Gaussian 09 GINC-KIMIK2064 CBGUSER 000257531 EM64L-G09RevD.01 23-Feb-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 287.3572999999999 0 1 AuxInfo=1/0/N:10,14,7,8,9,12,11,13,1,2,4,3,5,6/E:(4,5)(6,7)(9,10)(11,12)/CRV:2.2,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:16ClClClClClN1C3C3C3CC3C3C3C2HH/rB:;;;;;;s1s7;s2s7;s7;s3s9;s4s8;s5s11s12;s6s10;s10;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31337.inp" -scrdir="/scratch/" chk=000257531.chk nprocshared=4 mem=3GB #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 000257531 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 35 35 14 12 12 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 7 8 9 10 10 10 11 12 8 9 11 12 13 14 8 9 10 12 11 14 15 16 13 13 1.708 1.7079 1.7009 1.7009 1.6999 1.1546 1.4059 1.4058 1.5037 1.4028 1.4028 1.4548 1.1214 1.1215 1.4015 1.4015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 1 1 7 2 2 7 7 7 7 14 14 15 3 3 9 4 4 8 5 5 11 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 9 10 10 7 12 12 7 11 11 14 15 16 15 16 16 9 13 13 8 13 13 11 12 12 117.9799 121.008 121.0117 120.4477 118.3001 121.2514 120.4486 118.2994 121.2513 111.2037 111.2506 111.2471 109.6486 109.6524 103.5739 120.0427 119.9739 119.9833 120.0431 119.9742 119.9826 120.2281 120.2283 119.5435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 6 6 14 14 10 10 4 4 -1 -2 180.361 estimate D2E/DX2|estimate D2E/DX2 180.3095 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 9 9 10 10 8 8 10 10 8 8 8 9 9 9 1 1 7 7 2 2 7 7 3 3 9 9 4 4 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 1 12 1 12 2 11 2 11 14 15 16 14 15 16 4 13 4 13 3 13 3 13 5 12 5 12 5 11 5 11 -178.6879 0.9872 1.0733 -179.2515 178.6896 -0.9898 -1.0717 179.2489 -89.8261 147.6365 32.7137 89.9279 -32.6095 -147.5323 -0.608 179.2984 179.71 -0.3836 0.6089 -179.2974 -179.705 0.3887 0.1909 -179.663 -179.9027 0.2434 -0.1933 179.6606 179.9002 -0.2459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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 16 16 16 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= 5886 NPrTT= 27790 LenC2= 4944 LenP2D= 15373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.77D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00717 0.01480 0.02017 0.02030 0.02047 0.02049 0.02061 0.02065 0.02067 0.02112 0.05424 0.06962 0.07564 0.08275 0.15750 0.16248 0.18759 0.22563 0.24788 0.24998 0.25000 0.25000 0.25000 0.25007 0.25026 0.25133 0.30978 0.31424 0.31511 0.32906 0.33865 0.34950 0.35781 0.35916 0.37614 0.41536 0.41869 0.44767 0.45335 0.48816 0.51507 1.22798 RFO step: Lambda=-4.74749973D-07. 1 2 0.00055692 0.00000026 0.00000026 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.41604 3.41606 3.39334 3.39334 3.39202 2.25304 2.67687 2.67686 2.88339 2.67091 2.67092 2.79180 2.08651 2.08652 2.67405 2.67406 2.05144 2.11586 2.11589 2.07634 2.08140 2.12540 2.07636 2.08138 2.12539 1.95848 1.92016 1.92019 1.89050 1.89058 1.88197 2.10320 2.09413 2.08585 2.10320 2.09414 2.08585 2.09540 2.09540 2.09238 3.14417 3.14408 -3.12046 0.01092 0.01842 -3.13338 3.12043 -0.01088 -0.01845 3.13342 -1.56921 2.60791 0.53697 1.56957 -0.53649 -2.60743 -0.01333 3.12770 3.13850 -0.00365 0.01331 -3.12770 -3.13859 0.00358 0.00189 -3.13694 -3.14028 0.00408 -0.00184 3.13699 3.14031 -0.00405 0.00013 0.00012 -0.00016 -0.00016 -0.00015 0.00015 0.00013 0.00013 -0.00003 -0.00003 -0.00003 0.00000 -0.00008 -0.00008 0.00016 0.00016 -0.00005 0.00003 0.00002 0.00005 -0.00010 0.00005 0.00005 -0.00010 0.00005 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00003 -0.00003 0.00006 -0.00002 -0.00003 0.00006 -0.00002 0.00000 0.00000 0.00000 0.00008 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00015 -0.00015 -0.00012 -0.00005 0.00013 0.00013 -0.00001 -0.00008 -0.00008 -0.00004 -0.00003 -0.00003 0.00013 0.00013 -0.00011 0.00005 0.00005 0.00016 -0.00023 0.00007 0.00016 -0.00023 0.00007 -0.00002 0.00008 0.00008 0.00001 0.00001 -0.00016 -0.00018 0.00018 0.00001 -0.00018 0.00018 0.00001 0.00002 0.00002 -0.00004 -0.00009 -0.00010 0.00023 0.00000 0.00008 -0.00015 -0.00023 0.00000 -0.00008 0.00015 0.00005 0.00000 0.00010 -0.00011 -0.00015 -0.00005 -0.00008 -0.00021 0.00015 0.00001 0.00007 0.00021 -0.00016 -0.00002 0.00000 0.00017 -0.00013 0.00003 0.00000 -0.00016 0.00014 -0.00003 0.00038 0.00037 -0.00044 -0.00044 -0.00044 0.00011 0.00013 0.00013 -0.00015 0.00003 0.00003 0.00000 -0.00019 -0.00020 0.00021 0.00021 -0.00017 0.00009 0.00008 -0.00006 -0.00011 0.00018 -0.00008 -0.00010 0.00018 0.00007 0.00006 0.00003 0.00004 -0.00005 -0.00016 0.00014 -0.00001 -0.00013 0.00014 -0.00001 -0.00013 -0.00003 -0.00003 0.00007 0.00107 0.00041 -0.00076 0.00009 -0.00070 0.00015 0.00081 -0.00013 0.00075 -0.00019 0.00000 -0.00014 0.00000 0.00006 -0.00008 0.00007 -0.00004 0.00085 -0.00089 0.00001 0.00005 -0.00086 0.00099 0.00008 0.00002 -0.00088 0.00093 0.00002 -0.00008 0.00083 -0.00097 -0.00006 0.00036 0.00036 -0.00059 -0.00058 -0.00056 0.00005 0.00026 0.00026 -0.00016 -0.00004 -0.00005 -0.00004 -0.00022 -0.00023 0.00034 0.00034 -0.00028 0.00015 0.00013 0.00010 -0.00034 0.00024 0.00009 -0.00033 0.00025 0.00005 0.00014 0.00011 0.00005 -0.00004 -0.00033 -0.00004 0.00016 -0.00012 -0.00004 0.00016 -0.00012 -0.00001 -0.00001 0.00003 0.00098 0.00031 -0.00053 0.00009 -0.00062 0.00000 0.00058 -0.00013 0.00067 -0.00004 0.00005 -0.00014 0.00011 -0.00004 -0.00023 0.00002 -0.00012 0.00064 -0.00074 0.00002 0.00012 -0.00065 0.00083 0.00006 0.00003 -0.00072 0.00080 0.00005 -0.00008 0.00066 -0.00084 -0.00009 3.41640 3.41641 3.39275 3.39275 3.39146 2.25310 2.67713 2.67712 2.88323 2.67087 2.67087 2.79175 2.08629 2.08629 2.67440 2.67440 2.05115 2.11600 2.11602 2.07644 2.08106 2.12564 2.07645 2.08106 2.12564 1.95853 1.92030 1.92030 1.89055 1.89055 1.88164 2.10316 2.09429 2.08573 2.10316 2.09430 2.08573 2.09539 2.09539 2.09241 3.14515 3.14439 -3.12099 0.01100 0.01781 -3.13338 3.12101 -0.01101 -0.01779 3.13338 -1.56917 2.60776 0.53708 1.56953 -0.53672 -2.60741 -0.01345 3.12834 3.13776 -0.00363 0.01343 -3.12836 -3.13776 0.00364 0.00192 -3.13765 -3.13948 0.00413 -0.00192 3.13765 3.13948 -0.00414 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000063 0.002245 0.000557 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.634373e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 5 6 7 7 7 8 9 10 10 10 11 12 8 9 11 12 13 14 8 9 10 12 11 14 15 16 13 13 1.8077 1.8077 1.7957 1.7957 1.795 1.1923 1.4165 1.4165 1.5258 1.4134 1.4134 1.4774 1.1041 1.1041 1.415 1.4151 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = 0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 8 8 9 1 1 7 2 2 7 7 7 7 14 14 15 3 3 9 4 4 8 5 5 11 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 9 10 10 7 12 12 7 11 11 14 15 16 15 16 16 9 13 13 8 13 13 11 12 12 117.5386 121.2297 121.2316 118.9656 119.2554 121.7764 118.9668 119.2545 121.7761 112.2125 110.0173 110.0186 108.3176 108.3225 107.8289 120.5045 119.9849 119.5105 120.5045 119.9852 119.5103 120.0576 120.0576 119.8846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 A25 6 14 10 4 -1 180.1478 -DE/DX|=|0.0001 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 9 9 10 10 8 8 10 10 8 8 8 9 9 9 1 1 7 7 2 2 7 7 3 3 9 9 4 4 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 1 12 1 12 2 11 2 11 14 15 16 14 15 16 4 13 4 13 3 13 3 13 5 12 5 12 5 11 5 -178.7892 0.6256 1.0556 -179.5297 178.7876 -0.6236 -1.0572 179.5316 -89.9094 149.4221 30.7663 89.9297 -30.7388 -149.3947 -0.764 179.2039 179.8229 -0.2092 0.7625 -179.2043 -179.828 0.2053 0.1084 -179.7331 -179.9248 0.2337 -0.1053 179.7362 179.9266 -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 0 287.3572999999999 AuxInfo=1/0/N:10,14,7,8,9,12,11,13,1,2,4,3,5,6/E:(4,5)(6,7)(9,10)(11,12)/CRV:2.2,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:16ClClClClClN1C3C3C3CC3C3C3C2HH/rB:;;;;;;s1s7;s2s7;s7;s3s9;s4s8;s5s11s12;s6s10;s10;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 5.410227 0.000000 6.201903 3.064246 0.000000 3.064273 6.201909 5.373887 0.000000 5.357550 5.357531 3.107092 3.107103 0.000000 4.316780 4.320219 6.533359 6.531070 7.413376 0.000000 2.706876 2.706861 4.006745 4.006769 4.532453 3.454587 0.000000 1.707952 3.994376 4.494475 2.692586 3.994319 4.177211 1.405875 0.000000 3.994367 1.707946 2.692586 4.494487 3.994325 4.178767 1.405849 2.409864 0.000000 3.051684 3.051766 5.220583 5.220555 6.036146 2.609458 1.503749 2.532966 2.532991 0.000000 4.501044 2.675178 1.700912 3.988473 2.693076 5.333129 2.447541 2.793587 1.402789 3.827359 0.000000 2.675190 4.501053 3.988473 1.700909 2.693079 5.331881 2.447563 1.402785 2.793603 3.827345 2.421863 0.000000 3.983824 3.983818 2.690584 2.690585 1.699898 5.829650 2.832565 2.428369 2.428379 4.336280 1.401498 1.401498 0.000000 3.580264 3.582200 5.842459 5.841269 6.710157 1.154642 2.441379 3.296551 3.297462 1.454836 4.541440 4.540761 5.054426 0.000000 4.065173 2.643217 5.233933 6.072018 6.522964 3.166267 2.177456 3.407683 2.713534 1.121436 4.087548 4.580210 4.853829 2.114558 0.000000 2.644106 4.064589 6.071525 5.234331 6.522863 3.166067 2.177427 2.713878 3.407313 1.121456 4.579883 4.087741 4.853737 2.114621 1.762277 0.000000 0.4379203 0.3851836 0.2164717 -14.02215 -10.00910 -10.00670 -10.00666 -10.00614 -10.00613 -9.97900 -9.97594 -9.95840 -9.22816 -9.22814 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5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S 0.74383 1.22402 0.97481 1.00893 1.09487 0.92091 1.79941 1.78735 1.80197 0.22689 0.22780 0.22718 0.88919 0.73661 0.91571 0.81298 0.58659 0.93085 0.74383 1.22402 0.97481 1.00893 1.09486 0.92091 1.79943 1.78734 1.80197 0.22689 0.22780 0.22718 0.88937 0.73643 0.91571 0.81329 0.58635 0.93085 0.74383 1.22402 0.97476 1.00917 1.09593 0.91340 1.79921 1.78756 1.80194 0.22687 0.22788 0.22725 0.88738 0.73845 0.91477 0.80158 0.58404 0.93053 0.74383 1.22402 0.97476 1.00917 1.09593 0.91340 1.79923 1.78754 1.80194 0.22687 0.22788 0.22725 0.88758 0.73826 0.91475 0.80187 0.58377 0.93051 0.74383 1.22401 0.97477 1.00917 1.09693 0.91100 1.78287 1.80464 1.80113 0.22833 0.22632 0.22730 0.67797 0.95774 0.90465 0.49836 0.89724 0.91399 1.16037 0.82964 0.95018 0.72524 0.90639 0.83069 1.00527 0.18469 0.20169 0.17211 1.17430 0.81395 0.75207 0.28252 0.89086 0.89667 0.82526 -0.13277 -0.52257 0.15939 1.17428 0.81385 0.73820 0.69420 0.90511 0.84799 0.86912 0.11932 0.01521 0.25312 1.17428 0.81385 0.73819 0.69423 0.90521 0.84790 0.86912 0.11950 0.01513 0.25313 1.17414 0.81425 0.71691 0.71711 0.86228 0.98163 0.88392 0.05944 0.28851 0.13667 1.17425 0.81389 0.73915 0.61025 0.90829 0.84653 0.87682 -0.02107 -0.05235 0.22458 1.17425 0.81389 0.73915 0.61027 0.90838 0.84646 0.87681 -0.02108 -0.05234 0.22457 1.17426 0.81389 0.73743 0.65126 0.82250 0.93842 0.86745 -0.04072 -0.05164 0.22137 1.17457 0.81383 0.78115 0.27971 0.84918 0.79879 0.90496 0.17064 0.20518 0.13434 0.49394 0.22294 0.49393 0.22289 1.3514 -0.0025 -3.1627 3.4393 -123.3117 -113.1850 -114.8001 0.0102 11.8822 -0.0014 -6.2128 3.9139 2.2988 0.0102 11.8822 -0.0014 -58.2276 -0.0540 -4.4914 -40.4852 -0.0520 -40.6241 -29.6925 -0.0228 0.8279 0.0077 -3299.1984 -2390.3244 -300.7835 0.2520 91.8237 0.1382 -0.1752 -49.2585 -0.2077 -898.2680 -608.0881 -460.8143 -0.0978 -17.0309 0.0657 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.3572999999999 AuxInfo=1/0/N:10,14,7,8,9,12,11,13,1,2,4,3,5,6/E:(4,5)(6,7)(9,10)(11,12)/CRV:2.2,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:16ClClClClClN1C3C3C3CC3C3C3C2HH/rB:;;;;;;s1s7;s2s7;s7;s3s9;s4s8;s5s11s12;s6s10;s10;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 5.559367 0.000000 6.419523 3.208500 0.000000 3.208517 6.419538 5.561036 0.000000 5.560260 5.560253 3.211531 3.211541 0.000000 4.393249 4.394367 6.712613 6.711945 7.612343 0.000000 2.784690 2.784712 4.123098 4.123100 4.651479 3.542022 0.000000 1.807691 4.090908 4.611986 2.792617 4.100060 4.274468 1.416537 0.000000 4.090887 1.807700 2.792621 4.611992 4.100064 4.274964 1.416534 2.422520 0.000000 3.095584 3.095664 5.349652 5.349623 6.177280 2.669611 1.525825 2.564360 2.564382 0.000000 4.623884 2.786152 1.795677 4.104422 2.787242 5.441135 2.472423 2.816317 1.413391 3.872368 0.000000 2.786153 4.623899 4.104420 1.795677 2.787245 5.440757 2.472426 1.413386 2.816323 3.872352 2.449511 0.000000 4.104981 4.104984 2.786867 2.786872 1.794981 5.940184 2.856502 2.443432 2.443437 4.382312 1.415048 1.415050 0.000000 3.632469 3.632910 5.994645 5.994425 6.879218 1.192260 2.493006 3.358274 3.358472 1.477355 4.615626 4.615490 5.130774 0.000000 4.102135 2.627837 5.321565 6.184180 6.634423 3.192973 2.168092 3.415746 2.709914 1.104135 4.098379 4.600926 4.870316 2.104046 0.000000 2.628019 4.102056 6.184111 5.321647 6.634422 3.192828 2.168111 2.710016 3.415685 1.104137 4.600882 4.098436 4.870318 2.104112 1.784589 0.000000 0.4134427 0.3637599 0.2042125 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= 173 173 173 173 173 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 5886 NPrTT= 27790 LenC2= 4890 LenP2D= 15136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.38D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 173 173 173 173 173 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -2659.97150949416 -2659.97952168260 -0.008012188435 -2660.03525774634 -0.055736063744 -2659.90536990784 0.129887838499 -2660.10413152692 -0.198761619077 -2660.12269179036 -0.018560263437 -2660.12335351674 -0.000661726377 -2660.12350887527 -0.000155358531 -2660.12351539830 -0.000006523034 -2660.12351600064 -0.000000602338 -2660.12351046466 0.000005535977 -2660.12351084314 -0.000000378476 -2660.12351072220 0.000000120936 -2660.12351086512 -0.000000142921 -2660.12351087551 -0.000000010385 -2660.12351087624 -0.000000000735 -2660.12351087628 -0.000000000039 -2660.12351087632 -0.000000000037 -2660.12351087626 0.000000000056 -2660.12351088 19 2.653183335326e+03 -9.161324237466e+03 2.418433447846e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136788. IVT= 122358 IEndB= 122358 NGot= 402653184 MDV= 257682117 LenX= 257682117 LenY= 257647820 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.31667591e-01 -9.66613157e-04 -1.24430892e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 17 17 7 6 6 6 6 6 6 6 6 1 1 -0.027634501 0.041849651 -0.005502095 -0.027599235 -0.041886311 -0.005504922 0.026084043 -0.043747782 0.005943490 0.026047942 0.043770845 0.005951883 0.049086218 0.000018723 0.010875252 -0.048575407 0.000064704 0.070985838 0.003517431 0.000011089 -0.002459506 0.014448172 -0.031178773 0.002332601 0.014431616 0.031184442 0.002333721 -0.009113994 -0.000033978 -0.026057439 -0.015889016 0.027701452 -0.003406833 -0.015869755 -0.027714531 -0.003415569 -0.033030109 -0.000015123 -0.007440227 0.037788495 -0.000038390 -0.062507250 0.003158232 0.004563245 0.008925072 0.003149867 -0.004549262 0.008945984 0.070985838 0.025898875 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2660.14977558800 -2660.15020578344 -0.000430195443 -2660.15021144289 -0.000005659450 -2660.15021333188 -0.000001888992 -2660.15047492078 -0.000261588899 -2660.15047371260 0.000001208177 -2660.15047522087 -0.000001508269 -2660.15047537268 -0.000000151811 -2660.15047540867 -0.000000035990 -2660.15047540985 -0.000000001178 -2660.15047541008 -0.000000000232 -2660.15047541016 -0.000000000072 -2660.15047541012 0.000000000031 -2660.15047541 13 2.651927976595e+03 -9.077611036663e+03 2.377303050991e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136788. IVT= 122358 IEndB= 122358 NGot= 402653184 MDV= 257682117 LenX= 257682117 LenY= 257647820 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.03168 -0.03308 -0.11685 -0.03006 0.06116 0.00354 -0.03011 -0.03049 0.01962 0.02656 0.03778 -0.00856 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S 0.74385 1.22398 0.97520 1.00923 1.09750 0.92532 1.79831 1.78649 1.80222 0.22730 0.22836 0.22744 0.87106 0.71902 0.91558 0.82895 0.63024 0.94849 0.74385 1.22398 0.97520 1.00923 1.09750 0.92532 1.79832 1.78648 1.80222 0.22730 0.22836 0.22744 0.87122 0.71885 0.91558 0.82917 0.63004 0.94849 0.74386 1.22398 0.97517 1.00937 1.09974 0.91625 1.79860 1.78609 1.80224 0.22723 0.22844 0.22747 0.87555 0.71384 0.91562 0.82573 0.61501 0.94652 0.74386 1.22398 0.97517 1.00937 1.09974 0.91625 1.79861 1.78608 1.80224 0.22723 0.22844 0.22747 0.87571 0.71368 0.91563 0.82593 0.61480 0.94652 0.74386 1.22398 0.97517 1.00940 1.10023 0.91523 1.78107 1.80450 1.80134 0.22896 0.22661 0.22756 0.64835 0.95262 0.90400 0.53148 0.91950 0.93091 1.16047 0.82959 0.95734 0.75227 0.89672 0.82495 0.97854 0.19640 0.21567 0.18085 1.17435 0.81397 0.75371 0.31637 0.88877 0.88646 0.81563 -0.11243 -0.47987 0.17473 1.17442 0.81388 0.73469 0.73937 0.88491 0.81466 0.85474 0.06649 0.01806 0.24477 1.17442 0.81388 0.73469 0.73939 0.88499 0.81457 0.85474 0.06656 0.01801 0.24477 1.17417 0.81422 0.72179 0.70881 0.84504 0.99237 0.88060 0.05422 0.27779 0.13174 1.17438 0.81395 0.73501 0.66242 0.88781 0.81764 0.85950 -0.04421 -0.05264 0.22216 1.17438 0.81395 0.73501 0.66243 0.88788 0.81757 0.85950 -0.04424 -0.05261 0.22216 1.17439 0.81394 0.73339 0.70361 0.78964 0.91980 0.85108 -0.02154 -0.08933 0.22312 1.17465 0.81388 0.78568 0.30983 0.83649 0.78206 0.88676 0.16744 0.21412 0.12998 0.49994 0.21426 0.49994 0.21422 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl Cl N C C C C C C C C H H 0.041460 0.041438 0.069278 0.069278 0.075225 0.007212 0.768292 -0.345981 -0.346024 -0.600754 -0.076032 -0.076040 -0.098110 -0.100885 0.285802 0.285838 0.00000 4.84667517e-01 -2.01585121e-04 -1.23821805e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2319 -0.0005 -3.1472 3.3797 -124.2687 -114.2542 -115.6065 0.0013 11.8956 0.0015 -6.2256 3.7890 2.4366 0.0013 11.8956 0.0015 -57.6987 -0.0371 -3.1969 -41.1581 -0.0106 -40.4246 -30.9447 -0.0119 1.2221 -0.0049 -3488.7606 -2528.0382 -310.8823 -0.0487 89.9256 -0.0195 -0.0329 -60.4828 -0.0406 -945.8369 -641.3166 -488.6885 0.0008 -17.9322 -0.0109 0 -2660.1504754 7.578E-9 1.089E-4 -4.6285486,2.8169958,1.8115528,0.0009361,8.8440786,0.0011282 C01 [X(C8H2Cl5N1)] 0.4846675 -0.0002016 -1.238218 @ -0.000021624 0.000132689 -0.000010570 -0.000022024 -0.000130343 -0.000011065 -0.000097845 0.000128500 -0.000037673 -0.000097623 -0.000127909 -0.000036343 -0.000147307 -0.000000097 -0.000052034 -0.000110645 -0.000013048 0.000107380 -0.000193131 0.000001859 -0.000072681 0.000134439 -0.000088841 0.000037274 0.000135735 0.000086240 0.000043243 -0.000007307 -0.000020439 -0.000043526 0.000018468 -0.000333234 0.000019971 0.000019382 0.000332610 0.000020505 0.000250707 0.000000685 0.000062047 0.000136318 0.000030376 -0.000085155 0.000003848 0.000078236 0.000024125 -0.000001392 -0.000077285 0.000034500 287.3572999999999 AuxInfo=1/0/N:10,14,7,8,9,12,11,13,1,2,4,3,5,6/E:(4,5)(6,7)(9,10)(11,12)/CRV:2.2,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:16ClClClClClN1C3C3C3CC3C3C3C2HH/rB:;;;;;;s1s7;s2s7;s7;s3s9;s4s8;s5s11s12;s6s10;s10;s10;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000257531 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C8H2Cl5N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.3572999999999 0 1 AuxInfo=1/0/N:10,14,7,8,9,12,11,13,1,2,4,3,5,6/E:(4,5)(6,7)(9,10)(11,12)/CRV:2.2,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:16ClClClClClN1C3C3C3CC3C3C3C2HH/rB:;;;;;;s1s7;s2s7;s7;s3s9;s4s8;s5s11s12;s6s10;s10;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31804.inp" -scrdir="/scratch/" chk=000257531-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257531 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 35 35 14 12 12 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 2 0 0 0 0 0 0 0 0 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 (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| 0.000321 0.000107 0.003287 0.001059 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.156651e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1388.2295141365 184 404 184 71 71 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.3572999999999 AuxInfo=1/0/N:10,14,7,8,9,12,11,13,1,2,4,3,5,6/E:(4,5)(6,7)(9,10)(11,12)/CRV:2.2,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:16ClClClClClN1C3C3C3CC3C3C3C2HH/rB:;;;;;;s1s7;s2s7;s7;s3s9;s4s8;s5s11s12;s6s10;s10;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 5.559367 0.000000 6.419522 3.208499 0.000000 3.208517 6.419538 5.561036 0.000000 5.560260 5.560254 3.211532 3.211541 0.000000 4.393249 4.394368 6.712613 6.711946 7.612343 0.000000 2.784689 2.784713 4.123098 4.123099 4.651480 3.542023 0.000000 1.807690 4.090908 4.611986 2.792617 4.100061 4.274468 1.416537 0.000000 4.090886 1.807701 2.792620 4.611991 4.100064 4.274965 1.416534 2.422520 0.000000 3.095583 3.095665 5.349652 5.349622 6.177280 2.669612 1.525825 2.564360 2.564382 0.000000 4.623884 2.786152 1.795677 4.104422 2.787243 5.441135 2.472423 2.816317 1.413390 3.872368 0.000000 2.786153 4.623900 4.104420 1.795677 2.787245 5.440758 2.472426 1.413387 2.816322 3.872353 2.449510 0.000000 4.104981 4.104984 2.786867 2.786872 1.794981 5.940185 2.856502 2.443432 2.443436 4.382312 1.415048 1.415050 0.000000 3.632468 3.632911 5.994645 5.994425 6.879218 1.192260 2.493006 3.358274 3.358472 1.477356 4.615626 4.615490 5.130774 0.000000 4.102135 2.627838 5.321565 6.184180 6.634424 3.192974 2.168092 3.415746 2.709915 1.104134 4.098380 4.600926 4.870316 2.104046 0.000000 2.628018 4.102057 6.184111 5.321646 6.634422 3.192828 2.168110 2.710016 3.415685 1.104137 4.600881 4.098436 4.870317 2.104112 1.784589 0.000000 C8H2Cl5N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.3572999999999 AuxInfo=1/0/N:10,14,7,8,9,12,11,13,1,2,4,3,5,6/E:(4,5)(6,7)(9,10)(11,12)/CRV:2.2,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:16ClClClClClN1C3C3C3CC3C3C3C2HH/rB:;;;;;;s1s7;s2s7;s7;s3s9;s4s8;s5s11s12;s6s10;s10;s10;/rC:;;;;;;;;;;;;;;;; 0.4134427 0.3637598 0.2042125 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= 5886 NPrTT= 27790 LenC2= 4890 LenP2D= 15136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.38D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 173 173 173 173 173 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -2660.01837090615 -2660.01142031154 0.006950594609 -2660.03815080528 -0.026730493740 -2659.99069812023 0.047452685049 -2660.13048057079 -0.139782450564 -2660.14938509774 -0.018904526954 -2660.15007243684 -0.000687339097 -2660.15022244415 -0.000150007311 -2660.15023613802 -0.000013693869 -2660.15023777502 -0.000001637001 -2660.15049181831 -0.000254043292 -2660.15049216725 -0.000000348936 -2660.15049200208 0.000000165167 -2660.15049220194 -0.000000199853 -2660.15049222037 -0.000000018429 -2660.15049222152 -0.000000001157 -2660.15049222157 -0.000000000048 -2660.15049222160 -0.000000000030 -2660.15049222156 0.000000000039 -2660.15049222 19 2.651927767552e+03 -9.077610454350e+03 2.377302680441e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137080. IVT= 122650 IEndB= 122650 NGot= 402653184 MDV= 257681825 LenX= 257681825 LenY= 257647528 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148019715. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.57D-14 1.96D-09 XBig12= 3.55D+02 1.05D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.57D-14 1.96D-09 XBig12= 9.36D+01 2.93D+00. 48 vectors produced by pass 2 Test12= 1.57D-14 1.96D-09 XBig12= 1.12D+00 1.85D-01. 48 vectors produced by pass 3 Test12= 1.57D-14 1.96D-09 XBig12= 3.17D-03 9.13D-03. 48 vectors produced by pass 4 Test12= 1.57D-14 1.96D-09 XBig12= 1.50D-06 1.80D-04. 23 vectors produced by pass 5 Test12= 1.57D-14 1.96D-09 XBig12= 5.12D-10 2.63D-06. 3 vectors produced by pass 6 Test12= 1.57D-14 1.96D-09 XBig12= 1.35D-13 8.08D-08. 3 vectors produced by pass 7 Test12= 1.57D-14 1.96D-09 XBig12= 4.57D-16 4.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 269 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.442 -0.005 172.001 -2.209 -0.004 68.329 311.197 -0.023 338.230 -6.144 -0.020 122.621 (Enter /mnt/data/applications/G09/g09/l716.exe) PT693.700S 2018-02-23T01:56:59.000+01:00 -100.74916 -100.74916 -100.74653 -100.74577 -100.74577 -14.03162 -10.02658 -10.02440 -10.02436 -10.02356 -10.02355 -9.99433 -9.98152 -9.96800 -9.22803 -9.22802 -9.22532 -9.22458 -9.22456 -7.05429 -7.05429 -7.05197 -7.05121 -7.05121 -7.03995 -7.03995 -7.03923 -7.03923 -7.03720 -7.03643 -7.03643 -7.03616 -7.03544 -7.03544 -0.89815 -0.85615 -0.85509 -0.84448 -0.81414 -0.80426 -0.78487 -0.75547 -0.69619 -0.68920 -0.59406 -0.58944 -0.52374 -0.50520 -0.48828 -0.45554 -0.44162 -0.43876 -0.43395 -0.42706 -0.40533 -0.39302 -0.37364 -0.35789 -0.32812 -0.32737 -0.32342 -0.31886 -0.31631 -0.31267 -0.30964 -0.30493 -0.30051 -0.29775 -0.28135 -0.25873 -0.25277 -0.11401 -0.10140 -0.09757 -0.06100 -0.04658 -0.02623 -0.02484 -0.01040 0.00417 0.03209 0.06150 0.12901 0.13050 0.14138 0.16194 0.16906 0.17501 0.20111 0.20848 0.22941 0.25160 0.27868 0.29199 0.30243 0.30917 0.31020 0.32332 0.32743 0.33286 0.33606 0.35701 0.36001 0.37864 0.40394 0.42124 0.42857 0.43734 0.44774 0.46079 0.46848 0.47523 0.48659 0.49697 0.52481 0.56963 0.57415 0.59203 0.60381 0.60696 0.62876 0.64146 0.64291 0.65831 0.66270 0.68497 0.69438 0.70034 0.71765 0.74615 0.76145 0.76530 0.78021 0.82806 0.84508 0.89178 0.90989 0.92524 0.94848 0.94950 0.99547 0.99794 1.07466 1.08747 1.11667 1.14617 1.20248 1.24083 1.27934 1.34069 5.79826 5.80657 5.82723 5.83083 5.83646 5.84700 5.85537 5.85992 5.87084 5.87225 5.87697 5.88838 5.89085 5.93353 5.97981 8.61212 8.77707 8.84435 8.91346 8.93588 22.17472 22.47274 22.48961 22.50032 22.59140 22.60671 22.61325 22.74495 31.46516 217.49297 217.68140 217.75760 217.83733 217.85096 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl Cl N C C C C C C C C H H 0.041511 0.041488 0.069282 0.069282 0.075236 0.007238 0.768522 -0.346132 -0.346173 -0.600716 -0.076062 -0.076070 -0.098085 -0.100940 0.285791 0.285827 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl Cl N C C C C C C C C 0.041511 0.041488 0.069282 0.069282 0.075236 0.007238 0.768522 -0.346132 -0.346173 -0.029097 -0.076062 -0.076070 -0.098085 -0.100940 0.00000 -3.91946566e-01 2.44031826e-04 -1.27074945e+00 1.73442097e+02 -5.47995147e-03 1.72000840e+02 -2.20940820e+00 -3.98594629e-03 6.83294446e+01 -0.0024 -0.0008 0.0019 1.6514 4.4788 5.3675 20.6668 50.2814 63.8285 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 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 20.6514 50.2809 63.8276 79.6297 112.5141 185.2253 205.2386 206.9496 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