Gaussian 09 GINC-KIMIK2029 CBGUSER 000037806 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 250.48739999999987 0 1 AuxInfo=1/0/N:13,9,15,7,11,8,6,5,4,12,14,10,2,3,1/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:22ClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1s6;s7;s2s8;s9;s3s10s11;s12s13;s6;s7;s8;s9;s11;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2552.inp" -scrdir="/scratch/" chk=000037806.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 000037806 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 15 10 12 14 5 6 7 8 9 10 16 11 17 12 18 13 19 14 14 20 15 15 21 22 1.7289 1.7211 1.7288 1.4469 1.3948 1.3947 1.3949 1.3948 1.3948 1.0875 1.3949 1.0866 1.3947 1.0874 1.3948 1.0865 1.395 1.3949 1.0872 1.3948 1.3949 1.0861 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 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 5 5 6 4 4 8 4 4 10 4 4 11 5 5 12 5 5 13 1 1 6 7 7 14 2 2 8 9 9 15 3 3 10 12 12 13 4 4 4 5 5 5 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 6 7 7 8 9 9 10 16 16 11 17 17 12 18 18 13 19 19 6 14 14 14 20 20 8 15 15 15 21 21 10 11 11 13 22 22 120.0302 119.9638 120.006 120.0189 119.984 119.9971 120.0004 121.6149 118.3548 120.0035 122.6101 117.359 119.9996 121.8072 118.1628 120.0061 122.6219 117.3449 117.8634 122.1439 119.9927 119.9906 119.0585 120.9495 120.0469 119.9501 120.003 119.9927 120.0337 119.9721 122.1858 117.8074 120.0068 120.0016 120.8176 119.1808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 4 4 16 16 4 4 17 17 5 5 18 18 5 5 19 19 1 1 6 6 7 7 20 20 2 2 8 8 9 9 21 21 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 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 5 5 5 5 6 6 6 6 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 14 14 14 14 15 15 15 15 15 15 15 15 8 9 8 9 10 16 10 16 11 17 11 17 12 18 12 18 13 19 13 19 1 14 1 14 14 20 14 20 2 15 2 15 15 21 15 21 3 11 3 11 3 10 3 10 13 22 13 22 12 22 12 22 -30.0849 149.9896 149.9245 -30.001 179.9901 -2.0329 -0.0193 177.9577 179.9969 -1.9579 0.0063 178.0514 -179.9292 -1.9734 -0.0036 177.9522 179.9232 -2.021 -0.0024 178.0534 -179.9785 0.0173 1.9791 -178.0251 0.0086 179.5868 -178.1373 1.4409 179.9902 -0.0009 1.9607 -178.0305 0.0129 179.5612 -178.1436 1.4046 -0.0148 179.9933 179.9895 -0.0024 179.9972 -0.0106 0.4271 -179.5807 -179.9797 0.1043 0.0115 -179.9045 -0.0175 179.8999 -179.566 0.3514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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 22 22 22 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= 6786 NPrTT= 33229 LenC2= 5831 LenP2D= 18975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.83D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01412 0.01938 0.01940 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02158 0.02160 0.02160 0.02160 0.02181 0.14215 0.15990 0.15992 0.15998 0.16000 0.16017 0.16064 0.17838 0.22025 0.22489 0.23488 0.24099 0.24757 0.24999 0.25000 0.25009 0.25022 0.25119 0.27162 0.32640 0.33292 0.35113 0.35143 0.35166 0.35180 0.35217 0.35271 0.35545 0.39879 0.42185 0.42295 0.42658 0.43324 0.46236 0.46476 0.46482 0.46486 0.46496 0.46502 0.46605 0.50605 RFO step: Lambda=-4.20857960D-06. 1 2 3 0.00299377 0.00000372 0.00000000 0.00000236 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.42494 3.44494 3.42038 2.81813 2.68381 2.68774 2.68751 2.68817 2.65885 2.06761 2.66064 2.06819 2.65534 2.06784 2.66507 2.06915 2.66752 2.66532 2.06731 2.66168 2.67153 2.06951 2.06648 2.10780 2.11421 2.06117 2.10393 2.11048 2.06877 2.10866 2.10415 2.06976 2.11316 2.09400 2.07548 2.08741 2.10558 2.08955 2.10783 2.08939 2.08539 2.06806 2.11319 2.10189 2.09622 2.10658 2.08032 2.07168 2.07579 2.13568 2.10840 2.09316 2.08156 2.12117 2.07675 2.08526 2.05827 2.10693 2.11798 -0.57156 2.57205 2.57234 -0.56723 -3.13897 -0.03549 0.00039 3.10386 3.13877 -0.03849 -0.00058 3.10535 -3.13938 -0.03637 0.00024 3.10325 3.13836 -0.03960 -0.00125 3.10398 3.13149 0.00030 0.02727 -3.10391 0.00008 3.12909 -3.10622 0.02279 3.13317 0.00116 0.02981 -3.10221 0.00090 3.13103 -3.10441 0.02572 0.01164 -3.13172 -3.14064 -0.00081 3.14049 0.00062 0.01129 -3.12858 -3.13350 0.00939 -0.00151 3.14138 0.00046 3.14075 -3.12973 0.01055 -0.00043 0.00060 -0.00058 -0.00043 -0.00008 -0.00035 0.00004 -0.00026 0.00024 -0.00006 0.00018 -0.00001 -0.00003 -0.00007 0.00006 0.00000 -0.00028 0.00017 -0.00011 -0.00025 0.00019 -0.00008 -0.00009 -0.00020 -0.00006 0.00026 -0.00013 0.00000 0.00013 -0.00018 -0.00002 0.00020 -0.00008 0.00008 0.00000 -0.00020 0.00010 0.00010 0.00004 0.00010 -0.00014 -0.00016 0.00014 0.00002 -0.00009 -0.00010 0.00019 -0.00002 -0.00017 0.00019 -0.00012 0.00002 0.00010 0.00017 -0.00023 0.00007 -0.00003 0.00009 -0.00005 -0.00004 -0.00005 -0.00006 -0.00008 -0.00002 0.00001 0.00000 0.00003 0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00082 0.00149 0.00065 -0.00019 0.00005 -0.00004 0.00008 0.00000 -0.00026 -0.00011 -0.00008 -0.00006 -0.00036 -0.00018 -0.00018 -0.00008 -0.00036 -0.00017 -0.00006 -0.00029 -0.00001 -0.00001 -0.00014 -0.00004 -0.00006 0.00011 0.00000 -0.00003 0.00003 -0.00032 0.00003 0.00029 0.00008 -0.00031 0.00023 -0.00051 0.00011 0.00039 0.00013 -0.00032 0.00018 -0.00015 -0.00008 0.00022 -0.00028 0.00033 -0.00005 -0.00037 -0.00039 0.00076 -0.00001 0.00003 -0.00003 -0.00004 -0.00015 0.00019 -0.00041 0.00009 0.00032 -0.00133 -0.00127 -0.00129 -0.00123 0.00009 -0.00006 0.00005 -0.00010 0.00003 -0.00016 0.00007 -0.00012 0.00009 -0.00008 0.00004 -0.00014 0.00002 -0.00018 0.00008 -0.00013 -0.00010 -0.00013 0.00005 0.00002 -0.00011 -0.00015 0.00009 0.00006 -0.00007 -0.00010 0.00010 0.00007 -0.00013 -0.00012 0.00009 0.00009 0.00008 0.00005 0.00011 0.00009 0.00001 0.00003 0.00004 0.00006 0.00002 0.00004 0.00006 0.00008 0.00006 0.00004 0.00005 0.00003 -0.00153 0.00144 -0.00196 -0.00100 -0.00017 -0.00072 0.00009 -0.00054 0.00069 -0.00009 0.00046 0.00003 0.00014 -0.00007 0.00027 0.00008 -0.00039 0.00052 -0.00027 -0.00037 0.00051 -0.00022 -0.00016 -0.00082 -0.00016 0.00099 -0.00054 0.00004 0.00050 -0.00066 -0.00036 0.00107 -0.00038 0.00054 -0.00012 -0.00071 0.00038 0.00037 0.00016 0.00073 -0.00085 -0.00061 0.00058 0.00003 -0.00023 -0.00085 0.00107 0.00004 -0.00054 0.00050 -0.00050 -0.00001 0.00051 0.00066 -0.00091 0.00025 0.00004 0.00044 -0.00048 -0.00261 -0.00357 -0.00385 -0.00481 -0.00101 0.00025 0.00019 0.00145 0.00028 0.00139 -0.00093 0.00018 -0.00065 0.00056 0.00029 0.00150 -0.00002 0.00116 -0.00096 0.00022 0.00095 0.00054 -0.00026 -0.00067 0.00093 0.00113 -0.00018 0.00002 0.00056 0.00040 -0.00064 -0.00080 0.00097 0.00085 -0.00024 -0.00036 -0.00084 -0.00095 -0.00043 -0.00054 -0.00030 -0.00019 -0.00048 -0.00037 -0.00057 -0.00038 -0.00040 -0.00021 -0.00028 -0.00047 -0.00017 -0.00036 -0.00071 0.00293 -0.00130 -0.00118 -0.00012 -0.00075 0.00016 -0.00054 0.00043 -0.00020 0.00037 -0.00004 -0.00023 -0.00025 0.00009 0.00000 -0.00075 0.00035 -0.00033 -0.00066 0.00050 -0.00023 -0.00030 -0.00087 -0.00022 0.00109 -0.00054 0.00001 0.00053 -0.00099 -0.00033 0.00135 -0.00030 0.00022 0.00010 -0.00122 0.00049 0.00077 0.00029 0.00041 -0.00067 -0.00075 0.00050 0.00026 -0.00051 -0.00052 0.00103 -0.00033 -0.00093 0.00127 -0.00051 0.00002 0.00049 0.00062 -0.00106 0.00044 -0.00037 0.00053 -0.00017 -0.00394 -0.00484 -0.00514 -0.00604 -0.00093 0.00019 0.00024 0.00136 0.00031 0.00123 -0.00086 0.00006 -0.00055 0.00049 0.00032 0.00136 0.00000 0.00097 -0.00088 0.00010 0.00085 0.00041 -0.00021 -0.00065 0.00082 0.00099 -0.00009 0.00008 0.00049 0.00029 -0.00054 -0.00073 0.00084 0.00073 -0.00016 -0.00027 -0.00076 -0.00090 -0.00032 -0.00046 -0.00029 -0.00016 -0.00044 -0.00031 -0.00055 -0.00033 -0.00035 -0.00013 -0.00022 -0.00043 -0.00011 -0.00032 3.42424 3.44787 3.41907 2.81695 2.68369 2.68699 2.68768 2.68763 2.65928 2.06741 2.66101 2.06815 2.65511 2.06759 2.66515 2.06915 2.66677 2.66568 2.06698 2.66102 2.67203 2.06928 2.06617 2.10693 2.11398 2.06227 2.10339 2.11049 2.06930 2.10768 2.10382 2.07111 2.11286 2.09423 2.07559 2.08619 2.10607 2.09031 2.10812 2.08980 2.08472 2.06730 2.11369 2.10215 2.09572 2.10606 2.08134 2.07134 2.07485 2.13695 2.10790 2.09318 2.08205 2.12179 2.07569 2.08570 2.05790 2.10747 2.11781 -0.57550 2.56722 2.56720 -0.57327 -3.13989 -0.03530 0.00063 3.10522 3.13908 -0.03726 -0.00143 3.10541 -3.13993 -0.03589 0.00056 3.10461 3.13836 -0.03862 -0.00213 3.10407 3.13234 0.00072 0.02706 -3.10456 0.00090 3.13008 -3.10630 0.02287 3.13366 0.00145 0.02927 -3.10294 0.00174 3.13176 -3.10456 0.02545 0.01088 -3.13262 -3.14096 -0.00127 3.14020 0.00046 0.01085 -3.12889 -3.13404 0.00906 -0.00185 3.14125 0.00024 3.14032 -3.12985 0.01023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000604 0.000142 0.009694 0.002994 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.610364e-06 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 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 15 10 12 14 5 6 7 8 9 10 16 11 17 12 18 13 19 14 14 20 15 15 21 22 1.8124 1.823 1.81 1.4913 1.4202 1.4223 1.4222 1.4225 1.407 1.0941 1.4079 1.0944 1.4051 1.0943 1.4103 1.0949 1.4116 1.4104 1.094 1.4085 1.4137 1.0951 1.0935 -DE/DX = -0.0004|-DE/DX = 0.0006|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 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 5 5 6 4 4 8 4 4 10 4 4 11 5 5 12 5 5 13 1 1 6 7 7 14 2 2 8 9 9 15 3 3 10 12 12 13 4 4 4 5 5 5 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 6 7 7 8 9 9 10 16 16 11 17 17 12 18 18 13 19 19 6 14 14 14 20 20 8 15 15 15 21 21 10 11 11 13 22 22 120.7682 121.1352 118.0965 120.5464 120.9215 118.5319 120.8176 120.5587 118.5887 121.0751 119.9775 118.9165 119.5999 120.6411 119.7223 120.7699 119.7134 119.4843 118.4909 121.0769 120.4295 120.1047 120.6981 119.1933 118.6984 118.9339 122.3654 120.8026 119.9293 119.2648 121.5343 118.989 119.4766 117.9302 120.7184 121.3513 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 4 4 16 16 4 4 17 17 5 5 18 18 5 5 19 19 1 1 6 6 7 7 20 20 2 2 8 8 9 9 21 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 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 5 5 5 5 6 6 6 6 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 14 14 14 14 15 15 15 15 15 15 15 8 9 8 9 10 16 10 16 11 17 11 17 12 18 12 18 13 19 13 19 1 14 1 14 14 20 14 20 2 15 2 15 15 21 15 21 3 11 3 11 3 10 3 10 13 22 13 22 12 22 12 -32.7479 147.3677 147.3843 -32.5001 -179.8496 -2.0334 0.0222 177.8383 179.8381 -2.2055 -0.0332 177.9233 -179.8733 -2.084 0.0137 177.803 179.8149 -2.2686 -0.0717 177.8448 179.421 0.0174 1.5626 -177.841 0.0045 179.2837 -177.9731 1.306 179.5175 0.0665 1.7077 -177.7433 0.0518 179.3946 -177.8693 1.4734 0.6669 -179.4344 -179.9451 -0.0465 179.9368 0.0355 0.6468 -179.2545 -179.5361 0.5381 -0.0863 179.9879 0.0265 179.9518 -179.3206 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.48739999999987 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177 178 179 180 181 182 183 184 185 186 187 188 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74382 1.22403 0.97458 1.00955 1.09128 0.91981 1.79992 1.78721 1.80150 0.22699 0.22814 0.22753 0.89377 0.73089 0.90653 0.85483 0.61523 0.93754 0.74381 1.22405 0.97438 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0.81409 0.75625 0.51409 0.93195 0.92596 0.76652 0.00174 0.11047 0.22940 1.17433 0.81391 0.74476 0.63687 0.79948 0.94835 0.86189 -0.05320 0.00189 0.22136 1.17435 0.81406 0.75352 0.50968 0.95230 0.89748 0.78472 0.17004 -0.02874 0.20068 0.51481 0.21484 0.51881 0.22884 0.51643 0.21997 0.52008 0.23260 0.51486 0.22430 0.51939 0.24169 0.51577 0.22638 -1.5084 -2.7002 -0.1289 3.0957 -113.1886 -99.8841 -110.0501 2.0107 2.8958 -0.0199 -5.4810 7.8235 -2.3425 2.0107 2.8958 -0.0199 -127.8362 -101.2730 -3.6732 -24.5158 -65.1965 -7.2549 -22.1840 -25.6898 -1.9461 -6.0741 -6287.6995 -1320.9669 -211.3866 126.0719 96.7582 58.7039 2.8573 46.5585 3.1200 -1263.7227 -1113.7866 -268.4645 5.9389 35.7597 15.8723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.48739999999987 AuxInfo=1/0/N:13,9,15,7,11,8,6,5,4,12,14,10,2,3,1/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:22ClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1s6;s7;s2s8;s9;s3s10s11;s12s13;s6;s7;s8;s9;s11;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.688468 0.000000 3.293832 9.601773 0.000000 4.111602 5.310213 4.659286 0.000000 5.297833 4.115695 6.150553 1.491290 0.000000 2.774402 5.575558 4.126139 1.420211 2.531380 0.000000 4.623290 6.524016 4.099998 1.422290 2.537769 2.437732 0.000000 5.550029 2.785286 6.986696 2.530282 1.422172 3.020329 3.767445 0.000000 6.512521 4.618769 6.983833 2.535293 1.422518 3.765905 3.035326 2.445149 0.000000 1.812402 6.916586 2.818007 2.458471 3.825108 1.407003 2.811250 4.402456 4.945797 0.000000 4.120388 7.703609 2.782049 2.464238 3.832641 2.818270 1.407950 4.947655 4.418031 2.437469 0.000000 6.890562 1.822986 8.369189 3.813301 2.443591 4.399320 4.934355 1.405144 2.795831 5.793683 6.212059 0.000000 7.688141 4.099880 8.376366 3.830874 2.462754 4.947387 4.420168 2.823561 1.410293 6.222867 5.815059 2.418226 0.000000 2.813998 7.879031 1.809985 2.849527 4.340813 2.446239 2.442075 5.209510 5.216668 1.411590 1.410429 6.579122 6.595363 0.000000 7.872092 2.791351 9.012507 4.353278 2.861990 5.225268 5.231350 2.465207 2.455492 6.601565 6.608704 1.408501 1.413714 7.202803 0.000000 2.865912 4.974266 4.974249 2.189562 2.760580 1.094130 3.439114 2.764834 4.068992 2.156405 3.911698 4.054852 5.036902 3.426395 5.051972 0.000000 5.717364 6.701468 4.942753 2.185466 2.760161 3.435305 1.094440 4.066533 2.774061 3.905196 2.161086 5.016719 4.065973 3.425906 5.051165 4.355834 0.000000 4.944101 2.896886 6.721014 2.759469 2.192313 2.765314 4.068399 1.094253 3.445543 4.052806 5.035415 2.167135 3.917148 5.034727 3.446270 2.290506 4.574153 0.000000 6.688038 5.713295 6.698153 2.751573 2.183240 4.056752 2.767365 3.440029 1.094949 5.022491 4.056176 3.890316 2.169769 5.030022 3.441204 4.567357 2.290019 4.358079 0.000000 4.979787 8.639729 2.890345 3.457389 4.715821 3.912154 2.179850 5.895922 5.095814 3.425123 1.093972 7.099660 6.468631 2.165935 7.376971 5.005537 2.495792 6.043070 4.564995 0.000000 8.621656 4.961746 9.094885 4.708352 3.452665 5.890806 5.089754 3.918662 2.174723 7.105798 6.459658 3.412452 1.095139 7.356702 2.170620 6.042018 4.564772 5.012274 2.495731 6.992114 0.000000 8.898486 2.923483 10.105997 5.446743 3.955462 6.291563 6.302044 3.452318 3.452270 7.677108 7.687832 2.180197 2.191588 8.296262 1.093532 6.052862 6.060255 4.341011 4.350758 8.431475 2.518128 0.000000 0.8936719 0.1790344 0.1530167 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= 180 180 180 180 180 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 6786 NPrTT= 33229 LenC2= 5795 LenP2D= 18720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.68D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 181 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1840.47513781691 -1840.49446788976 -0.019330072851 -1840.68077670450 -0.186308814734 -1840.67519523228 0.005581472218 -1840.75390505976 -0.078709827484 -1840.75819947030 -0.004294410540 -1840.75850291338 -0.000303443080 -1840.75855867674 -0.000055763359 -1840.75856129494 -0.000002618192 -1840.75856154614 -0.000000251202 -1840.75856129675 0.000000249389 -1840.75856156826 -0.000000271515 -1840.75856184206 -0.000000273798 -1840.75856185486 -0.000000012796 -1840.75856185561 -0.000000000750 -1840.75856185566 -0.000000000050 -1840.75856185569 -0.000000000033 -1840.75856186 17 1.835652228123e+03 -6.678920903074e+03 1.837786681305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326683. IVT= 126882 IEndB= 126882 NGot= 939524096 MDV= 781572954 LenX= 781572954 LenY= 781537169 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.93467302e-01 -1.06235331e+00 -5.07192274e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.020400936 0.032697888 -0.007833561 -0.023934226 0.037224386 0.009711061 0.039746621 0.001965807 0.001505824 -0.003433272 0.001038401 -0.000263919 0.000747306 -0.000390787 -0.000205493 0.005553933 0.006222944 -0.001522443 0.012215660 -0.011901740 0.003823161 -0.007558912 0.014008087 0.003728980 -0.008939193 -0.015317916 -0.004641549 -0.014152256 -0.013403599 0.003475888 -0.004562511 -0.009084858 0.001703770 0.017639856 -0.026764670 -0.007453872 -0.000899114 -0.005240952 -0.001078702 -0.013775430 -0.005185601 0.000495535 -0.017793442 -0.002937602 -0.001405214 -0.002659179 0.002464231 -0.001182753 -0.005587800 -0.001988031 0.000690833 0.004119398 0.002815859 0.001426866 0.006725839 -0.001923492 -0.000825095 0.005365075 -0.001929181 0.001029011 -0.003566622 -0.004451354 -0.001568760 -0.005652665 0.002082180 0.000390435 0.039746621 0.011392797 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1840.77540905459 -1840.77588411898 -0.000475064389 -1840.77586560483 0.000018514145 -1840.77589357147 -0.000027966633 -1840.77595282399 -0.000059252527 -1840.77595076636 0.000002057633 -1840.77595334850 -0.000002582143 -1840.77595330758 0.000000040920 -1840.77595336798 -0.000000060396 -1840.77595336869 -0.000000000705 -1840.77595336893 -0.000000000244 -1840.77595336890 0.000000000025 -1840.77595337 12 1.834514970956e+03 -6.621405567756e+03 1.809686588473e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326683. IVT= 126882 IEndB= 126882 NGot= 939524096 MDV= 781572954 LenX= 781572954 LenY= 781537169 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= 17766 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 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 -100.719345 -100.718501 -100.711239 -9.990689 -9.989720 -9.980623 -9.948802 -9.946420 -9.941161 -9.939640 -9.935491 -9.933479 -9.933360 -9.932744 -9.928739 -9.198227 -9.197398 -9.190279 -7.024350 -7.023538 -7.016054 -7.010221 -7.009551 -7.009362 -7.008737 -7.002315 -7.001937 -0.844729 -0.823697 -0.790727 -0.788114 -0.767521 -0.721955 -0.695691 -0.687257 -0.668521 -0.593587 -0.581679 -0.561876 -0.536513 -0.495677 -0.466246 -0.460023 -0.441022 -0.427676 -0.417041 -0.408290 -0.404879 -0.397203 -0.382655 -0.364678 -0.362983 -0.350343 -0.335407 -0.329837 -0.316448 -0.309136 -0.295452 -0.291361 -0.277152 -0.272395 -0.262043 -0.243601 -0.236726 -0.222138 -0.089395 -0.069401 -0.060594 -0.052211 -0.035251 -0.022636 0.005957 0.058223 0.085380 0.090790 0.098086 0.112422 0.120670 0.128896 0.142508 0.157289 0.171542 0.176729 0.188580 0.198294 0.206495 0.211739 0.243332 0.253661 0.265369 0.269364 0.270626 0.296085 0.303208 0.307552 0.315650 0.319836 0.338796 0.343216 0.349938 0.351436 0.357577 0.359493 0.362184 0.368847 0.370783 0.379428 0.393382 0.398380 0.407134 0.415793 0.425567 0.447012 0.448436 0.454506 0.473791 0.482872 0.489493 0.506157 0.522236 0.525317 0.550473 0.588259 0.595968 0.608186 0.614177 0.618331 0.621116 0.640097 0.657327 0.670823 0.684466 0.692999 0.708575 0.711942 0.734986 0.771126 0.792375 0.809135 0.839467 0.875077 0.888695 0.916139 0.919871 0.939711 0.952535 0.960210 0.981655 1.018820 1.047289 1.092392 1.108640 1.133197 1.156694 1.185946 1.211341 1.235514 1.285827 1.294629 1.411339 1.436474 5.843311 5.846291 5.867608 5.879861 5.885341 5.899410 5.902504 5.908322 5.944308 8.734599 8.811997 8.895689 22.217995 22.390407 22.497863 22.522915 22.542170 22.593278 22.612674 22.664899 22.669445 22.680345 22.746057 22.768884 217.629875 217.715809 217.808771 137.016874 137.016860 137.016873 15.955670 15.955808 15.956165 15.954325 15.954340 15.954541 15.953451 15.954362 15.954643 15.953665 15.955754 15.954508 21.398298 21.398285 21.398064 20.478799 20.478770 20.479023 20.497794 20.498214 20.497811 20.498172 20.497503 20.497576 1.892988 1.840752 2.425288 2.491999 2.223858 1.823519 1.972721 1.954905 2.022899 1.611822 1.616066 1.527936 1.767172 1.244994 1.408042 1.368876 1.706557 1.430110 1.605514 1.491756 1.640681 1.593364 1.140361 1.158958 1.661157 1.545535 1.610667 1.559404 1.575513 1.951121 1.731536 2.274253 2.392222 2.535389 1.459980 1.598304 1.696077 1.579041 1.501900 1.475229 1.598491 2.542225 1.678069 2.628863 2.958039 1.744560 1.380579 1.624171 1.279481 1.394385 1.269109 1.314850 1.280605 1.345431 1.182561 1.420368 1.203659 1.173917 0.998459 1.438668 1.450773 1.534851 1.346691 1.860193 1.242051 1.272923 1.381762 1.478200 1.452536 1.405451 1.748186 1.877429 1.857863 2.058978 1.555849 1.974505 1.576940 2.011309 1.914358 2.105821 1.829368 1.896559 1.934142 2.085543 2.215745 1.603136 1.806577 1.984709 1.828158 1.885781 2.342433 2.524032 1.955073 2.629170 2.308700 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9PX 9PY 9PZ 10PX 10PY 10PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22400 0.97486 1.00985 1.09293 0.92361 1.79912 1.78678 1.80138 0.22736 0.22857 0.22778 0.87980 0.72024 0.90200 0.86832 0.65319 0.94738 0.74383 1.22402 0.97465 1.01026 1.08835 0.93054 1.79741 1.78876 1.80134 0.22768 0.22842 0.22791 0.85588 0.74493 0.90012 0.85670 0.69925 0.95732 0.74384 1.22400 0.97482 1.00995 1.09304 0.92136 1.78109 1.80373 1.80247 0.22896 0.22702 0.22768 0.64830 0.93839 0.91603 0.54382 0.95195 0.96598 1.17436 0.81387 0.75561 0.44713 0.90769 0.90672 0.78591 -0.12891 -0.22314 0.17275 1.17437 0.81387 0.75580 0.44659 0.90280 0.90913 0.78572 -0.12626 -0.19460 0.17190 1.17435 0.81396 0.74951 0.55510 0.90068 0.93032 0.79285 0.02906 0.18751 0.22005 1.17437 0.81402 0.75145 0.55994 0.91610 0.92049 0.77999 0.09140 0.16523 0.22486 1.17434 0.81397 0.74871 0.55693 0.90502 0.92550 0.79529 0.00365 0.19800 0.22207 1.17437 0.81403 0.75068 0.56088 0.92334 0.91187 0.78126 0.09025 0.16505 0.22671 1.17445 0.81390 0.73956 0.69107 0.91168 0.79797 0.83687 -0.02006 -0.07582 0.21788 1.17438 0.81406 0.75373 0.52301 0.92445 0.91003 0.78128 0.02273 0.08676 0.21975 1.17451 0.81393 0.74894 0.66260 0.90265 0.80719 0.82158 -0.02668 -0.02246 0.22661 1.17442 0.81412 0.75634 0.52489 0.92097 0.91644 0.76678 -0.00236 0.11053 0.23091 1.17445 0.81395 0.74207 0.67515 0.76600 0.93227 0.84855 -0.03887 -0.01931 0.21772 1.17439 0.81410 0.75434 0.53194 0.95004 0.88465 0.77938 0.16348 -0.01371 0.20168 0.51081 0.21871 0.51473 0.23607 0.51169 0.22151 0.51572 0.24028 0.51047 0.22978 0.51454 0.24990 0.51094 0.22766 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 Cl Cl Cl C C C C C C C C C C C C H H H H H H H -0.011020 -0.057365 -0.002428 0.388007 0.360670 -0.353391 -0.397849 -0.343490 -0.398440 -0.087511 -0.210183 -0.108874 -0.213049 -0.111976 -0.240287 0.270478 0.249197 0.266795 0.244008 0.259751 0.235559 0.261397 0.00000 -6.58562885e-01 -1.25659491e+00 -6.95253350e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6739 -3.1939 -0.1767 3.6103 -115.2692 -100.9410 -110.7976 2.7009 3.7869 -0.1144 -6.2666 8.0616 -1.7950 2.7009 3.7869 -0.1144 -139.2778 -106.1997 -4.0738 -24.6518 -74.8389 -9.1566 -23.8356 -27.4583 -2.2474 -6.5466 -6685.6523 -1365.7127 -236.3152 144.0561 131.9697 58.5749 2.5325 66.8503 3.0103 -1342.9208 -1187.9556 -277.8727 4.2052 45.4092 15.3298 0 -1840.7759534 9.248E-9 2.82E-4 -4.6590588,5.9935982,-1.3345393,2.008073,2.8154876,-0.0850346 C01 [X(C12H7Cl3)] -0.6585629 -1.2565949 -0.0695253 @ -0.000280578 -0.000317272 0.000100543 -0.000354097 0.000472905 0.000126766 -0.000584767 -0.000111758 -0.000001282 0.000145312 -0.000271385 0.000003908 0.000087329 -0.000318094 -0.000023529 -0.000410205 0.000317701 -0.000217395 -0.000558807 0.000207264 0.000061531 0.000141513 0.000341107 0.000218853 0.000350269 0.000402855 -0.000017796 0.000673054 -0.000102532 0.000051580 0.000454104 -0.000222745 0.000106323 0.000419622 -0.000953391 -0.000274257 -0.000103453 -0.000379460 -0.000111843 0.000327450 0.000591363 -0.000144046 -0.000147129 0.000559499 0.000162763 -0.000070980 -0.000094229 0.000056144 0.000044795 -0.000010258 -0.000013711 -0.000028541 -0.000044986 -0.000057695 -0.000095538 -0.000062929 -0.000001606 -0.000170148 0.000013953 -0.000037784 0.000073850 0.000047382 0.000031151 0.000086945 -0.000064991 -0.000018617 250.48739999999987 AuxInfo=1/0/N:13,9,15,7,11,8,6,5,4,12,14,10,2,3,1/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:22ClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1s6;s7;s2s8;s9;s3s10s11;s12s13;s6;s7;s8;s9;s11;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000037806 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H7Cl3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 250.48739999999987 0 1 AuxInfo=1/0/N:13,9,15,7,11,8,6,5,4,12,14,10,2,3,1/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:22ClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1s6;s7;s2s8;s9;s3s10s11;s12s13;s6;s7;s8;s9;s11;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2958.inp" -scrdir="/scratch/" chk=000037806-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 000037806 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000941 0.000283 0.023576 0.008355 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.000572e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1136.4280147595 188 424 188 65 65 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 22 22 22 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 0 250.48739999999987 AuxInfo=1/0/N:13,9,15,7,11,8,6,5,4,12,14,10,2,3,1/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:22ClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1s6;s7;s2s8;s9;s3s10s11;s12s13;s6;s7;s8;s9;s11;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.688467 0.000000 3.293832 9.601773 0.000000 4.111602 5.310213 4.659286 0.000000 5.297833 4.115694 6.150553 1.491291 0.000000 2.774402 5.575558 4.126139 1.420211 2.531380 0.000000 4.623290 6.524016 4.099998 1.422290 2.537769 2.437731 0.000000 5.550029 2.785286 6.986696 2.530282 1.422171 3.020330 3.767445 0.000000 6.512521 4.618770 6.983833 2.535293 1.422518 3.765906 3.035326 2.445149 0.000000 1.812402 6.916586 2.818007 2.458472 3.825109 1.407003 2.811250 4.402456 4.945798 0.000000 4.120389 7.703609 2.782048 2.464239 3.832642 2.818270 1.407950 4.947656 4.418032 2.437470 0.000000 6.890562 1.822986 8.369189 3.813301 2.443590 4.399320 4.934354 1.405143 2.795831 5.793683 6.212059 0.000000 7.688141 4.099881 8.376366 3.830874 2.462754 4.947387 4.420168 2.823561 1.410293 6.222867 5.815060 2.418226 0.000000 2.813998 7.879031 1.809985 2.849526 4.340813 2.446239 2.442074 5.209510 5.216668 1.411590 1.410429 6.579122 6.595363 0.000000 7.872092 2.791351 9.012507 4.353277 2.861990 5.225268 5.231350 2.465207 2.455492 6.601565 6.608704 1.408501 1.413714 7.202802 0.000000 2.865911 4.974266 4.974250 2.189562 2.760581 1.094130 3.439114 2.764835 4.068993 2.156404 3.911699 4.054852 5.036903 3.426394 5.051972 0.000000 5.717364 6.701467 4.942753 2.185466 2.760162 3.435305 1.094440 4.066533 2.774061 3.905197 2.161086 5.016719 4.065974 3.425906 5.051164 4.355834 0.000000 4.944101 2.896885 6.721014 2.759469 2.192312 2.765314 4.068398 1.094252 3.445543 4.052806 5.035415 2.167135 3.917148 5.034726 3.446269 2.290506 4.574153 0.000000 6.688039 5.713295 6.698154 2.751573 2.183240 4.056752 2.767365 3.440029 1.094949 5.022492 4.056176 3.890316 2.169769 5.030022 3.441204 4.567358 2.290019 4.358079 0.000000 4.979787 8.639728 2.890345 3.457389 4.715822 3.912154 2.179850 5.895922 5.095814 3.425123 1.093972 7.099660 6.468631 2.165935 7.376970 5.005537 2.495792 6.043069 4.564995 0.000000 8.621656 4.961747 9.094885 4.708352 3.452665 5.890807 5.089754 3.918662 2.174722 7.105799 6.459658 3.412453 1.095139 7.356701 2.170621 6.042019 4.564772 5.012274 2.495731 6.992113 0.000000 8.898486 2.923483 10.105998 5.446743 3.955461 6.291563 6.302044 3.452318 3.452270 7.677108 7.687833 2.180198 2.191588 8.296262 1.093532 6.052863 6.060255 4.341011 4.350758 8.431475 2.518129 0.000000 C12H7Cl3 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 0 250.48739999999987 AuxInfo=1/0/N:13,9,15,7,11,8,6,5,4,12,14,10,2,3,1/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:22ClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1s6;s7;s2s8;s9;s3s10s11;s12s13;s6;s7;s8;s9;s11;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.8936717 0.1790344 0.1530167 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= 6786 NPrTT= 33229 LenC2= 5795 LenP2D= 18720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.68D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 181 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1840.53863984373 -1840.55050607003 -0.011866226306 -1840.70611096530 -0.155604895272 -1840.70067770973 0.005433255576 -1840.76631968525 -0.065641975523 -1840.77540690552 -0.009087220265 -1840.77577262436 -0.000365718849 -1840.77584607042 -0.000073446051 -1840.77584917977 -0.000003109350 -1840.77596081174 -0.000111631978 -1840.77596058784 0.000000223902 -1840.77596082776 -0.000000239920 -1840.77596110929 -0.000000281525 -1840.77596112352 -0.000000014231 -1840.77596112483 -0.000000001312 -1840.77596112491 -0.000000000077 -1840.77596112490 0.000000000004 -1840.77596112 17 1.834514978613e+03 -6.621405624632e+03 1.809686670135e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326987. IVT= 127186 IEndB= 127186 NGot= 939524096 MDV= 781572650 LenX= 781572650 LenY= 781536865 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= 17766 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161206630. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.16D-14 1.45D-09 XBig12= 5.82D+02 1.77D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.16D-14 1.45D-09 XBig12= 7.33D+01 2.45D+00. 66 vectors produced by pass 2 Test12= 1.16D-14 1.45D-09 XBig12= 6.03D-01 1.46D-01. 66 vectors produced by pass 3 Test12= 1.16D-14 1.45D-09 XBig12= 1.32D-03 3.57D-03. 60 vectors produced by pass 4 Test12= 1.16D-14 1.45D-09 XBig12= 2.95D-07 4.57D-05. 14 vectors produced by pass 5 Test12= 1.16D-14 1.45D-09 XBig12= 3.50D-11 4.15D-07. 2 vectors produced by pass 6 Test12= 1.16D-14 1.45D-09 XBig12= 5.81D-15 7.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 340 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.463 -2.687 164.015 5.947 -2.130 66.946 457.057 -5.092 345.142 14.194 -5.170 105.401 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1060.500S Sat May 6 16:49:51 2017 -100.71934 -100.71850 -100.71123 -9.99069 -9.98972 -9.98062 -9.94880 -9.94642 -9.94116 -9.93964 -9.93549 -9.93348 -9.93336 -9.93274 -9.92874 -9.19822 -9.19740 -9.19027 -7.02435 -7.02354 -7.01605 -7.01022 -7.00955 -7.00936 -7.00874 -7.00231 -7.00193 -0.84473 -0.82370 -0.79073 -0.78811 -0.76752 -0.72195 -0.69569 -0.68726 -0.66852 -0.59359 -0.58168 -0.56188 -0.53651 -0.49568 -0.46625 -0.46002 -0.44102 -0.42768 -0.41704 -0.40829 -0.40488 -0.39720 -0.38266 -0.36468 -0.36298 -0.35034 -0.33541 -0.32984 -0.31645 -0.30913 -0.29545 -0.29136 -0.27716 -0.27239 -0.26204 -0.24360 -0.23672 -0.22214 -0.08940 -0.06940 -0.06059 -0.05221 -0.03525 -0.02264 0.00596 0.05822 0.08538 0.09079 0.09809 0.11242 0.12067 0.12890 0.14251 0.15729 0.17154 0.17673 0.18858 0.19829 0.20650 0.21174 0.24334 0.25365 0.26537 0.26937 0.27063 0.29609 0.30322 0.30755 0.31565 0.31983 0.33879 0.34321 0.34992 0.35144 0.35757 0.35949 0.36219 0.36884 0.37077 0.37943 0.39337 0.39838 0.40711 0.41579 0.42557 0.44702 0.44844 0.45451 0.47379 0.48288 0.48949 0.50616 0.52223 0.52532 0.55048 0.58826 0.59597 0.60819 0.61418 0.61833 0.62111 0.64012 0.65734 0.67082 0.68447 0.69300 0.70859 0.71195 0.73498 0.77113 0.79238 0.80913 0.83949 0.87508 0.88870 0.91614 0.91987 0.93972 0.95254 0.96021 0.98166 1.01882 1.04730 1.09240 1.10866 1.13320 1.15669 1.18595 1.21134 1.23551 1.28583 1.29463 1.41133 1.43647 5.84332 5.84630 5.86761 5.87987 5.88534 5.89941 5.90250 5.90832 5.94432 8.73460 8.81200 8.89569 22.21799 22.39041 22.49786 22.52291 22.54217 22.59328 22.61267 22.66490 22.66944 22.68034 22.74606 22.76888 217.62988 217.71581 217.80877 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 Cl Cl Cl C C C C C C C C C C C C H H H H H H H -0.011026 -0.057363 -0.002427 0.388087 0.360688 -0.353415 -0.397888 -0.343504 -0.398423 -0.087515 -0.210167 -0.108873 -0.213047 -0.111985 -0.240280 0.270463 0.249197 0.266777 0.243995 0.259751 0.235558 0.261398 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 Cl Cl Cl C C C C C C C C C C C C -0.011026 -0.057363 -0.002427 0.388087 0.360688 -0.082952 -0.148691 -0.076727 -0.154427 -0.087515 0.049584 -0.108873 0.022511 -0.111985 0.021118 0.00000 6.16455972e-01 -1.27540895e+00 1.03887214e-01 2.62462860e+02 -2.68708356e+00 1.64014869e+02 5.94706842e+00 -2.12990171e+00 6.69461656e+01 -4.1590 -0.0029 -0.0027 -0.0027 4.3735 6.3380 34.1798 55.2997 74.7841 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 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 34.1260 55.2988 74.7830 129.8685 180.6317 185.1476 192.6804 215.8176 249.8830 293.2416 338.8122 379.8418 416.4466 427.3925 443.3357 460.2389 495.1331 543.9041 603.3021 638.3079 666.3145 691.0862 703.4009 707.6165 788.9618 814.9884 824.2022 879.1808 893.2457 906.5380 953.4759 977.2932 983.3322 999.3961 1038.5603 1079.3324 1096.8630 1124.1317 1152.3668 1183.8056 1252.6712 1277.9919 1297.7845 1340.6748 1367.3524 1392.7106 1417.5294 1449.6793 1484.8345 1553.4881 1573.9081 1596.2417 1606.1962 3138.1404 3150.2202 3157.3134 3159.4686 3162.9308 3173.4464 3177.9204 11.5171 8.1407 8.4722 6.1507 24.1824 5.3986 7.2497 7.8141 8.6277 6.5790 6.4342 9.9526 8.7870 3.5278 3.1217 4.6104 8.0971 5.3300 5.1105 7.2301 7.0587 2.5234 3.8326 4.6673 1.4249 6.2299 1.4108 1.4106 1.4905 1.4462 1.3619 1.4383 4.6612 5.9761 4.0040 1.9167 1.6250 2.3298 1.4214 1.1014 1.4045 1.7145 1.6548 3.3952 10.0545 4.8485 2.9107 2.3140 3.0978 6.7381 7.1672 6.6038 6.6728 1.0870 1.0887 1.0931 1.0928 1.0918 1.0967 1.0979 0.0079 0.0147 0.0279 0.0611 0.4649 0.1090 0.1586 0.2144 0.3174 0.3333 0.4352 0.8460 0.8979 0.3797 0.3615 0.5754 1.1696 0.9290 1.0959 1.7356 1.8464 0.7101 1.1172 1.3769 0.5226 2.4380 0.5646 0.6424 0.7007 0.7002 0.7295 0.8094 2.6555 3.5167 2.5445 1.3156 1.1519 1.7346 1.1121 0.9094 1.2985 1.6498 1.6421 3.5956 11.0757 5.5409 3.4460 2.8653 4.0240 9.5808 10.4606 9.9138 10.1428 6.3069 6.3654 6.4203 6.4269 6.4353 6.5074 6.5326 0.1326 0.1612 0.1611 0.4919 0.0059 0.0862 0.1242 0.2502 1.1794 0.6744 0.6863 8.6782 1.0113 9.6249 1.9757 5.3283 19.3885 1.8224 4.3324 7.1505 10.8005 18.2387 16.3599 14.1606 72.9311 71.0290 22.5770 25.2536 1.4123 0.7763 1.0218 0.6201 2.0499 31.1498 16.5630 18.6205 9.4322 52.7456 1.3813 0.5385 1.1938 12.5794 0.1158 21.0669 1.1011 10.2548 11.4708 136.5426 10.2238 45.4328 29.4748 3.2679 34.1128 8.7840 2.5101 9.6714 3.5034 0.1010 3.1110 6.0240 17 17 17 6 6 6 6 6 6 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