Gaussian 09 GINC-KIMIK2123 CBGUSER 000092407 EM64L-G09RevD.01 20-Jun-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 408.29879999999986 0 1 AuxInfo=1/0/N:19,14,12,20,18,13,16,10,9,17,11,15,7,6,2,4,5,1,3,8/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/rA:23ClClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s8;s1s9;s9;s2s10;s10;s3s11;s4s12;s5s15s16;s6s14;s13;s7s18s19;s12;s14;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15912.inp" -scrdir="/scratch/" chk=000092407.chk nprocshared=8 mem=31GB #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 000092407 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 7 8 8 9 9 10 10 11 12 12 13 14 14 15 16 18 19 19 11 13 15 16 17 18 20 9 10 11 12 13 14 15 16 21 19 18 22 17 17 20 20 23 1.7363 1.7253 1.7413 1.7309 1.7404 1.7287 1.7288 1.3837 1.3632 1.3845 1.3856 1.3948 1.3949 1.3948 1.3949 1.0868 1.3949 1.3949 1.0875 1.3949 1.3949 1.3948 1.3949 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 8 11 8 8 13 1 1 9 9 9 16 2 2 10 10 10 18 3 3 11 4 4 12 5 5 15 6 6 14 13 13 20 7 7 18 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 18 18 18 19 19 19 20 20 20 10 11 12 12 13 14 14 9 15 15 16 21 21 10 19 19 18 22 22 11 17 17 12 17 17 15 16 16 14 20 20 20 23 23 18 19 19 117.6232 120.8991 117.6663 121.4346 121.2427 118.7687 119.9886 118.9742 121.7227 119.303 119.2576 120.7656 119.9728 120.9406 119.0492 120.0103 120.0078 120.2211 119.7676 119.7549 120.2467 119.9984 117.2588 122.7287 120.0125 120.4985 119.5076 119.9939 117.8162 122.1842 119.9996 119.9946 119.896 120.1094 122.1679 117.8329 119.9992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 8 8 12 12 8 8 11 11 8 8 14 14 8 8 13 13 1 1 9 9 9 9 21 21 2 2 10 10 10 10 22 22 3 3 11 11 4 4 12 12 6 6 14 14 13 13 23 23 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 18 18 18 18 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 11 12 13 14 1 15 1 15 16 21 16 21 2 19 2 19 18 22 18 22 3 17 3 17 4 17 4 17 20 23 20 23 6 20 6 20 5 16 5 16 5 15 5 15 7 19 7 19 7 18 7 18 -119.996 59.9967 -119.9951 60.0215 -0.1036 -179.9998 179.904 0.0078 -179.9889 0.7399 0.0037 -179.2674 0.0307 -179.9815 -179.9861 0.0017 179.9843 0.6655 0.0008 -179.3181 0.0754 -179.9074 179.9687 -0.0142 179.9252 -0.0088 -0.7977 179.2682 179.9791 -0.0058 -0.0089 -179.9937 179.9896 0.0041 -0.6884 179.3261 0.0873 -179.9736 -179.9299 0.0092 0.0118 -179.9279 179.9421 0.0024 0.0284 -179.9962 -179.9867 -0.0113 179.9902 0.0137 -0.025 179.9985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 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= 11935 NPrTT= 56367 LenC2= 9170 LenP2D= 27278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.37D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.01213 0.02151 0.02155 0.02156 0.02157 0.02157 0.02158 0.02158 0.02158 0.02167 0.02176 0.02185 0.02192 0.02201 0.02232 0.02246 0.02278 0.02391 0.02709 0.14768 0.15970 0.16001 0.16813 0.22672 0.23541 0.24031 0.24091 0.24397 0.24812 0.24996 0.24999 0.25004 0.25020 0.25050 0.25105 0.25230 0.25682 0.26373 0.29126 0.31395 0.31896 0.32461 0.32653 0.32891 0.34868 0.35046 0.35146 0.35740 0.42457 0.42662 0.42782 0.43393 0.45312 0.46428 0.46477 0.46599 0.46850 0.47201 0.48123 0.49396 0.52910 0.56752 RFO step: Lambda=-1.17020354D-08. 1 2 0.00021756 0.00000002 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.39241 3.40733 3.39601 3.41176 3.39470 3.41155 3.40977 2.65591 2.66134 2.67729 2.66426 2.67329 2.66887 2.67209 2.65475 2.06465 2.65885 2.65965 2.06622 2.68033 2.67019 2.66943 2.66467 2.06511 2.11069 2.03768 2.14142 2.10104 2.05513 2.13374 2.08975 2.07773 2.11954 2.08591 2.08527 2.10454 2.09326 2.09578 2.08675 2.10065 2.09214 2.09888 2.09206 2.08720 2.09240 2.10357 2.05789 2.10847 2.11679 2.10366 2.10582 2.07370 2.06616 2.11804 2.09895 2.09088 2.09729 2.09500 2.12030 2.06901 2.09387 -2.65738 0.56775 -2.48496 0.75955 0.07639 -3.06527 3.13650 -0.00517 3.06814 -0.05660 0.01303 -3.11171 0.09350 -3.04977 3.13487 -0.00840 3.05340 -0.07222 0.01671 -3.10890 0.00011 3.13575 -3.14141 -0.00577 3.13975 -0.01013 -0.01858 3.11472 3.13542 0.00158 -0.00450 -3.13835 3.13856 -0.01219 -0.01895 3.11349 0.00236 -3.13893 -3.13326 0.00863 -0.00887 3.13242 3.14125 -0.00064 -0.01014 3.13142 3.14088 -0.00075 -3.13254 0.00909 0.00131 -3.14024 -0.00001 -0.00001 -0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00009 0.00004 -0.00013 -0.00002 -0.00002 0.00001 0.00007 -0.00001 -0.00001 -0.00003 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00004 0.00002 -0.00001 -0.00009 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00003 0.00006 -0.00003 0.00004 -0.00006 0.00002 -0.00004 0.00007 -0.00003 0.00004 -0.00004 0.00000 -0.00006 0.00001 0.00005 0.00001 0.00003 -0.00004 -0.00004 0.00002 0.00002 -0.00004 0.00000 0.00004 0.00001 -0.00002 0.00001 0.00031 0.00024 -0.00004 -0.00012 -0.00010 -0.00005 -0.00004 0.00002 0.00006 0.00010 -0.00001 0.00003 -0.00013 -0.00007 -0.00005 0.00002 0.00009 0.00011 0.00000 0.00002 0.00002 0.00004 -0.00004 -0.00002 0.00004 0.00000 0.00000 -0.00004 0.00004 0.00001 -0.00003 -0.00005 0.00006 -0.00002 0.00004 -0.00004 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00003 -0.00007 0.00005 0.00002 -0.00003 0.00001 0.00000 0.00003 0.00001 -0.00003 -0.00001 0.00004 -0.00004 -0.00002 -0.00002 0.00002 0.00004 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00005 -0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00003 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00005 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00040 -0.00030 -0.00015 -0.00009 0.00006 0.00006 -0.00004 -0.00004 -0.00008 -0.00010 0.00002 0.00000 0.00006 0.00003 0.00000 -0.00003 -0.00004 -0.00009 0.00003 -0.00002 -0.00001 0.00005 -0.00001 0.00005 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00004 -0.00004 -0.00001 0.00001 0.00004 0.00005 0.00001 0.00000 -0.00005 -0.00003 0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00004 0.00000 0.00004 -0.00001 0.00002 -0.00002 -0.00003 0.00000 -0.00010 0.00009 -0.00018 -0.00004 -0.00004 0.00002 0.00011 -0.00001 -0.00002 -0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00001 0.00003 -0.00002 -0.00004 0.00002 -0.00001 -0.00007 -0.00003 0.00004 -0.00001 -0.00006 0.00003 0.00003 -0.00002 -0.00001 0.00003 -0.00004 0.00007 -0.00004 0.00003 -0.00004 0.00001 -0.00004 0.00008 -0.00005 0.00006 -0.00006 0.00000 -0.00008 -0.00001 0.00008 -0.00001 0.00007 -0.00007 -0.00004 0.00002 0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00009 -0.00006 -0.00019 -0.00021 -0.00005 0.00001 -0.00008 -0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00007 -0.00004 -0.00005 -0.00001 0.00005 0.00002 0.00003 0.00000 0.00002 0.00009 -0.00004 0.00003 0.00003 -0.00002 0.00001 -0.00004 0.00003 0.00002 0.00000 -0.00001 0.00002 -0.00003 0.00005 0.00000 0.00005 0.00004 -0.00003 -0.00004 -0.00003 -0.00002 0.00002 0.00004 -0.00005 -0.00004 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 3.39238 3.40733 3.39591 3.41185 3.39452 3.41151 3.40973 2.65593 2.66146 2.67728 2.66425 2.67327 2.66884 2.67209 2.65475 2.06464 2.65885 2.65968 2.06621 2.68037 2.67018 2.66939 2.66469 2.06510 2.11061 2.03765 2.14146 2.10103 2.05507 2.13377 2.08978 2.07771 2.11953 2.08594 2.08523 2.10461 2.09322 2.09581 2.08671 2.10066 2.09210 2.09896 2.09201 2.08726 2.09234 2.10358 2.05782 2.10846 2.11687 2.10365 2.10590 2.07363 2.06612 2.11805 2.09897 2.09085 2.09729 2.09502 2.12031 2.06899 2.09388 -2.65747 0.56769 -2.48515 0.75934 0.07634 -3.06527 3.13642 -0.00518 3.06813 -0.05659 0.01304 -3.11168 0.09343 -3.04980 3.13482 -0.00842 3.05345 -0.07219 0.01674 -3.10890 0.00012 3.13584 -3.14145 -0.00574 3.13978 -0.01016 -0.01857 3.11467 3.13546 0.00160 -0.00450 -3.13836 3.13858 -0.01222 -0.01891 3.11349 0.00241 -3.13889 -3.13329 0.00860 -0.00890 3.13240 3.14128 -0.00061 -0.01018 3.13138 3.14089 -0.00073 -3.13253 0.00909 0.00133 -3.14023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.000772 0.000218 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.312036e-08 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 1 2 3 4 5 6 7 8 8 9 9 10 10 11 12 12 13 14 14 15 16 18 19 19 11 13 15 16 17 18 20 9 10 11 12 13 14 15 16 21 19 18 22 17 17 20 20 23 1.7952 1.8031 1.7971 1.8054 1.7964 1.8053 1.8044 1.4054 1.4083 1.4168 1.4099 1.4146 1.4123 1.414 1.4048 1.0926 1.407 1.4074 1.0934 1.4184 1.413 1.4126 1.4101 1.0928 -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 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 9 8 8 11 8 8 13 1 1 9 9 9 16 2 2 10 10 10 18 3 3 11 4 4 12 5 5 15 6 6 14 13 13 20 7 7 18 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 18 18 18 19 19 19 20 20 20 10 11 12 12 13 14 14 9 15 15 16 21 21 10 19 19 18 22 22 11 17 17 12 17 17 15 16 16 14 20 20 20 23 23 18 19 19 120.9335 116.7506 122.6946 120.3806 117.7501 122.2542 119.734 119.045 121.441 119.514 119.477 120.5811 119.9349 120.0795 119.5618 120.3586 119.8706 120.2569 119.8662 119.5875 119.8857 120.5259 117.9086 120.8065 121.2832 120.5307 120.6548 118.8144 118.3821 121.3545 120.2612 119.7984 120.1656 120.0344 121.4844 118.5456 119.97 -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 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 10 10 9 9 8 8 12 12 8 8 11 11 8 8 14 14 8 8 13 13 1 1 9 9 9 9 21 21 2 2 10 10 10 10 22 22 3 3 11 11 4 4 12 12 6 6 14 14 13 13 23 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 18 18 18 18 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 11 12 13 14 1 15 1 15 16 21 16 21 2 19 2 19 18 22 18 22 3 17 3 17 4 17 4 17 20 23 20 23 6 20 6 20 5 16 5 16 5 15 5 15 7 19 7 19 7 18 7 -152.2565 32.5296 -142.3778 43.5193 4.3769 -175.6273 179.7082 -0.296 175.7917 -3.2427 0.7463 -178.2881 5.3573 -174.7387 179.6146 -0.4815 174.9467 -4.1376 0.9573 -178.1271 0.0061 179.6652 -179.9896 -0.3305 179.8944 -0.5806 -1.0648 178.4601 179.6465 0.0904 -0.258 -179.8141 179.8261 -0.6982 -1.086 178.3898 0.1352 -179.8473 -179.5228 0.4947 -0.5081 179.4744 179.9807 -0.0368 -0.5808 179.4169 179.9594 -0.0429 -179.4815 0.5207 0.0752 -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 0 408.29879999999986 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 1.22401 0.97490 1.00918 1.09683 0.91383 1.80327 1.78852 1.79622 0.22675 0.22803 0.22768 0.93626 0.74760 0.84242 0.90983 0.63776 0.80660 0.74382 1.22403 0.97463 1.00950 1.09268 0.92001 1.80330 1.79248 1.79271 0.22681 0.22776 0.22787 0.93575 0.79730 0.79880 0.93133 0.72287 0.73201 0.74384 1.22400 0.97493 1.00925 1.09741 0.91462 1.79280 1.79201 1.80312 0.22772 0.22779 0.22705 0.80173 0.79155 0.93111 0.71966 0.70634 0.93476 0.74383 1.22402 0.97473 1.00944 1.09465 0.91828 1.80374 1.78741 1.79717 0.22673 0.22816 0.22757 0.94191 0.73320 0.85485 0.92831 0.61926 0.82835 0.74384 1.22401 0.97484 1.00938 1.09601 0.91435 1.78788 1.80363 1.79653 0.22818 0.22673 0.22768 0.73839 0.94096 0.84604 0.62957 0.91187 0.81625 0.74383 1.22402 0.97464 1.00955 1.09298 0.91962 1.80352 1.79217 1.79279 0.22678 0.22787 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0.12477 1.17432 0.81392 0.74337 0.63993 0.93265 0.84012 0.83734 0.02051 0.01431 0.09893 1.17432 0.81402 0.75131 0.50193 0.90551 0.88782 0.84642 0.10148 0.13017 0.06015 1.17431 0.81394 0.74305 0.64756 0.82291 0.91712 0.87282 -0.03485 0.06250 0.12305 0.50851 0.19838 0.50925 0.20402 0.50867 0.20628 -0.6547 -0.7655 0.1845 1.0240 -164.8995 -159.7695 -167.0348 4.2071 1.6053 0.4079 -0.9983 4.1318 -3.1335 4.2071 1.6053 0.4079 -64.1919 -18.1982 -49.6652 -22.6477 -22.2548 -34.2230 -11.5464 -4.9738 -19.4902 3.0854 -9557.9047 -2500.8308 -1909.0938 89.3896 76.6163 1.1164 -3.3308 21.5626 5.1328 -2004.3858 -1925.1603 -722.9658 3.9788 10.9186 -11.6987 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 408.29879999999986 AuxInfo=1/0/N:19,14,12,20,18,13,16,10,9,17,11,15,7,6,2,4,5,1,3,8/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/rA:23ClClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s8;s1s9;s9;s2s10;s10;s3s11;s4s12;s5s15s16;s6s14;s13;s7s18s19;s12;s14;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.190754 0.000000 3.237881 7.749158 0.000000 6.417151 7.269775 5.586172 0.000000 5.592104 8.566813 3.226402 3.253590 0.000000 7.418317 6.423044 8.980353 6.749474 8.715793 0.000000 8.680374 5.534269 10.882473 8.563344 10.846989 3.294367 0.000000 2.939748 2.993451 5.178776 5.225724 6.030727 5.233166 6.030477 0.000000 2.774795 4.198725 4.100174 4.078395 4.628791 5.595371 6.930082 1.405446 0.000000 4.227202 2.794492 6.431544 5.523409 6.921069 4.089951 4.626792 1.408322 2.448175 0.000000 1.795187 5.129067 2.781782 4.622705 4.116364 6.671865 8.195200 2.403120 1.416761 3.663573 0.000000 4.094889 4.830588 4.623506 2.758159 4.110240 5.413649 6.903108 2.470557 1.409867 2.967780 2.452614 0.000000 5.155035 1.803084 7.590591 6.521980 8.117458 4.619983 4.086983 2.416581 3.632167 1.414645 4.812632 4.090504 0.000000 4.915133 4.108341 6.790557 5.394470 6.980493 2.766871 4.120207 2.470006 3.018602 1.412307 4.190806 3.201561 2.444925 0.000000 2.805402 6.382971 1.797092 4.114747 2.797775 7.457234 9.266099 3.702597 2.445493 4.863233 1.414008 2.826424 6.056114 5.206119 0.000000 4.612602 6.140488 4.097273 1.805428 2.794999 6.350350 8.141541 3.736475 2.431154 4.354962 2.817708 1.404833 5.493602 4.440307 2.437268 0.000000 4.124466 6.829934 2.789525 2.805205 1.796396 7.322146 9.252251 4.234620 2.832416 5.153861 2.459386 2.455946 6.353074 5.319397 1.418372 1.413005 0.000000 6.252681 4.618055 8.182570 6.283573 8.203565 1.805313 2.813108 3.743152 4.395983 2.440367 5.597797 4.412723 2.814978 1.407424 6.590135 5.611905 6.605843 0.000000 6.442558 2.781011 8.859058 7.282140 9.194853 4.120257 2.770514 3.711822 4.842050 2.448023 6.079550 5.100973 1.407001 2.826272 7.283017 6.483408 7.467787 2.444149 0.000000 6.913806 4.096234 9.119847 7.173358 9.231910 2.812204 1.804373 4.227241 5.148889 2.822727 6.407739 5.231829 2.437187 2.445424 7.511610 6.532066 7.575843 1.412602 1.410085 0.000000 4.953786 4.568310 5.715790 2.869460 4.962560 4.864201 6.111830 2.736277 2.179171 2.725154 3.445453 1.092568 3.654938 2.854534 3.918745 2.167744 3.441389 3.828755 4.466045 4.535317 0.000000 4.657746 4.972823 6.159076 4.937313 6.273761 2.882148 4.982962 2.727082 2.813377 2.178606 3.792943 2.925851 3.438248 1.093399 4.630375 3.941572 4.701363 2.170026 3.919423 3.434583 2.830642 0.000000 7.245928 2.913227 9.761844 8.159444 10.133677 4.985737 2.890793 4.586256 5.768655 3.438631 6.982268 6.033942 2.172365 3.919083 8.207594 7.413311 8.407384 3.434833 1.092812 2.173738 5.366315 5.012207 0.000000 0.2751486 0.0948676 0.0818920 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= 235 236 236 236 236 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 11935 NPrTT= 56367 LenC2= 9027 LenP2D= 26706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.05D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 238 239 239 240 240 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -3753.11686042883 -3753.14428953045 -0.027429101619 -3753.26227049630 -0.117980965851 -3753.28469839144 -0.022427895137 -3753.35932560673 -0.074627215295 -3753.36237681989 -0.003051213158 -3753.36292671329 -0.000549893402 -3753.36295249468 -0.000025781389 -3753.36296542076 -0.000012926080 -3753.36330614078 -0.000340720018 -3753.36330696131 -0.000000820532 -3753.36330650144 0.000000459866 -3753.36330712522 -0.000000623781 -3753.36330713531 -0.000000010083 -3753.36330713579 -0.000000000478 -3753.36330713581 -0.000000000024 -3753.36330713591 -0.000000000104 -3753.36330713588 0.000000000035 -3753.36330714 18 3.743437325554e+03 -1.383117965478e+04 3.865317743503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845619. IVT= 228196 IEndB= 228196 NGot= 4160749568 MDV= 3566999542 LenX= 3566999542 LenY= 3566930457 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.57567009e-01 -3.01175747e-01 7.25845253e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 17 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 -0.005301512 0.025205645 -0.016185004 0.007648677 -0.027081847 -0.027698150 0.018988231 0.019430017 -0.000103886 0.006612536 -0.028472080 0.019003266 0.024789855 -0.003004867 0.015342197 -0.007021219 0.025789254 0.026523629 -0.031752286 0.000271686 0.019976241 0.013539445 0.004124075 -0.035697600 -0.008980653 -0.010065161 0.003886622 -0.011367401 0.004495355 0.014958393 0.004318795 -0.000755393 0.000281472 0.003435367 -0.010110414 0.006439106 -0.009110840 0.010784781 0.012112612 -0.001264861 0.004068164 0.003337525 -0.004002075 -0.003930372 -0.001954355 -0.013595527 0.010979914 -0.013111450 -0.002002031 -0.003608690 0.000981892 0.009505456 -0.008265678 -0.012790245 -0.002929473 -0.003401164 -0.003370591 0.011184222 -0.004636344 -0.010966564 -0.003597385 -0.002011905 -0.000721956 0.003353851 0.002351605 0.000106799 -0.002451171 -0.002156583 -0.000349952 0.035697600 0.013140024 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3753.38924982501 -3753.38927039291 -0.000020567904 -3753.38927008701 0.000000305904 -3753.38927057150 -0.000000484493 -3753.38927059035 -0.000000018852 -3753.38927059634 -0.000000005985 -3753.38927059652 -0.000000000184 -3753.38927059642 0.000000000107 -3753.38927059659 -0.000000000174 -3753.38927060 9 3.741892229242e+03 -1.367020530852e+04 3.785777401783e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845619. IVT= 228196 IEndB= 228196 NGot= 4160749568 MDV= 3566999542 LenX= 3566999542 LenY= 3566930457 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 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 V V V V V V V V V V V V V V V V V V V V V V V V -100.738770 -100.737267 -100.736861 -100.735950 -100.735184 -100.734336 -100.733458 -18.853774 -10.027281 -10.023752 -10.018091 -10.013672 -10.013309 -10.010975 -10.010642 -10.008519 -10.006454 -9.964569 -9.964495 -9.963371 -9.217585 -9.216061 -9.215726 -9.214639 -9.214046 -9.213188 -9.212211 -7.044181 -7.042648 -7.042077 -7.041275 -7.040333 -7.039493 -7.038562 -7.029482 -7.028459 -7.027890 -7.027595 -7.027022 -7.026918 -7.026540 -7.025930 -7.025494 -7.025282 -7.025049 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5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74385 1.22398 0.97514 1.00930 1.09971 0.91538 1.80391 1.79411 1.78894 0.22671 0.22803 0.22845 0.94433 0.81309 0.74732 0.91912 0.78710 0.68979 0.74385 1.22400 0.97497 1.00964 1.09595 0.92200 1.80335 1.79893 1.78485 0.22691 0.22776 0.22871 0.93494 0.87318 0.69576 0.93819 0.88584 0.61259 0.74386 1.22398 0.97512 1.00946 1.09920 0.91691 1.78936 1.79713 1.80048 0.22816 0.22776 0.22732 0.75559 0.85203 0.89672 0.67602 0.84023 0.88606 0.74385 1.22399 0.97498 1.00969 1.09583 0.92324 1.80386 1.79388 1.78940 0.22687 0.22814 0.22842 0.94167 0.80914 0.75291 0.94248 0.78987 0.70362 0.74385 1.22398 0.97509 1.00948 1.09856 0.91533 1.78486 1.80299 1.79917 0.22860 0.22720 0.22745 0.69731 0.92776 0.87982 0.59967 0.93711 0.86126 0.74385 1.22399 0.97495 1.00973 1.09522 0.92306 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-20.8759 1.5843 -4.0827 -0.1233 -11161.0980 -1357.2294 -2995.1020 -36.2209 318.0098 -124.0645 186.1808 208.6587 195.9936 -2096.0756 -2380.1559 -705.6864 77.9958 70.0544 -39.7261 0 -3753.3892706 5.948E-9 1.474E-5 -1.327646,2.5819714,-1.2543254,2.4240506,2.751112,0.9956823 C01 [X(C12H3Cl7O1)] -0.4382678 -0.2104313 0.1024651 @ 0.000001015 -0.000003267 0.000007502 0.000000350 0.000005003 0.000002782 -0.000008187 -0.000011989 0.000018840 -0.000004282 -0.000012920 0.000013224 -0.000029614 0.000008668 -0.000013842 0.000000030 -0.000006045 -0.000013813 0.000009137 -0.000001631 -0.000011245 0.000025712 0.000006405 -0.000033426 0.000004889 -0.000004307 0.000014032 -0.000040677 0.000000102 0.000032484 -0.000003726 0.000001501 0.000003933 -0.000012104 -0.000002704 -0.000000860 0.000012645 -0.000002120 -0.000009402 0.000019416 -0.000000429 -0.000016662 0.000006242 0.000022379 -0.000013549 -0.000001240 0.000027262 -0.000024608 0.000042218 -0.000020671 0.000037170 -0.000018677 -0.000006570 0.000009054 0.000001027 -0.000003250 -0.000011253 -0.000004632 0.000006263 0.000009108 0.000003386 -0.000000879 0.000001877 -0.000005729 -0.000001570 0.000003603 0.000002802 0.000000770 -0.000004950 408.29879999999986 AuxInfo=1/0/N:19,14,12,20,18,13,16,10,9,17,11,15,7,6,2,4,5,1,3,8/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/rA:23ClClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s8;s1s9;s9;s2s10;s10;s3s11;s4s12;s5s15s16;s6s14;s13;s7s18s19;s12;s14;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000092407 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C12H3Cl7O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 408.29879999999986 0 1 AuxInfo=1/0/N:19,14,12,20,18,13,16,10,9,17,11,15,7,6,2,4,5,1,3,8/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/rA:23ClClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s8;s1s9;s9;s2s10;s10;s3s11;s4s12;s5s15s16;s6s14;s13;s7s18s19;s12;s14;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10047.inp" -scrdir="/scratch/" chk=000092407-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 000092407 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000073 0.000034 0.046048 0.015235 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.782061e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2389.1464541415 262 576 262 101 101 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 23 23 23 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 0 408.29879999999986 AuxInfo=1/0/N:19,14,12,20,18,13,16,10,9,17,11,15,7,6,2,4,5,1,3,8/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/rA:23ClClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s8;s1s9;s9;s2s10;s10;s3s11;s4s12;s5s15s16;s6s14;s13;s7s18s19;s12;s14;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.190753 0.000000 3.237881 7.749157 0.000000 6.417151 7.269774 5.586171 0.000000 5.592104 8.566813 3.226402 3.253589 0.000000 7.418318 6.423045 8.980353 6.749475 8.715793 0.000000 8.680374 5.534269 10.882472 8.563344 10.846989 3.294366 0.000000 2.939748 2.993451 5.178776 5.225724 6.030726 5.233167 6.030476 0.000000 2.774795 4.198725 4.100173 4.078395 4.628791 5.595371 6.930081 1.405447 0.000000 4.227201 2.794491 6.431543 5.523409 6.921069 4.089952 4.626791 1.408321 2.448175 0.000000 1.795188 5.129066 2.781782 4.622705 4.116364 6.671866 8.195199 2.403120 1.416760 3.663572 0.000000 4.094889 4.830588 4.623506 2.758159 4.110240 5.413649 6.903108 2.470557 1.409867 2.967780 2.452614 0.000000 5.155035 1.803084 7.590590 6.521980 8.117458 4.619984 4.086982 2.416580 3.632167 1.414645 4.812632 4.090503 0.000000 4.915134 4.108341 6.790557 5.394470 6.980493 2.766871 4.120206 2.470006 3.018602 1.412308 4.190806 3.201560 2.444926 0.000000 2.805402 6.382970 1.797092 4.114747 2.797775 7.457234 9.266098 3.702597 2.445493 4.863232 1.414007 2.826424 6.056114 5.206119 0.000000 4.612603 6.140488 4.097273 1.805428 2.794998 6.350351 8.141541 3.736475 2.431154 4.354962 2.817708 1.404833 5.493602 4.440308 2.437268 0.000000 4.124466 6.829934 2.789526 2.805204 1.796396 7.322146 9.252251 4.234619 2.832416 5.153861 2.459386 2.455946 6.353073 5.319397 1.418372 1.413005 0.000000 6.252681 4.618055 8.182570 6.283573 8.203565 1.805314 2.813107 3.743152 4.395983 2.440367 5.597796 4.412722 2.814978 1.407424 6.590134 5.611905 6.605843 0.000000 6.442558 2.781011 8.859058 7.282140 9.194854 4.120258 2.770514 3.711823 4.842051 2.448024 6.079550 5.100973 1.407002 2.826273 7.283017 6.483408 7.467787 2.444150 0.000000 6.913806 4.096234 9.119847 7.173358 9.231910 2.812205 1.804372 4.227241 5.148890 2.822728 6.407738 5.231829 2.437187 2.445424 7.511609 6.532066 7.575843 1.412602 1.410085 0.000000 4.953786 4.568310 5.715790 2.869460 4.962559 4.864201 6.111829 2.736277 2.179171 2.725154 3.445453 1.092567 3.654938 2.854534 3.918745 2.167744 3.441389 3.828755 4.466046 4.535317 0.000000 4.657746 4.972823 6.159076 4.937314 6.273761 2.882148 4.982961 2.727082 2.813377 2.178606 3.792943 2.925851 3.438247 1.093399 4.630375 3.941573 4.701363 2.170026 3.919423 3.434583 2.830642 0.000000 7.245927 2.913227 9.761843 8.159444 10.133677 4.985738 2.890793 4.586256 5.768655 3.438632 6.982267 6.033942 2.172365 3.919084 8.207594 7.413311 8.407383 3.434833 1.092811 2.173738 5.366315 5.012206 0.000000 C12H3Cl7O 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 0 408.29879999999986 AuxInfo=1/0/N:19,14,12,20,18,13,16,10,9,17,11,15,7,6,2,4,5,1,3,8/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/rA:23ClClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s8;s1s9;s9;s2s10;s10;s3s11;s4s12;s5s15s16;s6s14;s13;s7s18s19;s12;s14;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.2751486 0.0948676 0.0818920 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= 11935 NPrTT= 56367 LenC2= 9027 LenP2D= 26706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.05D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 239 239 240 240 240 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -3753.17972746469 -3753.20141249884 -0.021685034157 -3753.27970640490 -0.078293906059 -3753.19626825791 0.083438146993 -3753.37288838482 -0.176620126911 -3753.38712450016 -0.014236115339 -3753.38869323499 -0.001568734831 -3753.38882402071 -0.000130785717 -3753.38888370661 -0.000059685907 -3753.38923876650 -0.000355059889 -3753.38924158026 -0.000002813756 -3753.38924003363 0.000001546633 -3753.38924218839 -0.000002154765 -3753.38924223822 -0.000000049828 -3753.38924223923 -0.000000001011 -3753.38924223941 -0.000000000179 -3753.38924223954 -0.000000000132 -3753.38924223942 0.000000000119 -3753.38924224 18 3.741892479634e+03 -1.367020592404e+04 3.785777748025e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228088 IEndB= 228088 NGot= 402653184 MDV= 402510643 LenX= 402510643 LenY= 402441558 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 2.26D-14 1.39D-09 XBig12= 5.60D+02 1.22D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 2.26D-14 1.39D-09 XBig12= 1.01D+02 1.59D+00. 69 vectors produced by pass 2 Test12= 2.26D-14 1.39D-09 XBig12= 1.25D+00 1.62D-01. 69 vectors produced by pass 3 Test12= 2.26D-14 1.39D-09 XBig12= 3.27D-03 4.24D-03. 69 vectors produced by pass 4 Test12= 2.26D-14 1.39D-09 XBig12= 1.88D-06 1.28D-04. 31 vectors produced by pass 5 Test12= 2.26D-14 1.39D-09 XBig12= 4.00D-10 1.41D-06. 3 vectors produced by pass 6 Test12= 2.26D-14 1.39D-09 XBig12= 1.05D-13 2.92D-08. 3 vectors produced by pass 7 Test12= 2.26D-14 1.39D-09 XBig12= 3.41D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 382 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.943 -7.401 212.223 11.352 2.723 129.447 486.937 -19.099 424.879 32.456 7.561 231.608 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2217.900S 2017-06-20T01:23:10.000+02:00 -100.73876 -100.73727 -100.73685 -100.73595 -100.73519 -100.73433 -100.73346 -18.85378 -10.02728 -10.02375 -10.01809 -10.01367 -10.01331 -10.01097 -10.01063 -10.00851 -10.00645 -9.96456 -9.96448 -9.96337 -9.21757 -9.21606 -9.21572 -9.21464 -9.21405 -9.21319 -9.21221 -7.04417 -7.04265 -7.04207 -7.04127 -7.04034 -7.03949 -7.03856 -7.02947 -7.02845 -7.02789 -7.02759 -7.02702 -7.02691 -7.02654 -7.02594 -7.02549 -7.02529 -7.02505 -7.02443 -7.02412 -7.02337 -1.04105 -0.88206 -0.86816 -0.83918 -0.83084 -0.81874 -0.80707 -0.79529 -0.78401 -0.77820 -0.72759 -0.71073 -0.69984 -0.68165 -0.62682 -0.60392 -0.58500 -0.56512 -0.53379 -0.50993 -0.49553 -0.48487 -0.46967 -0.44663 -0.44267 -0.43042 -0.42839 -0.42424 -0.41918 -0.40530 -0.39633 -0.39392 -0.38973 -0.37026 -0.36685 -0.35480 -0.34268 -0.32831 -0.32027 -0.31368 -0.31047 -0.30827 -0.30721 -0.29934 -0.29413 -0.29304 -0.28820 -0.28594 -0.27706 -0.26206 -0.25036 -0.24576 -0.23094 -0.09899 -0.09562 -0.08863 -0.08432 -0.07760 -0.07014 -0.04489 -0.03972 -0.01353 -0.00561 -0.00439 0.04145 0.05364 0.05745 0.10236 0.10988 0.12507 0.14854 0.15559 0.16368 0.16875 0.18432 0.19945 0.21116 0.23554 0.24033 0.24911 0.26151 0.28175 0.28997 0.30276 0.30481 0.31332 0.31433 0.31996 0.32330 0.32414 0.32861 0.33093 0.33517 0.34453 0.34727 0.34912 0.35493 0.36829 0.37054 0.37791 0.37856 0.39089 0.40328 0.43058 0.43391 0.44778 0.46620 0.47308 0.48158 0.49172 0.49958 0.50405 0.50992 0.51647 0.52558 0.56067 0.57193 0.57619 0.58942 0.60590 0.61913 0.62086 0.62449 0.63343 0.64691 0.65065 0.66164 0.66823 0.67573 0.67887 0.68926 0.69607 0.70524 0.71153 0.71581 0.73824 0.75644 0.75854 0.76850 0.77980 0.83115 0.83906 0.86596 0.88937 0.89708 0.89824 0.90732 0.92278 0.94147 0.94896 0.96498 0.97654 0.99488 1.00459 1.06543 1.07210 1.11372 1.14292 1.14815 1.18204 1.20701 1.25544 1.27115 1.34355 1.36185 1.76373 5.80860 5.81624 5.82801 5.83026 5.84042 5.84733 5.84936 5.85306 5.86042 5.86514 5.86788 5.87505 5.87727 5.88220 5.88349 5.88881 5.89350 5.89849 5.90890 5.93242 5.97171 8.63700 8.71401 8.80668 8.83170 8.88073 8.88470 8.93117 22.17717 22.22790 22.45249 22.47886 22.51753 22.53853 22.59648 22.60429 22.61608 22.65238 22.73082 22.73777 41.52759 217.52011 217.60772 217.71366 217.73974 217.79629 217.80189 217.84696 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 Cl Cl Cl Cl Cl Cl Cl O C C C C C C C C C C C C H H H 0.061776 0.018550 0.054639 0.018196 0.060532 0.014286 0.018117 -0.260531 0.552316 0.521927 -0.385601 -0.343828 -0.364838 -0.304496 -0.009509 -0.065040 -0.126517 -0.071694 -0.172934 -0.112563 0.305746 0.303585 0.287879 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 18 19 20 Cl Cl Cl Cl Cl Cl Cl O C C C C C C C C C C C C 0.061776 0.018550 0.054639 0.018196 0.060532 0.014286 0.018117 -0.260531 0.552316 0.521927 -0.385601 -0.038082 -0.364838 -0.000911 -0.009509 -0.065040 -0.126517 -0.071694 0.114945 -0.112563 0.00000 4.49678621e-01 -1.17490312e-01 1.75564431e-01 2.92942592e+02 -7.40133340e+00 2.12223017e+02 1.13518813e+01 2.72251459e+00 1.29447135e+02 -3.5097 -2.5247 -0.4532 -0.0022 -0.0019 -0.0005 11.3714 18.2106 32.1027 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 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 11.1920 18.2046 32.0934 64.6634 66.3131 78.1727 125.9918 131.7779 147.6504 180.7480 191.5829 199.5000 204.9463 208.0997 231.0975 244.7053 264.1195 312.5719 315.4898 330.7814 337.9256 347.0763 401.7630 426.5848 447.3326 495.5234 522.4018 526.2169 558.7032 581.9540 601.2283 612.0311 659.6125 672.1401 704.3805 718.6864 735.0702 788.8189 848.1727 858.5722 862.3479 884.6778 938.4251 1038.4085 1050.0218 1113.2727 1162.5826 1202.1479 1233.4838 1251.7739 1324.3230 1331.2152 1352.6309 1366.4797 1405.9889 1443.9603 1546.7311 1565.3419 1566.6570 1584.1856 3171.1479 3180.1175 3181.8943 16.5461 22.3528 22.5143 29.1591 28.0608 31.4226 22.6370 12.4846 12.0030 29.5755 18.6785 23.6179 8.9973 29.2333 16.0923 10.4040 7.3135 25.3637 24.3604 17.4709 20.6429 12.4873 15.2725 7.5082 3.6006 9.9162 8.1305 5.0587 9.6406 8.7034 11.7452 10.8655 8.0123 4.5856 6.4232 9.1634 5.8012 11.5853 1.4971 3.6161 1.8884 1.4447 10.3146 7.0612 8.1646 1.8348 1.7063 5.6419 1.2385 6.0212 9.2990 10.1489 10.4756 11.1699 3.9085 3.0955 9.9767 9.3716 8.3430 8.6811 1.0926 1.0924 1.0932 0.0012 0.0044 0.0137 0.0718 0.0727 0.1131 0.2117 0.1277 0.1542 0.5693 0.4039 0.5538 0.2227 0.7459 0.5064 0.3671 0.3006 1.4600 1.4286 1.1263 1.3889 0.8863 1.4525 0.8050 0.4245 1.4346 1.3073 0.8253 1.7730 1.7367 2.5014 2.3980 2.0539 1.2206 1.8776 2.7886 1.8468 4.2473 0.6345 1.5705 0.8274 0.6662 5.3518 4.4861 5.3037 1.3398 1.3588 4.8039 1.1102 5.5588 9.6089 10.5965 11.2925 12.2887 4.5522 3.8027 14.0627 13.5295 12.0648 12.8362 6.4734 6.5091 6.5212 0.5791 0.0151 0.0244 0.0868 0.2367 0.0298 0.0763 0.3780 0.0318 0.0186 0.6882 0.1358 1.0529 0.0253 0.9661 3.8275 1.7983 0.0423 0.0981 0.3564 0.0788 5.9329 13.9372 1.2942 15.7955 8.7587 4.8821 2.3971 15.6692 4.2884 5.0357 21.6465 17.4827 16.8412 28.2350 22.7211 8.2057 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