13 9 13 8 14 8 14 7 14 7 -0.0001 180.0 -180.0003 -0.0003 180.0001 0.0001 0.0004 -179.9996 0.0 180.0 179.9999 -0.0001 0.0 -180.0 -179.9999 0.0001 -180.0001 -0.0001 -0.0001 179.9999 0.0001 180.0 -180.0 -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 0 204.00299999999993 AuxInfo=1/0/N:8,9,6,11,10,5,4,7,1,3,2/CRV:1.3,2.3,3.3,4.2,5.2,6.3,7.3,8.3,10.1,11.1/rA:14BrN1N1C3C3C3C3C3C3C2C2HHH/rB:;;;;s4s5;s1s4;s5;s7s8;s2s4;s3s5;s6;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 3.672023 0.000000 7.276823 6.922013 0.000000 2.863357 2.588094 4.840894 0.000000 4.687453 4.847017 2.589377 2.421620 0.000000 4.178094 3.511789 3.503652 1.402854 1.403715 0.000000 1.898402 3.508174 5.378441 1.407616 2.789089 2.431649 0.000000 4.170785 5.394434 3.504815 2.806459 1.405790 2.441072 2.415244 0.000000 2.864793 4.846830 4.840517 2.436886 2.426330 2.818039 1.396437 1.397268 0.000000 3.083676 1.155174 5.940176 1.432957 3.735429 2.456547 2.461733 4.239382 3.744201 0.000000 6.121202 5.945616 1.155626 3.732704 1.433751 2.452885 4.222828 2.455523 3.734578 4.909429 0.000000 5.033131 3.505404 3.495294 2.169952 2.174081 1.093893 3.425361 3.433745 3.911931 2.686992 2.685529 0.000000 5.027137 6.487617 3.487884 3.899632 2.170583 3.429707 3.407368 1.093183 2.162418 5.332564 2.680857 4.334547 0.000000 2.984579 5.667291 5.659278 3.429991 3.418015 3.912097 2.167130 2.161498 1.094059 4.626971 4.614766 5.005988 2.489183 0.000000 1.7296831 0.4547161 0.3600600 -9.97258 -9.96884 -9.96824 -9.96754 -9.96453 -0.88389 -0.87870 -0.85844 -0.80595 -0.75941 -0.73600 -0.63799 -0.62276 -0.57422 -0.49132 -0.48722 -0.47044 -0.44187 -0.41818 -0.38655 -0.38136 -0.37187 -0.34396 -0.33511 -0.32985 -0.32207 -0.32046 -0.31069 -0.28593 -0.28247 -0.25824 -0.11915 -0.10707 -0.06686 -0.03234 -0.02245 -0.02057 0.03310 0.03934 0.04413 0.04596 0.06012 0.08063 0.08374 0.11063 0.12988 0.13424 0.16482 0.20560 0.21690 0.22816 0.23219 0.23411 0.25878 0.26228 0.28176 0.28995 0.31276 0.32192 0.33298 0.33449 0.34332 0.35758 0.36378 0.36857 0.37199 0.37860 0.38778 0.40882 0.42375 0.43741 0.44017 0.45004 0.46357 0.47076 0.47096 0.54225 0.57523 0.58581 0.60657 0.61396 0.62928 0.63296 0.68081 0.71435 0.73160 0.77304 0.85953 0.87972 0.92136 0.92789 0.96186 0.97349 1.05189 1.07264 1.08710 1.12576 1.25512 1.30300 1.35327 1.38118 8.08038 22.21648 22.45374 22.51611 22.58910 22.59861 22.65070 22.66189 22.74257 31.46990 31.48597 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 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 -14.03711 -14.03624 -10.01002 -9.99390 -9.98854 -9.97258 -9.96884 -9.96824 -9.96754 -9.96453 -0.88389 -0.87870 -0.85844 -0.80595 -0.75941 -0.73600 -0.63799 -0.62276 -0.57422 -0.49132 -0.48722 -0.47044 -0.44187 -0.41818 -0.38655 -0.38136 -0.37187 -0.34396 -0.33511 -0.32985 -0.32207 -0.32046 -0.31069 -0.28593 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-0.17078 0.00002 0.00690 0.39142 -0.00001 0.03518 0.00023 0.27806 -0.11444 -0.00025 -0.66598 0.73968 -0.25665 -0.36370 -0.90399 0.28057 0.00030 0.36534 0.46496 0.51137 0.00000 -0.00007 1.55874 -0.07856 -0.90383 0.49545 0.00069 -2.17506 -0.00009 0.57427 0.00036 0.54916 0.93865 0.49052 -1.60109 -0.21663 0.64084 0.00025 -0.00022 0.43854 0.24707 0.00646 0.81336 -2.29819 -0.00012 0.21382 1.30033 -1.11463 0.00007 -1.93038 1.68857 0.50436 -0.42704 0.04083 0.31862 -1.90412 0.85746 0.24631 0.43941 0.24374 -0.07545 0.17203 3.04292 1.45606 -1.55195 0.01306 3.06565 -0.84955 -0.02105 0.03294 -0.13077 -0.09374 0.02747 0.03219 0.03195 0.11446 0.03113 -0.01523 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.21569 0.79742 0.96754 1.34097 1.35445 0.17976 0.46759 0.52262 0.00770 0.01821 0.01445 1.16039 0.82961 0.95026 0.75576 0.97745 0.93429 0.81996 0.16062 0.16918 0.20533 1.16038 0.82963 0.94952 0.74826 1.06613 0.84327 0.82567 0.14883 0.19341 0.20924 1.17426 0.81397 0.75720 0.34655 0.91381 0.90020 0.83624 -0.16481 -0.29498 0.18932 1.17427 0.81407 0.75716 0.36310 0.88538 0.93718 0.82532 -0.11011 -0.28635 0.21440 1.17437 0.81387 0.75459 0.60989 0.90638 0.96315 0.74650 0.10860 0.22448 0.20694 1.17446 0.81384 0.74416 0.73392 0.82554 0.92776 0.80462 -0.00481 0.12215 0.27371 1.17439 0.81400 0.75887 0.55726 0.94564 0.92608 0.74128 0.15151 0.08475 0.21419 1.17436 0.81406 0.75726 0.50173 0.90966 0.95545 0.76498 -0.08349 0.15623 0.20828 1.17450 0.81359 0.78029 0.29355 0.89730 0.87291 0.81064 0.18736 0.21920 0.20343 1.17451 0.81361 0.78294 0.29611 0.94779 0.82272 0.80789 0.16251 0.25131 0.20054 0.50881 0.19948 0.51125 0.21467 0.50975 0.22299 0.0564 3.7215 -0.0005 3.7219 -94.9384 -68.1695 -72.2432 -2.2976 0.0016 -0.0002 -16.4881 10.2809 6.2072 -2.2976 0.0016 -0.0002 18.5708 -20.8976 0.0128 47.0809 39.2435 -0.0013 26.9741 -18.6837 -0.0011 -0.0045 -2665.7178 -802.5004 -81.8301 103.4038 0.0250 80.8418 0.0515 -0.0025 0.0574 -569.8914 -390.5088 -158.3610 0.0253 0.0094 42.2637 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.00299999999993 AuxInfo=1/0/N:8,9,6,11,10,5,4,7,1,3,2/CRV:1.3,2.3,3.3,4.2,5.2,6.3,7.3,8.3,10.1,11.1/rA:14BrN1N1C3C3C3C3C3C3C2C2HHH/rB:;;;;s4s5;s1s4;s5;s7s8;s2s4;s3s5;s6;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 3.862334 0.000000 7.407391 6.978907 0.000000 2.932848 2.632688 4.923252 0.000000 4.772821 4.899270 2.634641 2.462472 0.000000 4.254012 3.536324 3.563242 1.420083 1.415886 0.000000 1.943356 3.607042 5.464193 1.425604 2.829563 2.451399 0.000000 4.227532 5.472977 3.568377 2.840996 1.422760 2.453993 2.440860 0.000000 2.903870 4.947040 4.914453 2.464120 2.454374 2.832207 1.410608 1.407941 0.000000 3.198790 1.195063 6.000595 1.437852 3.766646 2.463752 2.503748 4.278653 3.789952 0.000000 6.211918 5.981149 1.195499 3.777621 1.439141 2.474685 4.268698 2.480724 3.769104 4.938086 0.000000 5.107259 3.483252 3.551360 2.174412 2.182176 1.093603 3.440763 3.448322 3.925797 2.670037 2.707133 0.000000 5.075757 6.566658 3.547688 3.934827 2.182985 3.443943 3.432305 1.093834 2.172391 5.372446 2.705148 4.351948 0.000000 2.995460 5.775563 5.734719 3.452262 3.445802 3.925152 2.172577 2.172992 1.092949 4.673001 4.651060 5.018735 2.503715 0.000000 1.6331852 0.4415447 0.3475750 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= 116 116 116 116 117 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2556 NPrTT= 13266 LenC2= 2447 LenP2D= 9066. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 117 RedAO= T EigKep= 7.70D-04 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 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= 116 116 116 117 117 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -428.806651721998 -428.780144875941 0.026506846056 -428.877624147737 -0.097479271796 -428.901915157196 -0.024291009459 -428.919612933985 -0.017697776789 -428.920212766288 -0.000599832302 -428.920331022222 -0.000118255934 -428.920340268036 -0.000009245815 -428.920343883887 -0.000003615850 -428.920344226489 -0.000000342603 -428.920344251620 -0.000000025130 -428.920344252884 -0.000000001264 -428.920344253075 -0.000000000191 -428.920344253091 -0.000000000016 -428.920344253090 0.000000000000 -428.920344253 15 4.184483925056e+02 -1.915312984712e+03 6.059804028826e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24840826. IVT= 61049 IEndB= 61049 NGot= 939524096 MDV= 915633892 LenX= 915633892 LenY= 915619762 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= 6903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.21893013e-02 1.46414949e+00 -1.77157631e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 7 7 6 6 6 6 6 6 6 6 1 1 1 -0.015857991 0.008375969 -0.000000987 -0.067281820 -0.058616744 0.000012370 0.084263571 -0.028658023 -0.000000623 -0.006839667 -0.010672719 -0.000005076 0.011390211 -0.006184811 0.000007246 0.002708872 -0.007223165 0.000001165 0.000699653 0.002637455 0.000000860 0.004643347 0.008985324 -0.000000089 0.001106804 0.012435667 -0.000001196 0.064094851 0.052605968 -0.000007991 -0.078096975 0.026604832 -0.000004280 -0.000596871 0.000551984 0.000000288 0.000414053 -0.000076586 -0.000001085 -0.000648037 -0.000765152 -0.000000600 0.084263571 0.026967427 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -428.929093305833 -428.929144086571 -0.000050780738 -428.929143344076 0.000000742495 -428.929145172805 -0.000001828730 -428.929145481476 -0.000000308671 -428.929145592985 -0.000000111509 -428.929145595437 -0.000000002451 -428.929145595569 -0.000000000132 -428.929145595653 -0.000000000084 -428.929145595666 -0.000000000014 -428.929145595664 0.000000000002 -428.929145596 11 4.178617733717e+02 -1.901829106429e+03 5.995900661347e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24840294. IVT= 61049 IEndB= 61049 NGot= 939524096 MDV= 915633892 LenX= 915633892 LenY= 915619762 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= 6903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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-0.14055 -0.00148 -0.57689 0.79281 -0.27868 -0.36039 -1.04961 0.24637 0.18716 -0.00007 0.40355 0.32959 -0.00011 0.00000 1.43639 -0.51714 -0.90254 0.21619 0.00005 -2.06815 0.24233 -0.00013 -0.23130 0.00012 1.26897 0.32812 1.45276 -0.49977 0.58198 0.00001 -0.00002 -0.03756 0.44723 -0.00003 0.98303 -2.37746 0.00045 -0.57044 1.11970 -0.98897 -0.00062 -2.02103 -1.51515 0.62293 -0.54546 0.09567 0.48274 1.11726 -1.55532 0.71072 -0.13021 0.10204 -0.18382 0.15826 3.06809 1.34442 1.81551 -0.34811 3.00859 -0.81879 -0.02623 0.03414 -0.13182 -0.10302 -0.00003 0.03689 0.04451 0.11434 0.03138 -0.01092 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.21692 0.79271 0.96844 1.32773 1.35509 0.19560 0.46957 0.53020 0.00772 0.01801 0.01492 1.16049 0.82956 0.95772 0.77832 0.94396 0.93000 0.81469 0.17459 0.18103 0.21955 1.16048 0.82958 0.95705 0.77197 1.03832 0.83392 0.81938 0.15821 0.20641 0.22285 1.17429 0.81401 0.75608 0.37022 0.90574 0.89305 0.83271 -0.16796 -0.29013 0.19755 1.17430 0.81410 0.75643 0.37694 0.88002 0.92951 0.82182 -0.11956 -0.27191 0.21736 1.17440 0.81388 0.75525 0.61863 0.89656 0.96116 0.74177 0.10504 0.22198 0.21044 1.17453 0.81387 0.74468 0.74540 0.80843 0.91400 0.79605 0.01836 0.10781 0.26798 1.17442 0.81401 0.75948 0.56565 0.94093 0.91958 0.73666 0.14703 0.08213 0.21694 1.17438 0.81408 0.75820 0.50902 0.90191 0.95345 0.76237 -0.08851 0.15469 0.21379 1.17456 0.81366 0.78372 0.32187 0.87699 0.86607 0.79676 0.18566 0.20716 0.20879 1.17457 0.81368 0.78589 0.32557 0.93419 0.80913 0.79428 0.14755 0.25279 0.20805 0.50884 0.20041 0.51064 0.21676 0.50967 0.22277 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br N N C C C C C C C C H H H 0.103093 0.010104 0.001827 0.514425 0.420999 -0.499098 -0.391110 -0.356831 -0.153380 -0.235240 -0.245701 0.290749 0.272598 0.267565 0.00000 3.21050487e-02 1.51217494e+00 -2.36073060e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0816 3.8436 -0.0006 3.8444 -94.9510 -68.8151 -72.8017 -2.2863 0.0008 -0.0003 -16.0951 10.0409 6.0542 -2.2863 0.0008 -0.0003 18.0435 -19.4465 0.0098 47.9336 39.7735 -0.0041 27.4389 -19.2173 -0.0027 -0.0042 -2717.6289 -858.5681 -83.0830 115.7498 0.0125 86.6064 0.0484 0.0013 0.0551 -588.8319 -401.4218 -167.7291 0.0266 0.0092 46.3324 0 -428.9291456 4.892E-9 1.834E-4 -11.9663026,7.4651276,4.5011751,-1.6998315,0.0005988,-0.000226 C01 [X(C8H3Br1N2)] 0.032105 1.5121749 -0.0002361 @ 0.000366782 -0.000134185 -0.000000093 0.000147944 0.000084038 -0.000003005 -0.000167057 0.000221954 -0.000000769 0.000554902 -0.000003042 -0.000002817 -0.000160820 0.000423588 -0.000000270 -0.000322178 -0.000133119 -0.000000199 -0.000298169 0.000068902 -0.000000238 0.000043423 -0.000034217 -0.000000154 -0.000065037 -0.000056492 0.000000338 -0.000349990 -0.000161578 0.000005947 0.000303010 -0.000402841 0.000001436 -0.000037378 -0.000008165 -0.000000143 -0.000034563 0.000064962 -0.000000064 0.000019133 0.000070197 0.000000031 204.00299999999993 AuxInfo=1/0/N:8,9,6,11,10,5,4,7,1,3,2/CRV:1.3,2.3,3.3,4.2,5.2,6.3,7.3,8.3,10.1,11.1/rA:14BrN1N1C3C3C3C3C3C3C2C2HHH/rB:;;;;s4s5;s1s4;s5;s7s8;s2s4;s3s5;s6;s8;s9;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000211151 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C8H3BrN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.00299999999993 0 1 AuxInfo=1/0/N:8,9,6,11,10,5,4,7,1,3,2/CRV:1.3,2.3,3.3,4.2,5.2,6.3,7.3,8.3,10.1,11.1/rA:14BrN1N1C3C3C3C3C3C3C2C2HHH/rB:;;;;s4s5;s1s4;s5;s7s8;s2s4;s3s5;s6;s8;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25953.inp" -scrdir="/scratch/" chk=000211151-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 000211151 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 14 14 12 12 12 12 12 12 12 12 1 1 1 78.9183361 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000519 0.000186 0.008108 0.001634 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.894928e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 455.4481527649 117 271 117 36 36 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.00299999999993 AuxInfo=1/0/N:8,9,6,11,10,5,4,7,1,3,2/CRV:1.3,2.3,3.3,4.2,5.2,6.3,7.3,8.3,10.1,11.1/rA:14BrN1N1C3C3C3C3C3C3C2C2HHH/rB:;;;;s4s5;s1s4;s5;s7s8;s2s4;s3s5;s6;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 3.862333 0.000000 7.407391 6.978907 0.000000 2.932847 2.632688 4.923252 0.000000 4.772820 4.899269 2.634641 2.462472 0.000000 4.254012 3.536324 3.563242 1.420084 1.415886 0.000000 1.943356 3.607042 5.464193 1.425603 2.829562 2.451399 0.000000 4.227532 5.472976 3.568377 2.840996 1.422761 2.453994 2.440859 0.000000 2.903870 4.947039 4.914454 2.464120 2.454374 2.832207 1.410608 1.407941 0.000000 3.198790 1.195063 6.000595 1.437852 3.766645 2.463752 2.503748 4.278652 3.789952 0.000000 6.211918 5.981149 1.195499 3.777622 1.439142 2.474685 4.268697 2.480724 3.769104 4.938086 0.000000 5.107258 3.483252 3.551360 2.174413 2.182175 1.093603 3.440763 3.448322 3.925797 2.670036 2.707133 0.000000 5.075757 6.566657 3.547688 3.934826 2.182985 3.443943 3.432305 1.093834 2.172391 5.372446 2.705148 4.351948 0.000000 2.995460 5.775562 5.734719 3.452261 3.445802 3.925152 2.172577 2.172991 1.092949 4.673000 4.651059 5.018735 2.503716 0.000000 C8H3BrN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.00299999999993 AuxInfo=1/0/N:8,9,6,11,10,5,4,7,1,3,2/CRV:1.3,2.3,3.3,4.2,5.2,6.3,7.3,8.3,10.1,11.1/rA:14BrN1N1C3C3C3C3C3C3C2C2HHH/rB:;;;;s4s5;s1s4;s5;s7s8;s2s4;s3s5;s6;s8;s9;/rC:;;;;;;;;;;;;;; 1.6331856 0.4415447 0.3475751 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= 2556 NPrTT= 13266 LenC2= 2447 LenP2D= 9066. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 117 RedAO= T EigKep= 7.70D-04 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 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= 117 117 117 117 117 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -428.825615961096 -428.779889723845 0.045726237251 -428.884888622945 -0.104998899100 -428.908813521284 -0.023924898339 -428.928115158614 -0.019301637330 -428.928982078354 -0.000866919739 -428.929119362377 -0.000137284023 -428.929137408141 -0.000018045764 -428.929142138749 -0.000004730608 -428.929142765148 -0.000000626399 -428.929142797060 -0.000000031912 -428.929142798857 -0.000000001797 -428.929142799143 -0.000000000286 -428.929142799158 -0.000000000015 -428.929142799168 -0.000000000010 -428.929142799 15 4.178617588003e+02 -1.901829191433e+03 5.995901370686e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24840482. IVT= 61237 IEndB= 61237 NGot= 939524096 MDV= 915633704 LenX= 915633704 LenY= 915619574 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= 6903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523835 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24828118. 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= 6903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 43 vectors produced by pass 0 Test12= 6.48D-15 2.22D-09 XBig12= 4.88D+02 1.18D+01. AX will form 43 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 6.48D-15 2.22D-09 XBig12= 2.01D+02 3.16D+00. 42 vectors produced by pass 2 Test12= 6.48D-15 2.22D-09 XBig12= 1.89D+00 3.56D-01. 42 vectors produced by pass 3 Test12= 6.48D-15 2.22D-09 XBig12= 4.30D-03 1.18D-02. 40 vectors produced by pass 4 Test12= 6.48D-15 2.22D-09 XBig12= 1.43D-06 1.60D-04. 13 vectors produced by pass 5 Test12= 6.48D-15 2.22D-09 XBig12= 2.37D-10 2.04D-06. 2 vectors produced by pass 6 Test12= 6.48D-15 2.22D-09 XBig12= 4.55D-14 2.25D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 224 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.267 9.374 114.765 -0.001 0.011 40.316 385.438 29.480 246.436 -0.001 0.027 57.164 (Enter /mnt/data/applications/G09/g09/l716.exe) PT394.600S 2017-11-20T04:03:18.000+01:00 -14.04506 -14.04457 -10.01680 -9.99987 -9.99387 -9.97697 -9.97682 -9.97591 -9.97288 -9.96881 -0.87211 -0.86464 -0.84832 -0.79857 -0.75710 -0.73502 -0.63661 -0.62329 -0.57449 -0.48943 -0.48759 -0.47116 -0.44167 -0.41317 -0.38672 -0.38032 -0.36605 -0.33863 -0.33115 -0.32689 -0.32455 -0.32145 -0.30665 -0.28673 -0.28057 -0.25888 -0.12570 -0.11205 -0.08087 -0.04757 -0.03524 -0.03360 0.03147 0.03247 0.03949 0.04200 0.05690 0.07432 0.07461 0.10963 0.12515 0.13076 0.15670 0.20150 0.21219 0.22618 0.22748 0.23118 0.25237 0.26282 0.28161 0.28810 0.30454 0.31905 0.32954 0.33450 0.33708 0.35540 0.35594 0.36620 0.36873 0.37367 0.38317 0.40352 0.41332 0.43300 0.44035 0.44939 0.45639 0.46299 0.46838 0.52639 0.55505 0.57708 0.59714 0.60352 0.61903 0.62300 0.68115 0.70661 0.71893 0.76905 0.82155 0.82906 0.91376 0.91848 0.94376 0.96647 1.03404 1.05570 1.07978 1.12379 1.24964 1.29643 1.33935 1.37633 7.80571 22.20960 22.44517 22.50702 22.57708 22.58230 22.63458 22.64845 22.72170 31.45115 31.46518 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br N N C C C C C C C C H H H 0.103082 0.010084 0.001845 0.514408 0.421050 -0.499096 -0.391193 -0.356890 -0.153229 -0.235187 -0.245730 0.290736 0.272594 0.267526 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br N N C C C C C C C C 0.103082 0.010084 0.001845 0.514408 0.421050 -0.208360 -0.391193 -0.084296 0.114296 -0.235187 -0.245730 0.00000 3.62651633e-01 -1.46836518e+00 -2.36315530e-04 1.86266630e+02 9.37389938e+00 1.14764547e+02 -1.31632702e-03 1.06816607e-02 4.03157731e+01 -5.0438 -2.7158 -1.3233 0.0003 0.0004 0.0007 72.9968 112.2108 127.4137 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 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 72.9959 112.2107 127.4132 129.3721 227.2732 250.9615 264.7917 379.9676 429.0697 462.6747 498.7881 508.8157 539.9393 607.3268 643.3804 692.3368 736.8084 845.5922 901.8375 933.5840 979.4714 1015.1748 1144.8940 1160.1032 1228.9201 1274.4257 1358.1947 1379.4296 1454.5461 1554.7817 1593.7273 2186.3894 2190.6832 3164.3771 3172.6335 3183.7480 9.3422 14.5297 13.4793 6.0598 8.9358 8.4670 14.8839 4.5012 5.4383 11.0550 9.5722 5.0715 8.2869 7.2177 5.2585 7.5083 3.6246 1.3771 5.3634 1.5581 1.3762 7.6209 1.7504 1.7081 2.6251 1.5763 10.3981 3.2293 2.6985 7.1817 6.0704 12.6294 12.6283 1.0896 1.0940 1.0980 0.0293 0.1078 0.1289 0.0598 0.2719 0.3142 0.6149 0.3829 0.5899 1.3943 1.4031 0.7736 1.4234 1.5685 1.2825 2.1204 1.1594 0.5801 2.5701 0.8001 0.7779 4.6274 1.3518 1.3544 2.3358 1.5084 11.3013 3.6204 3.3637 10.2286 9.0843 35.5703 35.7070 6.4282 6.4880 6.5572 2.5910 4.5787 1.9079 2.7994 1.0567 0.2808 2.5296 0.1494 5.2149 0.0938 1.5889 9.7785 10.7056 3.5952 6.2932 3.3684 0.0773 36.9211 4.3753 29.8169 0.1923 63.9879 3.0593 2.1023 1.8139 2.0937 0.4151 12.7598 71.9509 1.3697 22.8891 22.0322 5.2217 0.2377 0.0657 0.7980 35 7 7 6 6 6 6 6 6 6 6 1 1 1 0.00 0.00 0.14 0.00 0.00 -0.11 0.00 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0.00 0.00 0.19 0.00 0.00 -0.28 0.00 0.00 -0.14 0.00 0.00 -0.40 0.00 0.00 0.36 -0.13 -0.06 0.00 0.21 0.06 0.00 0.15 0.16 0.00 -0.07 0.20 0.00 0.11 -0.20 0.00 -0.08 -0.05 0.00 0.01 0.23 0.00 0.22 -0.13 0.00 0.21 0.12 0.00 -0.10 0.24 0.00 0.12 -0.23 0.00 -0.29 -0.15 0.00 0.33 -0.21 0.00 0.41 0.21 0.00 0.25 -0.08 0.00 0.18 -0.13 0.00 -0.32 0.13 0.00 -0.24 0.13 0.00 -0.27 -0.07 0.00 -0.30 -0.04 0.00 0.01 0.20 0.00 -0.05 0.03 0.00 0.00 0.20 0.00 -0.31 0.17 0.00 -0.33 -0.12 0.00 -0.35 -0.06 0.00 0.13 -0.09 0.00 0.02 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.16 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.23 0.00 0.00 0.06 0.00 0.00 -0.22 0.00 0.00 0.22 0.00 0.00 -0.34 0.00 0.00 -0.01 0.00 0.00 0.49 0.00 0.00 -0.50 0.00 0.00 0.43 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 -0.14 0.00 0.00 0.04 0.00 0.00 0.11 0.00 0.00 -0.24 0.00 0.00 0.36 0.00 0.00 -0.17 0.00 0.00 -0.04 0.00 0.00 -0.08 0.00 0.00 0.36 0.00 0.00 -0.57 0.00 0.00 -0.43 0.00 0.00 -0.30 -0.01 0.02 0.00 0.16 0.41 0.00 -0.28 0.05 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