Gaussian 09 GINC-KIMIK2100 CBGUSER 000028308 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 203.60279999999995 0 1 AuxInfo=1/0/N:15,14,11,10,9,13,7,6,8,5,4,3,2,12,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:24ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;s4;s2s4;s3s5;s2;s3;s4;s5;s1s8;s9s12;s10;s11s14;s6;s7;s8;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22025.inp" -scrdir="/scratch/" chk=000028308.chk nprocshared=8 mem=21GB #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 000028308 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 3 3 4 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15 12 3 6 8 7 9 5 6 10 7 11 16 17 12 18 13 19 14 20 15 21 13 22 15 23 24 1.7211 1.4122 1.4049 1.4048 1.4047 1.4048 1.412 1.4049 1.4048 1.405 1.4047 1.09 1.0902 1.3951 1.089 1.395 1.0881 1.395 1.0881 1.3951 1.0881 1.3912 1.087 1.3912 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 6 2 2 7 5 5 6 4 4 7 2 2 4 3 3 5 2 2 12 3 3 13 4 4 14 5 5 15 1 1 8 9 9 12 10 10 15 11 11 14 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 8 8 7 9 9 6 10 10 7 11 11 4 16 16 5 17 17 12 18 18 13 19 19 14 20 20 15 21 21 8 13 13 12 22 22 15 23 23 14 24 24 119.3048 119.2735 121.4217 119.3063 119.2663 121.4274 119.3127 119.2713 121.416 119.3018 119.2796 121.4186 121.3832 119.3167 119.3001 121.3912 119.3097 119.2991 120.7315 119.7098 119.5587 120.7409 120.5051 118.754 120.7316 120.5213 118.7472 120.7318 120.529 118.7392 119.9954 120.0065 119.9981 119.9897 119.1525 120.8578 119.9975 119.9639 120.0386 119.9882 119.9726 120.0392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 6 6 8 8 3 3 8 8 3 3 6 6 2 2 9 9 2 2 7 7 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 7 7 2 2 18 18 3 3 19 19 4 4 20 20 5 5 21 21 1 1 8 8 10 10 23 23 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 3 3 3 3 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 5 5 5 5 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 144 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 24 24 24 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= 6328 NPrTT= 32219 LenC2= 5729 LenP2D= 19709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.00D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01982 0.01993 0.02001 0.02002 0.02003 0.02006 0.02024 0.02024 0.02025 0.02086 0.02087 0.02089 0.02090 0.02090 0.02091 0.02168 0.02168 0.02172 0.02172 0.02185 0.02185 0.12682 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16009 0.16036 0.19144 0.22000 0.22483 0.22568 0.23443 0.23847 0.24419 0.24607 0.24958 0.25016 0.27945 0.34796 0.34811 0.34942 0.35036 0.35038 0.35049 0.35184 0.35269 0.35308 0.37605 0.40804 0.41257 0.41601 0.41817 0.43671 0.44050 0.44609 0.44821 0.45237 0.45654 0.45786 0.45810 0.46615 0.46787 0.49546 RFO step: Lambda=-4.86525567D-06. 1 2 0.00064858 0.00000040 0.00000034 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.44608 2.76267 2.67674 2.72495 2.67494 2.72468 2.76259 2.67754 2.72492 2.67749 2.72440 2.07357 2.07398 2.61698 2.06891 2.62714 2.07154 2.62875 2.07242 2.62873 2.07255 2.71077 2.06681 2.72070 2.07038 2.07028 2.08053 2.07774 2.12491 2.08082 2.06991 2.13246 2.08145 2.07124 2.13050 2.07923 2.07239 2.13157 2.12138 2.08162 2.08019 2.12297 2.08035 2.07986 2.08594 2.08781 2.10944 2.11844 2.07582 2.08892 2.11025 2.07074 2.10219 2.11027 2.07072 2.10220 2.09002 2.05454 2.13863 2.07571 2.11819 2.08929 2.10154 2.09795 2.08369 2.10069 2.09864 2.08386 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 -0.00001 0.00001 3.14158 -3.14158 -0.00001 -0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14158 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00001 -3.14159 -3.14158 0.00001 0.00000 3.14159 3.14159 -0.00001 3.14159 -0.00001 0.00001 -3.14158 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00001 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00058 -0.00073 -0.00002 0.00003 0.00015 -0.00029 -0.00073 0.00009 -0.00031 0.00005 -0.00028 -0.00007 -0.00006 0.00003 -0.00012 0.00018 -0.00007 0.00011 -0.00008 0.00011 -0.00008 -0.00058 -0.00012 -0.00035 -0.00007 -0.00007 0.00005 -0.00002 -0.00004 -0.00001 0.00027 -0.00026 0.00002 0.00012 -0.00014 0.00002 0.00013 -0.00015 -0.00004 0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00024 0.00009 0.00015 -0.00012 0.00003 0.00009 -0.00008 0.00012 -0.00003 -0.00009 0.00012 -0.00003 -0.00012 -0.00016 0.00028 -0.00017 0.00010 0.00007 -0.00003 0.00007 -0.00004 -0.00004 0.00008 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00234 -0.00015 -0.00024 0.00036 -0.00025 0.00015 -0.00022 -0.00023 0.00013 -0.00026 0.00012 0.00000 0.00001 -0.00066 -0.00016 -0.00023 0.00003 -0.00038 0.00000 -0.00039 0.00000 0.00002 -0.00023 0.00026 -0.00009 -0.00009 0.00000 -0.00004 0.00004 -0.00008 0.00019 -0.00012 -0.00003 -0.00004 0.00007 -0.00001 -0.00003 0.00004 0.00003 -0.00003 0.00000 0.00008 -0.00004 -0.00004 -0.00066 -0.00013 0.00079 0.00010 -0.00065 0.00055 0.00006 -0.00059 0.00052 0.00006 -0.00058 0.00052 -0.00014 -0.00102 0.00116 -0.00075 0.00107 -0.00033 -0.00003 0.00047 -0.00044 -0.00003 0.00047 -0.00044 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00075 -0.00157 0.00013 -0.00006 0.00055 -0.00067 -0.00154 0.00039 -0.00072 0.00031 -0.00064 -0.00017 -0.00017 0.00045 -0.00024 0.00053 -0.00022 0.00049 -0.00021 0.00049 -0.00021 -0.00118 -0.00017 -0.00077 -0.00013 -0.00013 0.00022 -0.00006 -0.00016 0.00003 0.00096 -0.00099 0.00011 0.00042 -0.00053 0.00012 0.00041 -0.00054 -0.00023 0.00008 0.00015 -0.00025 0.00011 0.00014 -0.00071 0.00041 0.00031 -0.00060 0.00041 0.00019 -0.00043 0.00099 -0.00056 -0.00043 0.00099 -0.00056 -0.00051 -0.00018 0.00069 -0.00027 -0.00015 0.00042 0.00003 0.00007 -0.00010 0.00000 0.00010 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00309 -0.00172 -0.00011 0.00030 0.00030 -0.00052 -0.00176 0.00016 -0.00059 0.00005 -0.00052 -0.00017 -0.00016 -0.00021 -0.00040 0.00030 -0.00019 0.00011 -0.00020 0.00010 -0.00020 -0.00116 -0.00040 -0.00050 -0.00022 -0.00021 0.00022 -0.00011 -0.00012 -0.00005 0.00115 -0.00110 0.00008 0.00038 -0.00046 0.00011 0.00039 -0.00050 -0.00019 0.00005 0.00015 -0.00017 0.00007 0.00010 -0.00138 0.00028 0.00110 -0.00050 -0.00024 0.00074 -0.00036 0.00040 -0.00004 -0.00037 0.00041 -0.00004 -0.00065 -0.00120 0.00184 -0.00102 0.00092 0.00010 0.00000 0.00054 -0.00054 -0.00003 0.00057 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.44916 2.76095 2.67663 2.72525 2.67524 2.72415 2.76082 2.67770 2.72433 2.67754 2.72388 2.07339 2.07381 2.61676 2.06851 2.62744 2.07136 2.62886 2.07222 2.62884 2.07235 2.70961 2.06641 2.72020 2.07017 2.07006 2.08075 2.07764 2.12480 2.08077 2.07106 2.13136 2.08152 2.07162 2.13005 2.07935 2.07277 2.13107 2.12118 2.08166 2.08034 2.12280 2.08042 2.07997 2.08456 2.08808 2.11054 2.11795 2.07558 2.08966 2.10989 2.07114 2.10216 2.10990 2.07113 2.10216 2.08937 2.05334 2.14047 2.07469 2.11911 2.08939 2.10154 2.09849 2.08315 2.10066 2.09920 2.08333 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000734 0.000146 0.003565 0.000649 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.416269e-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 R25 R26 1 2 2 2 3 3 4 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15 12 3 6 8 7 9 5 6 10 7 11 16 17 12 18 13 19 14 20 15 21 13 22 15 23 24 1.8236 1.4619 1.4165 1.442 1.4155 1.4418 1.4619 1.4169 1.442 1.4169 1.4417 1.0973 1.0975 1.3848 1.0948 1.3902 1.0962 1.3911 1.0967 1.3911 1.0967 1.4345 1.0937 1.4397 1.0956 1.0955 -DE/DX = 0.0006|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 A39 A40 A41 A42 3 3 6 2 2 7 5 5 6 4 4 7 2 2 4 3 3 5 2 2 12 3 3 13 4 4 14 5 5 15 1 1 8 9 9 12 10 10 15 11 11 14 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 8 8 7 9 9 6 10 10 7 11 11 4 16 16 5 17 17 12 18 18 13 19 19 14 20 20 15 21 21 8 13 13 12 22 22 15 23 23 14 24 24 119.2054 119.0459 121.7486 119.222 118.597 122.181 119.2581 118.6731 122.0688 119.1313 118.7389 122.1298 121.546 119.2679 119.1861 121.6372 119.1954 119.1674 119.5154 119.6225 120.862 121.3779 118.9359 119.6862 120.9084 118.6447 120.4469 120.9094 118.6436 120.447 119.7492 117.7164 122.5345 118.9292 121.3632 119.7076 120.4094 120.2038 119.3867 120.3607 120.243 119.3963 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-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 = 0.0001|-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 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 6 6 8 8 3 3 8 8 3 3 6 6 2 2 9 9 2 2 7 7 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 7 7 2 2 18 18 3 3 19 19 4 4 20 20 5 5 21 21 1 1 8 8 10 10 23 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 3 3 3 3 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 7 9 7 9 4 16 4 16 12 18 12 18 5 17 5 17 13 19 13 19 7 11 7 11 2 16 2 16 14 20 14 20 3 17 3 17 15 21 15 21 1 13 1 13 12 22 12 22 15 23 15 23 14 24 14 24 9 22 9 22 11 24 11 0.0 -180.0002 -179.9999 -0.0002 0.0002 -180.0003 180.0002 -0.0003 0.0005 179.9993 180.0005 -0.0006 -0.0003 180.0 -180.0 0.0003 -0.0001 179.9999 -180.0004 -0.0004 0.0 179.9997 -179.9996 0.0001 -0.0002 180.0003 -180.0007 -0.0002 -0.0001 -179.9997 -179.9997 0.0007 0.0003 -180.0 180.0006 0.0003 0.0001 179.9999 179.9998 -0.0004 -180.0004 -0.0005 0.0007 -179.9993 0.0001 179.9999 -179.9999 -0.0001 0.0001 180.0004 -180.0004 -0.0001 -0.0001 -180.0003 -180.0 -0.0001 -179.9998 0.0003 0.0002 -179.9996 0.0001 180.0002 179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.60279999999995 AuxInfo=1/0/N:15,14,11,10,9,13,7,6,8,5,4,3,2,12,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:24ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;s4;s2s4;s3s5;s2;s3;s4;s5;s1s8;s9s12;s10;s11s14;s6;s7;s8;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.015031 0.000000 4.529505 1.412239 0.000000 6.430559 2.450109 2.827899 0.000000 6.763710 2.827970 2.450126 1.412040 0.000000 5.151635 1.404882 2.431111 1.404884 2.431038 0.000000 5.934143 2.430981 1.404710 2.430973 1.404965 2.787440 0.000000 2.703524 1.404782 2.430637 3.739160 4.232685 2.450482 3.710777 0.000000 3.997478 2.430605 1.404849 4.232681 3.739276 3.710932 2.450459 2.785937 0.000000 7.601277 3.739153 4.232655 1.404822 2.430471 2.450451 3.710851 4.900933 5.637470 0.000000 8.151670 4.232637 3.739050 2.430497 1.404733 3.710846 2.450474 5.637385 4.900933 2.785937 0.000000 1.721064 2.433651 2.808441 4.883749 5.080918 3.724741 4.213093 1.395089 2.412743 6.148839 6.456222 0.000000 2.700397 2.808496 2.433726 5.080938 4.883841 4.213321 3.724643 2.412942 1.394977 6.456353 6.148796 1.391162 0.000000 8.849662 4.883725 5.080844 2.433627 2.808300 3.724664 4.213208 6.148799 6.456313 1.395020 2.412852 7.317342 7.448453 0.000000 9.091082 5.080957 4.883749 2.808441 2.433634 4.213269 3.724784 6.456343 6.148918 2.412882 1.395115 7.448468 7.317442 1.391171 0.000000 5.232143 2.159054 3.417150 2.158877 3.416922 1.090039 3.877480 2.682484 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3.941429 2.724996 4.668547 2.730367 4.669725 4.101121 4.926719 4.115126 4.918829 0.000000 6.685269 3.477150 2.173429 3.477128 2.174333 3.941646 1.097502 4.672752 2.731402 4.668941 2.731140 4.893093 4.116037 4.918225 4.115837 5.038930 0.000000 2.923029 2.199684 3.496262 4.152756 4.963414 2.740156 4.676607 1.094820 3.946938 5.129517 6.379428 2.161463 3.464973 6.466921 7.007157 2.509248 5.633664 0.000000 4.950735 3.488594 2.193176 4.956759 4.149035 4.670466 2.736546 3.948380 1.096213 6.373268 5.127231 3.431574 2.154974 7.001975 6.464155 5.627486 2.507291 5.043128 0.000000 7.832486 4.142513 4.952220 2.190461 3.487781 2.730384 4.667583 5.114538 6.367900 1.096678 3.943641 6.438721 7.003235 2.164233 3.455735 2.499356 5.625215 5.008601 7.103101 0.000000 8.794618 4.953203 4.142559 3.488235 2.190257 4.669032 2.731301 6.370723 5.121101 3.943711 1.096748 6.971352 6.459863 3.455370 2.164287 5.626110 2.500609 7.109834 5.007900 5.040389 0.000000 2.901717 3.960348 3.468692 6.225359 5.925268 5.376717 4.668331 3.448047 2.170634 7.648993 7.169031 2.192930 1.093710 8.595249 8.383760 5.998892 4.834501 4.348380 2.502425 8.096796 7.277363 0.000000 9.937571 5.915304 6.217840 3.459514 3.954799 4.658592 5.371495 7.154792 7.641993 2.160754 3.439257 8.352094 8.593053 1.095599 2.195726 4.822989 5.994931 7.275429 8.097069 2.497974 4.349485 9.652386 0.000000 10.331975 6.219089 5.915567 3.955923 3.459466 5.372676 4.659351 7.641899 7.159657 3.439702 2.161117 8.563375 8.378551 2.195784 1.095543 5.995326 4.824433 8.102241 7.273865 4.349604 2.498623 9.321660 2.515092 0.000000 1.8110542 0.2556844 0.2240527 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= 169 169 169 169 169 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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= 6328 NPrTT= 32219 LenC2= 5713 LenP2D= 19532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.26D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 169 169 169 169 169 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -997.896497904461 -997.965704711640 -0.069206807180 -998.082336547922 -0.116631836281 -997.706412759333 0.375923788589 -998.085082573721 -0.378669814389 -998.131470114839 -0.046387541118 -998.131792536753 -0.000322421914 -998.131842534702 -0.000049997949 -998.131855655286 -0.000013120584 -998.131858580843 -0.000002925557 -998.131982915833 -0.000124334990 -998.131983048137 -0.000000132304 -998.131982810560 0.000000237577 -998.131983142991 -0.000000332431 -998.131983163050 -0.000000020059 -998.131983163768 -0.000000000717 -998.131983163772 -0.000000000004 -998.131983163796 -0.000000000024 -998.131983164 18 9.950829050904e+02 -4.228650315248e+03 1.292410917034e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200194. IVT= 113990 IEndB= 113990 NGot= 2818572288 MDV= 2697144623 LenX= 2697144623 LenY= 2697113206 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.34855268e-01 -3.05435165e-01 4.16638004e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.041598933 0.018547833 0.000002201 -0.009221902 0.021906220 -0.000007832 -0.017507221 -0.023157772 0.000005090 0.015698245 0.022410657 -0.000011100 0.011097372 -0.024962049 0.000001777 0.001239135 0.007542707 0.000007285 0.000093567 -0.006841137 0.000013408 0.025725810 0.009869255 0.000013350 0.025442797 -0.007904411 -0.000009897 -0.026348782 0.012383549 0.000003382 -0.028022499 -0.007738530 -0.000014631 -0.041233838 0.016033682 -0.000009147 -0.004807101 -0.035756761 0.000002745 0.006801186 0.032016183 -0.000002536 0.001266902 -0.032876355 0.000012137 0.000317753 0.004516687 -0.000001453 -0.000432671 -0.004519860 -0.000004141 0.000240807 0.004441866 -0.000004553 -0.001689863 -0.004807874 0.000000868 0.002867096 0.005285285 -0.000000127 0.001956658 -0.005741585 0.000001825 0.005354500 -0.001555976 0.000002624 -0.004951174 0.004126095 -0.000001253 -0.005485710 -0.003217707 -0.000000020 0.041598933 0.013909319 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -998.148063464120 -998.148129976468 -0.000066512348 -998.148110295608 0.000019680860 -998.148138101252 -0.000027805643 -998.148139264401 -0.000001163149 -998.148139346799 -0.000000082398 -998.148139394613 -0.000000047814 -998.148139395339 -0.000000000726 -998.148139395509 -0.000000000169 -998.148139395575 -0.000000000067 -998.148139395586 -0.000000000011 -998.148139396 11 9.940232323846e+02 -4.192682016524e+03 1.275058224912e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200194. IVT= 113990 IEndB= 113990 NGot= 2818572288 MDV= 2697144623 LenX= 2697144623 LenY= 2697113206 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= 15576 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.703713 -9.970552 -9.931622 -9.929151 -9.926669 -9.926280 -9.924727 -9.922598 -9.922024 -9.916289 -9.915427 -9.915222 -9.914926 -9.914264 -9.914032 -9.182763 -7.008459 -6.994855 -6.994456 -0.818378 -0.798045 -0.768435 -0.729271 -0.720190 -0.691682 -0.673200 -0.644592 -0.592150 -0.563773 -0.553868 -0.543843 -0.493028 -0.474876 -0.464187 -0.427343 -0.421863 -0.413134 -0.410882 -0.390272 -0.378805 -0.373782 -0.370433 -0.359696 -0.349945 -0.342240 -0.320569 -0.308400 -0.304736 -0.297389 -0.278514 -0.269671 -0.263839 -0.239705 -0.224108 -0.185541 -0.100277 -0.053696 -0.042348 -0.015050 -0.012192 0.010814 0.086404 0.093706 0.099088 0.110791 0.112918 0.116379 0.125160 0.126470 0.132184 0.148007 0.157850 0.183375 0.194444 0.206584 0.211440 0.228058 0.231677 0.234664 0.243851 0.249992 0.268751 0.274672 0.283632 0.285943 0.304113 0.309224 0.310223 0.328735 0.333541 0.339126 0.350161 0.351862 0.359250 0.360351 0.362994 0.371869 0.373376 0.377471 0.385410 0.388647 0.394621 0.401870 0.414193 0.420452 0.424878 0.442092 0.448642 0.454615 0.464154 0.474740 0.482167 0.482407 0.516508 0.533658 0.540656 0.548208 0.553316 0.563443 0.578906 0.613248 0.628478 0.637372 0.663670 0.683508 0.689563 0.696668 0.729504 0.763857 0.767320 0.803170 0.813489 0.838205 0.851944 0.901835 0.925834 0.934966 0.962680 0.965327 0.981764 0.982706 0.997741 1.039033 1.053447 1.081270 1.120820 1.147312 1.158890 1.177053 1.193806 1.246540 1.286080 1.304324 1.377573 1.383816 1.406930 1.455619 5.874340 5.908053 5.910249 8.815634 22.234183 22.418286 22.479987 22.543328 22.559945 22.569247 22.626767 22.666303 22.698156 22.708068 22.743572 22.765462 22.775199 22.789563 217.718550 137.016880 15.956334 15.953631 15.953462 15.953848 15.953287 15.954682 15.954412 15.953438 15.953015 15.953055 15.955795 15.955205 15.954865 15.954745 21.398052 20.479089 20.497437 20.497524 1.663673 1.817721 1.961516 1.739400 1.690224 1.641082 1.838833 1.732233 1.609091 1.635916 1.295012 1.485691 1.547160 1.266158 1.176686 1.364042 1.582324 1.229191 1.474227 1.321159 1.231548 1.557464 0.933627 1.414613 1.627884 1.076559 1.432518 1.645273 1.410286 1.417738 1.080283 2.387455 1.512639 1.198156 1.455283 1.310200 1.396171 1.508048 1.462388 2.665687 1.352879 1.623814 1.783641 1.185088 1.150621 1.183043 1.058120 1.320353 1.565019 1.176925 1.200164 1.434934 1.301931 1.448787 1.399770 1.112085 1.043030 1.051083 1.051661 1.275014 1.916854 1.280013 1.214626 1.290406 1.283967 1.629297 1.760740 1.785752 1.370916 1.340762 2.010053 1.998095 1.680565 1.502534 1.468315 1.510301 1.781205 1.683567 1.451875 1.751056 1.805092 2.060599 1.811348 2.547052 1.523937 2.303611 2.145328 1.553497 2.181662 2.147229 1.496795 2.183665 2.010265 1.519203 2.401578 2.167711 2.536833 1.531379 1.544933 2.506191 2.343548 3.008022 2.311961 2.412994 3.483130 3.197262 3.214029 2.652091 2.654713 2.493208 2.327728 2.451081 2.395665 2.288994 2.356442 2.833264 2.908231 2.795326 2.937667 2.927006 2.913368 2.952238 2.932071 3.025164 3.043437 2.989546 3.319779 2.728536 2.960214 2.737144 2.785243 3.052733 2.734626 2.758897 2.914868 2.902546 2.908153 2.879625 16.519258 16.515991 16.580094 34.864820 57.411608 57.407002 57.409056 57.404792 57.396948 57.407894 57.411100 57.401714 57.401992 57.405457 57.394241 57.381084 57.403339 57.376584 561.931230 9.940232323846D+02 PT611.800S 2017-04-30T17:11:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl C C C C C C C C C C C C C C H H H H H H H H H -0.004386 0.432514 0.425438 0.407840 0.408753 -0.653987 -0.651337 -0.392174 -0.425938 -0.431735 -0.431267 -0.192733 -0.226142 -0.248784 -0.248788 0.248508 0.248919 0.263303 0.249596 0.246652 0.246076 0.256826 0.236545 0.236301 0.00000 -9.92628 -9.92473 -9.92260 -9.92202 -9.91629 -9.91543 -9.91522 -9.91493 -9.91426 -9.91403 -9.18276 -7.00846 -6.99486 -6.99446 -0.81838 -0.79805 -0.76844 -0.72927 -0.72019 -0.69168 -0.67320 -0.64459 -0.59215 -0.56377 -0.55387 -0.54384 -0.49303 -0.47488 -0.46419 -0.42734 -0.42186 -0.41313 -0.41088 -0.39027 -0.37881 -0.37378 -0.37043 -0.35970 -0.34995 -0.34224 -0.32057 -0.30840 -0.30474 -0.29739 -0.27851 -0.26967 -0.26384 -0.23970 -0.22411 -0.18554 -0.10028 -0.05370 -0.04235 -0.01505 -0.01219 0.01081 0.08640 0.09371 0.09909 0.11079 0.11292 0.11638 0.12516 0.12647 0.13218 0.14801 0.15785 0.18337 0.19444 0.20658 0.21144 0.22806 0.23168 0.23466 0.24385 0.24999 0.26875 0.27467 0.28363 0.28594 0.30411 0.30922 0.31022 0.32873 0.33354 0.33913 0.35016 0.35186 0.35925 0.36035 0.36299 0.37187 0.37338 0.37747 0.38541 0.38865 0.39462 0.40187 0.41419 0.42045 0.42488 0.44209 0.44864 0.45462 0.46415 0.47474 0.48217 0.48241 0.51651 0.53366 0.54066 0.54821 0.55332 0.56344 0.57891 0.61325 0.62848 0.63737 0.66367 0.68351 0.68956 0.69667 0.72950 0.76386 0.76732 0.80317 0.81349 0.83820 0.85194 0.90183 0.92583 0.93497 0.96268 0.96533 0.98176 0.98271 0.99774 1.03903 1.05345 1.08127 1.12082 1.14731 1.15889 1.17705 1.19381 1.24654 1.28608 1.30432 1.37757 1.38382 1.40693 1.45562 5.87434 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1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74383 1.22402 0.97461 1.01031 1.08774 0.92874 1.78536 1.79982 1.80239 0.22865 0.22752 0.22794 0.70206 0.88618 0.91227 0.63255 0.90481 0.98195 1.17435 0.81381 0.75372 0.45169 0.92230 0.91026 0.77331 -0.07818 -0.33838 0.21064 1.17434 0.81382 0.75340 0.44863 0.92894 0.90605 0.77473 -0.07589 -0.34566 0.20877 1.17436 0.81381 0.75436 0.45233 0.92927 0.90849 0.76674 -0.07366 -0.33318 0.20744 1.17435 0.81381 0.75407 0.45236 0.92838 0.90873 0.76880 -0.07597 -0.33304 0.20787 1.17434 0.81390 0.74706 0.60340 0.91869 0.93681 0.76610 0.21669 0.21958 0.25703 1.17434 0.81389 0.74755 0.60306 0.92072 0.93727 0.76194 0.21614 0.21988 0.25616 1.17434 0.81397 0.74925 0.54798 0.90215 0.94597 0.77923 0.04315 0.20063 0.23484 1.17438 0.81400 0.75408 0.55056 0.91480 0.94038 0.75533 0.06906 0.18855 0.24677 1.17438 0.81401 0.75328 0.54984 0.91726 0.93678 0.75776 0.07455 0.19023 0.24968 1.17438 0.81401 0.75337 0.54934 0.91406 0.94034 0.75715 0.06996 0.19477 0.24975 1.17450 0.81396 0.74818 0.66340 0.78901 0.91502 0.82735 -0.04190 -0.02921 0.25456 1.17438 0.81408 0.75247 0.53344 0.94994 0.89451 0.77053 0.12564 -0.01921 0.23663 1.17442 0.81414 0.75467 0.53468 0.93888 0.91313 0.75068 0.09730 0.01527 0.24661 1.17441 0.81414 0.75449 0.53456 0.94156 0.90988 0.75195 0.12186 -0.00995 0.24712 0.51495 0.23796 0.51500 0.23774 0.51132 0.22300 0.51481 0.23918 0.51576 0.24203 0.51580 0.24259 0.51157 0.23164 0.51570 0.25425 0.51570 0.25433 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl C C C C C C C C C C C C C C H H H H H H H H H -0.060717 0.406475 0.412856 0.400037 0.400631 -0.653583 -0.650964 -0.391513 -0.407906 -0.417761 -0.417138 -0.114872 -0.232416 -0.239776 -0.240021 0.247088 0.247254 0.265682 0.246016 0.242209 0.241612 0.256781 0.230057 0.229970 0.00000 -9.36047709e-01 -3.46025969e-01 3.80442316e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3792 -0.8795 0.0000 2.5366 -93.3912 -80.1040 -100.2547 -4.6625 0.0001 -0.0002 -2.1412 11.1459 -9.0047 -4.6625 0.0001 -0.0002 -191.4558 -24.4478 0.0047 -37.4640 -29.0577 0.0020 -28.2489 -6.2429 0.0013 0.0001 -5032.7076 -778.7482 -112.4443 -213.9546 0.0117 -119.0117 0.0027 0.0104 0.0048 -925.1469 -939.6742 -184.1463 0.0004 0.0034 -30.5972 0 -998.1481394 3.576E-9 3.428E-4 -1.5919335,8.2867223,-6.6947888,-3.4664328,0.0000532,-0.0001514 C01 [X(C14H9Cl1)] -0.9360477 -0.346026 0.0000038 @ 0.000529492 0.000226056 0.000000022 -0.000200368 -0.000880486 0.000000132 0.000650930 0.000943039 -0.000000653 -0.000464583 -0.000811790 0.000000626 -0.000256531 0.000872834 0.000000315 0.000093412 0.000210665 0.000000448 -0.000103718 -0.000332553 0.000000436 0.000169319 0.000506656 -0.000001371 -0.000521038 -0.000188800 0.000000125 0.000539366 0.000074179 -0.000000743 0.000495692 -0.000174025 -0.000000437 -0.000970660 -0.001050981 0.000000371 0.000547481 0.000551576 0.000000275 -0.000166977 -0.000292814 -0.000000360 -0.000122900 0.000310768 0.000000009 0.000001458 -0.000065372 -0.000000170 0.000007916 0.000063136 -0.000000019 -0.000042693 -0.000118754 0.000000528 -0.000026721 0.000076722 -0.000000074 -0.000078956 -0.000071241 0.000000266 -0.000066764 0.000082864 0.000000038 -0.000091339 0.000074735 -0.000000119 0.000033142 -0.000084973 0.000000204 0.000045039 0.000078558 0.000000151 203.60279999999995 AuxInfo=1/0/N:15,14,11,10,9,13,7,6,8,5,4,3,2,12,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:24ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;s4;s2s4;s3s5;s2;s3;s4;s5;s1s8;s9s12;s10;s11s14;s6;s7;s8;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000028308 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C14H9Cl)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 203.60279999999995 0 1 AuxInfo=1/0/N:15,14,11,10,9,13,7,6,8,5,4,3,2,12,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:24ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;s4;s2s4;s3s5;s2;s3;s4;s5;s1s8;s9s12;s10;s11s14;s6;s7;s8;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15160.inp" -scrdir="/scratch/" chk=000028308-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 000028308 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001015 0.000328 0.004312 0.001097 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -5.758765e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 925.4523960003 176 408 176 55 55 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.60279999999995 AuxInfo=1/0/N:15,14,11,10,9,13,7,6,8,5,4,3,2,12,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:24ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;s4;s2s4;s3s5;s2;s3;s4;s5;s1s8;s9s12;s10;s11s14;s6;s7;s8;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.129831 0.000000 4.658057 1.461941 0.000000 6.568908 2.472654 2.871927 0.000000 6.913670 2.873272 2.472897 1.461898 0.000000 5.279003 1.416468 2.482843 1.416895 2.483840 0.000000 6.073510 2.482238 1.415518 2.482202 1.416864 2.844144 0.000000 2.783787 1.441983 2.502717 3.798567 4.314897 2.497043 3.790793 0.000000 4.092407 2.496802 1.441836 4.313192 3.801801 3.787566 2.501316 2.852173 0.000000 7.779452 3.801007 4.313371 1.441967 2.497862 2.501279 3.788074 4.998314 5.754909 0.000000 8.340249 4.314445 3.801021 2.498472 1.441690 3.789454 2.501744 5.756284 5.003059 2.846964 0.000000 1.823586 2.442276 2.834965 4.914874 5.121903 3.747108 4.250240 1.384845 2.433063 6.220868 6.537333 0.000000 2.795795 2.867082 2.469615 5.152072 4.942510 4.283297 3.769891 2.472298 1.390225 6.568231 6.246026 1.434477 0.000000 9.019437 4.937407 5.145556 2.464765 2.859342 3.767412 4.275951 6.238922 6.561725 1.391073 2.456106 7.379570 7.546299 0.000000 9.269731 5.146735 4.937411 2.860527 2.464527 4.277197 3.767645 6.561325 6.242623 2.456712 1.391064 7.516983 7.407013 1.439735 0.000000 5.359230 2.174893 3.478019 2.174386 3.478226 1.097285 3.941428 2.724996 4.668546 2.730367 4.669725 4.101121 4.926719 4.115126 4.918829 0.000000 6.685269 3.477151 2.173430 3.477128 2.174332 3.941646 1.097502 4.672753 2.731403 4.668941 2.731141 4.893094 4.116038 4.918225 4.115837 5.038931 0.000000 2.923029 2.199684 3.496262 4.152756 4.963414 2.740156 4.676607 1.094820 3.946937 5.129517 6.379428 2.161463 3.464973 6.466921 7.007157 2.509248 5.633664 0.000000 4.950735 3.488594 2.193176 4.956759 4.149034 4.670465 2.736546 3.948380 1.096213 6.373268 5.127231 3.431573 2.154974 7.001974 6.464155 5.627486 2.507291 5.043128 0.000000 7.832486 4.142513 4.952220 2.190460 3.487782 2.730385 4.667583 5.114538 6.367900 1.096677 3.943641 6.438722 7.003235 2.164233 3.455735 2.499356 5.625215 5.008601 7.103101 0.000000 8.794618 4.953203 4.142559 3.488235 2.190257 4.669032 2.731301 6.370723 5.121101 3.943712 1.096748 6.971352 6.459864 3.455370 2.164286 5.626110 2.500608 7.109834 5.007899 5.040388 0.000000 2.901718 3.960349 3.468692 6.225359 5.925267 5.376717 4.668331 3.448047 2.170633 7.648993 7.169031 2.192930 1.093710 8.595249 8.383760 5.998891 4.834502 4.348380 2.502425 8.096796 7.277363 0.000000 9.937571 5.915304 6.217840 3.459514 3.954800 4.658593 5.371495 7.154792 7.641993 2.160754 3.439257 8.352094 8.593053 1.095599 2.195726 4.822989 5.994931 7.275429 8.097069 2.497974 4.349485 9.652386 0.000000 10.331974 6.219088 5.915567 3.955922 3.459466 5.372676 4.659351 7.641899 7.159657 3.439702 2.161116 8.563375 8.378551 2.195784 1.095542 5.995325 4.824433 8.102240 7.273864 4.349603 2.498623 9.321659 2.515092 0.000000 C14H9Cl C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.60279999999995 AuxInfo=1/0/N:15,14,11,10,9,13,7,6,8,5,4,3,2,12,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:24ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;s4;s2s4;s3s5;s2;s3;s4;s5;s1s8;s9s12;s10;s11s14;s6;s7;s8;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.8110542 0.2556844 0.2240527 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= 6328 NPrTT= 32219 LenC2= 5713 LenP2D= 19532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.26D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 169 169 169 169 169 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -997.946359391594 -998.006275256519 -0.059915864925 -998.109558295843 -0.103283039325 -997.827085447107 0.282472848736 -998.114146532188 -0.287061085082 -998.147686909794 -0.033540377606 -998.147939670692 -0.000252760898 -998.147973841052 -0.000034170361 -998.147978775768 -0.000004934715 -998.147979903565 -0.000001127797 -998.148129622435 -0.000149718870 -998.148129854382 -0.000000231947 -998.148129661384 0.000000192999 -998.148129910255 -0.000000248871 -998.148129921815 -0.000000011560 -998.148129922524 -0.000000000709 -998.148129922578 -0.000000000054 -998.148129922574 0.000000000004 -998.148129923 18 9.940234472824e+02 -4.192682446878e+03 1.275058473673e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 939524096 MDV= 818096495 LenX= 818096495 LenY= 818065078 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093479. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.87D-15 1.33D-09 XBig12= 1.08D+03 2.21D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.87D-15 1.33D-09 XBig12= 1.35D+02 2.54D+00. 72 vectors produced by pass 2 Test12= 8.87D-15 1.33D-09 XBig12= 1.39D+00 1.84D-01. 72 vectors produced by pass 3 Test12= 8.87D-15 1.33D-09 XBig12= 1.10D-03 6.56D-03. 61 vectors produced by pass 4 Test12= 8.87D-15 1.33D-09 XBig12= 3.29D-07 5.61D-05. 13 vectors produced by pass 5 Test12= 8.87D-15 1.33D-09 XBig12= 2.79D-11 6.13D-07. 2 vectors produced by pass 6 Test12= 8.87D-15 1.33D-09 XBig12= 4.98D-15 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 364 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.740 -8.319 158.225 0.001 0.001 58.884 669.138 -22.601 382.064 0.002 0.002 86.906 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1172.700S Thu May 4 00:31:05 2017 -100.70370 -9.97055 -9.93162 -9.92915 -9.92667 -9.92628 -9.92473 -9.92260 -9.92202 -9.91629 -9.91542 -9.91522 -9.91493 -9.91426 -9.91403 -9.18275 -7.00845 -6.99484 -6.99444 -0.81837 -0.79804 -0.76843 -0.72927 -0.72019 -0.69168 -0.67320 -0.64459 -0.59215 -0.56377 -0.55386 -0.54384 -0.49303 -0.47487 -0.46418 -0.42734 -0.42186 -0.41313 -0.41088 -0.39027 -0.37881 -0.37378 -0.37043 -0.35970 -0.34994 -0.34224 -0.32057 -0.30840 -0.30474 -0.29739 -0.27851 -0.26967 -0.26384 -0.23970 -0.22411 -0.18554 -0.10028 -0.05369 -0.04235 -0.01505 -0.01220 0.01082 0.08641 0.09370 0.09909 0.11078 0.11292 0.11638 0.12516 0.12647 0.13218 0.14801 0.15785 0.18338 0.19445 0.20659 0.21144 0.22805 0.23167 0.23467 0.24385 0.24995 0.26875 0.27462 0.28363 0.28595 0.30415 0.30924 0.31018 0.32876 0.33354 0.33913 0.35016 0.35185 0.35923 0.36030 0.36300 0.37187 0.37339 0.37748 0.38543 0.38866 0.39463 0.40187 0.41420 0.42045 0.42488 0.44208 0.44865 0.45462 0.46414 0.47475 0.48218 0.48243 0.51652 0.53368 0.54067 0.54823 0.55334 0.56346 0.57892 0.61326 0.62851 0.63739 0.66368 0.68352 0.68958 0.69670 0.72950 0.76388 0.76734 0.80321 0.81350 0.83822 0.85196 0.90184 0.92584 0.93498 0.96260 0.96531 0.98172 0.98267 0.99773 1.03905 1.05346 1.08125 1.12081 1.14731 1.15889 1.17706 1.19381 1.24656 1.28606 1.30431 1.37757 1.38379 1.40694 1.45563 5.87434 5.90803 5.91025 8.81566 22.23418 22.41829 22.47999 22.54333 22.55995 22.56925 22.62677 22.66630 22.69816 22.70807 22.74357 22.76546 22.77520 22.78956 217.71857 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl C C C C C C C C C C C C C C H H H H H H H H H -0.060684 0.406518 0.412831 0.399987 0.400700 -0.653584 -0.650963 -0.391556 -0.407904 -0.417770 -0.417139 -0.114867 -0.232408 -0.239758 -0.240045 0.247089 0.247255 0.265680 0.246014 0.242209 0.241609 0.256767 0.230046 0.229972 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl C C C C C C C C C C C C C C -0.060684 0.406518 0.412831 0.399987 0.400700 -0.406494 -0.403708 -0.125876 -0.161890 -0.175561 -0.175531 -0.114867 0.024360 -0.009711 -0.010073 0.00000 9.53168954e-01 2.95127829e-01 3.76817115e-06 3.19739874e+02 -8.31870460e+00 1.58224851e+02 9.08721855e-04 8.70574615e-04 5.88841677e+01 -6.9026 -4.3374 0.0008 0.0018 0.0021 9.3007 62.1505 111.7866 153.9859 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 62.1497 111.7864 153.9858 168.5587 252.2128 270.3701 312.9285 318.4236 385.5275 405.7881 454.3174 470.1322 474.7417 527.3141 544.0877 600.3706 614.9434 631.7264 690.2109 745.2131 747.2701 754.2464 787.7831 809.9703 812.9069 850.5950 871.9323 897.6182 911.2345 916.3800 934.7553 965.0424 972.6701 992.0313 1013.9282 1060.3088 1109.4314 1150.7833 1172.7777 1185.8299 1196.6643 1265.8794 1272.7471 1282.9744 1290.5655 1350.1161 1395.9521 1425.4726 1430.7381 1435.0449 1446.8564 1479.2512 1549.2095 1563.4114 1578.8188 1626.4978 1637.5730 3117.6846 3120.2235 3121.4875 3125.4170 3132.2609 3143.3113 3152.6806 3162.2278 3172.1312 7.2704 4.1564 8.5378 5.4491 4.3116 6.9486 4.7692 8.0901 3.2196 4.7517 6.8085 2.6563 2.5221 3.8412 6.9237 3.5728 6.7526 7.1414 6.9041 5.7447 3.0814 1.2550 2.0940 1.4903 3.6454 1.3001 1.5304 5.6687 1.4834 5.8249 1.9853 1.3746 1.4194 1.3481 2.3276 2.3940 2.0060 1.3269 1.0839 1.4513 1.2192 1.5536 2.8796 1.6668 2.3686 1.8398 4.0403 3.0546 3.5618 8.0332 2.7753 2.9345 5.8155 7.7003 5.7114 6.7333 6.7006 1.0907 1.0866 1.0914 1.0887 1.0893 1.0952 1.0927 1.1003 1.0962 0.0165 0.0306 0.1193 0.0912 0.1616 0.2993 0.2752 0.4833 0.2819 0.4610 0.8280 0.3459 0.3349 0.6293 1.2076 0.7587 1.5045 1.6792 1.9378 1.8797 1.0138 0.4207 0.7657 0.5760 1.4193 0.5542 0.6855 2.6910 0.7257 2.8820 1.0221 0.7543 0.7912 0.7817 1.4098 1.5857 1.4547 1.0353 0.8784 1.2024 1.0287 1.4668 2.7483 1.6165 2.3244 1.9759 4.6388 3.6570 4.2958 9.7469 3.4230 3.7833 8.2235 11.0893 8.3880 10.4950 10.5867 6.2463 6.2330 6.2658 6.2657 6.2969 6.3754 6.3988 6.4829 6.4988 0.0812 0.8948 0.0765 0.3347 0.0056 1.6100 0.5731 4.3821 1.1216 0.7317 7.2114 14.3548 18.1112 1.2407 10.1129 4.6998 0.9377 0.7214 21.0654 0.0889 1.3108 76.0928 0.8021 8.4228 1.1268 0.0166 2.7839 13.3693 87.5497 45.7791 4.6851 0.0560 17.8866 0.0000 4.2952 39.5536 0.5222 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