Gaussian 09 GINC-KIMIK2031 CBGUSER 000246684 EM64L-G09RevD.01 29-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 211.4425999999999 0 1 AuxInfo=1/0/N:7,8,5,6,3,4,9,10,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18BrClC3C3C3C3CCC3C3HHHHHHHH/rB:;;s3;s3;s4;s3;s4;s1s5;s2s6s9;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8359.inp" -scrdir="/scratch/" chk=000246684.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 000246684 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 35 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 34.9688527 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 3 3 0 0 0 0 0 0 0 0 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 (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 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 4 5 7 6 8 9 11 10 12 13 14 15 16 17 18 10 1.9055 1.7195 1.4165 1.4005 1.4933 1.3996 1.4929 1.3995 1.0926 1.3999 1.0914 1.0985 1.1001 1.1001 1.1002 1.0985 1.1003 1.3956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 6 3 3 9 4 4 10 3 3 3 13 13 14 4 4 4 16 16 17 1 1 5 2 2 6 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 5 7 7 6 8 8 9 11 11 10 12 12 13 14 15 14 15 15 16 17 18 17 18 18 5 10 10 6 9 9 119.5627 120.8429 119.5944 119.4362 120.9029 119.6609 120.6608 119.5842 119.755 120.341 120.1958 119.4632 112.7909 111.3295 111.3277 106.8852 106.8868 107.3121 111.3261 112.829 111.3145 106.9046 107.2463 106.9088 118.2065 122.198 119.5954 117.7014 121.8947 120.4039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 7 4 4 7 7 4 4 4 5 5 5 3 3 8 8 3 3 3 6 6 6 3 3 11 11 4 4 12 12 1 1 5 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 4 4 4 4 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 6 8 6 8 9 11 9 11 13 14 15 13 14 15 10 12 10 12 16 17 18 16 17 18 1 10 1 10 2 9 2 9 2 6 2 6 0.0001 179.997 179.9989 -0.0042 0.0017 179.9912 -179.9971 -0.0076 -179.9876 -59.8362 59.8601 0.0111 120.1626 -120.1411 -0.0013 -179.9924 -179.9982 0.0107 59.6673 179.8679 -59.9344 -120.3358 -0.1352 120.0625 179.9876 -0.0023 -0.0018 -179.9917 -179.9869 0.0007 0.0043 179.9919 -0.0013 -179.9884 179.9881 0.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3160 NPrTT= 15269 LenC2= 3030 LenP2D= 10697. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 4.61D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00854 0.00859 0.01509 0.01552 0.01962 0.02089 0.02091 0.02092 0.02115 0.02115 0.02128 0.07179 0.07180 0.07233 0.07249 0.13997 0.16000 0.16000 0.16000 0.16000 0.16002 0.16037 0.16056 0.17020 0.18838 0.23899 0.24433 0.25000 0.25001 0.25034 0.25658 0.27765 0.33110 0.33606 0.33654 0.33660 0.33673 0.33686 0.33852 0.34072 0.34570 0.34888 0.41289 0.41632 0.44533 0.45517 0.46035 0.51162 RFO step: Lambda=-1.77279768D-06. 1 2 0.00044380 0.00000037 0.00000030 0.00000021 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 A30 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 3.69185 3.42694 2.70076 2.67346 2.86721 2.67111 2.86678 2.66840 2.06817 2.66612 2.06873 2.08353 2.09172 2.09172 2.09174 2.08357 2.09178 2.66202 2.07826 2.11201 2.09292 2.07745 2.11240 2.09334 2.11905 2.08918 2.07495 2.11715 2.09456 2.07148 1.94348 1.94501 1.94500 1.88233 1.88234 1.86206 1.94540 1.94358 1.94531 1.88211 1.86169 1.88207 2.07054 2.12923 2.08341 2.06343 2.12870 2.09106 0.00000 3.14149 -3.14157 -0.00008 -0.00001 3.14158 3.14157 -0.00003 3.14140 -1.03916 1.03877 -0.00017 2.10245 -2.10281 0.00001 -3.14157 -3.14148 0.00013 1.03771 3.14040 -1.04021 -2.10399 -0.00130 2.10127 3.14158 0.00000 0.00000 -3.14159 -3.14159 -0.00002 -0.00001 3.14156 0.00000 -3.14157 3.14158 0.00001 -0.00028 0.00019 -0.00007 -0.00003 0.00001 0.00022 -0.00003 0.00036 0.00001 0.00001 -0.00013 0.00000 -0.00003 -0.00003 -0.00003 0.00001 -0.00004 -0.00001 0.00008 0.00000 -0.00008 -0.00001 0.00002 -0.00001 0.00009 -0.00013 0.00004 -0.00017 0.00004 0.00013 0.00010 0.00003 0.00003 -0.00009 -0.00009 0.00000 0.00003 0.00010 0.00003 -0.00008 0.00000 -0.00008 0.00006 0.00027 -0.00033 -0.00022 -0.00013 0.00034 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 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 -0.00033 0.00208 -0.00024 0.00003 0.00020 0.00007 0.00019 -0.00006 -0.00007 -0.00044 -0.00011 -0.00018 -0.00010 -0.00010 -0.00009 -0.00018 -0.00010 -0.00045 0.00020 -0.00013 -0.00008 0.00008 -0.00007 -0.00002 -0.00014 0.00018 -0.00004 -0.00066 0.00029 0.00037 -0.00018 -0.00019 -0.00018 0.00026 0.00026 0.00007 -0.00018 -0.00021 -0.00018 0.00025 0.00010 0.00025 0.00017 0.00027 -0.00044 -0.00064 -0.00030 0.00094 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00006 -0.00010 -0.00003 0.00005 -0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00006 0.00012 0.00002 0.00007 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00148 -0.00010 0.00004 -0.00011 -0.00009 0.00044 -0.00021 0.00080 0.00010 0.00021 -0.00030 0.00016 -0.00003 -0.00003 -0.00003 0.00018 -0.00003 0.00020 0.00022 0.00015 -0.00037 -0.00007 0.00019 -0.00012 0.00042 -0.00076 0.00034 -0.00050 0.00001 0.00048 0.00057 0.00029 0.00030 -0.00071 -0.00071 0.00019 0.00024 0.00062 0.00026 -0.00066 0.00011 -0.00065 0.00017 0.00093 -0.00110 -0.00059 -0.00045 0.00103 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00035 0.00029 -0.00003 -0.00035 0.00029 -0.00001 -0.00002 -0.00001 -0.00003 0.00043 0.00017 -0.00005 0.00044 0.00018 -0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00182 0.00198 -0.00021 -0.00008 0.00011 0.00051 -0.00002 0.00074 0.00003 -0.00022 -0.00041 -0.00002 -0.00012 -0.00012 -0.00012 0.00000 -0.00013 -0.00024 0.00042 0.00002 -0.00044 0.00001 0.00012 -0.00013 0.00028 -0.00059 0.00030 -0.00115 0.00030 0.00085 0.00039 0.00010 0.00011 -0.00045 -0.00045 0.00026 0.00006 0.00041 0.00008 -0.00040 0.00021 -0.00039 0.00034 0.00120 -0.00154 -0.00123 -0.00075 0.00198 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00005 -0.00029 0.00019 -0.00005 -0.00029 0.00018 -0.00001 -0.00001 -0.00003 -0.00003 0.00043 0.00024 0.00007 0.00046 0.00026 0.00009 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 3.69004 3.42892 2.70055 2.67337 2.86732 2.67162 2.86676 2.66913 2.06820 2.66589 2.06832 2.08351 2.09160 2.09159 2.09162 2.08357 2.09165 2.66178 2.07868 2.11202 2.09248 2.07746 2.11252 2.09321 2.11934 2.08859 2.07526 2.11599 2.09485 2.07234 1.94386 1.94511 1.94511 1.88188 1.88189 1.86232 1.94546 1.94399 1.94539 1.88170 1.86190 1.88167 2.07088 2.13043 2.08187 2.06220 2.12795 2.09303 0.00000 3.14151 -3.14158 -0.00007 0.00000 3.14159 3.14158 -0.00002 3.14135 -1.03945 1.03895 -0.00023 2.10216 -2.10263 0.00001 -3.14158 -3.14150 0.00009 1.03815 3.14064 -1.04014 -2.10353 -0.00104 2.10136 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 -0.00001 3.14158 0.00000 -3.14159 -3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000356 0.000099 0.001670 0.000444 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.006401e-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 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 4 5 7 6 8 9 11 10 12 13 14 15 16 17 18 10 1.9536 1.8135 1.4292 1.4147 1.5173 1.4135 1.517 1.4121 1.0944 1.4108 1.0947 1.1026 1.1069 1.1069 1.1069 1.1026 1.1069 1.4087 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-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 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 4 4 5 3 3 6 3 3 9 4 4 10 3 3 3 13 13 14 4 4 4 16 16 17 1 1 5 2 2 6 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 5 7 7 6 8 8 9 11 11 10 12 12 13 14 15 14 15 15 16 17 18 17 18 18 5 10 10 6 9 9 119.0753 121.009 119.9156 119.0289 121.0316 119.9395 121.4128 119.7011 118.886 121.3037 120.0092 118.6871 111.3531 111.441 111.4402 107.8493 107.8501 106.688 111.463 111.3592 111.4581 107.8369 106.6669 107.8346 118.6333 121.9961 119.3705 118.2259 121.9654 119.8087 -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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003 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 5 5 7 7 4 4 7 7 4 4 4 5 5 5 3 3 8 8 3 3 3 6 6 6 3 3 11 11 4 4 12 12 1 1 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 4 4 4 4 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 6 8 6 8 9 11 9 11 13 14 15 13 14 15 10 12 10 12 16 17 18 16 17 18 1 10 1 10 2 9 2 9 2 6 2 -0.0001 179.9939 -179.9988 -0.0048 -0.0003 179.9993 179.9984 -0.0019 179.9889 -59.5395 59.5169 -0.0099 120.4618 -120.4819 0.0008 -179.9987 -179.9933 0.0073 59.4565 179.9315 -59.5998 -120.5496 -0.0745 120.3941 -180.0005 0.0 -0.0001 180.0004 180.0002 -0.0011 -0.0003 179.9983 -0.0002 -179.9988 -180.0007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.4425999999999 AuxInfo=1/0/N:7,8,5,6,3,4,9,10,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18BrClC3C3C3C3CCC3C3HHHHHHHH/rB:;;s3;s3;s4;s3;s4;s1s5;s2s6s9;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 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4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21302 0.79010 1.05495 1.25500 1.35707 0.25605 0.42455 0.54558 0.01371 0.02176 0.02339 0.74382 1.22404 0.97447 1.00963 1.08973 0.92264 1.78970 1.79696 1.80225 0.22767 0.22728 0.22749 0.76531 0.85583 0.91584 0.64277 0.80135 0.95642 1.17436 0.81393 0.75794 0.37188 0.91172 0.91495 0.77309 -0.06829 -0.21769 0.20585 1.17436 0.81393 0.75777 0.37536 0.91381 0.91660 0.76832 -0.08891 -0.22461 0.20396 1.17436 0.81396 0.75411 0.52063 0.90588 0.94607 0.77984 0.03553 0.23277 0.22805 1.17434 0.81398 0.75150 0.51973 0.90427 0.94426 0.78554 0.05562 0.23435 0.23570 1.17415 0.81429 0.72358 0.72779 0.90323 0.92082 0.92746 0.17933 0.22286 0.22414 1.17415 0.81429 0.72367 0.72830 0.90047 0.92413 0.92744 0.17359 0.22806 0.22440 1.17441 0.81394 0.73839 0.67857 0.83131 0.89461 0.84811 0.01717 -0.06972 0.27024 1.17433 0.81392 0.74730 0.62690 0.85305 0.90192 0.85733 -0.01027 -0.10282 0.23940 0.51428 0.22789 0.51405 0.22026 0.51342 0.24873 0.51016 0.25914 0.51016 0.25914 0.50999 0.25944 0.51343 0.24915 0.50997 0.25933 -3.7927 -0.0218 -0.0004 3.7927 -74.6959 -70.8200 -77.7445 -0.4882 0.0017 -0.0008 -0.2757 3.6002 -3.3244 -0.4882 0.0017 -0.0008 -126.5109 11.4690 -0.0019 -42.3289 0.5407 0.0027 -40.1212 4.6075 0.0070 0.0016 -2064.5466 -933.2066 -103.8673 21.0795 -0.0818 35.5638 0.0298 -0.0698 0.0081 -500.0446 -366.2454 -190.7498 -0.0095 -0.0289 16.0335 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.4425999999999 AuxInfo=1/0/N:7,8,5,6,3,4,9,10,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18BrClC3C3C3C3CCC3C3HHHHHHHH/rB:;;s3;s3;s4;s3;s4;s1s5;s2s6s9;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.405959 0.000000 4.249666 4.653035 0.000000 4.798572 4.109582 1.429180 0.000000 2.907668 4.127839 1.414733 2.451358 0.000000 4.265270 2.774746 2.449702 1.413488 2.802578 0.000000 5.430490 6.170289 1.517264 2.564935 2.538623 3.850205 0.000000 6.315589 5.300557 2.565017 1.517032 3.851728 2.537660 2.992880 0.000000 1.953645 2.824508 2.465310 2.845560 1.412054 2.439427 3.847641 4.362420 0.000000 2.952548 1.813459 2.840382 2.461854 2.435044 1.410847 4.357467 3.844722 1.408681 0.000000 2.974720 4.988593 2.175674 3.445188 1.094428 3.896961 2.738057 4.736954 2.164423 3.421047 0.000000 5.113940 2.865816 3.446147 2.178113 3.897185 1.094724 4.739074 2.742743 3.422814 2.161412 4.991508 0.000000 5.307980 6.648515 2.176223 3.481321 2.631845 4.625875 1.102554 4.083981 4.042764 4.857024 2.365488 5.604102 0.000000 6.124813 6.656659 2.180623 2.889321 3.278653 4.217534 1.106891 2.958297 4.504464 4.878029 3.512859 4.992164 1.785771 0.000000 6.124950 6.656621 2.180611 2.889158 3.278760 4.217410 1.106890 2.957916 4.504526 4.877994 3.513062 4.992000 1.785779 1.775971 0.000000 6.801083 5.994990 2.889284 2.180703 4.219072 3.278403 2.957427 1.106903 4.883188 4.502002 4.989326 3.518361 4.021842 2.513876 3.077072 0.000000 6.791398 5.194279 3.481400 2.176112 4.627421 2.631517 4.084009 1.102576 4.862159 4.041146 5.602719 2.370970 5.166717 4.022350 4.022542 1.785658 0.000000 6.800890 5.993753 2.890158 2.180656 4.219562 3.277463 2.959360 1.106921 4.882998 4.501219 4.990145 3.516918 4.023610 3.079910 2.515403 1.775762 1.785646 0.000000 1.1892944 0.5202335 0.3635742 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= 123 123 124 124 124 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 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= 3160 NPrTT= 15269 LenC2= 3027 LenP2D= 10625. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 5.19D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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= 123 123 123 123 123 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -782.354667316323 -782.397268018529 -0.042600702206 -782.545832187185 -0.148564168656 -782.543444031859 0.002388155325 -782.566911191809 -0.023467159950 -782.569060466369 -0.002149274559 -782.569084733036 -0.000024266667 -782.569106147499 -0.000021414463 -782.569106479954 -0.000000332455 -782.569106633235 -0.000000153280 -782.569106633788 -0.000000000554 -782.569106634137 -0.000000000349 -782.569106634156 -0.000000000019 -782.569106634148 0.000000000008 -782.569106634 14 7.712592950230e+02 -2.920393263723e+03 8.246613254482e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=32078836. IVT= 66961 IEndB= 66961 NGot= 939524096 MDV= 908445386 LenX= 908445386 LenY= 908429320 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.49214696e+00 -8.55793411e-03 -1.69949250e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 17 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.016355049 -0.008837918 -0.000000112 0.038989838 0.025029951 0.000003418 0.000225750 -0.002219371 -0.000003484 0.000404883 0.002854846 0.000010674 -0.001003370 -0.005396026 0.000006470 -0.003038277 0.000657178 0.000006943 -0.008755595 -0.006430081 -0.000000817 -0.009290977 0.005664972 0.000002933 -0.004857354 -0.002748539 0.000001511 -0.020018705 -0.009203992 -0.000001159 0.000684554 -0.000950061 -0.000004721 0.000634964 0.001787601 -0.000002612 0.002630371 -0.002516026 -0.000001605 -0.003921522 0.001393568 0.002664149 -0.003923335 0.001395113 -0.002665108 -0.003797765 -0.001569195 0.002587804 0.002482052 0.002642934 -0.000002333 -0.003800561 -0.001554956 -0.002601950 0.038989838 0.007965028 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -782.575868591748 -782.575890450183 -0.000021858434 -782.575886500073 0.000003950109 -782.575894348290 -0.000007848216 -782.575894466806 -0.000000118517 -782.575894496961 -0.000000030154 -782.575894498259 -0.000000001298 -782.575894498316 -0.000000000057 -782.575894498379 -0.000000000063 -782.575894498379 0.000000000001 -782.575894498 10 7.707310280664e+02 -2.900480744612e+03 8.150268004760e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=32078836. IVT= 66961 IEndB= 66961 NGot= 939524096 MDV= 908445386 LenX= 908445386 LenY= 908429320 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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-0.04775 0.07561 0.00414 -0.05215 -0.13953 0.03189 -0.04237 0.04935 -0.28551 -0.57609 0.14423 0.70350 -0.13547 -0.04400 1.15944 -0.74785 -0.80033 0.18370 0.33956 1.15609 0.16037 0.21889 0.22531 -0.20429 0.86947 -0.35183 0.23864 -0.35825 -0.12744 -0.37117 0.04130 0.09244 -0.27022 0.11008 -0.07314 -0.07483 -0.19351 -0.36944 -0.16206 -0.24889 -0.09353 0.37823 -0.29286 -0.87484 -0.32813 0.16803 -0.05675 -0.27058 -0.41582 0.00085 -0.20406 -0.07986 -0.25790 -0.33482 0.01992 0.29412 -0.04378 -0.91460 -0.38660 -1.17238 0.33641 -1.22194 -0.16832 0.97452 0.10708 0.80400 -0.05735 1.57587 -0.68977 -0.65033 -0.08022 -0.58100 0.29701 -0.02071 -0.01394 0.01297 -0.03414 -0.03745 -0.05486 0.03105 -0.01197 -0.07303 -0.09007 -0.06744 -0.01663 -0.03293 -0.00869 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21456 0.78559 1.04295 1.25369 1.35812 0.26297 0.43441 0.55146 0.01373 0.02116 0.02370 0.74384 1.22401 0.97479 1.00993 1.09156 0.92507 1.78852 1.79641 1.80246 0.22821 0.22768 0.22773 0.74446 0.84425 0.91525 0.67474 0.82540 0.97223 1.17441 0.81395 0.75686 0.40324 0.90144 0.90761 0.76596 -0.06826 -0.20838 0.20854 1.17441 0.81396 0.75644 0.40576 0.90242 0.90859 0.76437 -0.08033 -0.21377 0.20786 1.17438 0.81399 0.75431 0.53115 0.89638 0.94387 0.77823 0.02024 0.23131 0.23404 1.17437 0.81401 0.75240 0.52864 0.89529 0.94396 0.78109 0.03992 0.23038 0.24040 1.17419 0.81431 0.72276 0.73545 0.89360 0.91532 0.92423 0.18002 0.21882 0.22444 1.17419 0.81431 0.72282 0.73626 0.89036 0.91892 0.92425 0.17466 0.22354 0.22466 1.17448 0.81397 0.73999 0.68675 0.81627 0.88234 0.83912 0.02749 -0.06847 0.26688 1.17446 0.81395 0.74300 0.67152 0.82094 0.87953 0.84640 -0.01008 -0.10741 0.23967 0.51278 0.23121 0.51188 0.22506 0.51149 0.25359 0.50729 0.26219 0.50729 0.26220 0.50723 0.26249 0.51149 0.25388 0.50721 0.26244 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Cl C C C C C C C C H H H H H H H H 0.037660 -0.016534 0.344616 0.360301 -0.377905 -0.400467 -0.803147 -0.803994 -0.178823 -0.071983 0.256014 0.263059 0.234918 0.230527 0.230510 0.230279 0.234623 0.230347 0.00000 -1.63087860e+00 -5.80365484e-02 -2.51383265e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1453 -0.1475 -0.0006 4.1479 -74.9261 -70.9539 -78.2127 -0.8239 0.0011 -0.0003 -0.2286 3.7437 -3.5151 -0.8239 0.0011 -0.0003 -135.8972 10.3496 -0.0050 -44.9290 -0.7786 -0.0022 -42.5548 4.2793 0.0008 0.0018 -2149.3174 -964.7885 -104.9211 13.4538 -0.0906 29.9268 0.0119 -0.0817 -0.0069 -520.8822 -382.9701 -196.9655 -0.0113 -0.0303 14.2962 0 -782.5758945 5.583E-9 2.252E-4 -0.1699301,2.7833142,-2.6133841,-0.6125322,0.0008308,-0.0002434 C01 [X(C8H8Br1Cl1)] -1.6308786 -0.0580365 -0.0002514 @ -0.000261929 0.000101440 -0.000000223 0.000140701 0.000136849 -0.000000159 0.000040242 0.000081622 -0.000001894 -0.000224169 -0.000265094 -0.000000581 -0.000325874 0.000002102 0.000000633 0.000324686 0.000608449 0.000002774 0.000069205 0.000121512 -0.000001040 0.000095078 -0.000146571 -0.000003392 0.001061068 -0.000020872 0.000000469 -0.000691570 -0.000438799 0.000000566 -0.000072301 -0.000005722 -0.000000341 -0.000046705 -0.000131314 -0.000000664 -0.000082961 -0.000025343 -0.000000310 0.000023251 -0.000076810 -0.000009914 0.000022591 -0.000077092 0.000010943 0.000012035 0.000060347 -0.000012279 -0.000093856 0.000016955 -0.000001124 0.000010506 0.000058341 0.000016536 211.4425999999999 AuxInfo=1/0/N:7,8,5,6,3,4,9,10,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18BrClC3C3C3C3CCC3C3HHHHHHHH/rB:;;s3;s3;s4;s3;s4;s1s5;s2s6s9;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000246684 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H8BrCl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.4425999999999 0 1 AuxInfo=1/0/N:7,8,5,6,3,4,9,10,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18BrClC3C3C3C3CCC3C3HHHHHHHH/rB:;;s3;s3;s4;s3;s4;s1s5;s2s6s9;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8703.inp" -scrdir="/scratch/" chk=000246684-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 000246684 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 35 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 34.9688527 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 3 3 0 0 0 0 0 0 0 0 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 (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| 0.001166 0.000235 0.003629 0.001150 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -3.030277e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 532.1470147102 125 279 125 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.4425999999999 AuxInfo=1/0/N:7,8,5,6,3,4,9,10,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18BrClC3C3C3C3CCC3C3HHHHHHHH/rB:;;s3;s3;s4;s3;s4;s1s5;s2s6s9;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.405960 0.000000 4.249666 4.653035 0.000000 4.798573 4.109582 1.429180 0.000000 2.907668 4.127840 1.414734 2.451358 0.000000 4.265271 2.774747 2.449702 1.413488 2.802579 0.000000 5.430491 6.170289 1.517264 2.564935 2.538623 3.850206 0.000000 6.315589 5.300557 2.565017 1.517032 3.851728 2.537659 2.992881 0.000000 1.953646 2.824508 2.465309 2.845560 1.412054 2.439427 3.847641 4.362419 0.000000 2.952549 1.813459 2.840382 2.461853 2.435045 1.410847 4.357467 3.844721 1.408681 0.000000 2.974720 4.988592 2.175673 3.445188 1.094427 3.896961 2.738057 4.736954 2.164423 3.421047 0.000000 5.113941 2.865816 3.446147 2.178113 3.897185 1.094724 4.739074 2.742743 3.422814 2.161412 4.991508 0.000000 5.307980 6.648515 2.176223 3.481321 2.631844 4.625874 1.102554 4.083981 4.042764 4.857023 2.365488 5.604102 0.000000 6.124813 6.656659 2.180623 2.889321 3.278653 4.217534 1.106891 2.958298 4.504463 4.878029 3.512859 4.992164 1.785771 0.000000 6.124951 6.656621 2.180612 2.889159 3.278760 4.217411 1.106890 2.957917 4.504526 4.877994 3.513062 4.992001 1.785779 1.775971 0.000000 6.801084 5.994990 2.889284 2.180703 4.219072 3.278402 2.957427 1.106903 4.883187 4.502001 4.989325 3.518361 4.021842 2.513876 3.077073 0.000000 6.791399 5.194280 3.481400 2.176111 4.627422 2.631517 4.084009 1.102576 4.862158 4.041146 5.602718 2.370970 5.166716 4.022350 4.022542 1.785658 0.000000 6.800891 5.993753 2.890158 2.180656 4.219562 3.277463 2.959360 1.106921 4.882997 4.501219 4.990145 3.516918 4.023610 3.079910 2.515403 1.775762 1.785646 0.000000 C8H8BrCl C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.4425999999999 AuxInfo=1/0/N:7,8,5,6,3,4,9,10,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18BrClC3C3C3C3CCC3C3HHHHHHHH/rB:;;s3;s3;s4;s3;s4;s1s5;s2s6s9;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 1.1892943 0.5202334 0.3635741 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= 3160 NPrTT= 15269 LenC2= 3027 LenP2D= 10625. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 5.19D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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= 123 123 123 123 123 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -782.380380112009 -782.415406542654 -0.035026430645 -782.552694382673 -0.137287840019 -782.548460337737 0.004234044936 -782.572610047627 -0.024149709890 -782.575771097995 -0.003161050368 -782.575807460319 -0.000036362323 -782.575832662610 -0.000025202291 -782.575833061156 -0.000000398546 -782.575833249631 -0.000000188475 -782.575833251726 -0.000000002095 -782.575833252088 -0.000000000362 -782.575833252136 -0.000000000048 -782.575833252131 0.000000000005 -782.575833252 14 7.707308419242e+02 -2.900480274790e+03 8.150265849030e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=32079040. IVT= 67165 IEndB= 67165 NGot= 939524096 MDV= 908445182 LenX= 908445182 LenY= 908429116 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523787 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=32047846. 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 56 vectors produced by pass 0 Test12= 5.96D-15 1.75D-09 XBig12= 2.92D+02 9.88D+00. AX will form 56 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.96D-15 1.75D-09 XBig12= 6.05D+01 1.39D+00. 54 vectors produced by pass 2 Test12= 5.96D-15 1.75D-09 XBig12= 6.69D-01 1.70D-01. 54 vectors produced by pass 3 Test12= 5.96D-15 1.75D-09 XBig12= 1.02D-03 6.08D-03. 40 vectors produced by pass 4 Test12= 5.96D-15 1.75D-09 XBig12= 1.04D-07 3.90D-05. 8 vectors produced by pass 5 Test12= 5.96D-15 1.75D-09 XBig12= 1.11D-11 3.97D-07. 2 vectors produced by pass 6 Test12= 5.96D-15 1.75D-09 XBig12= 1.65D-15 6.44D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 268 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.258 -3.251 117.043 0.012 -0.001 50.109 284.754 -6.678 219.568 0.021 -0.002 75.461 (Enter /mnt/data/applications/G09/g09/l716.exe) PT519.500S 2018-01-29T15:22:40.000+01:00 -100.70877 -9.97693 -9.97173 -9.93338 -9.93295 -9.92582 -9.92558 -9.90663 -9.90649 -9.18773 -7.01375 -6.99973 -6.99915 -0.82611 -0.77701 -0.76108 -0.70471 -0.70094 -0.64257 -0.61661 -0.56323 -0.52233 -0.45553 -0.45213 -0.41437 -0.40177 -0.38734 -0.37748 -0.36803 -0.36207 -0.35688 -0.35577 -0.32381 -0.31971 -0.29138 -0.27789 -0.27432 -0.25082 -0.23016 -0.21509 -0.06160 -0.05426 -0.05105 -0.00028 0.05091 0.05389 0.05514 0.07578 0.07987 0.10473 0.10981 0.12870 0.13336 0.13737 0.15563 0.15967 0.17763 0.18679 0.19155 0.22338 0.23052 0.24349 0.26447 0.26999 0.29766 0.30050 0.33043 0.33944 0.34858 0.35818 0.36365 0.37216 0.37743 0.38657 0.39052 0.40584 0.40915 0.42158 0.42746 0.44666 0.46151 0.46573 0.47183 0.52320 0.52784 0.55198 0.58749 0.60820 0.65223 0.69411 0.70365 0.73292 0.73859 0.78601 0.85006 0.85243 0.93018 0.95301 0.96545 0.99173 1.00079 1.01505 1.07583 1.07950 1.13711 1.13779 1.18236 1.20378 1.27935 1.34989 1.37732 5.87476 5.90207 5.91582 7.66628 8.88121 22.26380 22.49753 22.57631 22.60424 22.63044 22.66596 22.67453 22.78227 217.73980 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Cl C C C C C C C C H H H H H H H H 0.037616 -0.016549 0.344644 0.360186 -0.378021 -0.400511 -0.803168 -0.803988 -0.178696 -0.071939 0.256049 0.263084 0.234925 0.230543 0.230526 0.230302 0.234626 0.230370 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br Cl C C C C C C C C 0.037616 -0.016549 0.344644 0.360186 -0.121972 -0.137427 -0.107173 -0.108690 -0.178696 -0.071939 0.00000 1.58116798e+00 -4.04271679e-01 2.51375390e-04 1.62257976e+02 -3.25055642e+00 1.17042981e+02 1.22174023e-02 -5.47829189e-04 5.01092766e+01 -6.1936 -0.0012 -0.0011 -0.0009 5.7666 11.6006 79.7354 118.6275 127.7139 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 79.7139 118.6142 127.7130 148.6840 174.7023 208.0868 235.1698 282.7025 303.9681 335.5878 372.9056 445.2920 485.0771 561.8901 584.7314 645.2296 699.0654 752.5761 872.9175 876.8694 878.1282 997.2210 1005.2383 1030.1219 1052.4774 1122.3272 1153.8657 1243.3088 1256.5001 1345.1851 1361.1129 1394.9204 1407.9284 1462.1776 1466.0938 1467.1166 1476.2694 1478.9034 1564.8661 1596.0891 2972.8858 2974.5534 3044.7757 3048.9317 3089.4576 3091.8972 3150.0901 3153.4600 4.4147 1.0402 2.8273 22.4282 1.2006 6.7049 3.3839 3.1187 4.6093 4.5482 8.7523 2.8616 3.5299 4.7674 5.1813 6.9196 3.1444 4.2874 1.3775 8.0086 1.3408 1.3977 1.5770 1.4410 1.6267 1.9300 4.1517 3.0548 1.2613 5.5261 7.1600 1.2375 1.2331 1.0461 2.1462 1.3202 1.0449 1.1166 7.2311 6.4781 1.0376 1.0385 1.0970 1.0969 1.0987 1.0979 1.0918 1.0925 0.0165 0.0086 0.0272 0.2921 0.0216 0.1711 0.1103 0.1469 0.2509 0.3018 0.7171 0.3343 0.4894 0.8868 1.0438 1.6973 0.9054 1.4307 0.6184 3.6281 0.6092 0.8189 0.9389 0.9009 1.0617 1.4323 3.2567 2.7822 1.1733 5.8916 7.8154 1.4187 1.4401 1.3177 2.7180 1.6742 1.3417 1.4389 10.4330 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