Gaussian 09 GINC-KIMIK2027 CBGUSER 000006625 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 279.09819999999985 0 1 AuxInfo=1/0/N:12,14,13,15,8,10,9,11,16,17,6,7,1,2,4,5,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:25ClClSO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7;s6;s7;s8;s9;s10;s11;s1s12s14;s2s13s15;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7302.inp" -scrdir="/scratch/" chk=000006625.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000006625 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 35 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 3 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 4 5 6 7 8 10 9 11 12 18 13 19 14 20 15 21 16 22 17 23 16 24 17 25 1.7209 1.7209 1.4562 1.4573 1.7458 1.7727 1.3946 1.395 1.3815 1.3817 1.3949 1.0864 1.3949 1.0855 1.3949 1.0864 1.3949 1.0854 1.3949 1.0871 1.3949 1.087 1.3949 1.0869 1.395 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 4 4 4 5 5 6 3 3 8 3 3 9 6 6 12 7 7 13 6 6 14 7 7 15 8 8 16 9 9 17 10 10 16 11 11 17 1 1 12 2 2 13 3 3 3 3 3 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 6 7 6 7 7 8 10 10 9 11 11 12 18 18 13 19 19 14 20 20 15 21 21 16 22 22 17 23 23 16 24 24 17 25 25 12 14 14 13 15 15 119.7697 106.3724 107.748 109.0985 104.9714 108.49 120.0131 119.9869 120.0 119.0382 119.029 121.9328 120.0041 121.2108 118.7839 119.0372 121.9826 118.9785 120.0041 121.3455 118.6483 119.0382 122.135 118.8238 120.0008 119.2073 120.7919 120.0023 119.2032 120.7945 119.9897 119.2114 120.7988 119.9911 119.2083 120.8004 119.9978 120.0009 120.0012 120.0034 119.9982 119.9984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 4 4 5 5 7 7 4 4 5 5 6 6 3 3 10 10 3 3 8 8 3 3 11 11 3 3 9 9 6 6 18 18 7 7 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25 25 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 8 10 8 10 8 10 9 11 9 11 9 11 12 18 12 18 14 20 14 20 13 19 13 19 15 21 15 21 16 22 16 22 17 23 17 23 16 24 16 24 17 25 17 25 1 14 1 14 2 15 2 15 1 12 1 12 2 13 2 13 -154.3258 25.7373 -23.8317 156.2314 90.0 -89.9369 -24.771 155.2965 -153.4705 26.5971 90.0071 -89.9254 -179.9264 -0.3338 0.0105 179.6031 179.9292 0.4689 -0.0077 -179.468 -179.9272 -0.3971 0.0032 179.5333 179.93 0.566 -0.0004 -179.3644 -0.0132 179.8906 -179.6157 0.2881 -0.0109 179.8739 -179.5554 0.3295 0.0077 -179.868 179.4824 -0.3932 0.0054 -179.8479 179.3907 -0.4626 179.9438 0.0132 0.0415 -179.889 179.9445 0.016 0.0615 -179.867 -179.941 -0.0105 -0.0674 179.8632 -179.9418 -0.0132 -0.0908 179.8377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 150 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 25 25 25 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= 8515 NPrTT= 41994 LenC2= 7280 LenP2D= 23159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.79D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00725 0.01079 0.01735 0.01761 0.02150 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02159 0.02160 0.02167 0.02193 0.02208 0.02254 0.02303 0.02689 0.10118 0.10531 0.12489 0.13262 0.15800 0.15991 0.15992 0.15996 0.15999 0.16000 0.16007 0.16042 0.19017 0.20611 0.21999 0.22005 0.22989 0.23174 0.23996 0.24956 0.24960 0.24998 0.24998 0.26128 0.29359 0.32659 0.33485 0.35155 0.35161 0.35171 0.35210 0.35211 0.35239 0.35331 0.35344 0.39425 0.42408 0.42430 0.42605 0.43183 0.46127 0.46469 0.46473 0.46486 0.46502 0.47592 0.48556 0.50179 0.92980 RFO step: Lambda=-4.78515378D-07. 1 2 0.00100747 0.00000044 0.00000044 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.43423 3.43416 3.09429 3.09435 3.58593 3.58476 2.65235 2.65236 2.65231 2.65230 2.67098 2.06892 2.67098 2.06891 2.67098 2.06887 2.67099 2.06885 2.66573 2.06599 2.66574 2.06599 2.66578 2.06600 2.66578 2.06600 2.16524 1.85815 1.85815 1.85806 1.85818 1.84395 2.06035 2.06097 2.16018 2.06035 2.06096 2.16020 2.06061 2.10389 2.11822 2.06061 2.10391 2.11821 2.06057 2.10428 2.11787 2.06056 2.10429 2.11787 2.07300 2.10705 2.10311 2.07300 2.10706 2.10310 2.07302 2.10702 2.10311 2.07303 2.10702 2.10310 2.07229 2.07230 2.13852 2.07230 2.07231 2.13850 -2.70744 0.37422 -0.36647 2.71519 1.60464 -1.59689 -0.36716 2.71468 -2.70821 0.37363 1.60395 -1.59740 3.10817 -0.00132 0.03018 -3.07930 -3.10836 0.00118 -0.03040 3.07914 3.10853 -0.00112 0.03036 -3.07929 -3.10868 0.00101 -0.03053 3.07916 -0.00724 -3.14033 3.10197 -0.03112 -0.00734 -3.14041 3.10203 -0.03104 0.00765 3.14054 -3.10162 0.03127 0.00769 3.14062 -3.10174 0.03119 3.14094 -0.01431 -0.00913 3.11880 3.14091 -0.01430 -0.00918 3.11880 -3.14115 0.01409 0.00912 -3.11882 -3.14109 0.01412 0.00914 -3.11883 0.00007 0.00008 -0.00004 -0.00005 -0.00019 -0.00004 0.00010 0.00010 0.00013 0.00014 -0.00008 0.00003 -0.00009 0.00003 -0.00008 0.00003 -0.00009 0.00004 0.00005 0.00001 0.00005 0.00001 0.00005 0.00001 0.00004 0.00001 0.00001 0.00003 -0.00003 -0.00003 0.00003 -0.00002 0.00007 0.00004 -0.00011 0.00008 0.00005 -0.00013 0.00005 -0.00005 0.00000 0.00006 -0.00006 0.00000 0.00006 -0.00006 0.00000 0.00007 -0.00007 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -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 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00004 -0.00009 -0.00010 -0.00065 -0.00042 0.00026 0.00027 0.00038 0.00040 -0.00014 0.00011 -0.00015 0.00014 -0.00014 0.00012 -0.00015 0.00014 0.00022 0.00010 0.00023 0.00010 0.00019 0.00011 0.00020 0.00011 0.00027 0.00006 -0.00024 -0.00024 0.00008 0.00004 0.00025 0.00021 -0.00051 0.00032 0.00025 -0.00061 0.00028 -0.00026 -0.00002 0.00033 -0.00026 -0.00007 0.00027 -0.00030 0.00002 0.00031 -0.00031 -0.00001 0.00013 -0.00005 -0.00009 0.00012 -0.00004 -0.00008 0.00015 -0.00005 -0.00010 0.00013 -0.00004 -0.00010 0.00017 0.00015 -0.00032 0.00015 0.00014 -0.00029 0.00002 -0.00087 0.00024 -0.00065 0.00024 -0.00064 0.00014 -0.00075 -0.00009 -0.00099 0.00013 -0.00077 -0.00077 -0.00050 0.00014 0.00041 0.00074 0.00045 -0.00017 -0.00046 -0.00070 -0.00051 0.00022 0.00040 0.00068 0.00047 -0.00023 -0.00044 0.00000 -0.00002 -0.00027 -0.00030 -0.00006 -0.00008 -0.00025 -0.00027 0.00005 0.00009 0.00035 0.00039 0.00009 0.00014 0.00030 0.00036 0.00002 -0.00012 0.00004 -0.00010 0.00006 -0.00009 0.00007 -0.00007 -0.00004 0.00010 -0.00008 0.00006 -0.00007 0.00008 -0.00012 0.00002 0.00005 0.00009 0.00002 0.00001 -0.00057 -0.00023 0.00004 0.00003 -0.00002 -0.00002 -0.00011 -0.00002 -0.00011 -0.00003 -0.00011 0.00000 -0.00012 -0.00001 -0.00007 -0.00004 -0.00009 -0.00004 -0.00006 -0.00005 -0.00008 -0.00005 -0.00007 0.00002 0.00001 -0.00001 0.00003 0.00004 0.00014 0.00004 -0.00015 0.00015 0.00004 -0.00016 0.00008 -0.00008 0.00002 0.00009 -0.00013 0.00005 0.00011 -0.00014 0.00005 0.00012 -0.00021 0.00010 -0.00004 0.00007 -0.00003 -0.00002 0.00006 -0.00004 -0.00006 0.00009 -0.00002 -0.00005 0.00008 -0.00003 -0.00004 -0.00003 0.00006 -0.00002 0.00000 0.00003 -0.00072 -0.00025 -0.00080 -0.00033 -0.00075 -0.00028 -0.00068 -0.00028 -0.00063 -0.00022 -0.00064 -0.00024 0.00084 0.00010 0.00033 -0.00041 -0.00066 -0.00007 -0.00014 0.00044 0.00041 0.00005 -0.00003 -0.00039 -0.00028 0.00004 0.00016 0.00048 -0.00046 -0.00040 0.00029 0.00034 -0.00022 -0.00018 0.00014 0.00019 0.00009 0.00023 -0.00050 -0.00036 -0.00003 0.00003 -0.00035 -0.00029 0.00013 0.00043 0.00007 0.00037 0.00005 0.00035 0.00000 0.00031 0.00006 -0.00024 -0.00007 -0.00037 0.00008 -0.00022 0.00002 -0.00028 0.00003 0.00005 -0.00006 -0.00009 -0.00121 -0.00065 0.00029 0.00031 0.00037 0.00038 -0.00025 0.00010 -0.00026 0.00011 -0.00025 0.00012 -0.00026 0.00013 0.00015 0.00006 0.00015 0.00006 0.00013 0.00006 0.00012 0.00006 0.00020 0.00008 -0.00023 -0.00025 0.00011 0.00008 0.00039 0.00025 -0.00066 0.00046 0.00029 -0.00078 0.00036 -0.00034 0.00000 0.00042 -0.00040 -0.00001 0.00037 -0.00044 0.00007 0.00044 -0.00052 0.00009 0.00010 0.00002 -0.00012 0.00010 0.00002 -0.00012 0.00009 0.00004 -0.00012 0.00008 0.00004 -0.00012 0.00013 0.00013 -0.00026 0.00013 0.00013 -0.00026 -0.00070 -0.00112 -0.00056 -0.00098 -0.00051 -0.00093 -0.00054 -0.00103 -0.00072 -0.00121 -0.00052 -0.00100 0.00007 -0.00041 0.00048 0.00000 0.00009 0.00038 -0.00031 -0.00002 -0.00029 -0.00047 0.00019 0.00001 0.00040 0.00051 -0.00007 0.00004 -0.00046 -0.00043 0.00002 0.00005 -0.00028 -0.00025 -0.00011 -0.00008 0.00014 0.00032 -0.00014 0.00003 0.00005 0.00017 -0.00005 0.00007 0.00014 0.00030 0.00011 0.00027 0.00011 0.00026 0.00008 0.00023 0.00002 -0.00014 -0.00016 -0.00032 0.00001 -0.00015 -0.00011 -0.00026 3.43425 3.43421 3.09423 3.09426 3.58472 3.58411 2.65265 2.65266 2.65268 2.65268 2.67073 2.06902 2.67071 2.06901 2.67073 2.06899 2.67072 2.06899 2.66588 2.06605 2.66588 2.06605 2.66591 2.06606 2.66590 2.06606 2.16544 1.85823 1.85792 1.85781 1.85829 1.84402 2.06074 2.06122 2.15952 2.06082 2.06125 2.15942 2.06097 2.10355 2.11822 2.06102 2.10352 2.11820 2.06095 2.10384 2.11795 2.06100 2.10377 2.11796 2.07309 2.10707 2.10299 2.07310 2.10708 2.10298 2.07311 2.10706 2.10299 2.07311 2.10706 2.10298 2.07242 2.07242 2.13826 2.07243 2.07244 2.13824 -2.70814 0.37311 -0.36703 2.71422 1.60412 -1.59781 -0.36770 2.71365 -2.70893 0.37242 1.60343 -1.59840 3.10824 -0.00173 0.03066 -3.07931 -3.10827 0.00156 -0.03071 3.07912 3.10824 -0.00159 0.03055 -3.07928 -3.10829 0.00152 -0.03061 3.07920 -0.00770 -3.14076 3.10199 -0.03107 -0.00763 -3.14067 3.10192 -0.03112 0.00780 3.14086 -3.10176 0.03130 0.00774 3.14079 -3.10179 0.03126 3.14108 -0.01400 -0.00902 3.11908 3.14102 -0.01403 -0.00910 3.11903 -3.14114 0.01395 0.00896 -3.11913 -3.14108 0.01397 0.00904 -3.11910 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000043 0.003461 0.001007 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.489469e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 3 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 4 5 6 7 8 10 9 11 12 18 13 19 14 20 15 21 16 22 17 23 16 24 17 25 1.8173 1.8173 1.6374 1.6375 1.8976 1.897 1.4036 1.4036 1.4035 1.4035 1.4134 1.0948 1.4134 1.0948 1.4134 1.0948 1.4134 1.0948 1.4106 1.0933 1.4106 1.0933 1.4107 1.0933 1.4107 1.0933 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 4 4 4 5 5 6 3 3 8 3 3 9 6 6 12 7 7 13 6 6 14 7 7 15 8 8 16 9 9 17 10 10 16 11 11 17 1 1 12 2 2 13 3 3 3 3 3 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 6 7 6 7 7 8 10 10 9 11 11 12 18 18 13 19 19 14 20 20 15 21 21 16 22 22 17 23 23 16 24 24 17 25 25 12 14 14 13 15 15 124.0591 106.4643 106.4643 106.4591 106.4658 105.6504 118.0494 118.0851 123.7691 118.0496 118.0842 123.7704 118.0644 120.544 121.3653 118.0642 120.5453 121.3645 118.0622 120.5664 121.3452 118.0616 120.5672 121.3453 118.7739 120.7252 120.4991 118.7739 120.7256 120.4987 118.7754 120.7232 120.4996 118.7758 120.7234 120.4989 118.7333 118.7339 122.5283 118.7339 118.7344 122.5272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 4 4 5 5 7 7 4 4 5 5 6 6 3 3 10 10 3 3 8 8 3 3 11 11 3 3 9 9 6 6 18 18 7 7 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 8 10 8 10 8 10 9 11 9 11 9 11 12 18 12 18 14 20 14 20 13 19 13 19 15 21 15 21 16 22 16 22 17 23 17 23 16 24 16 24 17 25 17 25 1 14 1 14 2 15 2 15 1 12 1 12 2 13 2 -155.1248 21.4415 -20.9971 155.5691 91.9388 -91.4949 -21.0369 155.5395 -155.1692 21.4072 91.8995 -91.5241 178.0849 -0.0756 1.7294 -176.4311 -178.0958 0.0676 -1.7415 176.4218 178.1055 -0.0643 1.7394 -176.4304 -178.1144 0.0578 -1.7495 176.4228 -0.4146 -179.9276 177.73 -1.783 -0.4206 -179.9325 177.7334 -1.7784 0.4385 179.9398 -177.7098 1.7915 0.4405 179.9443 -177.7169 1.7869 179.9626 -0.8198 -0.5233 178.6943 179.9611 -0.8192 -0.5259 178.6938 -179.9749 0.8075 0.5226 -178.695 -179.9713 0.809 0.5238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 279.09819999999985 AuxInfo=1/0/N:12,14,13,15,8,10,9,11,16,17,6,7,1,2,4,5,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:25ClClSO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7;s6;s7;s8;s9;s10;s11;s1s12s14;s2s13s15;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.147407 0.000000 6.256522 6.256558 0.000000 6.812179 6.843038 1.456158 0.000000 6.873406 6.781327 1.457336 2.520227 0.000000 4.510685 7.007150 1.745839 2.569347 2.614712 0.000000 7.021452 4.483810 1.772749 2.614731 2.569298 2.855458 0.000000 4.000029 7.499364 2.725580 3.820513 2.973263 1.394648 3.649502 0.000000 7.499289 4.000055 2.725531 2.945527 3.799322 3.630778 1.381464 4.643476 0.000000 4.000023 7.498278 2.725514 2.917734 3.863636 1.394994 3.648781 2.415901 3.964702 0.000000 7.498210 4.000058 2.725571 3.842180 2.889727 3.630007 1.381665 3.964704 2.415901 4.642091 0.000000 2.703316 8.396581 4.023725 4.950182 4.351364 2.415831 4.862471 1.394856 5.698928 2.789659 5.160542 0.000000 8.396518 2.703353 4.023703 4.321799 4.924295 4.845996 2.392625 5.698954 1.394855 5.160554 2.789687 6.679809 0.000000 2.703324 8.395737 4.023818 4.292056 5.002337 2.416200 4.862073 2.789873 5.160987 1.394937 5.697659 2.416101 6.226903 0.000000 8.395671 2.703346 4.023847 4.976507 4.262017 4.845545 2.392879 5.161002 2.789844 5.697657 1.394936 6.226905 2.416101 6.678615 0.000000 1.720928 8.810697 4.535595 5.139742 5.198641 2.789757 5.366997 2.416051 5.917391 2.415951 5.916434 1.394948 6.911522 1.394907 6.910824 0.000000 8.810685 1.720921 4.535639 5.169415 5.110189 5.350991 2.762890 5.917477 2.416035 5.916478 2.416034 6.911588 1.394910 6.910866 1.394985 7.358205 0.000000 4.844610 7.418285 2.890201 4.182831 2.621646 2.166919 3.692846 1.086392 4.893962 3.408425 3.675413 2.141304 5.864432 3.876075 4.893848 3.392204 5.864498 0.000000 7.415170 4.846017 2.886316 2.593729 4.164305 3.671750 2.162251 4.890154 1.085511 3.672033 3.406320 5.860784 2.142684 4.890762 3.875213 5.861092 3.392717 5.319500 0.000000 4.843202 7.416024 2.892351 2.575393 4.216518 2.168621 3.692673 3.409218 3.675022 1.086373 4.893182 3.875793 4.892431 2.139892 5.863057 3.391160 5.862730 4.321303 3.106302 0.000000 7.412752 4.844345 2.889010 4.197826 2.547844 3.671616 2.163932 3.671640 3.407199 4.889443 1.085434 4.889251 3.874925 5.859417 2.141022 5.859294 3.391596 3.106311 4.316305 5.320264 0.000000 2.866403 8.951328 4.872008 5.905718 4.959650 3.395532 5.637403 2.146431 6.567335 3.876653 5.718150 1.087069 7.465591 3.406501 6.730765 2.163367 7.538164 2.448426 6.827978 4.962833 5.289785 0.000000 8.950947 2.866505 4.871844 4.930143 5.880955 5.622198 3.374750 6.567132 2.146315 5.717912 3.876593 7.465320 1.086983 6.730472 3.406455 7.537794 2.163289 6.831416 2.451120 5.292281 4.961870 8.295863 0.000000 2.866499 8.949462 4.871915 4.900594 5.955456 3.395784 5.636445 3.876690 5.717962 2.146404 6.565469 3.406388 6.729982 1.086894 7.463609 2.163258 7.536552 4.962937 5.291212 2.446232 6.826119 4.313701 7.084503 0.000000 8.949192 2.866579 4.872043 5.930924 4.870692 5.621347 3.375079 5.717868 3.876788 6.565419 2.146475 6.729821 3.406518 7.463503 1.087022 7.536361 2.163450 5.293683 4.962193 6.829752 2.448709 7.084607 4.313801 8.293213 0.000000 0.6081709 0.1621453 0.1447644 -9.99077 -9.98817 -9.95476 -9.95111 -9.94789 -9.94784 -9.94437 -9.94428 -9.94330 -9.94326 -9.94114 -9.94111 -9.21204 -9.20992 -7.92281 -7.03743 -7.03532 -7.02404 -7.02315 -7.02190 -7.02105 -5.94272 -5.93947 -5.93800 -1.08320 -0.96146 -0.85919 -0.85763 -0.81564 -0.80913 -0.74114 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163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73104 -100.72890 -88.31981 -18.74601 -18.74584 -9.99077 -9.98817 -9.95476 -9.95111 -9.94789 -9.94784 -9.94437 -9.94428 -9.94330 -9.94326 -9.94114 -9.94111 -9.21204 -9.20992 -7.92281 -7.03743 -7.03532 -7.02404 -7.02315 -7.02190 -7.02105 -5.94272 -5.93947 -5.93800 -1.08320 -0.96146 -0.85919 -0.85763 -0.81564 -0.80913 -0.74114 -0.72449 -0.72344 -0.71288 -0.64142 -0.59926 -0.59623 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5.067549 3.943883 6.020857 3.435178 5.426709 0.000000 4.977149 7.658608 2.945926 2.617990 4.406934 2.175189 3.809928 3.457692 3.813799 1.094800 5.027500 3.943927 5.059295 2.192318 6.026401 3.435067 6.009627 4.344525 3.243989 0.000000 7.660254 4.977122 2.945468 4.406381 2.617098 3.810499 2.175163 3.815104 3.457657 5.027931 1.094790 5.060913 3.943910 6.027273 2.192313 6.010987 3.435069 3.245495 4.344489 5.418146 0.000000 2.912975 9.250464 5.025991 6.188356 5.069858 3.416769 5.824619 2.184495 6.775537 3.943143 5.921514 1.093277 7.698067 3.458705 6.958701 2.179590 7.750360 2.542020 7.021744 5.036903 5.502882 0.000000 9.249851 2.912958 5.025427 5.069615 6.188138 5.823784 3.416749 6.775229 2.184499 5.920066 3.943131 7.697761 1.093275 6.957411 3.458695 7.749603 2.179585 7.021834 2.542006 5.500962 5.036885 8.549426 0.000000 2.913019 9.238939 5.026495 5.072954 6.190324 3.416744 5.819729 3.943106 5.920575 2.184480 6.764722 3.458709 6.954555 1.093281 7.685271 2.179618 7.740619 5.036895 5.508107 2.541650 7.009557 4.352474 7.348697 0.000000 9.240108 2.912997 5.025910 6.189794 5.072285 5.819702 3.416714 5.921303 3.943084 6.764415 2.184484 6.955666 3.458697 7.685418 1.093280 7.741389 2.179613 5.509135 5.036867 7.008783 2.541652 7.350269 4.352462 8.533717 0.000000 0.5635405 0.1518635 0.1358322 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= 193 193 193 193 193 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 8515 NPrTT= 41994 LenC2= 7182 LenP2D= 22647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.25D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 191 191 191 191 191 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1928.87051916167 -1928.86686883549 0.003650326175 -1929.29331242815 -0.426443592657 -1929.29614658804 -0.002834159885 -1929.41557139205 -0.119424804017 -1929.42297299708 -0.007401605029 -1929.42430796340 -0.001334966315 -1929.42438620522 -0.000078241824 -1929.42439012576 -0.000003920538 -1929.42439060773 -0.000000481966 -1929.42422874010 0.000161867622 -1929.42422919221 -0.000000452106 -1929.42422906517 0.000000127043 -1929.42422922862 -0.000000163450 -1929.42422923197 -0.000000003350 -1929.42422923263 -0.000000000663 -1929.42422923273 -0.000000000103 -1929.42422923267 0.000000000061 -1929.42422923271 -0.000000000036 -1929.42422923 19 1.925044651337e+03 -7.517452871240e+03 2.182241805981e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283370. IVT= 153420 IEndB= 153420 NGot= 939524096 MDV= 693937587 LenX= 693937587 LenY= 693893046 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.75892010e-02 1.80872753e+00 -4.38322397e-04 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 17 17 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.034264965 0.024779322 0.000034001 -0.034502478 0.025073218 -0.000041829 -0.008582029 0.099728014 0.001408002 0.001495943 -0.087530558 -0.158291839 -0.001456454 -0.086726805 0.156902808 0.034659635 0.034489097 0.002742857 -0.010076852 0.019943090 -0.002809384 -0.003508238 -0.000990988 0.009371135 -0.003244910 0.003966297 -0.015167702 -0.003466140 -0.001065617 -0.009867010 -0.003319913 0.004020448 0.015743145 0.002754124 0.001253430 0.011730944 -0.004118443 0.002076428 -0.013339013 0.002308235 0.001148897 -0.011244922 -0.003759007 0.002038176 0.012867332 -0.021554765 -0.015846261 0.000164818 0.021863879 -0.016212301 -0.000080329 -0.003405446 -0.004493193 0.004053017 0.003765922 -0.004818907 -0.003996386 -0.003384832 -0.004758888 -0.003677319 0.003736100 -0.005118373 0.003629278 0.003253337 0.002165581 0.003412626 -0.003520115 0.002350478 -0.003412016 0.003229744 0.002192779 -0.003521384 -0.003432262 0.002336637 0.003389170 0.158291839 0.033580582 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1929.50115420575 -1929.50123207638 -0.000077870631 -1929.50119527285 0.000036803533 -1929.50123889875 -0.000043625907 -1929.50124053342 -0.000001634662 -1929.50115368603 0.000086847388 -1929.50115358729 0.000000098742 -1929.50115326044 0.000000326850 -1929.50115410734 -0.000000846910 -1929.50115412179 -0.000000014443 -1929.50115412259 -0.000000000806 -1929.50115412278 -0.000000000185 -1929.50115412282 -0.000000000038 -1929.50115412287 -0.000000000052 -1929.50115412 14 1.922882165075e+03 -7.405481350730e+03 2.127871720659e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283370. IVT= 153420 IEndB= 153420 NGot= 939524096 MDV= 693937587 LenX= 693937587 LenY= 693893046 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= 22155 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.725842 -100.725826 -88.303575 -18.770313 -18.770311 -9.998962 -9.998947 -9.974767 -9.974750 -9.955962 -9.955955 -9.955909 -9.955893 -9.953114 -9.953105 -9.953094 -9.953082 -9.204830 -9.204813 -7.895555 -7.030716 -7.030699 -7.016884 -7.016867 -7.016345 -7.016328 -5.915409 -5.913447 -5.912688 -0.975180 -0.885010 -0.842003 -0.841843 -0.796589 -0.793868 -0.725907 -0.725602 -0.725259 -0.703841 -0.644962 -0.599999 -0.597665 -0.577926 -0.556616 -0.518859 -0.489669 -0.463476 -0.457201 -0.452505 -0.443498 -0.431619 -0.430773 -0.423671 -0.421728 -0.399751 -0.385650 -0.381550 -0.368914 -0.367869 -0.355862 -0.354895 -0.323608 -0.317022 -0.290691 -0.290566 -0.272564 -0.271317 -0.259830 -0.256922 -0.253226 -0.247238 -0.246632 -0.239796 -0.100918 -0.086100 -0.080489 -0.077789 -0.077587 -0.035915 -0.035311 -0.018603 -0.009466 -0.000517 0.055632 0.065739 0.085319 0.091149 0.110633 0.115590 0.122338 0.135671 0.138052 0.155948 0.170874 0.176101 0.176521 0.178351 0.188068 0.228021 0.234096 0.249788 0.256719 0.271402 0.275712 0.288250 0.297828 0.302697 0.306781 0.309295 0.315112 0.316434 0.329478 0.345143 0.346080 0.353591 0.360396 0.363277 0.367348 0.378268 0.378753 0.381741 0.391286 0.394271 0.400493 0.415257 0.415656 0.419094 0.446448 0.460921 0.463111 0.473801 0.483869 0.506606 0.537537 0.568225 0.571371 0.574558 0.587749 0.589016 0.591129 0.597998 0.610355 0.658776 0.664299 0.665323 0.672235 0.678778 0.701135 0.706510 0.731679 0.732152 0.764071 0.766339 0.779414 0.788727 0.794931 0.836388 0.839353 0.875016 0.875800 0.896617 0.943226 0.954914 0.959882 0.969062 0.978727 1.005999 1.011986 1.014071 1.084935 1.105981 1.133500 1.144230 1.186703 1.196274 1.295650 1.317429 1.398419 1.415130 1.428936 1.509472 5.054321 5.101192 5.165612 5.852374 5.852727 5.884077 5.885290 5.886617 5.888066 7.443000 8.780094 8.781119 22.209500 22.249940 22.463773 22.490211 22.528519 22.530818 22.582487 22.603857 22.648671 22.653663 22.724577 22.743202 41.428384 41.437896 191.702862 217.679002 217.681270 137.016878 137.016878 121.098008 29.119048 29.119122 15.956760 15.956792 15.952581 15.954413 15.954085 15.954202 15.955474 15.955480 15.954237 15.954310 15.955595 15.955779 21.398110 21.398110 18.406178 20.478935 20.478936 20.497570 20.497570 20.497816 20.497816 17.468101 17.474516 17.475980 2.572026 2.830950 1.809351 1.793245 2.347485 2.324003 2.328450 1.634144 1.633315 2.099945 2.555441 1.495254 1.498644 1.758012 1.648397 1.283507 1.780875 1.466787 1.398171 1.807036 1.670233 1.515029 1.872044 1.188387 1.186025 2.516312 1.175386 1.143482 1.903841 1.896557 1.374470 1.453035 1.668771 1.748522 2.395383 2.393438 1.140311 1.190718 2.128495 1.872263 1.861344 2.246377 2.337695 2.098648 1.957252 1.363044 1.691394 1.476878 2.959069 2.713705 2.688890 2.669371 2.649266 2.825554 1.808494 1.858112 1.320270 1.406760 1.278663 1.324614 1.290298 1.386634 1.615390 1.570895 1.193482 1.414469 1.276167 0.879297 1.010358 1.323933 1.380180 1.271851 1.317344 1.475824 1.547450 1.449934 1.582554 1.640428 1.511038 1.462148 1.708691 1.635889 1.762821 1.603865 1.619935 1.824582 2.039976 1.663821 2.104373 2.414212 1.712772 1.555680 2.122130 1.998879 2.277483 2.148490 1.973154 1.579569 1.662735 1.581461 1.807945 2.617559 2.593578 2.633902 1.927099 2.759111 2.376450 3.446693 3.244703 2.319727 2.303639 2.350569 2.669995 2.910549 2.724415 3.231340 2.362358 2.958642 2.760233 2.624163 2.884403 2.542123 3.030366 2.432352 2.581678 2.969805 2.712707 2.677470 2.743803 2.700274 2.735203 2.823582 3.001788 3.107976 3.016445 2.991219 3.406272 3.089869 3.079878 3.142759 3.587461 3.669445 2.620703 2.503896 2.821962 2.815681 2.871795 2.711369 3.175564 4.719125 2.978279 4.716567 13.876326 13.813089 13.879105 16.518157 16.517992 16.513901 16.513764 16.579591 16.579401 29.813830 34.858058 34.848844 57.409249 57.404862 57.407159 57.405150 57.407139 57.407991 57.396580 57.395815 57.394455 57.396023 57.383755 57.383761 105.855809 105.853152 495.484761 561.911800 561.914618 1.922882165075D+03 PT1462.100S 2017-04-14T08:53:32.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl S O O C C C C C C C C C C C C H H H H H H H H 0.024719 0.022054 1.025224 -0.563269 -0.563462 -0.108204 -0.094019 -0.231339 -0.237022 -0.218623 -0.223432 -0.168827 -0.171833 -0.169876 -0.172916 -0.167804 -0.170620 0.279629 0.282381 0.280666 0.283488 0.265873 0.265440 0.266150 0.265622 0.00000 -9.99896 -9.99895 -9.97477 -9.97475 -9.95596 -9.95596 -9.95591 -9.95589 -9.95311 -9.95310 -9.95309 -9.95308 -9.20483 -9.20481 -7.89555 -7.03072 -7.03070 -7.01688 -7.01687 -7.01634 -7.01633 -5.91541 -5.91345 -5.91269 -0.97518 -0.88501 -0.84200 -0.84184 -0.79659 -0.79387 -0.72591 -0.72560 -0.72526 -0.70384 -0.64496 -0.60000 -0.59766 -0.57793 -0.55662 -0.51886 -0.48967 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74384 1.22401 0.97470 1.01029 1.09064 0.92825 1.78850 1.79533 1.80356 0.22850 0.22815 0.22708 0.74109 0.82610 0.93548 0.68995 0.82984 0.96303 0.74384 1.22401 0.97470 1.01029 1.09064 0.92825 1.78856 1.79527 1.80356 0.22850 0.22815 0.22708 0.74185 0.82535 0.93549 0.69117 0.82858 0.96302 0.74101 1.22740 0.97769 1.00505 1.12293 0.65401 1.79792 1.79727 1.79658 0.20942 0.20932 0.20763 0.70939 0.70014 0.71049 0.50436 0.49322 0.26366 1.13286 0.85891 0.97910 1.01621 1.25521 1.14028 0.86489 0.50169 0.45732 0.32308 1.13286 0.85891 0.97910 1.01620 1.25519 1.14046 0.86473 0.50171 0.45744 0.32299 1.17446 0.81391 0.74646 0.56489 0.80494 0.81748 0.94432 0.08298 0.13876 -0.02609 1.17446 0.81391 0.74646 0.56483 0.80521 0.81748 0.94437 0.08360 0.13787 -0.02585 1.17439 0.81407 0.75701 0.54017 0.85762 0.80741 0.94597 0.06427 0.12933 0.13745 1.17439 0.81407 0.75701 0.54013 0.85716 0.80789 0.94594 0.06498 0.12863 0.13734 1.17439 0.81407 0.75702 0.53977 0.85766 0.80722 0.94610 0.06458 0.12840 0.13756 1.17439 0.81407 0.75703 0.53977 0.85716 0.80769 0.94613 0.06515 0.12770 0.13765 1.17439 0.81410 0.75581 0.52075 0.86468 0.81622 0.93171 0.08331 0.15038 0.07387 1.17439 0.81410 0.75581 0.52076 0.86426 0.81664 0.93173 0.08385 0.14976 0.07393 1.17439 0.81410 0.75582 0.52072 0.86459 0.81645 0.93157 0.08301 0.15132 0.07329 1.17439 0.81410 0.75582 0.52073 0.86420 0.81685 0.93155 0.08369 0.15067 0.07321 1.17453 0.81399 0.75564 0.63670 0.77618 0.79487 0.95574 0.05567 0.14898 -0.01077 1.17453 0.81399 0.75564 0.63671 0.77634 0.79471 0.95575 0.05651 0.14813 -0.01075 0.50567 0.20803 0.50567 0.20804 0.50574 0.20836 0.50573 0.20830 0.50941 0.22160 0.50941 0.22159 0.50941 0.22162 0.50941 0.22162 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl S O O C C C C C C C C C C C C H H H H H H H H -0.028326 -0.028288 0.872522 -0.529563 -0.529591 -0.062105 -0.062340 -0.227675 -0.227541 -0.226771 -0.226737 -0.185221 -0.185218 -0.185247 -0.185213 -0.101524 -0.101557 0.286304 0.286291 0.285901 0.285971 0.268992 0.268992 0.268971 0.268973 0.00000 1.66542739e-03 1.63181635e+00 -3.59440783e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0042 4.1477 -0.0009 4.1477 -121.7737 -141.2372 -108.2157 -0.0223 0.0234 0.0017 1.9685 -17.4950 15.5265 -0.0223 0.0234 0.0017 -0.6788 -10.2056 -0.0114 -0.1289 -31.5104 0.0278 -0.1431 7.3031 0.0009 -0.2563 -7770.5567 -1742.4411 -693.1482 4.0788 -6.0308 4.0341 0.1612 -5.1337 0.1831 -1563.0728 -1219.1452 -447.3316 0.0627 -2.2241 1.0716 0 -1929.5011541 4.069E-9 1.051E-4 1.4635036,-13.0071089,11.5436053,-0.0165987,0.0174175,0.0012298 C01 [X(C12H8Cl2O2S1)] 0.0016654 1.6318164 -0.0003594 @ 0.000054536 0.000036725 -0.000000203 -0.000061392 0.000043933 -0.000000312 0.000109844 0.000056092 0.000014243 -0.000023733 0.000030436 0.000028917 0.000023881 0.000033856 -0.000041800 -0.000402517 -0.000233250 0.000027511 0.000341456 -0.000193010 -0.000030536 0.000223039 0.000117212 0.000007061 -0.000253491 0.000157642 -0.000022517 0.000235380 0.000120791 -0.000010276 -0.000269581 0.000161184 0.000028327 -0.000124095 -0.000070300 0.000042224 0.000126668 -0.000081597 -0.000045484 -0.000115613 -0.000080513 -0.000041826 0.000118167 -0.000086122 0.000042079 0.000027678 0.000003382 -0.000001951 -0.000017600 -0.000002381 0.000005438 -0.000030513 -0.000015426 0.000011897 0.000032609 -0.000019338 -0.000013344 -0.000039950 -0.000021881 -0.000012353 0.000046679 -0.000025907 0.000013184 0.000008570 0.000017080 0.000006478 -0.000009164 0.000016777 -0.000007427 0.000009210 0.000017952 -0.000005558 -0.000010068 0.000016662 0.000006229 279.09819999999985 AuxInfo=1/0/N:12,14,13,15,8,10,9,11,16,17,6,7,1,2,4,5,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:25ClClSO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7;s6;s7;s8;s9;s10;s11;s1s12s14;s2s13s15;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000006625 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H8Cl2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.09819999999985 0 1 AuxInfo=1/0/N:12,14,13,15,8,10,9,11,16,17,6,7,1,2,4,5,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:25ClClSO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7;s6;s7;s8;s9;s10;s11;s1s12s14;s2s13s15;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21037.inp" -scrdir="/scratch/" chk=000006625-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 000006625 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 35 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 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 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| 0.000401 0.000105 0.014221 0.005841 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.977705e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1425.2263589807 210 476 210 73 73 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.09819999999985 AuxInfo=1/0/N:12,14,13,15,8,10,9,11,16,17,6,7,1,2,4,5,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:25ClClSO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7;s6;s7;s8;s9;s10;s11;s1s12s14;s2s13s15;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.474441 0.000000 6.467026 6.466367 0.000000 7.094541 7.093629 1.637431 0.000000 7.094049 7.094084 1.637458 2.892348 0.000000 4.570088 7.249146 1.897592 2.836069 2.835997 0.000000 7.249800 4.570037 1.896971 2.835553 2.835602 3.023492 0.000000 4.100225 7.747754 2.841773 4.081670 3.081885 1.403565 3.800648 0.000000 7.747748 4.100196 2.841201 3.081549 4.081395 3.800156 1.403544 4.811388 0.000000 4.100260 7.740145 2.842290 3.084562 4.083463 1.403567 3.796521 2.475890 4.120213 0.000000 7.741324 4.100237 2.841695 4.082920 3.083837 3.796719 1.403538 4.121085 2.475860 4.803096 0.000000 2.785204 8.664996 4.159558 5.210038 4.470596 2.415447 5.026870 1.413419 5.885494 2.850066 5.334338 0.000000 8.664817 2.785178 4.158958 4.470267 5.209732 5.026215 2.415427 5.885406 1.413420 5.333183 2.850054 6.886885 0.000000 2.785229 8.658007 4.159901 4.472707 5.211261 2.415423 5.023649 2.850024 5.335678 1.413422 5.876665 2.473857 6.421608 0.000000 8.658916 2.785205 4.159283 5.210749 4.472088 5.023530 2.415394 5.336267 2.850001 5.876248 1.413425 6.422507 2.473845 6.877216 0.000000 1.817314 9.057083 4.649771 5.339256 5.338854 2.752782 5.505115 2.430465 6.075953 2.430504 6.070170 1.410647 7.092097 1.410668 7.087004 0.000000 9.057364 1.817276 4.649148 5.338440 5.338812 5.504649 2.752769 6.076138 2.430465 6.069271 2.430514 7.092479 1.410646 7.086433 1.410670 7.516461 0.000000 4.977357 7.671721 2.944646 4.403383 2.612549 2.174971 3.816703 1.094827 5.037244 3.457561 3.819954 2.192549 6.038449 3.943911 5.068426 3.435190 6.021391 0.000000 7.671294 4.977318 2.944234 2.612406 4.403304 3.816088 2.174959 5.037004 1.094818 3.818892 3.457528 6.038190 2.192534 5.067549 3.943882 6.020857 3.435178 5.426708 0.000000 4.977148 7.658608 2.945926 2.617990 4.406933 2.175189 3.809928 3.457692 3.813799 1.094799 5.027500 3.943927 5.059296 2.192317 6.026400 3.435067 6.009628 4.344524 3.243990 0.000000 7.660255 4.977121 2.945469 4.406382 2.617098 3.810499 2.175164 3.815104 3.457657 5.027931 1.094791 5.060913 3.943910 6.027274 2.192313 6.010988 3.435069 3.245495 4.344489 5.418147 0.000000 2.912975 9.250463 5.025992 6.188356 5.069859 3.416769 5.824619 2.184496 6.775537 3.943143 5.921514 1.093277 7.698068 3.458705 6.958701 2.179591 7.750360 2.542020 7.021744 5.036903 5.502882 0.000000 9.249851 2.912958 5.025428 5.069615 6.188137 5.823784 3.416749 6.775229 2.184499 5.920066 3.943130 7.697761 1.093275 6.957411 3.458694 7.749603 2.179585 7.021834 2.542007 5.500963 5.036885 8.549427 0.000000 2.913019 9.238938 5.026495 5.072953 6.190324 3.416743 5.819728 3.943106 5.920575 2.184480 6.764721 3.458709 6.954555 1.093281 7.685270 2.179617 7.740619 5.036895 5.508107 2.541650 7.009557 4.352474 7.348697 0.000000 9.240107 2.912998 5.025909 6.189793 5.072284 5.819702 3.416714 5.921303 3.943083 6.764415 2.184484 6.955666 3.458697 7.685417 1.093280 7.741389 2.179613 5.509135 5.036867 7.008783 2.541651 7.350269 4.352462 8.533717 0.000000 C12H8Cl2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.09819999999985 AuxInfo=1/0/N:12,14,13,15,8,10,9,11,16,17,6,7,1,2,4,5,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:25ClClSO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7;s6;s7;s8;s9;s10;s11;s1s12s14;s2s13s15;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.5635405 0.1518635 0.1358322 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= 8515 NPrTT= 41994 LenC2= 7182 LenP2D= 22647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.25D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 191 191 191 191 191 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1928.93102499431 -1928.51196411154 0.419060882771 -1929.15411435682 -0.642150245284 -1928.87573520496 0.278379151860 -1929.48505082044 -0.609315615477 -1929.49455227117 -0.009501450736 -1929.50062427591 -0.006072004736 -1929.50120245567 -0.000578179763 -1929.50123782669 -0.000035371015 -1929.50123903282 -0.000001206135 -1929.50124038083 -0.000001348010 -1929.50115367881 0.000086702018 -1929.50115404394 -0.000000365123 -1929.50115378141 0.000000262528 -1929.50115408734 -0.000000305930 -1929.50115409202 -0.000000004680 -1929.50115409563 -0.000000003612 -1929.50115409587 -0.000000000236 -1929.50115409584 0.000000000027 -1929.50115409590 -0.000000000055 -1929.50115410 20 1.922882166750e+03 -7.405481450484e+03 2.127871770658e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283710. IVT= 153760 IEndB= 153760 NGot= 939524096 MDV= 693937247 LenX= 693937247 LenY= 693892706 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= 22155 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250137661. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.28D-14 1.28D-09 XBig12= 4.23D+02 8.30D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.28D-14 1.28D-09 XBig12= 1.97D+02 4.60D+00. 75 vectors produced by pass 2 Test12= 1.28D-14 1.28D-09 XBig12= 1.56D+00 2.08D-01. 75 vectors produced by pass 3 Test12= 1.28D-14 1.28D-09 XBig12= 4.65D-03 1.06D-02. 69 vectors produced by pass 4 Test12= 1.28D-14 1.28D-09 XBig12= 1.30D-06 1.27D-04. 16 vectors produced by pass 5 Test12= 1.28D-14 1.28D-09 XBig12= 2.93D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 1.28D-14 1.28D-09 XBig12= 9.19D-14 3.80D-08. 1 vectors produced by pass 7 Test12= 1.28D-14 1.28D-09 XBig12= 3.33D-16 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 6.01D-15 Solved reduced A of dimension 389 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.976 -0.006 135.223 -0.166 -0.023 159.701 368.913 -0.017 260.530 -0.520 -0.078 417.181 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1502.100S 2017-04-14T11:45:28.000+02:00 -100.72584 -100.72583 -88.30358 -18.77031 -18.77031 -9.99896 -9.99895 -9.97477 -9.97475 -9.95596 -9.95596 -9.95591 -9.95589 -9.95311 -9.95310 -9.95309 -9.95308 -9.20483 -9.20481 -7.89555 -7.03072 -7.03070 -7.01688 -7.01687 -7.01634 -7.01633 -5.91541 -5.91345 -5.91269 -0.97518 -0.88501 -0.84200 -0.84184 -0.79659 -0.79387 -0.72591 -0.72560 -0.72526 -0.70384 -0.64496 -0.60000 -0.59766 -0.57793 -0.55662 -0.51886 -0.48967 -0.46348 -0.45720 -0.45250 -0.44350 -0.43162 -0.43077 -0.42367 -0.42173 -0.39975 -0.38565 -0.38155 -0.36891 -0.36787 -0.35586 -0.35489 -0.32361 -0.31702 -0.29069 -0.29057 -0.27256 -0.27132 -0.25983 -0.25692 -0.25323 -0.24724 -0.24663 -0.23980 -0.10092 -0.08610 -0.08049 -0.07779 -0.07759 -0.03591 -0.03531 -0.01860 -0.00947 -0.00052 0.05563 0.06574 0.08532 0.09115 0.11063 0.11559 0.12234 0.13567 0.13805 0.15595 0.17087 0.17610 0.17652 0.17835 0.18807 0.22802 0.23410 0.24979 0.25672 0.27140 0.27571 0.28825 0.29783 0.30270 0.30678 0.30930 0.31511 0.31643 0.32948 0.34514 0.34608 0.35359 0.36040 0.36328 0.36735 0.37827 0.37875 0.38174 0.39129 0.39427 0.40049 0.41526 0.41566 0.41909 0.44645 0.46092 0.46311 0.47380 0.48387 0.50661 0.53754 0.56822 0.57137 0.57456 0.58775 0.58902 0.59113 0.59800 0.61035 0.65878 0.66430 0.66532 0.67223 0.67878 0.70113 0.70651 0.73168 0.73215 0.76407 0.76634 0.77941 0.78873 0.79493 0.83639 0.83935 0.87502 0.87580 0.89662 0.94323 0.95491 0.95988 0.96906 0.97873 1.00600 1.01199 1.01407 1.08494 1.10598 1.13350 1.14423 1.18670 1.19627 1.29565 1.31743 1.39842 1.41513 1.42894 1.50947 5.05432 5.10119 5.16561 5.85237 5.85273 5.88408 5.88529 5.88662 5.88807 7.44300 8.78009 8.78112 22.20950 22.24994 22.46377 22.49021 22.52852 22.53082 22.58249 22.60386 22.64867 22.65366 22.72458 22.74320 41.42838 41.43790 191.70286 217.67900 217.68127 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl S O O C C C C C C C C C C C C H H H H H H H H -0.028325 -0.028288 0.872522 -0.529563 -0.529591 -0.062107 -0.062338 -0.227675 -0.227543 -0.226769 -0.226738 -0.185222 -0.185218 -0.185246 -0.185213 -0.101525 -0.101557 0.286304 0.286292 0.285901 0.285972 0.268992 0.268992 0.268970 0.268973 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl S O O C C C C C C C C C C C C -0.028325 -0.028288 0.872522 -0.529563 -0.529591 -0.062107 -0.062338 0.058629 0.058749 0.059132 0.059233 0.083771 0.083774 0.083724 0.083760 -0.101525 -0.101557 0.00000 -5.93802860e-04 -1.63181622e+00 -2.72446459e-04 2.38976408e+02 -5.88860349e-03 1.35223031e+02 -1.65625331e-01 -2.26706168e-02 1.59700812e+02 -9.2208 -7.5227 -3.4766 0.0021 0.0023 0.0027 21.8849 24.0692 39.8239 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8848 24.0622 39.7045 78.2415 106.6301 118.7112 142.1496 205.4005 205.9087 236.4209 263.4511 264.3190 299.0304 328.2083 382.9700 398.3965 399.7213 409.1204 410.4568 458.9535 479.2145 512.9086 536.8488 611.0853 612.6805 697.0521 697.8807 706.7367 710.5599 785.9006 831.9517 836.1204 836.6252 842.0486 927.3389 956.9813 960.7951 970.2713 974.3754 981.4611 986.9742 1045.5719 1051.4702 1064.8372 1066.4099 1100.8590 1107.2410 1170.8390 1175.7291 1278.3528 1281.3524 1375.6426 1378.2218 1380.9412 1384.4922 1448.9852 1451.8773 1567.5761 1568.4513 1595.6085 1599.5743 3155.2129 3155.3588 3157.0288 3157.1905 3177.6993 3177.9366 3180.2123 3180.6139 18.7034 3.7756 4.2026 10.3696 11.6600 9.0745 10.4962 13.6858 14.5744 11.4006 8.0766 8.0466 8.5623 4.7404 11.4255 11.3463 6.7223 2.8894 2.9261 8.0083 3.8623 3.4897 7.2030 7.1008 7.1511 4.9250 6.9716 4.0725 5.1702 14.2315 1.2417 1.2500 1.4393 1.4693 16.4560 1.3434 1.3613 1.3727 1.3698 7.1593 6.3023 2.5848 2.6611 3.2577 3.2170 1.3119 1.3247 1.1295 1.1282 1.2335 1.2332 2.9438 3.1890 11.3941 8.8138 2.1451 2.1421 6.1746 6.1165 8.2418 8.2235 1.0895 1.0898 1.0894 1.0897 1.0961 1.0962 1.0972 1.0974 0.0053 0.0013 0.0039 0.0374 0.0781 0.0753 0.1250 0.3402 0.3641 0.3754 0.3303 0.3312 0.4511 0.3009 0.9873 1.0611 0.6328 0.2849 0.2905 0.9939 0.5226 0.5409 1.2231 1.5623 1.5816 1.4099 2.0005 1.1985 1.5380 5.1789 0.5064 0.5149 0.5936 0.6138 8.3378 0.7249 0.7404 0.7614 0.7662 4.0632 3.6171 1.6649 1.7334 2.1764 2.1555 0.9367 0.9568 0.9123 0.9189 1.1877 1.1929 3.2822 3.5689 12.8021 9.9539 2.6535 2.6604 8.9395 8.8653 12.3630 12.3970 6.3908 6.3928 6.3973 6.3999 6.5211 6.5229 6.5382 6.5408 0.0005 0.0000 0.0020 3.0252 6.0558 0.6440 0.0001 7.8557 1.3437 0.0001 0.4382 4.7567 4.3803 0.0000 17.7786 81.2734 0.4890 0.0000 0.0448 3.6671 5.6878 64.0083 125.3753 0.0000 0.8829 26.7809 11.9539 0.0018 59.1145 127.5379 0.0064 2.2040 30.2244 56.2545 69.2800 0.0039 0.0333 0.0000 0.0444 64.3635 12.5191 47.5372 14.5406 83.8324 33.7615 0.0000 13.1636 16.9270 0.4755 0.0000 5.1207 0.0005 37.2675 0.0002 0.0001 92.0782 25.4081 31.8237 22.9863 0.0004 3.9028 0.0116 2.1887 2.3307 2.9165 0.0011 0.2870 5.0115 2.1401 17 17 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.33 0.26 0.00 -0.33 0.26 0.00 0.00 -0.20 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.04 -0.15 0.00 -0.04 -0.15 0.00 0.08 -0.09 0.00 -0.08 -0.09 0.00 0.07 -0.11 0.00 -0.07 -0.11 0.00 0.16 0.02 0.00 -0.16 0.02 0.00 0.15 0.01 0.00 -0.15 0.01 0.00 0.20 0.08 0.00 -0.20 0.08 0.00 0.05 -0.12 0.00 -0.05 -0.12 0.00 0.03 -0.15 0.00 -0.03 -0.15 0.00 0.19 0.08 0.00 -0.19 0.08 0.00 0.18 0.05 0.00 -0.18 0.05 0.00 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.15 0.00 -0.09 0.15 0.00 -0.09 -0.14 0.00 0.09 -0.14 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