Gaussian 09 GINC-KIMIK2073 CBGUSER 000189459 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 372.8457999999999 0 1 AuxInfo=1/0/N:18,15,17,16,19,14,12,13,9,11,10,8,6,5,3,4,2,1,7/E:(7,8)(10,11)(15,16)(17,18)/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:23ClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s7;s1s8;s2s8;s3s11;s4s10;s5s9;s9;s12s13;s14;s15;s6s17s18;s16;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15799.inp" -scrdir="/scratch/" chk=000189459.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000189459 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 6 7 7 8 8 9 9 10 11 12 13 14 15 15 16 17 17 18 18 10 11 12 13 14 19 8 9 10 11 14 15 13 12 16 16 17 18 21 20 19 22 19 23 1.6952 1.6952 1.7082 1.7082 1.7068 1.7206 1.3924 1.3931 1.4039 1.4039 1.4108 1.3979 1.4027 1.4027 1.3986 1.3986 1.3936 1.3982 1.0888 1.0944 1.4004 1.0929 1.3974 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 10 7 7 14 1 1 8 2 2 8 3 3 11 4 4 10 5 5 9 9 9 18 12 12 13 14 14 19 15 15 19 6 6 17 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 9 10 11 11 14 15 15 8 13 13 8 12 12 11 16 16 10 16 16 9 17 17 18 21 21 13 20 20 19 22 22 19 23 23 17 18 18 117.6912 119.2111 119.1926 121.2795 113.0019 125.4334 121.5647 119.6552 121.6633 118.6797 119.6573 121.6619 118.679 119.5406 119.4348 121.0245 119.5418 119.4341 121.024 119.8344 120.5451 119.6205 118.7358 121.067 120.1973 119.3072 120.3467 120.346 118.428 120.5936 120.9784 119.4575 120.1354 120.407 118.7214 119.085 122.1936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 7 7 11 11 7 7 10 10 7 7 15 15 7 7 14 14 1 1 8 8 2 2 8 8 3 3 11 11 4 4 10 10 5 5 9 9 9 9 21 21 14 14 22 22 15 15 23 23 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 8 8 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 10 11 14 15 1 13 1 13 2 12 2 12 5 17 5 17 18 21 18 21 4 16 4 16 3 16 3 16 13 20 13 20 12 20 12 20 19 22 19 22 19 23 19 23 6 18 6 18 6 17 6 17 -93.0836 93.2948 179.9879 -0.0174 6.9463 -172.5835 -179.5695 0.9007 -6.9472 172.5825 179.5674 -0.9029 -0.0037 179.9962 -179.9986 0.0013 -179.9956 0.005 -0.0014 179.9993 0.1376 -179.9849 179.6575 -0.465 -0.1356 179.9893 -179.6555 0.4694 -179.9259 0.2324 -0.0507 -179.8924 179.9261 -0.2323 0.0484 179.8901 179.9995 -0.0005 -0.0004 179.9996 0.0007 -179.9994 -179.9999 -0.0001 179.9998 -0.0003 -0.0001 179.9997 -180.0 0.0001 0.0001 -179.9998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 123 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 51126 LenC2= 8564 LenP2D= 25804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 2.87D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01783 0.01792 0.01993 0.02020 0.02023 0.02029 0.02045 0.02053 0.02061 0.02065 0.02081 0.02082 0.02097 0.02101 0.02107 0.02111 0.02114 0.02118 0.02124 0.02138 0.15008 0.15997 0.16000 0.16006 0.16129 0.22083 0.23503 0.24079 0.24655 0.24743 0.24847 0.24999 0.25000 0.25000 0.25000 0.25000 0.25015 0.25420 0.26258 0.26613 0.33695 0.34297 0.34414 0.34597 0.34788 0.34919 0.34989 0.35917 0.36474 0.41531 0.41712 0.41763 0.42066 0.43913 0.45018 0.45021 0.45709 0.45746 0.45984 0.46302 0.46601 0.46993 0.49769 RFO step: Lambda=-7.65284197D-07. 1 2 0.00079704 0.00000032 0.00000022 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.39232 3.39231 3.40955 3.40956 3.41486 3.43742 2.64992 2.67537 2.67972 2.67972 2.67265 2.66732 2.66763 2.66764 2.66093 2.66094 2.65895 2.66720 2.06791 2.06425 2.66264 2.06507 2.65879 2.06536 2.08854 2.08995 2.08982 2.09813 2.03557 2.15776 2.08986 2.07460 2.12519 2.08338 2.07458 2.12523 2.08336 2.11048 2.06489 2.10780 2.11051 2.06489 2.10778 2.09384 2.08271 2.10664 2.09825 2.09611 2.08883 2.08592 2.09863 2.09863 2.06972 2.09800 2.11546 2.07647 2.10080 2.10592 2.07334 2.08441 2.12543 -1.62500 1.62658 3.14095 -0.00075 0.10761 -3.02767 3.13868 0.00340 -0.10774 3.02769 -3.13883 -0.00339 -0.00012 3.14151 3.14157 0.00002 -3.14154 0.00004 -0.00006 3.14152 0.00144 -3.13650 3.13654 -0.00141 -0.00139 3.13664 -3.13664 0.00139 3.13871 -0.00047 0.00059 -3.13859 -3.13862 0.00056 -0.00058 3.13860 -3.14152 0.00005 0.00003 -3.14158 0.00004 -3.14157 -3.14154 0.00004 3.14156 -0.00005 -0.00001 3.14156 -3.14159 0.00002 0.00002 -3.14156 -0.00016 -0.00016 -0.00021 -0.00021 -0.00003 -0.00002 -0.00038 -0.00011 0.00005 0.00005 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00004 0.00001 0.00017 0.00005 0.00005 -0.00010 0.00000 -0.00002 0.00002 -0.00010 0.00004 0.00005 -0.00010 0.00004 0.00005 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00003 -0.00002 0.00004 -0.00005 0.00002 0.00003 -0.00003 0.00002 0.00002 -0.00008 0.00004 0.00005 0.00001 0.00001 -0.00003 0.00002 -0.00007 0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 -0.00018 -0.00026 -0.00026 0.00003 0.00000 -0.00041 -0.00018 0.00017 0.00017 -0.00008 0.00001 -0.00033 -0.00033 0.00013 0.00013 0.00003 0.00000 0.00000 -0.00010 0.00001 -0.00011 -0.00011 -0.00002 0.00006 0.00017 0.00017 -0.00034 -0.00011 0.00010 0.00001 -0.00001 -0.00016 0.00017 -0.00001 -0.00016 0.00017 -0.00018 0.00004 0.00014 -0.00018 0.00004 0.00014 -0.00013 -0.00011 0.00025 -0.00014 0.00009 0.00005 -0.00028 0.00014 0.00014 -0.00040 0.00018 0.00022 0.00000 0.00007 -0.00007 -0.00002 -0.00026 0.00028 0.00002 -0.00006 0.00001 0.00002 0.00027 0.00047 0.00038 0.00058 -0.00028 -0.00046 -0.00039 -0.00057 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00012 -0.00001 -0.00033 -0.00021 0.00012 0.00001 0.00031 0.00020 0.00006 0.00007 0.00017 0.00018 -0.00005 -0.00006 -0.00016 -0.00017 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00036 -0.00036 -0.00050 -0.00050 -0.00008 -0.00004 -0.00065 -0.00014 -0.00002 -0.00001 0.00000 -0.00006 0.00025 0.00025 -0.00007 -0.00007 -0.00002 0.00001 0.00000 0.00006 0.00003 0.00001 -0.00002 0.00002 0.00075 0.00010 0.00013 -0.00023 0.00009 -0.00017 0.00008 -0.00051 0.00035 0.00016 -0.00050 0.00035 0.00016 0.00027 -0.00023 -0.00004 0.00027 -0.00023 -0.00004 -0.00004 -0.00003 0.00008 -0.00014 0.00004 0.00010 0.00000 0.00000 0.00000 -0.00015 0.00004 0.00011 0.00007 0.00007 -0.00014 0.00008 -0.00015 0.00007 -0.00004 -0.00004 0.00009 0.00008 0.00021 -0.00047 0.00023 -0.00045 -0.00017 0.00046 -0.00019 0.00044 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00012 -0.00066 0.00058 0.00004 0.00008 0.00062 -0.00056 -0.00002 0.00014 0.00039 -0.00038 -0.00014 -0.00015 -0.00039 0.00037 0.00013 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00055 -0.00054 -0.00075 -0.00075 -0.00005 -0.00004 -0.00106 -0.00032 0.00015 0.00015 -0.00008 -0.00005 -0.00008 -0.00008 0.00006 0.00006 0.00001 0.00002 0.00000 -0.00003 0.00004 -0.00010 -0.00013 0.00000 0.00081 0.00028 0.00030 -0.00057 -0.00002 -0.00007 0.00009 -0.00052 0.00020 0.00032 -0.00051 0.00019 0.00032 0.00009 -0.00018 0.00010 0.00009 -0.00019 0.00010 -0.00018 -0.00015 0.00032 -0.00028 0.00013 0.00015 -0.00028 0.00014 0.00014 -0.00056 0.00023 0.00033 0.00007 0.00014 -0.00021 0.00006 -0.00041 0.00035 -0.00002 -0.00010 0.00010 0.00010 0.00048 0.00000 0.00061 0.00013 -0.00045 -0.00001 -0.00058 -0.00014 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 -0.00066 0.00025 -0.00017 0.00021 0.00063 -0.00024 0.00018 0.00020 0.00045 -0.00021 0.00004 -0.00020 -0.00046 0.00021 -0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 3.39178 3.39177 3.40880 3.40880 3.41481 3.43738 2.64886 2.67506 2.67987 2.67987 2.67257 2.66727 2.66755 2.66756 2.66099 2.66099 2.65896 2.66722 2.06791 2.06422 2.66268 2.06498 2.65866 2.06536 2.08935 2.09023 2.09012 2.09756 2.03555 2.15769 2.08995 2.07408 2.12538 2.08371 2.07407 2.12542 2.08368 2.11057 2.06471 2.10790 2.11060 2.06471 2.10788 2.09366 2.08256 2.10697 2.09797 2.09623 2.08899 2.08564 2.09877 2.09877 2.06917 2.09823 2.11579 2.07654 2.10093 2.10571 2.07340 2.08400 2.12578 -1.62502 1.62648 3.14105 -0.00065 0.10809 -3.02768 3.13930 0.00353 -0.10819 3.02768 -3.13940 -0.00353 -0.00011 3.14151 3.14158 0.00001 -3.14154 0.00003 -0.00005 3.14152 0.00120 -3.13716 3.13679 -0.00158 -0.00118 3.13727 -3.13688 0.00157 3.13890 -0.00002 0.00037 -3.13855 -3.13882 0.00011 -0.00037 3.13855 -3.14153 0.00004 0.00004 -3.14158 0.00004 -3.14158 -3.14154 0.00003 3.14156 -0.00005 -0.00001 3.14156 3.14159 0.00001 0.00002 -3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000377 0.000060 0.002753 0.000797 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.497471e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 6 7 7 8 8 9 9 10 11 12 13 14 15 15 16 17 17 18 18 10 11 12 13 14 19 8 9 10 11 14 15 13 12 16 16 17 18 21 20 19 22 19 23 1.7951 1.7951 1.8043 1.8043 1.8071 1.819 1.4023 1.4157 1.418 1.418 1.4143 1.4115 1.4116 1.4117 1.4081 1.4081 1.4071 1.4114 1.0943 1.0924 1.409 1.0928 1.407 1.0929 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-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 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 8 7 7 10 7 7 14 1 1 8 2 2 8 3 3 11 4 4 10 5 5 9 9 9 18 12 12 13 14 14 19 15 15 19 6 6 17 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 9 10 11 11 14 15 15 8 13 13 8 12 12 11 16 16 10 16 16 9 17 17 18 21 21 13 20 20 19 22 22 19 23 23 17 18 18 119.6647 119.7456 119.7379 120.214 116.6296 123.6303 119.7401 118.8657 121.7643 119.369 118.8647 121.7669 119.3675 120.9218 118.3096 120.7683 120.9232 118.3096 120.7668 119.968 119.3303 120.7017 120.2206 120.0981 119.6813 119.5142 120.2429 120.2428 118.5863 120.2067 121.207 118.9729 120.3668 120.6603 118.7937 119.4279 121.7784 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 9 9 8 8 7 7 11 11 7 7 10 10 7 7 15 15 7 7 14 14 1 1 8 8 2 2 8 8 3 3 11 11 4 4 10 10 5 5 9 9 9 9 21 21 14 14 22 22 15 15 23 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 8 8 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 10 11 14 15 1 13 1 13 2 12 2 12 5 17 5 17 18 21 18 21 4 16 4 16 3 16 3 16 13 20 13 20 12 20 12 20 19 22 19 22 19 23 19 23 6 18 6 18 6 17 6 -93.1056 93.1963 179.9633 -0.0427 6.1655 -173.473 179.8332 0.1947 -6.1733 173.4739 -179.8415 -0.1943 -0.0068 179.9954 179.999 0.0011 -179.997 0.0022 -0.0032 179.996 0.0827 -179.7082 179.7104 -0.0806 -0.0795 179.7164 -179.7161 0.0798 179.8346 -0.0271 0.0335 -179.8281 -179.8294 0.0322 -0.0331 179.8286 -179.9959 0.0027 0.0019 -179.9994 0.0022 -179.9988 -179.997 0.002 179.9979 -0.003 -0.0007 179.9984 180.0 0.0009 0.001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.8457999999999 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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|23 H 1S|2S 0.74383 1.22402 0.97486 1.00873 1.09750 0.91147 1.79896 1.78795 1.80177 0.22687 0.22780 0.22708 0.88420 0.74389 0.91462 0.80746 0.59083 0.91163 0.74383 1.22402 0.97486 1.00873 1.09751 0.91143 1.79899 1.78787 1.80182 0.22687 0.22781 0.22707 0.88459 0.74280 0.91531 0.80806 0.58929 0.91260 0.74382 1.22403 0.97459 1.00950 1.09297 0.91931 1.79886 1.78817 1.80176 0.22710 0.22776 0.22734 0.88044 0.74651 0.91179 0.82559 0.60887 0.92999 0.74382 1.22403 0.97459 1.00950 1.09297 0.91932 1.79888 1.78809 1.80182 0.22710 0.22777 0.22733 0.88081 0.74548 0.91245 0.82617 0.60726 0.93102 0.74382 1.22403 0.97457 1.00930 1.09390 0.91479 1.80424 1.80223 1.78236 0.22650 0.22740 0.22833 0.95044 0.91656 0.67171 0.93203 0.94771 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0.78907 0.90898 0.12106 0.21040 -0.02734 1.17434 0.81408 0.75132 0.52239 0.89941 0.78049 0.95091 -0.05402 0.22520 0.15674 1.17434 0.81402 0.75227 0.61147 0.83944 0.85052 0.91766 -0.04557 0.25416 -0.01044 0.50557 0.21246 0.51327 0.21866 0.50806 0.21349 0.51183 0.22984 1.6838 0.0093 1.6280 2.3422 -145.8233 -152.7835 -148.6732 0.0226 3.6930 0.0193 3.2700 -3.6902 0.4201 0.0226 3.6930 0.0193 10.1591 -0.0102 20.3614 -15.8712 -0.0431 -12.4488 -10.3265 0.1240 -1.2634 0.0211 -7721.9856 -2420.7849 -1346.3133 1.7749 238.8729 0.8372 0.8603 41.4478 1.5462 -1756.2788 -1554.0562 -652.6049 0.5195 29.1181 0.0677 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.8457999999999 AuxInfo=1/0/N:18,15,17,16,19,14,12,13,9,11,10,8,6,5,3,4,2,1,7/E:(7,8)(10,11)(15,16)(17,18)/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:23ClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s7;s1s8;s2s8;s3s11;s4s10;s5s9;s9;s12s13;s14;s15;s6s17s18;s16;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.528401 0.000000 6.422872 3.283949 0.000000 3.283919 6.422902 5.511404 0.000000 4.974922 4.976383 7.877901 7.876979 0.000000 7.274442 7.277079 9.791444 9.789450 5.554130 0.000000 3.005113 3.004918 5.240145 5.240261 2.966730 6.035869 0.000000 2.773302 2.773280 4.117654 4.117682 4.357692 6.891892 1.402280 0.000000 3.555261 3.556461 6.037409 6.036692 2.796251 4.622416 1.415747 2.436359 0.000000 1.795140 4.100675 4.627841 2.804611 5.199318 7.531735 2.439351 1.418048 3.327155 0.000000 4.100690 1.795134 2.804591 4.627877 5.199937 7.532940 2.439255 1.418045 3.327770 2.458772 0.000000 4.618815 2.807758 1.804255 4.082177 6.560780 8.670343 3.720980 2.442746 4.613141 2.823945 1.411654 0.000000 2.807726 4.618841 4.082173 1.804260 6.560298 8.669314 3.721051 2.442764 4.612711 1.411650 2.823977 2.432920 0.000000 4.445563 4.447341 7.263862 7.262763 1.807067 4.093768 2.408223 3.700268 1.414304 4.560858 4.561661 5.912923 5.912316 0.000000 3.912396 3.913648 5.982039 5.981198 4.110123 4.105341 2.492001 2.891816 1.411483 3.574146 3.574833 4.642818 4.642306 2.443993 0.000000 4.117575 4.117605 2.765460 2.765465 7.149917 9.190700 4.225291 2.827535 5.142791 2.451361 2.451381 1.408105 1.408106 6.489310 5.099483 0.000000 5.435682 5.437943 8.271490 8.269984 2.781419 2.786225 3.712873 4.885641 2.451965 5.677562 5.678571 6.994392 6.993587 1.407056 2.832935 7.572026 0.000000 5.006441 5.008344 7.165757 7.164398 4.630564 2.793428 3.767893 4.302298 2.447422 4.915619 4.916562 5.953353 5.952593 2.823497 1.411424 6.414267 2.460268 0.000000 5.653360 5.655696 8.207273 8.205636 4.087879 1.819003 4.217270 5.102347 2.803421 5.800580 5.801660 6.988824 6.987944 2.421229 2.428075 7.517250 1.409010 1.406972 0.000000 4.981458 4.981491 2.886857 2.886859 8.234707 10.152134 5.317090 3.919885 6.217860 3.440310 3.440326 2.173805 2.173804 7.574807 6.092499 1.092354 8.634784 7.361552 8.519776 0.000000 3.756072 3.756534 5.242277 5.241924 4.973117 4.965746 2.754127 2.583433 2.176901 3.091810 3.092151 3.909845 3.909593 3.437291 1.094289 4.266678 3.927224 2.172369 3.420767 5.192153 0.000000 6.269967 6.272363 9.234428 9.232781 2.911250 2.926617 4.580474 5.841557 3.441583 6.634251 6.635297 7.984236 7.983380 2.172835 3.925722 8.584339 1.092790 3.452187 2.185197 9.657668 5.020010 0.000000 5.607020 5.608829 7.426926 7.425525 5.723491 2.929732 4.664444 4.969837 3.439390 5.458684 5.459601 6.322706 6.321934 3.916428 2.178605 6.717477 3.448930 1.092943 2.177711 7.571546 2.505820 4.354005 0.000000 0.2925618 0.1251409 0.1102103 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= 227 228 228 230 230 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 10731 NPrTT= 51126 LenC2= 8487 LenP2D= 25440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.48D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 226 227 228 228 228 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -3293.73168210531 -3293.78118100569 -0.049498900384 -3293.92692107115 -0.145740065456 -3293.92713037615 -0.000209305004 -3293.98466965709 -0.057539280935 -3293.98675940210 -0.002089745012 -3293.98720029241 -0.000440890310 -3293.98721999936 -0.000019706948 -3293.98722614875 -0.000006149395 -3293.98750747497 -0.000281326214 -3293.98750974225 -0.000002267286 -3293.98750895018 0.000000792066 -3293.98751004267 -0.000001092489 -3293.98751005170 -0.000000009025 -3293.98751005293 -0.000000001229 -3293.98751005306 -0.000000000131 -3293.98751005309 -0.000000000035 -3293.98751005308 0.000000000010 -3293.98751005 18 3.285234609539e+03 -1.218377499992e+04 3.413599400170e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203096 IEndB= 203096 NGot= 402653184 MDV= 402527491 LenX= 402527491 LenY= 402466534 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 6.62469582e-01 3.66295511e-03 6.40496454e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 -0.026437649 0.044172889 -0.010260838 -0.026376826 -0.044290620 -0.009904085 0.026233020 -0.040827175 0.009670942 0.026166070 0.040951635 0.009348474 -0.000734247 -0.000263119 -0.048515257 -0.041557121 0.000126039 0.023436803 0.010499755 -0.000008601 -0.002248307 0.002735705 -0.000020653 -0.003458349 -0.008402500 -0.000047140 -0.007997801 0.016824132 -0.034185048 0.006076501 0.016784705 0.034249797 0.005799244 -0.011893461 0.027087545 -0.003709194 -0.011841139 -0.027136729 -0.003490336 -0.001170949 0.000208219 0.037944586 0.004794948 -0.000002461 0.000068019 0.004107018 0.000013837 0.001169569 -0.004700748 -0.000009800 -0.001417737 0.001082833 0.000044216 0.008240649 0.022734354 -0.000065193 -0.012531652 -0.001195564 -0.000003232 -0.000381680 0.003145382 0.000001975 0.001157813 -0.000187706 -0.000001303 -0.000066933 -0.000610011 0.000004921 0.001069571 0.048515257 0.017988400 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3294.01665779616 -3294.01667854325 -0.000020747088 -3294.01667476032 0.000003782927 -3294.01668025939 -0.000005499069 -3294.01668038709 -0.000000127703 -3294.01668040235 -0.000000015260 -3294.01668040386 -0.000000001502 -3294.01668040395 -0.000000000089 -3294.01668040392 0.000000000024 -3294.01668040 9 3.283753270304e+03 -1.206754639150e+04 3.356300802129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203096 IEndB= 203096 NGot= 402653184 MDV= 402527491 LenX= 402527491 LenY= 402466534 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.741362 -100.741357 -100.739663 -100.739661 -100.719721 -100.717088 -18.844075 -10.029760 -10.015911 -10.015885 -10.015462 -10.015460 -10.008955 -9.991342 -9.986717 -9.968705 -9.947020 -9.945767 -9.943968 -9.220031 -9.220025 -9.218503 -9.218481 -9.198522 -9.196059 -7.046588 -7.046584 -7.044859 -7.044857 -7.031922 -7.031917 -7.030969 -7.030963 -7.030355 -7.030353 -7.029677 -7.029675 -7.024794 -7.022002 -7.010455 -7.009750 -7.007959 -7.007677 -1.032532 -0.879767 -0.846819 -0.841929 -0.816483 -0.807561 -0.804624 -0.779457 -0.770227 -0.724907 -0.704931 -0.690323 -0.685092 -0.623026 -0.587189 -0.582238 -0.562361 -0.530567 -0.509257 -0.489008 -0.474433 -0.457384 -0.440148 -0.434303 -0.432637 -0.423303 -0.411980 -0.405846 -0.403130 -0.387438 -0.382578 -0.367552 -0.366653 -0.351721 -0.344762 -0.328026 -0.320684 -0.316909 -0.314613 -0.307307 -0.294134 -0.292668 -0.289644 -0.284901 -0.283722 -0.279612 -0.257227 -0.248523 -0.246350 -0.223416 -0.095165 -0.092710 -0.090498 -0.072500 -0.061450 -0.053189 -0.046910 -0.032315 -0.011124 0.011771 0.040065 0.058376 0.068287 0.099563 0.116476 0.122854 0.135977 0.145441 0.146602 0.179854 0.193837 0.197826 0.201417 0.208350 0.238291 0.245646 0.254093 0.267939 0.287258 0.287333 0.304551 0.310334 0.315490 0.315545 0.317923 0.319813 0.329424 0.336889 0.340709 0.346830 0.350638 0.354812 0.363132 0.371086 0.372992 0.382546 0.386433 0.392998 0.394055 0.412362 0.433132 0.434028 0.452943 0.473875 0.483671 0.486229 0.488078 0.494679 0.507498 0.519881 0.531508 0.548017 0.563504 0.586470 0.594550 0.607177 0.620457 0.630776 0.632189 0.642970 0.657294 0.659007 0.662416 0.671912 0.687194 0.688037 0.696636 0.701883 0.718473 0.741087 0.753405 0.763687 0.774420 0.782222 0.822974 0.825724 0.856541 0.858262 0.872082 0.904591 0.930250 0.944460 0.949127 0.958405 0.986451 0.990803 0.993296 1.019602 1.044933 1.099049 1.119959 1.132807 1.167082 1.199987 1.202103 1.240186 1.299807 1.325279 1.424454 1.772862 5.828701 5.828769 5.834235 5.835449 5.856509 5.857015 5.864724 5.866567 5.867448 5.870614 5.885819 5.887710 5.889626 5.892518 5.899389 5.903855 5.930770 5.943196 8.671907 8.778836 8.789507 8.849288 8.900935 8.919830 22.187390 22.237758 22.477534 22.480076 22.510214 22.543813 22.605066 22.605213 22.610490 22.656479 22.733649 22.745350 41.538426 217.561323 217.675646 217.695260 217.759631 217.822157 217.836410 137.016825 137.016825 137.016849 137.016861 137.016875 137.016890 29.115134 15.955665 15.954196 15.957143 15.954919 15.954999 15.956534 15.955260 15.956588 15.953773 15.954125 15.954586 15.954933 21.398681 21.398679 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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 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 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|23 H 1S|2S 0.74386 1.22398 0.97527 1.00903 1.09994 0.91744 1.79843 1.78661 1.80186 0.22727 0.22839 0.22737 0.87292 0.72029 0.91219 0.83417 0.62668 0.92967 0.74386 1.22398 0.97527 1.00903 1.09995 0.91742 1.79845 1.78652 1.80194 0.22727 0.22840 0.22736 0.87317 0.71911 0.91312 0.83449 0.62517 0.93085 0.74385 1.22399 0.97498 1.00975 1.09604 0.92257 1.79786 1.78736 1.80188 0.22750 0.22829 0.22758 0.86367 0.73005 0.91011 0.83905 0.64905 0.94491 0.74385 1.22399 0.97498 1.00975 1.09604 0.92257 1.79788 1.78728 1.80195 0.22750 0.22830 0.22758 0.86393 0.72891 0.91099 0.83941 0.64748 0.94612 0.74384 1.22400 0.97490 1.00975 1.09445 0.92301 1.80390 1.80253 1.78078 0.22688 0.22768 0.22899 0.94185 0.91684 0.64435 0.95153 0.96693 0.53896 0.74384 1.22402 0.97466 1.01030 1.08967 0.92839 1.78696 1.80265 1.79783 0.22846 0.22782 0.22760 0.72327 0.91668 0.86184 0.65716 0.97883 0.86070 1.13226 0.85939 0.94094 0.90821 0.95117 1.34288 1.15794 0.14405 0.45961 0.36709 1.17435 0.81396 0.76538 0.25639 0.79355 0.92577 0.83427 0.04153 -0.37689 0.15210 1.17442 0.81399 0.77548 0.25541 0.79102 0.84749 0.90060 -0.18047 0.19254 -0.08217 1.17439 0.81392 0.73408 0.72441 0.88746 0.81638 0.86321 0.02105 0.03342 0.22415 1.17439 0.81392 0.73408 0.72445 0.88759 0.81584 0.86362 0.02111 0.03299 0.22454 1.17443 0.81395 0.74102 0.66563 0.87971 0.82654 0.84813 -0.06127 -0.01331 0.20547 1.17443 0.81395 0.74101 0.66565 0.87985 0.82593 0.84860 -0.06123 -0.01353 0.20567 1.17441 0.81393 0.73678 0.73579 0.93935 0.85320 0.76744 0.06207 0.25548 -0.03789 1.17432 0.81413 0.75337 0.49993 0.94448 0.79587 0.89502 0.13515 0.25390 0.01554 1.17434 0.81404 0.75101 0.53592 0.93806 0.87830 0.81126 0.17628 -0.03007 0.20235 1.17436 0.81406 0.75310 0.51470 0.93695 0.78341 0.90408 0.12235 0.21394 -0.02967 1.17437 0.81410 0.75328 0.53019 0.89082 0.77328 0.95319 -0.05222 0.22572 0.15689 1.17447 0.81403 0.74819 0.65012 0.80689 0.83927 0.89589 -0.03944 0.25221 -0.03039 0.50456 0.20478 0.51073 0.22605 0.50623 0.21017 0.51009 0.22810 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl Cl Cl Cl O C C C C C C C C C C C C H H H H 0.064636 0.064654 0.021497 0.021501 -0.001173 -0.040652 -0.263547 0.619602 0.511679 -0.292469 -0.292527 -0.080299 -0.080324 -0.300543 -0.281715 -0.251486 -0.187274 -0.219624 -0.111237 0.290663 0.263218 0.283604 0.261813 0.00000 7.14676017e-01 3.72648879e-03 7.38143579e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8165 0.0095 1.8762 2.6115 -146.9384 -154.5437 -150.0700 0.0224 3.8957 0.0193 3.5790 -4.0264 0.4474 0.0224 3.8957 0.0193 17.0076 -0.0924 22.7329 -17.8270 -0.0581 -12.9521 -8.9499 0.0927 -0.9807 0.0460 -8121.3883 -2556.0504 -1439.4569 1.2003 251.7468 0.2782 2.0158 28.6730 2.7616 -1849.9474 -1643.9229 -693.5345 0.9076 28.0804 -0.1543 0 -3294.0166804 7.572E-9 1.147E-4 2.6608908,-2.9934994,0.3326086,0.0166362,2.8963888,0.0143152 C01 [X(C12H4Cl6O1)] 0.714676 0.0037265 0.7381436 @ 0.000041117 -0.000159177 0.000028940 0.000041288 0.000158651 0.000025628 -0.000090964 0.000186825 -0.000029728 -0.000090721 -0.000187694 -0.000027005 0.000003484 0.000000512 0.000024764 0.000026492 -0.000000317 0.000012885 0.000258697 0.000006993 0.000341194 -0.000536404 -0.000004767 -0.000313383 -0.000001223 -0.000002335 -0.000127266 0.000076331 0.000137895 0.000019634 0.000076998 -0.000136061 0.000023841 0.000055878 -0.000191532 0.000004311 0.000055340 0.000191703 0.000003455 0.000043358 0.000000536 0.000062876 0.000056645 0.000000503 -0.000002172 0.000059516 -0.000000089 0.000057307 -0.000114328 -0.000000321 -0.000085057 -0.000048086 -0.000000118 -0.000017703 0.000083982 -0.000000219 0.000000154 0.000000483 -0.000000324 -0.000008720 0.000003164 -0.000000392 -0.000000840 0.000019862 0.000000298 0.000002287 -0.000020908 -0.000000569 0.000004600 372.8457999999999 AuxInfo=1/0/N:18,15,17,16,19,14,12,13,9,11,10,8,6,5,3,4,2,1,7/E:(7,8)(10,11)(15,16)(17,18)/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:23ClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s7;s1s8;s2s8;s3s11;s4s10;s5s9;s9;s12s13;s14;s15;s6s17s18;s16;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000189459 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C12H4Cl6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 372.8457999999999 0 1 AuxInfo=1/0/N:18,15,17,16,19,14,12,13,9,11,10,8,6,5,3,4,2,1,7/E:(7,8)(10,11)(15,16)(17,18)/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:23ClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s7;s1s8;s2s8;s3s11;s4s10;s5s9;s9;s12s13;s14;s15;s6s17s18;s16;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16230.inp" -scrdir="/scratch/" chk=000189459-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000189459 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000530 0.000115 0.005306 0.001951 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.097970e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2133.4755961763 246 544 246 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.8457999999999 AuxInfo=1/0/N:18,15,17,16,19,14,12,13,9,11,10,8,6,5,3,4,2,1,7/E:(7,8)(10,11)(15,16)(17,18)/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:23ClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s7;s1s8;s2s8;s3s11;s4s10;s5s9;s9;s12s13;s14;s15;s6s17s18;s16;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.528401 0.000000 6.422872 3.283949 0.000000 3.283919 6.422902 5.511405 0.000000 4.974922 4.976383 7.877902 7.876979 0.000000 7.274442 7.277079 9.791444 9.789451 5.554130 0.000000 3.005114 3.004918 5.240146 5.240261 2.966729 6.035869 0.000000 2.773302 2.773280 4.117654 4.117682 4.357692 6.891892 1.402280 0.000000 3.555262 3.556461 6.037409 6.036692 2.796252 4.622416 1.415747 2.436359 0.000000 1.795139 4.100675 4.627842 2.804611 5.199319 7.531735 2.439352 1.418048 3.327155 0.000000 4.100690 1.795134 2.804591 4.627877 5.199937 7.532940 2.439255 1.418045 3.327770 2.458773 0.000000 4.618814 2.807758 1.804257 4.082176 6.560779 8.670342 3.720979 2.442745 4.613140 2.823945 1.411653 0.000000 2.807725 4.618841 4.082174 1.804260 6.560297 8.669314 3.721052 2.442763 4.612710 1.411649 2.823977 2.432920 0.000000 4.445563 4.447341 7.263862 7.262763 1.807068 4.093768 2.408223 3.700268 1.414304 4.560858 4.561660 5.912922 5.912315 0.000000 3.912395 3.913648 5.982039 5.981198 4.110123 4.105341 2.492001 2.891816 1.411482 3.574146 3.574833 4.642818 4.642306 2.443992 0.000000 4.117575 4.117605 2.765460 2.765465 7.149917 9.190700 4.225292 2.827535 5.142791 2.451362 2.451381 1.408105 1.408107 6.489310 5.099483 0.000000 5.435682 5.437943 8.271490 8.269985 2.781420 2.786225 3.712873 4.885641 2.451965 5.677562 5.678571 6.994392 6.993587 1.407056 2.832935 7.572026 0.000000 5.006441 5.008343 7.165757 7.164398 4.630563 2.793428 3.767893 4.302298 2.447421 4.915619 4.916562 5.953353 5.952592 2.823496 1.411424 6.414266 2.460267 0.000000 5.653360 5.655696 8.207273 8.205636 4.087880 1.819003 4.217270 5.102348 2.803421 5.800580 5.801660 6.988823 6.987944 2.421229 2.428075 7.517250 1.409010 1.406971 0.000000 4.981458 4.981492 2.886858 2.886859 8.234707 10.152134 5.317091 3.919885 6.217860 3.440311 3.440327 2.173805 2.173805 7.574807 6.092499 1.092354 8.634784 7.361552 8.519777 0.000000 3.756071 3.756534 5.242277 5.241923 4.973117 4.965746 2.754127 2.583433 2.176901 3.091810 3.092151 3.909844 3.909592 3.437291 1.094289 4.266678 3.927224 2.172369 3.420767 5.192152 0.000000 6.269966 6.272363 9.234428 9.232781 2.911250 2.926617 4.580474 5.841557 3.441583 6.634251 6.635297 7.984235 7.983379 2.172835 3.925722 8.584339 1.092790 3.452186 2.185197 9.657668 5.020011 0.000000 5.607020 5.608828 7.426926 7.425525 5.723491 2.929732 4.664445 4.969837 3.439390 5.458684 5.459601 6.322706 6.321933 3.916428 2.178605 6.717476 3.448930 1.092943 2.177711 7.571546 2.505820 4.354005 0.000000 C12H4Cl6O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.8457999999999 AuxInfo=1/0/N:18,15,17,16,19,14,12,13,9,11,10,8,6,5,3,4,2,1,7/E:(7,8)(10,11)(15,16)(17,18)/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:23ClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s7;s1s8;s2s8;s3s11;s4s10;s5s9;s9;s12s13;s14;s15;s6s17s18;s16;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.2925618 0.1251409 0.1102103 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= 10731 NPrTT= 51126 LenC2= 8487 LenP2D= 25440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.48D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 227 227 228 228 228 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -3293.79079593772 -3293.82429204797 -0.033496110248 -3293.94262108471 -0.118329036741 -3293.96262791397 -0.020006829256 -3294.01362121095 -0.050993296981 -3294.01558450579 -0.001963294838 -3294.01613405746 -0.000549551678 -3294.01614748237 -0.000013424906 -3294.01615359517 -0.000006112796 -3294.01667896091 -0.000525365742 -3294.01668188844 -0.000002927534 -3294.01668120637 0.000000682072 -3294.01668209631 -0.000000889944 -3294.01668210905 -0.000000012738 -3294.01668210984 -0.000000000789 -3294.01668210993 -0.000000000085 -3294.01668210998 -0.000000000053 -3294.01668211001 -0.000000000027 -3294.01668211 18 3.283753203310e+03 -1.206754617329e+04 3.356300691693e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203488 IEndB= 203488 NGot= 402653184 MDV= 402527099 LenX= 402527099 LenY= 402466142 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.98D-14 1.39D-09 XBig12= 4.46D+02 1.08D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.98D-14 1.39D-09 XBig12= 7.48D+01 1.51D+00. 69 vectors produced by pass 2 Test12= 1.98D-14 1.39D-09 XBig12= 8.76D-01 1.68D-01. 69 vectors produced by pass 3 Test12= 1.98D-14 1.39D-09 XBig12= 2.15D-03 6.31D-03. 69 vectors produced by pass 4 Test12= 1.98D-14 1.39D-09 XBig12= 1.00D-06 1.87D-04. 32 vectors produced by pass 5 Test12= 1.98D-14 1.39D-09 XBig12= 1.68D-10 1.85D-06. 3 vectors produced by pass 6 Test12= 1.98D-14 1.39D-09 XBig12= 3.05D-14 1.64D-08. 1 vectors produced by pass 7 Test12= 1.98D-14 1.39D-09 XBig12= 2.04D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 381 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.114 0.022 182.491 8.431 -0.009 148.812 419.472 0.057 347.881 30.717 -0.036 294.175 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2057S 2017-10-24T13:44:37.000+02:00 -100.74136 -100.74136 -100.73966 -100.73966 -100.71972 -100.71709 -18.84408 -10.02976 -10.01591 -10.01589 -10.01546 -10.01546 -10.00895 -9.99134 -9.98672 -9.96871 -9.94702 -9.94577 -9.94397 -9.22003 -9.22003 -9.21850 -9.21848 -9.19852 -9.19606 -7.04659 -7.04658 -7.04486 -7.04486 -7.03192 -7.03192 -7.03097 -7.03096 -7.03036 -7.03035 -7.02968 -7.02967 -7.02479 -7.02200 -7.01045 -7.00975 -7.00796 -7.00768 -1.03253 -0.87977 -0.84682 -0.84193 -0.81648 -0.80756 -0.80462 -0.77946 -0.77023 -0.72491 -0.70493 -0.69032 -0.68509 -0.62303 -0.58719 -0.58224 -0.56236 -0.53057 -0.50926 -0.48901 -0.47443 -0.45738 -0.44015 -0.43430 -0.43264 -0.42330 -0.41198 -0.40585 -0.40313 -0.38744 -0.38258 -0.36755 -0.36665 -0.35172 -0.34476 -0.32803 -0.32068 -0.31691 -0.31461 -0.30731 -0.29413 -0.29267 -0.28964 -0.28490 -0.28372 -0.27961 -0.25723 -0.24852 -0.24635 -0.22342 -0.09517 -0.09271 -0.09050 -0.07250 -0.06145 -0.05319 -0.04691 -0.03232 -0.01112 0.01177 0.04006 0.05837 0.06829 0.09956 0.11648 0.12285 0.13598 0.14544 0.14660 0.17985 0.19383 0.19782 0.20142 0.20835 0.23829 0.24564 0.25409 0.26794 0.28726 0.28733 0.30455 0.31033 0.31549 0.31554 0.31792 0.31981 0.32942 0.33689 0.34071 0.34683 0.35064 0.35481 0.36314 0.37108 0.37299 0.38254 0.38643 0.39300 0.39405 0.41236 0.43313 0.43403 0.45294 0.47388 0.48367 0.48622 0.48808 0.49468 0.50750 0.51988 0.53151 0.54802 0.56350 0.58647 0.59455 0.60718 0.62046 0.63078 0.63219 0.64297 0.65729 0.65901 0.66241 0.67192 0.68720 0.68804 0.69664 0.70188 0.71847 0.74109 0.75341 0.76369 0.77442 0.78223 0.82298 0.82572 0.85654 0.85826 0.87208 0.90459 0.93025 0.94446 0.94913 0.95840 0.98645 0.99079 0.99329 1.01960 1.04493 1.09905 1.11996 1.13280 1.16708 1.19999 1.20210 1.24018 1.29981 1.32528 1.42446 1.77286 5.82870 5.82877 5.83424 5.83545 5.85651 5.85702 5.86472 5.86657 5.86745 5.87061 5.88582 5.88772 5.88963 5.89252 5.89939 5.90386 5.93077 5.94320 8.67191 8.77884 8.78951 8.84929 8.90094 8.91983 22.18739 22.23776 22.47753 22.48007 22.51021 22.54381 22.60507 22.60521 22.61049 22.65648 22.73365 22.74535 41.53843 217.56132 217.67565 217.69526 217.75963 217.82216 217.83641 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl Cl Cl Cl O C C C C C C C C C C C C H H H H 0.064649 0.064657 0.021500 0.021502 -0.001173 -0.040657 -0.263534 0.619566 0.511667 -0.292478 -0.292522 -0.080300 -0.080319 -0.300543 -0.281695 -0.251478 -0.187293 -0.219614 -0.111238 0.290660 0.263221 0.283611 0.261812 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 Cl O C C C C C C C C C C C C 0.064649 0.064657 0.021500 0.021502 -0.001173 -0.040657 -0.263534 0.619566 0.511667 -0.292478 -0.292522 -0.080300 -0.080319 -0.300543 -0.018475 0.039182 0.096318 0.042198 -0.111238 0.00000 -7.06051157e-01 5.69037597e-04 -7.46424745e-01 2.51114245e+02 2.17041704e-02 1.82491197e+02 8.43142962e+00 -8.97498453e-03 1.48811798e+02 -3.4241 -0.0010 0.0007 0.0014 6.1260 6.7301 11.4990 20.3564 35.9316 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.4716 20.3561 35.9293 67.6785 85.2432 90.9979 126.0775 146.9265 164.1382 180.2734 189.4613 195.0922 220.8729 261.5471 276.8795 304.3775 321.7193 329.5665 338.7736 361.1342 387.1527 411.3447 435.4534 496.9437 536.8403 539.6457 545.4428 586.4058 631.2585 633.2491 652.9532 688.5059 690.5366 747.4383 799.1740 805.4274 817.0630 855.8381 861.9860 921.5014 936.2174 1027.5717 1062.7535 1083.3769 1146.0552 1161.2701 1188.5213 1226.3456 1249.1294 1343.2024 1349.8613 1367.9231 1385.7505 1390.7789 1455.2215 1548.8400 1550.1335 1579.1579 1595.0759 3155.1543 3180.6777 3182.8919 3186.6730 23.7872 12.9828 17.3096 33.6385 18.7149 8.3946 27.2256 11.3324 6.0268 32.3330 18.4933 31.5803 14.7102 11.7729 8.3135 18.5502 12.6336 29.5990 10.7879 8.3953 12.4921 10.5749 3.1671 7.5410 6.4695 6.9904 4.5096 12.0632 8.1630 6.5814 13.8006 8.1055 4.1219 9.2376 8.3224 1.4469 9.1456 1.4203 1.4005 10.3712 1.3437 4.3931 10.5853 2.4462 1.2940 1.5038 5.4064 5.6232 1.3504 11.9944 10.2697 4.7604 6.5739 3.4088 2.6201 11.0023 8.6243 7.7163 8.3133 1.0890 1.0953 1.0945 1.0932 0.0018 0.0032 0.0132 0.0908 0.0801 0.0410 0.2550 0.1441 0.0957 0.6191 0.3911 0.7082 0.4228 0.4745 0.3755 1.0126 0.7704 1.8941 0.7295 0.6451 1.1032 1.0542 0.3538 1.0972 1.0985 1.1994 0.7905 2.4440 1.9165 1.5550 3.4667 2.2638 1.1580 3.0406 3.1317 0.5530 3.5973 0.6129 0.6131 5.1889 0.6939 2.7331 7.0440 1.6916 1.0014 1.1948 4.4996 4.9826 1.2414 12.7501 11.0251 5.2483 7.4378 3.8848 3.2691 15.5506 12.2099 11.3373 12.4620 6.3876 6.5288 6.5331 6.5406 0.0203 0.0598 0.0207 0.0032 0.0684 0.5956 0.0577 0.0311 0.0781 0.1729 0.7603 0.0712 0.1367 0.8095 1.3045 0.0967 0.0298 0.0511 0.2915 4.2894 3.5707 10.1135 5.2272 2.8717 0.7036 6.5109 6.9954 0.0457 4.9027 18.6628 75.2456 32.9802 0.8053 12.0952 21.3283 39.6524 0.1906 20.2154 19.5378 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