Gaussian 09 GINC-KIMIK2025 CBGUSER 000054847 EM64L-G09RevD.01 19-May-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 353.3921999999999 0 1 AuxInfo=1/0/N:18,15,17,19,16,14,13,11,12,10,9,8,5,4,3,2,1,7,6/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:22ClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s1s8;s2s9;s3s10;s11;s4s12;s13s16;s14;s5s15s18;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19761.inp" -scrdir="/scratch/" chk=000054847.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 000054847 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 35 35 16 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 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 (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 6 7 7 8 8 9 10 10 11 12 13 14 15 15 16 17 18 18 12 13 14 16 19 8 10 9 11 9 12 13 11 14 15 16 17 18 19 20 17 21 19 22 1.7355 1.7261 1.7261 1.7302 1.7214 1.3718 1.3719 1.3719 1.3719 1.394 1.3946 1.3943 1.3942 1.3945 1.3945 1.3951 1.3951 1.3952 1.3951 1.0873 1.3961 1.0884 1.396 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 8 9 6 6 9 7 7 8 6 6 11 7 7 10 1 1 8 2 2 9 3 3 10 11 11 19 4 4 12 13 13 16 14 14 19 5 5 15 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 11 9 12 12 8 13 13 11 14 14 10 15 15 8 16 16 9 17 17 10 18 18 19 20 20 12 17 17 16 21 21 19 22 22 15 18 18 115.7179 115.7206 122.1498 117.6547 120.1955 122.1379 117.6558 120.2063 122.1358 117.6661 120.1981 122.138 117.6704 120.1916 119.4011 120.9351 119.6636 121.5299 118.806 119.6641 121.5119 118.8229 119.6651 119.671 119.7852 120.5438 122.3508 117.5141 120.1351 120.1354 119.8376 120.027 120.1353 120.0295 119.8352 119.925 119.9361 120.1389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 10 10 8 8 11 11 9 9 6 6 12 12 6 6 9 9 7 7 8 8 6 6 14 14 6 6 11 11 7 7 10 10 1 1 8 8 2 2 9 9 3 3 10 10 11 11 20 20 4 4 12 12 14 14 22 22 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 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 8 8 10 10 9 9 11 11 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19 9 12 11 14 8 13 10 15 7 13 7 13 1 16 1 16 2 17 2 17 7 15 7 15 3 18 3 18 19 20 19 20 4 17 4 17 16 21 16 21 19 22 19 22 5 18 5 18 13 21 13 21 5 15 5 15 0.0046 -179.9909 -0.0143 179.9907 -0.0046 179.9911 -0.0051 -179.9952 0.0049 -179.9907 -179.9996 0.0048 -0.1596 179.9956 179.8448 0.0 -0.0227 179.9995 179.9731 -0.0047 0.0153 -179.9949 -179.9899 -0.0001 -0.1472 179.9951 179.8578 0.0001 179.9904 -0.0184 0.0001 179.9913 0.1477 -179.8471 179.99 -0.0048 -179.9785 0.0236 0.0 -179.9979 -179.8616 0.1127 0.0 179.9743 179.9701 0.0 -0.021 -179.9912 -179.9903 0.0077 0.0048 -179.9973 -179.9701 0.0 0.0555 -179.9743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 132 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= 9870 NPrTT= 47989 LenC2= 7931 LenP2D= 24654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.60D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02064 0.02115 0.02134 0.02144 0.02146 0.02146 0.02147 0.02148 0.02148 0.02149 0.02150 0.02153 0.02153 0.02157 0.02158 0.02158 0.02158 0.02158 0.02159 0.15269 0.16002 0.16006 0.16171 0.23517 0.23663 0.24521 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25056 0.25083 0.25642 0.29108 0.32036 0.32607 0.32929 0.33218 0.35002 0.35029 0.35161 0.39192 0.42370 0.42561 0.42710 0.45084 0.46196 0.46386 0.46493 0.46506 0.46528 0.47023 0.47369 0.48740 0.49659 0.50545 0.51375 RFO step: Lambda=-5.86947076D-06. 1 2 0.00071557 0.00000045 0.00000029 0.00000018 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 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.39390 3.40815 3.40915 3.41044 3.42552 2.66902 2.67739 2.67084 2.67957 2.67833 2.66444 2.65715 2.67586 2.65819 2.64955 2.67331 2.66155 2.66736 2.66330 2.06394 2.65879 2.06394 2.65886 2.06388 2.02732 2.03178 2.12534 2.05471 2.10314 2.12973 2.06988 2.08358 2.13416 2.07406 2.07497 2.11805 2.04419 2.12095 2.07488 2.13017 2.07814 2.08517 2.08883 2.10919 2.08312 2.08716 2.11291 2.05905 2.08880 2.13533 2.10330 2.06863 2.11126 2.08107 2.10054 2.10158 2.06411 2.10026 2.11882 2.07428 2.07452 2.13439 0.00009 -3.14153 -0.00011 3.14150 -0.00008 3.14157 0.00006 -3.14150 0.00001 3.14154 -3.14156 -0.00003 0.00015 -3.14148 -3.14146 0.00009 0.00003 3.14149 -3.14150 -0.00004 0.00003 -3.14159 -3.14158 -0.00001 0.00012 -3.14151 -3.14145 0.00010 3.14149 0.00001 -0.00008 -3.14155 -0.00020 3.14147 3.14144 -0.00008 3.14152 -0.00005 0.00005 -3.14152 3.14146 -0.00011 -0.00009 3.14153 -3.14149 0.00009 -0.00002 3.14156 -3.14151 0.00006 0.00001 3.14158 3.14157 -0.00001 -0.00005 3.14156 -0.00066 -0.00003 -0.00006 -0.00024 0.00033 -0.00015 -0.00063 -0.00064 0.00005 -0.00023 0.00004 -0.00012 -0.00042 -0.00004 0.00017 -0.00047 -0.00021 -0.00027 -0.00050 -0.00005 0.00027 -0.00014 0.00012 -0.00014 -0.00029 -0.00038 0.00012 -0.00017 0.00005 0.00020 -0.00007 -0.00013 0.00018 -0.00011 -0.00007 0.00016 -0.00019 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00025 0.00023 0.00005 -0.00024 0.00019 -0.00006 0.00007 -0.00001 0.00017 -0.00023 0.00007 -0.00023 0.00005 0.00019 -0.00024 0.00011 0.00013 -0.00013 -0.00004 0.00017 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 0.00021 0.00099 0.00105 0.00093 0.00165 0.00045 0.00023 0.00012 0.00065 -0.00020 -0.00006 -0.00021 -0.00036 -0.00019 0.00022 -0.00034 -0.00017 -0.00009 -0.00032 -0.00025 -0.00036 -0.00016 -0.00047 -0.00022 -0.00064 -0.00064 0.00030 -0.00005 -0.00024 0.00034 0.00001 -0.00035 0.00037 0.00009 -0.00046 0.00026 -0.00042 0.00015 -0.00014 -0.00005 0.00019 -0.00044 -0.00043 0.00088 -0.00040 -0.00044 0.00084 -0.00038 0.00018 0.00020 -0.00020 -0.00019 0.00039 -0.00086 0.00046 0.00040 -0.00093 0.00048 0.00045 -0.00038 -0.00040 0.00078 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00004 -0.00001 0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00004 -0.00001 0.00004 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00006 -0.00004 0.00000 0.00001 0.00002 0.00003 0.00003 0.00001 -0.00003 -0.00004 0.00002 0.00003 0.00000 0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00215 -0.00051 -0.00064 -0.00116 0.00022 -0.00050 -0.00135 -0.00129 -0.00018 -0.00031 0.00020 -0.00006 -0.00064 0.00011 0.00028 -0.00076 -0.00029 -0.00048 -0.00086 0.00005 0.00099 -0.00031 0.00071 -0.00024 -0.00079 -0.00107 0.00027 -0.00063 0.00036 0.00062 -0.00024 -0.00038 0.00049 -0.00048 -0.00001 0.00048 -0.00048 0.00000 0.00002 0.00009 -0.00011 0.00029 -0.00074 0.00045 0.00041 -0.00068 0.00027 -0.00006 0.00022 -0.00017 0.00077 -0.00086 0.00009 -0.00042 -0.00030 0.00071 -0.00049 0.00015 0.00034 -0.00036 0.00007 0.00029 -0.00001 0.00002 0.00003 0.00003 0.00002 -0.00006 -0.00001 -0.00004 -0.00001 0.00007 -0.00004 0.00004 -0.00009 -0.00015 -0.00006 -0.00012 -0.00005 0.00013 -0.00012 0.00006 -0.00002 0.00002 -0.00002 0.00002 -0.00010 -0.00015 -0.00009 -0.00014 0.00016 -0.00001 0.00012 -0.00005 0.00015 0.00004 0.00021 0.00010 0.00010 0.00006 -0.00008 -0.00012 0.00007 0.00005 0.00013 0.00011 -0.00014 -0.00013 0.00003 0.00004 -0.00011 -0.00007 0.00000 0.00004 0.00001 0.00001 0.00003 0.00003 -0.00194 0.00048 0.00041 -0.00023 0.00188 -0.00005 -0.00112 -0.00117 0.00047 -0.00051 0.00015 -0.00027 -0.00099 -0.00008 0.00049 -0.00111 -0.00046 -0.00056 -0.00118 -0.00019 0.00064 -0.00047 0.00024 -0.00046 -0.00142 -0.00171 0.00057 -0.00068 0.00011 0.00096 -0.00023 -0.00073 0.00086 -0.00038 -0.00047 0.00075 -0.00090 0.00015 -0.00012 0.00003 0.00009 -0.00015 -0.00117 0.00133 0.00001 -0.00112 0.00111 -0.00044 0.00041 0.00003 0.00057 -0.00105 0.00048 -0.00128 0.00016 0.00111 -0.00142 0.00064 0.00078 -0.00074 -0.00033 0.00107 -0.00001 0.00002 0.00004 0.00004 0.00002 -0.00005 0.00000 -0.00003 -0.00002 0.00006 -0.00005 0.00002 -0.00010 -0.00011 -0.00007 -0.00008 -0.00005 0.00012 -0.00012 0.00004 -0.00003 0.00000 -0.00004 0.00000 -0.00011 -0.00011 -0.00010 -0.00010 0.00014 -0.00001 0.00010 -0.00004 0.00014 0.00005 0.00015 0.00006 0.00011 0.00008 -0.00006 -0.00009 0.00010 0.00007 0.00010 0.00007 -0.00012 -0.00011 0.00003 0.00005 -0.00008 -0.00005 0.00001 0.00004 0.00002 0.00000 0.00005 0.00004 3.39196 3.40863 3.40956 3.41021 3.42739 2.66896 2.67627 2.66967 2.68004 2.67782 2.66459 2.65688 2.67487 2.65811 2.65005 2.67220 2.66109 2.66679 2.66212 2.06374 2.65943 2.06347 2.65909 2.06342 2.02589 2.03007 2.12591 2.05402 2.10325 2.13069 2.06965 2.08285 2.13502 2.07367 2.07450 2.11879 2.04329 2.12111 2.07475 2.13021 2.07822 2.08502 2.08765 2.11052 2.08313 2.08604 2.11402 2.05861 2.08921 2.13536 2.10387 2.06757 2.11174 2.07979 2.10070 2.10270 2.06269 2.10089 2.11961 2.07354 2.07419 2.13545 0.00007 -3.14151 -0.00007 3.14155 -0.00006 3.14152 0.00006 -3.14154 -0.00001 -3.14159 3.14157 -0.00001 0.00005 -3.14159 -3.14153 0.00002 -0.00002 -3.14157 3.14156 0.00001 0.00000 -3.14158 3.14157 -0.00001 0.00002 3.14157 -3.14155 0.00000 -3.14156 0.00001 0.00002 3.14159 -0.00005 3.14152 3.14159 -0.00002 -3.14156 0.00002 -0.00001 3.14158 3.14156 -0.00004 0.00001 -3.14159 3.14158 -0.00001 0.00002 -3.14158 -3.14159 0.00001 0.00002 -3.14157 3.14159 0.00000 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000663 0.000170 0.002628 0.000716 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.327667e-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 R24 1 2 3 4 5 6 6 7 7 8 8 9 10 10 11 12 13 14 15 15 16 17 18 18 12 13 14 16 19 8 10 9 11 9 12 13 11 14 15 16 17 18 19 20 17 21 19 22 1.796 1.8035 1.804 1.8047 1.8127 1.4124 1.4168 1.4133 1.418 1.4173 1.41 1.4061 1.416 1.4067 1.4021 1.4147 1.4084 1.4115 1.4094 1.0922 1.407 1.0922 1.407 1.0922 -DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-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 A37 A38 8 9 6 6 9 7 7 8 6 6 11 7 7 10 1 1 8 2 2 9 3 3 10 11 11 19 4 4 12 13 13 16 14 14 19 5 5 15 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 11 9 12 12 8 13 13 11 14 14 10 15 15 8 16 16 9 17 17 10 18 18 19 20 20 12 17 17 16 21 21 19 22 22 15 18 18 116.1567 116.4124 121.773 117.726 120.501 122.0245 118.5953 119.3802 122.2783 118.8347 118.887 121.3551 117.1233 121.5215 118.8816 122.0499 119.0685 119.4714 119.6809 120.8477 119.354 119.5853 121.0608 117.9747 119.6797 122.3456 120.5102 118.5235 120.9662 119.2364 120.3518 120.4118 118.2646 120.3359 121.3995 118.8475 118.8611 122.2914 -DE/DX = -0.0003|-DE/DX = -0.0004|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 10 10 8 8 11 11 9 9 6 6 12 12 6 6 9 9 7 7 8 8 6 6 14 14 6 6 11 11 7 7 10 10 1 1 8 8 2 2 9 9 3 3 10 10 11 11 20 20 4 4 12 12 14 14 22 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 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 8 8 10 10 9 9 11 11 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 9 12 11 14 8 13 10 15 7 13 7 13 1 16 1 16 2 17 2 17 7 15 7 15 3 18 3 18 19 20 19 20 4 17 4 17 16 21 16 21 19 22 19 22 5 18 5 18 13 21 13 21 5 15 5 0.0049 -179.9963 -0.0061 179.995 -0.0048 179.9989 0.0036 -179.9949 0.0005 -180.0032 180.0018 -0.002 0.0088 -179.9935 -179.9924 0.0053 0.0015 -180.0058 180.0051 -0.0022 0.002 -179.9996 180.0008 -0.0007 0.007 180.0047 -179.9919 0.0058 -180.0061 0.0008 -0.0046 180.0023 -0.0112 179.993 179.9912 -0.0045 -180.0044 -0.0031 0.003 180.0043 179.9924 -0.0061 -0.0052 -180.0038 180.0061 0.0052 -0.0011 -180.0019 -179.9954 0.0033 0.0004 -180.0009 179.9988 -0.0004 -0.0027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.3921999999999 AuxInfo=1/0/N:18,15,17,19,16,14,13,11,12,10,9,8,5,4,3,2,1,7,6/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:22ClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s1s8;s2s9;s3s10;s11;s4s12;s13s16;s14;s5s15s18;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.258083 0.000000 4.749181 7.887060 0.000000 3.213171 5.352823 7.688465 0.000000 8.768092 7.634391 5.383464 10.621661 0.000000 2.898488 5.148019 2.944876 5.108291 5.878799 0.000000 5.127097 2.944888 5.148072 5.885645 5.066856 2.853711 0.000000 2.707945 4.018727 4.315326 4.026664 6.622123 1.371774 2.420696 0.000000 4.008662 2.727735 5.228046 4.515261 6.285923 2.420734 1.371890 1.393953 0.000000 4.268214 5.228170 2.727660 6.320398 4.507595 1.371931 2.420866 2.323208 2.709457 0.000000 5.191867 4.315434 4.018853 6.642455 3.997120 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-0.13198 -0.02655 0.19958 1.17425 0.81397 0.77358 0.21899 0.85494 0.88343 0.86913 -0.10727 -0.00777 0.20736 1.17423 0.81389 0.72709 0.76434 0.94053 0.80623 0.88439 0.07754 -0.05568 0.24965 1.17426 0.81391 0.73414 0.74588 0.95565 0.80504 0.86642 0.13944 -0.07370 0.25775 1.17427 0.81390 0.73579 0.73974 0.95765 0.80650 0.85952 0.08370 -0.07048 0.25598 1.17425 0.81405 0.74452 0.56171 0.89575 0.95880 0.80728 0.00473 0.18736 0.21989 1.17430 0.81392 0.74091 0.64491 0.82387 0.92989 0.86042 -0.10761 0.02599 0.24451 1.17430 0.81402 0.74853 0.50884 0.93522 0.90915 0.80091 0.11288 0.02138 0.20843 1.17430 0.81403 0.74824 0.50939 0.93222 0.91298 0.80139 0.11165 -0.00089 0.21036 1.17433 0.81401 0.74952 0.61719 0.83488 0.93232 0.84304 -0.05789 -0.00322 0.25329 0.50878 0.20007 0.50859 0.20616 0.50973 0.20915 0.2873 1.0669 -0.0001 1.1049 -138.9793 -144.7912 -142.3366 -4.9405 0.0024 0.0007 3.0564 -2.7555 -0.3009 -4.9405 0.0024 0.0007 26.8945 42.3514 -0.0077 18.0048 17.5787 0.0071 10.7044 12.3926 -0.0061 -0.0184 -7981.6378 -3035.0264 -149.8472 -237.6434 -0.1615 -57.9144 0.0178 -0.1593 0.0023 -1815.5485 -1399.3825 -552.8382 0.0006 0.0025 -24.7170 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.3921999999999 AuxInfo=1/0/N:18,15,17,19,16,14,13,11,12,10,9,8,5,4,3,2,1,7,6/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:22ClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s1s8;s2s9;s3s10;s11;s4s12;s13s16;s14;s5s15s18;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.421872 0.000000 4.802841 8.032368 0.000000 3.284111 5.537162 7.817094 0.000000 8.974543 7.765033 5.554316 10.880735 0.000000 2.952177 5.249988 2.992703 5.214567 6.032866 0.000000 5.240364 2.988058 5.248135 6.033688 5.183878 2.910484 0.000000 2.767615 4.098973 4.403109 4.106626 6.798598 1.412382 2.476046 0.000000 4.097059 2.779405 5.331459 4.621193 6.446938 2.472185 1.413349 1.417312 0.000000 4.365771 5.329092 2.778706 6.474173 4.616457 1.416814 2.470876 2.401343 2.784047 0.000000 5.313828 4.403512 4.093851 6.818369 4.079173 2.480967 1.417967 2.796512 2.406478 1.416004 0.000000 1.795977 4.626312 5.164053 2.801897 8.189857 2.415738 3.759184 1.409961 2.454650 3.687984 4.206471 0.000000 4.618446 1.803514 6.685386 4.082192 7.608033 3.743356 2.424257 2.437486 1.406104 4.190004 3.695311 2.822800 0.000000 5.133903 6.681189 1.804044 7.645281 4.088767 2.430720 3.740833 3.692779 4.190461 1.406656 2.430677 4.845503 5.596511 0.000000 6.670239 5.142076 4.632839 8.196676 2.781624 3.764257 2.406087 4.198528 3.678684 2.459038 1.402083 5.608469 4.829792 2.828807 0.000000 2.814827 4.091703 6.560233 1.804726 9.121646 3.710821 4.229548 2.434630 2.816681 4.835963 5.046097 1.414655 2.428775 6.102704 6.411053 0.000000 4.123583 2.784227 7.221857 2.767967 8.876970 4.235626 3.724213 2.823744 2.447803 5.046950 4.854280 2.455413 1.408430 6.425352 6.097839 1.406973 0.000000 6.532075 7.216977 2.785920 8.912801 2.779883 3.734465 4.236611 4.854872 5.049951 2.453539 2.819133 6.114911 6.426045 1.411505 2.466714 7.289473 7.431976 0.000000 7.163778 6.532076 4.086219 9.125189 1.812706 4.220234 3.691314 5.024819 4.816037 2.803754 2.409559 6.402339 6.078711 2.419282 1.409359 7.390811 7.263839 1.407007 0.000000 7.454669 4.847224 5.724830 8.632363 2.944391 4.640935 2.608207 4.826763 4.013482 3.442051 2.162220 6.213842 4.931495 3.920848 1.092187 6.827741 6.295021 3.463826 2.196879 0.000000 4.989202 2.920885 8.313002 2.894149 9.781850 5.327759 4.598121 3.915934 3.436651 6.113239 5.825206 3.444953 2.175123 7.500502 7.002040 2.174448 1.092190 8.471204 8.227183 7.086982 0.000000 7.246414 8.308052 2.921707 9.821103 2.925343 4.607247 5.328733 5.825252 6.115986 3.441250 3.911289 7.020033 7.501241 2.177697 3.457863 8.253183 8.471481 1.092157 2.184879 4.372082 9.522536 0.000000 0.3585303 0.1423312 0.1018846 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= 214 214 215 215 215 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= 9870 NPrTT= 47989 LenC2= 7868 LenP2D= 24332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.09D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 213 213 213 213 214 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2908.33230768873 -2908.38101399207 -0.048706303347 -2908.51186988557 -0.130855893494 -2908.50548213121 0.006387754362 -2908.56271520659 -0.057233075384 -2908.56453896927 -0.001823762676 -2908.56474382617 -0.000204856908 -2908.56475195577 -0.000008129594 -2908.56475450361 -0.000002547838 -2908.56487311485 -0.000118611244 -2908.56487355193 -0.000000437081 -2908.56487306632 0.000000485607 -2908.56487366080 -0.000000594474 -2908.56487366655 -0.000000005756 -2908.56487366690 -0.000000000348 -2908.56487366699 -0.000000000088 -2908.56487366695 0.000000000045 -2908.56487367 17 2.900880309376e+03 -1.088839949352e+04 3.076903584382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906983. IVT= 188514 IEndB= 188514 NGot= 939524096 MDV= 548273022 LenX= 548273022 LenY= 548216885 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13035385e-01 4.19747259e-01 -3.51055804e-05 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 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 -0.000164087 -0.030259517 0.000018046 0.005338239 0.036102896 -0.000000501 -0.005302619 -0.035835231 0.000000810 -0.031347716 -0.016591913 -0.000006361 0.037642684 0.018029510 -0.000002833 -0.006978622 -0.025666493 -0.000004569 0.003055267 0.026101173 -0.000006855 -0.017153183 0.001459566 0.000050721 -0.015382322 0.005984504 0.000026782 0.013959778 -0.004730305 -0.000044323 0.029494656 -0.000636136 -0.000010846 -0.001329944 0.007117348 -0.000121457 -0.007883085 -0.023925267 0.000009690 0.007199313 0.025322197 0.000089263 -0.001556548 0.012337682 -0.000003608 0.013291052 0.017472430 0.000029149 -0.006503814 0.004420066 0.000017409 0.014531375 -0.004318683 0.000000117 -0.028974698 -0.015079905 -0.000048348 -0.001903914 0.004169615 0.000003780 -0.002327442 0.001462934 0.000005882 0.002295630 -0.002936471 -0.000001948 0.037642684 0.014051860 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2908.58628227996 -2908.58635456387 -0.000072283910 -2908.58634145400 0.000013109864 -2908.58636771805 -0.000026264042 -2908.58636846855 -0.000000750504 -2908.58636855411 -0.000000085562 -2908.58636856398 -0.000000009869 -2908.58636856447 -0.000000000495 -2908.58636856466 -0.000000000183 -2908.58636856465 0.000000000007 -2908.58636856 10 2.899405539998e+03 -1.079992516229e+04 3.033582376763e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906983. IVT= 188514 IEndB= 188514 NGot= 939524096 MDV= 548273022 LenX= 548273022 LenY= 548216885 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= 27966 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.733100 -100.732778 -100.732035 -100.730158 -100.727204 -18.860460 -18.859159 -10.027469 -10.023939 -10.021027 -10.019806 -10.007603 -10.006710 -10.005812 -10.004720 -10.000514 -9.958871 -9.954283 -9.953431 -9.211840 -9.211410 -9.210882 -9.208893 -9.206173 -7.038242 -7.038071 -7.037232 -7.035298 -7.032227 -7.023686 -7.023263 -7.023016 -7.022715 -7.022300 -7.022111 -7.020777 -7.020025 -7.018057 -7.017663 -1.061241 -1.028459 -0.872224 -0.852897 -0.829880 -0.817567 -0.805200 -0.788615 -0.775481 -0.729596 -0.722298 -0.695857 -0.689905 -0.640049 -0.602963 -0.589709 -0.565634 -0.558863 -0.509550 -0.498998 -0.477891 -0.467068 -0.460951 -0.451655 -0.430892 -0.428819 -0.405273 -0.401497 -0.401329 -0.396094 -0.389312 -0.383497 -0.382768 -0.368991 -0.344502 -0.333900 -0.332358 -0.318659 -0.304047 -0.303888 -0.295247 -0.293699 -0.287991 -0.282932 -0.281039 -0.262856 -0.253023 -0.234968 -0.213202 -0.093997 -0.082910 -0.080795 -0.078293 -0.062083 -0.054615 -0.038714 -0.019346 -0.010767 0.021411 0.050418 0.074504 0.080147 0.096870 0.121953 0.125083 0.130187 0.141348 0.159554 0.168645 0.188236 0.204593 0.209173 0.216443 0.234119 0.244916 0.252074 0.266640 0.283152 0.285913 0.287986 0.298277 0.314407 0.315289 0.315763 0.322329 0.329528 0.333786 0.335606 0.351361 0.354614 0.355728 0.361151 0.367149 0.368539 0.370648 0.376314 0.390035 0.399401 0.427769 0.441777 0.444084 0.460175 0.473813 0.474787 0.482505 0.488837 0.512801 0.527114 0.546632 0.555723 0.569656 0.578756 0.590123 0.607467 0.614164 0.618773 0.624369 0.635374 0.654625 0.664144 0.670024 0.673810 0.680652 0.700467 0.704866 0.713806 0.719374 0.726282 0.763881 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74385 1.22398 0.97516 1.00925 1.09976 0.91502 1.80428 1.78010 1.80255 0.22661 0.22908 0.22752 0.94976 0.63551 0.91876 0.92236 0.52092 0.95592 0.74385 1.22400 0.97497 1.00963 1.09561 0.92295 1.80391 1.78058 1.80263 0.22682 0.22902 0.22763 0.94265 0.64174 0.91856 0.94553 0.53059 0.96514 0.74385 1.22399 0.97500 1.00960 1.09618 0.92295 1.80396 1.78056 1.80256 0.22679 0.22902 0.22762 0.94350 0.64153 0.91781 0.94741 0.53025 0.96368 0.74385 1.22400 0.97493 1.00979 1.09510 0.92287 1.78426 1.80028 1.80263 0.22868 0.22715 0.22763 0.68935 0.89589 0.91853 0.59377 0.87985 0.96581 0.74384 1.22401 0.97476 1.01009 1.09171 0.92787 1.78542 1.79932 1.80262 0.22853 0.22739 0.22774 0.70425 0.88180 0.91721 0.62183 0.88221 0.97356 1.13234 0.85928 0.95107 0.91265 0.95650 1.16488 1.30860 0.15200 0.34393 0.46009 1.13233 0.85930 0.94934 0.91448 0.95831 1.16475 1.30921 0.15261 0.35251 0.46315 1.17430 0.81399 0.76772 0.23703 0.82804 0.86975 0.87620 -0.17614 -0.07367 0.20414 1.17429 0.81400 0.76643 0.23707 0.80295 0.89417 0.88256 -0.11751 -0.08139 0.20345 1.17428 0.81400 0.76600 0.24228 0.79762 0.89697 0.88651 -0.12737 -0.04853 0.20428 1.17436 0.81399 0.77280 0.27008 0.83500 0.86844 0.85960 -0.09806 -0.03540 0.21416 1.17433 0.81394 0.72494 0.78747 0.92371 0.78389 0.87198 0.05933 -0.04668 0.24916 1.17438 0.81393 0.73167 0.77568 0.94031 0.77218 0.85699 0.09469 -0.06184 0.25652 1.17440 0.81392 0.73355 0.77432 0.94188 0.77283 0.84851 0.05164 -0.05755 0.25581 1.17429 0.81408 0.74620 0.56942 0.88549 0.95931 0.80247 0.02053 0.17817 0.21956 1.17441 0.81396 0.73864 0.68030 0.79469 0.91175 0.85023 -0.09304 -0.00980 0.24566 1.17433 0.81407 0.74995 0.52167 0.93182 0.90260 0.79733 0.11723 0.03860 0.21201 1.17433 0.81407 0.75005 0.52499 0.92792 0.90595 0.79686 0.12505 0.00610 0.21337 1.17446 0.81402 0.74735 0.65463 0.79904 0.91252 0.83312 -0.05176 -0.04257 0.25236 0.50430 0.20051 0.50490 0.20680 0.50547 0.20765 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 Cl Cl O O C C C C C C C C C C C C H H H 0.059610 0.014183 0.013742 0.015641 -0.024154 -0.241353 -0.256001 0.478654 0.423976 0.393965 0.325031 -0.342081 -0.354501 -0.309319 -0.369510 -0.106793 -0.259605 -0.238692 -0.093167 0.295193 0.288300 0.286879 0.00000 1.00351594e-01 4.43855520e-01 1.07112945e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2551 1.1282 0.0000 1.1566 -139.9411 -145.8304 -143.4342 -5.5355 0.0004 -0.0003 3.1275 -2.7618 -0.3657 -5.5355 0.0004 -0.0003 22.8750 43.9991 -0.0140 18.2712 17.1168 -0.0051 11.0017 13.1544 -0.0047 -0.0012 -8360.3456 -3182.4295 -151.6891 -293.8796 0.0718 -70.7706 0.0192 0.0557 0.0278 -1897.8162 -1463.6214 -581.3308 0.0070 0.0169 -32.5439 0 -2908.5863686 9.77E-9 3.247E-4 2.32519,-2.0533344,-0.2718556,-4.1155407,0.000299,-0.0002082 C01 [X(C12H3Cl5O2)] 0.1003516 0.4438555 0.0000107 @ 0.000032622 0.000667475 -0.000003439 -0.000073414 -0.000022597 0.000002479 0.000081535 0.000045993 0.000003206 0.000163648 0.000215337 0.000003122 0.000283397 0.000155824 -0.000001124 0.000405786 0.000010530 0.000001453 -0.000559062 0.000169540 -0.000000139 0.000179218 0.000404335 0.000000683 0.000717698 -0.000001142 -0.000003483 -0.000648382 0.000269840 -0.000001043 -0.000209575 -0.000860278 0.000001259 -0.000412161 -0.000428600 0.000002049 0.000052170 -0.000468787 -0.000005539 0.000011746 0.000373983 -0.000000584 0.000552397 0.000055576 0.000007882 0.000447011 -0.000797452 -0.000001696 -0.000334879 0.000671234 0.000000783 0.000205305 -0.000589096 -0.000002918 -0.000972849 0.000137182 -0.000000803 0.000037028 -0.000056497 -0.000001490 0.000160096 -0.000014643 0.000000067 -0.000119335 0.000062245 -0.000000725 353.3921999999999 AuxInfo=1/0/N:18,15,17,19,16,14,13,11,12,10,9,8,5,4,3,2,1,7,6/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:22ClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s1s8;s2s9;s3s10;s11;s4s12;s13s16;s14;s5s15s18;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000054847 EM64L-G09RevD.01 19-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H3Cl5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 353.3921999999999 0 1 AuxInfo=1/0/N:18,15,17,19,16,14,13,11,12,10,9,8,5,4,3,2,1,7,6/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:22ClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s1s8;s2s9;s3s10;s11;s4s12;s13s16;s14;s5s15s18;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20134.inp" -scrdir="/scratch/" chk=000054847-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 000054847 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 35 35 16 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 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 (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| 0.000960 0.000326 0.004301 0.001283 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.191188e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1958.3509059522 236 528 236 88 88 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 0 353.3921999999999 AuxInfo=1/0/N:18,15,17,19,16,14,13,11,12,10,9,8,5,4,3,2,1,7,6/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:22ClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s1s8;s2s9;s3s10;s11;s4s12;s13s16;s14;s5s15s18;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.421872 0.000000 4.802841 8.032368 0.000000 3.284111 5.537161 7.817094 0.000000 8.974544 7.765032 5.554316 10.880735 0.000000 2.952178 5.249988 2.992702 5.214568 6.032866 0.000000 5.240365 2.988057 5.248135 6.033688 5.183878 2.910484 0.000000 2.767615 4.098972 4.403109 4.106625 6.798598 1.412383 2.476046 0.000000 4.097060 2.779404 5.331458 4.621193 6.446938 2.472185 1.413349 1.417312 0.000000 4.365771 5.329091 2.778706 6.474173 4.616458 1.416814 2.470876 2.401343 2.784046 0.000000 5.313828 4.403512 4.093850 6.818369 4.079173 2.480967 1.417967 2.796512 2.406477 1.416004 0.000000 1.795977 4.626312 5.164052 2.801897 8.189857 2.415739 3.759184 1.409961 2.454651 3.687983 4.206471 0.000000 4.618445 1.803514 6.685385 4.082191 7.608033 3.743356 2.424257 2.437485 1.406104 4.190003 3.695311 2.822800 0.000000 5.133903 6.681188 1.804044 7.645281 4.088767 2.430719 3.740833 3.692779 4.190460 1.406656 2.430677 4.845503 5.596511 0.000000 6.670240 5.142076 4.632839 8.196676 2.781623 3.764257 2.406087 4.198528 3.678684 2.459038 1.402083 5.608469 4.829792 2.828807 0.000000 2.814828 4.091702 6.560233 1.804725 9.121646 3.710822 4.229548 2.434630 2.816682 4.835963 5.046097 1.414656 2.428775 6.102705 6.411054 0.000000 4.123583 2.784226 7.221857 2.767967 8.876969 4.235626 3.724212 2.823744 2.447803 5.046949 4.854280 2.455413 1.408430 6.425352 6.097839 1.406973 0.000000 6.532075 7.216976 2.785920 8.912801 2.779883 3.734465 4.236611 4.854873 5.049951 2.453539 2.819133 6.114911 6.426045 1.411505 2.466714 7.289474 7.431976 0.000000 7.163777 6.532076 4.086219 9.125189 1.812706 4.220233 3.691314 5.024818 4.816036 2.803754 2.409559 6.402339 6.078710 2.419282 1.409359 7.390811 7.263839 1.407006 0.000000 7.454669 4.847223 5.724830 8.632363 2.944391 4.640935 2.608207 4.826763 4.013482 3.442051 2.162221 6.213842 4.931495 3.920849 1.092188 6.827741 6.295021 3.463826 2.196880 0.000000 4.989202 2.920885 8.313002 2.894149 9.781850 5.327760 4.598121 3.915934 3.436652 6.113239 5.825206 3.444954 2.175123 7.500502 7.002041 2.174448 1.092190 8.471204 8.227182 7.086982 0.000000 7.246415 8.308052 2.921707 9.821104 2.925344 4.607246 5.328733 5.825253 6.115986 3.441251 3.911289 7.020033 7.501240 2.177697 3.457863 8.253183 8.471481 1.092157 2.184879 4.372083 9.522537 0.000000 C12H3Cl5O2 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 0 353.3921999999999 AuxInfo=1/0/N:18,15,17,19,16,14,13,11,12,10,9,8,5,4,3,2,1,7,6/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:22ClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s1s8;s2s9;s3s10;s11;s4s12;s13s16;s14;s5s15s18;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.3585303 0.1423312 0.1018846 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= 9870 NPrTT= 47989 LenC2= 7868 LenP2D= 24332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.09D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 213 213 213 213 214 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2908.38156620536 -2908.41493484623 -0.033368640869 -2908.52175848051 -0.106823634275 -2908.52023008703 0.001528393474 -2908.58371963455 -0.063489547518 -2908.58581334698 -0.002093712427 -2908.58608801144 -0.000274664463 -2908.58610020617 -0.000012194732 -2908.58610345569 -0.000003249519 -2908.58640834148 -0.000304885785 -2908.58640876005 -0.000000418570 -2908.58640846920 0.000000290852 -2908.58640883557 -0.000000366371 -2908.58640884414 -0.000000008570 -2908.58640884502 -0.000000000879 -2908.58640884508 -0.000000000062 -2908.58640884509 -0.000000000013 -2908.58640885 17 2.899405649800e+03 -1.079992538324e+04 3.033582418639e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907359. IVT= 188890 IEndB= 188890 NGot= 939524096 MDV= 548272646 LenX= 548272646 LenY= 548216509 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= 27966 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397725548. 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= 27966 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= 1.89D-14 1.45D-09 XBig12= 6.38D+02 1.46D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.89D-14 1.45D-09 XBig12= 1.39D+02 3.11D+00. 66 vectors produced by pass 2 Test12= 1.89D-14 1.45D-09 XBig12= 1.50D+00 1.98D-01. 66 vectors produced by pass 3 Test12= 1.89D-14 1.45D-09 XBig12= 3.63D-03 5.31D-03. 66 vectors produced by pass 4 Test12= 1.89D-14 1.45D-09 XBig12= 1.64D-06 1.67D-04. 29 vectors produced by pass 5 Test12= 1.89D-14 1.45D-09 XBig12= 3.79D-10 1.60D-06. 3 vectors produced by pass 6 Test12= 1.89D-14 1.45D-09 XBig12= 1.06D-13 2.86D-08. 2 vectors produced by pass 7 Test12= 1.89D-14 1.45D-09 XBig12= 3.17D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 364 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.066 -12.725 226.053 0.000 0.004 63.734 506.461 -35.857 482.700 0.002 0.010 92.112 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1590.800S 2017-05-19T18:21:40.000+02:00 -100.73311 -100.73278 -100.73203 -100.73017 -100.72719 -18.86045 -18.85915 -10.02746 -10.02394 -10.02102 -10.01980 -10.00760 -10.00671 -10.00581 -10.00472 -10.00051 -9.95887 -9.95428 -9.95343 -9.21185 -9.21141 -9.21088 -9.20890 -9.20616 -7.03825 -7.03807 -7.03723 -7.03530 -7.03222 -7.02369 -7.02326 -7.02302 -7.02271 -7.02230 -7.02211 -7.02078 -7.02003 -7.01805 -7.01765 -1.06124 -1.02846 -0.87222 -0.85289 -0.82988 -0.81757 -0.80520 -0.78861 -0.77548 -0.72960 -0.72230 -0.69586 -0.68991 -0.64005 -0.60296 -0.58971 -0.56563 -0.55886 -0.50955 -0.49900 -0.47789 -0.46707 -0.46095 -0.45165 -0.43089 -0.42882 -0.40527 -0.40150 -0.40133 -0.39609 -0.38931 -0.38350 -0.38277 -0.36899 -0.34450 -0.33390 -0.33235 -0.31866 -0.30405 -0.30389 -0.29525 -0.29371 -0.28800 -0.28294 -0.28104 -0.26286 -0.25302 -0.23497 -0.21320 -0.09400 -0.08290 -0.08080 -0.07829 -0.06208 -0.05461 -0.03871 -0.01934 -0.01076 0.02142 0.05042 0.07451 0.08015 0.09687 0.12195 0.12508 0.13019 0.14135 0.15957 0.16866 0.18827 0.20462 0.20919 0.21644 0.23413 0.24489 0.25208 0.26665 0.28317 0.28592 0.28801 0.29829 0.31442 0.31530 0.31578 0.32233 0.32954 0.33378 0.33562 0.35137 0.35464 0.35576 0.36116 0.36716 0.36856 0.37067 0.37635 0.39005 0.39940 0.42777 0.44178 0.44408 0.46018 0.47382 0.47479 0.48252 0.48886 0.51279 0.52711 0.54664 0.55573 0.56967 0.57876 0.59013 0.60747 0.61416 0.61880 0.62438 0.63536 0.65463 0.66414 0.67002 0.67380 0.68066 0.70047 0.70485 0.71382 0.71937 0.72626 0.76388 0.78279 0.78741 0.81534 0.83402 0.84298 0.87451 0.87939 0.89267 0.89983 0.93467 0.94799 0.97368 0.98295 0.99541 1.00489 1.03686 1.06632 1.09149 1.11535 1.14142 1.15977 1.18313 1.21823 1.24420 1.28821 1.34456 1.41278 1.72325 1.76371 5.83362 5.83633 5.84721 5.85122 5.85784 5.86928 5.87184 5.87844 5.88341 5.88577 5.88677 5.88971 5.89703 5.89815 5.93975 8.70874 8.78480 8.83878 8.85016 8.89918 22.18141 22.24058 22.47284 22.47785 22.51867 22.53085 22.60239 22.61269 22.62826 22.63896 22.74142 22.75042 41.50832 41.50902 217.59826 217.68500 217.74708 217.76411 217.81501 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 Cl Cl O O C C C C C C C C C C C C H H H 0.059559 0.014119 0.013684 0.015653 -0.024126 -0.241398 -0.256040 0.478694 0.424017 0.394019 0.325026 -0.342052 -0.354382 -0.309235 -0.369546 -0.106812 -0.259659 -0.238720 -0.093165 0.295193 0.288297 0.286875 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 Cl Cl Cl Cl Cl O O C C C C C C C C C C C C 0.059559 0.014119 0.013684 0.015653 -0.024126 -0.241398 -0.256040 0.478694 0.424017 0.394019 0.325026 -0.342052 -0.354382 -0.309235 -0.074353 -0.106812 0.028638 0.048155 -0.093165 0.00000 -1.21429691e-01 4.38601832e-01 -1.13580629e-05 2.96066099e+02 -1.27252980e+01 2.26052668e+02 1.73515354e-04 3.73239662e-03 6.37344842e+01 -0.0016 0.0014 0.0027 2.9043 4.4718 4.8049 25.8174 41.0888 73.4382 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 25.8113 41.0859 73.4374 90.1660 131.1552 142.9365 147.4011 158.1163 176.3726 185.1491 193.2247 227.0081 278.1068 281.6035 317.7593 329.8924 339.4729 368.7933 381.2632 412.6193 466.6619 512.2763 516.5203 524.6688 548.2210 566.3924 575.9723 584.6031 657.3840 667.0835 683.4688 698.7563 779.8111 809.5869 839.3092 845.7405 858.9416 881.0094 914.7623 926.0133 1068.1785 1112.3204 1130.7084 1173.8615 1199.4074 1215.8491 1260.9791 1357.9368 1364.7879 1395.2063 1398.3018 1421.3401 1448.0764 1561.9497 1566.4276 1592.2836 1616.5955 3187.6372 3188.0883 3189.6830 20.7886 19.0211 25.1273 26.0265 11.5425 33.3984 10.8433 10.6143 24.8205 21.9911 24.3924 5.8595 20.5088 6.9848 28.4518 9.2080 11.3533 12.9305 17.2720 9.2497 9.1078 5.0575 9.5251 5.0506 5.1896 11.7742 7.7973 11.6875 10.6835 5.3496 8.8446 7.1142 11.3767 8.5585 1.4000 1.3918 1.3856 11.2647 10.2817 10.6434 2.1808 5.8750 3.9259 1.9530 1.6005 3.3601 4.8417 11.3937 7.6118 4.8669 9.0980 4.6867 4.1094 9.2815 9.9102 9.7320 10.0924 1.0933 1.0932 1.0939 0.0082 0.0189 0.0798 0.1247 0.1170 0.4020 0.1388 0.1563 0.4549 0.4442 0.5366 0.1779 0.9346 0.3263 1.6926 0.5904 0.7709 1.0362 1.4793 0.9278 1.1686 0.7820 1.4972 0.8192 0.9190 2.2255 1.5240 2.3534 2.7202 1.4026 2.4343 2.0466 4.0761 3.3050 0.5810 0.5865 0.6023 5.1515 5.0691 5.3773 1.4661 4.2827 2.9573 1.5855 1.3566 2.9266 4.5359 12.3787 8.3535 5.5819 10.4809 5.5784 5.0771 13.3414 14.3269 14.5376 15.5398 6.5450 6.5465 6.5575 0.1165 0.0837 0.0024 0.0818 0.0832 0.0108 0.7798 0.1146 0.1917 0.2387 0.1819 0.1241 0.0189 0.1783 0.1062 0.0027 0.3568 5.9046 1.1898 5.2380 0.4805 3.8513 14.2248 8.0843 2.6309 7.0672 0.8163 3.6700 0.6935 9.5168 1.0684 0.0171 127.7411 1.6131 21.7109 31.5895 19.4517 31.9736 61.1208 245.9509 0.9170 35.1528 72.3091 19.5366 1.2375 0.8219 109.7721 72.0548 7.3305 45.8015 374.1907 234.0685 413.6276 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