Gaussian 09 GINC-KIMIK2020 CBGUSER 000189472 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 211.00439999999992 0 1 AuxInfo=1/0/N:9,10,12,8,7,13,11,6,1,2,5,4,3/E:(1,2)/CRV:3.3,5.3,6.3,7.3,11.2,13.1/rA:23ClClO1NN2CC3CCCC3C3C3HHHHHHHHHH/rB:;;;s4;;s6;s1s6;s6;s6;s3s4s7;s7;s2s5s12;s8;s8;s9;s9;s9;s10;s10;s10;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5692.inp" -scrdir="/scratch/" chk=000189472.chk nprocshared=4 mem=7GB #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 000189472 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 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 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 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 4 4 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 12 12 8 13 11 5 11 23 13 7 8 9 10 11 12 14 15 16 17 18 19 20 21 13 22 1.7863 1.7129 1.2168 1.3458 1.4392 1.0327 1.3263 1.5333 1.5466 1.5354 1.535 1.4791 1.3577 1.1042 1.1124 1.1003 1.0981 1.0943 1.0955 1.0951 1.1002 1.4479 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 4 7 7 7 8 8 9 6 6 11 1 1 1 6 6 14 6 6 6 16 16 17 6 6 6 19 19 20 3 3 4 7 7 13 2 2 5 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 11 23 23 13 8 9 10 9 10 10 11 12 12 6 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 4 7 7 13 22 22 5 12 12 125.56 114.8365 119.603 117.1607 107.0675 108.3378 111.4814 110.4061 109.7918 109.7177 116.7902 124.0996 119.0974 110.3124 107.5333 107.0642 111.8435 111.3151 108.5797 111.7696 111.2397 111.9113 106.5202 107.7832 107.3407 112.0378 112.3336 111.0867 108.6423 105.9296 106.4553 116.1252 128.9829 114.8888 119.4131 122.8899 117.6963 118.0014 118.1256 123.8725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 23 5 5 23 23 4 4 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 12 12 6 6 11 11 7 7 22 22 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 12 12 12 12 5 5 11 11 11 11 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 3 7 3 7 2 12 11 12 11 12 11 12 1 14 15 1 14 15 1 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 3 4 3 4 13 22 13 22 2 5 2 5 0.1308 179.8769 -178.7928 0.6215 1.4722 -179.1135 179.6537 -0.6233 58.6777 -122.6377 -60.401 118.2836 178.7748 -2.5406 177.8214 58.1871 -63.4731 -64.4447 175.921 54.2608 56.6498 -62.9845 175.3553 62.1454 -178.9258 -58.8593 -54.8043 64.1244 -175.809 -175.9429 -57.0142 63.0524 57.6489 -64.9748 175.906 176.1273 53.5036 -65.6156 -62.3648 175.0116 55.8923 -2.8394 177.8371 178.4071 -0.9164 -178.1399 1.5493 0.5163 -179.7945 -179.9814 0.2959 0.3134 -179.4093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 138 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= 5671 NPrTT= 27796 LenC2= 5179 LenP2D= 17311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.04D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00299 0.00327 0.00839 0.01247 0.01439 0.01659 0.01807 0.02002 0.02039 0.02309 0.03909 0.04705 0.04860 0.05323 0.05437 0.05497 0.05614 0.05693 0.05773 0.06880 0.13255 0.14594 0.15672 0.15970 0.15998 0.16000 0.16001 0.16006 0.16028 0.16100 0.16293 0.17634 0.17831 0.22077 0.23618 0.23880 0.24423 0.25254 0.25560 0.28198 0.28398 0.29025 0.29468 0.30573 0.32320 0.33113 0.33278 0.33685 0.33718 0.33926 0.34196 0.34231 0.34316 0.34371 0.36495 0.37888 0.39748 0.42431 0.49922 0.54402 0.58068 0.87614 RFO step: Lambda=-6.39528889D-07. 1 2 0.00080375 0.00000055 0.00000053 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 3.57858 3.42045 2.40059 2.59537 2.68708 1.93692 2.50529 2.91294 2.94338 2.94852 2.92382 2.80508 2.62525 2.08119 2.07460 2.08211 2.08550 2.08771 2.08838 2.09072 2.08269 2.71452 2.06286 2.24698 2.00144 2.03474 1.99359 1.85591 1.89483 1.95015 1.93406 1.92215 1.90644 2.07962 2.14642 2.05695 1.95463 1.82612 1.83391 1.94844 1.94786 1.94636 1.94307 1.90528 1.92378 1.89420 1.90316 1.89346 1.94144 1.95857 1.90436 1.89978 1.88034 1.87663 2.07195 2.22233 1.98889 2.10007 2.11652 2.06657 2.03156 2.07194 2.17969 -0.00361 -3.13730 -3.12018 0.01739 0.01338 -3.13223 3.13788 -0.00646 1.02895 -2.13386 -1.05284 2.06753 3.12675 -0.03606 -3.13211 1.10990 -1.08148 -1.07614 -3.11732 0.97449 1.03524 -1.00593 3.08587 1.02675 3.11756 -1.08756 -1.00533 1.08548 -3.11964 -3.12598 -1.03517 1.04289 1.07940 -1.05371 -3.13172 3.13793 1.00483 -1.07318 -1.01741 3.13267 1.05466 -0.04586 3.10017 3.11587 -0.02129 -3.10665 0.02768 0.01398 -3.13487 3.13957 0.00079 0.00503 -3.13375 0.00015 0.00016 0.00026 0.00006 -0.00013 0.00003 0.00008 0.00000 0.00013 0.00002 0.00011 0.00006 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00004 0.00004 0.00004 0.00001 -0.00007 0.00000 0.00005 0.00000 -0.00004 -0.00005 -0.00007 -0.00001 0.00003 0.00003 0.00004 -0.00003 -0.00002 0.00003 -0.00001 0.00015 -0.00007 -0.00007 -0.00002 0.00000 0.00001 -0.00001 -0.00007 -0.00003 0.00006 0.00002 0.00004 -0.00004 0.00001 -0.00005 0.00001 0.00005 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00005 0.00004 -0.00005 0.00004 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00003 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00003 0.00003 0.00005 0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00003 0.00001 0.00002 0.00002 0.00006 -0.00004 0.00006 -0.00004 0.00002 0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00003 0.00094 0.00046 -0.00011 -0.00021 0.00010 0.00024 -0.00025 0.00038 0.00012 0.00014 -0.00025 0.00026 -0.00004 0.00002 -0.00005 -0.00005 0.00000 -0.00003 -0.00002 -0.00003 -0.00047 -0.00002 0.00006 0.00034 -0.00040 -0.00029 -0.00043 -0.00002 0.00034 0.00000 0.00012 -0.00002 0.00023 0.00000 -0.00023 0.00015 -0.00012 -0.00004 -0.00017 -0.00012 0.00032 -0.00007 -0.00023 -0.00023 0.00037 0.00007 0.00010 -0.00019 0.00003 -0.00025 0.00002 0.00033 0.00008 -0.00036 0.00014 0.00021 -0.00001 -0.00029 0.00029 -0.00032 0.00009 0.00023 -0.00042 -0.00040 -0.00099 0.00094 -0.00101 0.00093 -0.00015 -0.00031 -0.00047 -0.00043 -0.00023 -0.00018 -0.00040 -0.00036 0.00101 0.00117 0.00097 0.00074 0.00090 0.00070 0.00079 0.00095 0.00075 -0.00081 -0.00054 -0.00070 -0.00028 -0.00001 -0.00017 -0.00042 -0.00015 -0.00030 -0.00011 -0.00002 0.00002 -0.00036 -0.00027 -0.00022 -0.00029 -0.00020 -0.00016 0.00144 -0.00070 0.00139 -0.00074 0.00012 0.00001 0.00017 0.00005 0.00026 0.00042 0.00037 0.00053 0.00090 -0.00007 -0.00001 0.00033 -0.00026 -0.00005 -0.00012 0.00022 -0.00010 0.00004 0.00019 0.00036 -0.00013 0.00001 -0.00009 0.00006 0.00007 0.00012 0.00014 0.00013 0.00006 0.00018 0.00002 0.00014 -0.00031 0.00017 -0.00005 -0.00015 -0.00034 -0.00009 0.00028 0.00022 0.00006 -0.00010 0.00002 0.00007 0.00012 -0.00055 -0.00031 0.00017 0.00038 0.00011 0.00000 -0.00022 -0.00005 0.00014 0.00006 0.00008 0.00000 -0.00003 -0.00010 -0.00002 0.00008 0.00008 0.00031 -0.00016 -0.00015 0.00000 0.00014 -0.00014 0.00013 -0.00013 0.00000 -0.00017 -0.00014 -0.00035 0.00015 -0.00037 0.00012 0.00002 0.00014 -0.00042 -0.00092 -0.00049 -0.00100 -0.00029 -0.00079 -0.00115 -0.00065 -0.00121 -0.00149 -0.00098 -0.00155 -0.00108 -0.00058 -0.00114 0.00060 0.00064 0.00056 0.00082 0.00085 0.00078 0.00032 0.00035 0.00028 -0.00071 -0.00066 -0.00068 -0.00080 -0.00076 -0.00077 -0.00027 -0.00023 -0.00024 -0.00003 -0.00058 0.00044 -0.00010 0.00059 0.00054 0.00009 0.00004 0.00000 -0.00012 0.00005 -0.00007 0.00092 0.00087 0.00045 0.00021 -0.00047 0.00004 0.00012 -0.00004 0.00028 0.00016 0.00033 0.00011 0.00013 -0.00003 -0.00008 0.00001 0.00002 0.00012 0.00011 0.00011 0.00003 -0.00029 0.00000 0.00020 0.00003 -0.00023 -0.00034 -0.00058 -0.00035 0.00025 0.00028 0.00034 0.00004 0.00013 0.00002 -0.00016 0.00027 -0.00067 -0.00036 0.00001 0.00026 0.00043 -0.00008 -0.00045 -0.00028 0.00052 0.00013 0.00018 -0.00018 0.00000 -0.00035 0.00000 0.00040 0.00016 -0.00005 -0.00001 0.00007 -0.00001 -0.00014 0.00015 -0.00019 -0.00004 0.00023 -0.00059 -0.00055 -0.00134 0.00109 -0.00138 0.00105 -0.00013 -0.00017 -0.00089 -0.00135 -0.00072 -0.00118 -0.00069 -0.00115 -0.00014 0.00052 -0.00025 -0.00075 -0.00009 -0.00086 -0.00029 0.00037 -0.00040 -0.00021 0.00010 -0.00013 0.00054 0.00084 0.00061 -0.00009 0.00021 -0.00002 -0.00082 -0.00069 -0.00065 -0.00115 -0.00102 -0.00099 -0.00056 -0.00043 -0.00040 0.00140 -0.00128 0.00184 -0.00085 0.00071 0.00055 0.00026 0.00010 0.00026 0.00030 0.00042 0.00046 3.57950 3.42133 2.40104 2.59558 2.68661 1.93696 2.50541 2.91291 2.94366 2.94868 2.92415 2.80519 2.62538 2.08116 2.07453 2.08211 2.08552 2.08783 2.08849 2.09084 2.08272 2.71423 2.06286 2.24718 2.00147 2.03451 1.99325 1.85534 1.89448 1.95040 1.93434 1.92249 1.90648 2.07976 2.14644 2.05680 1.95489 1.82545 1.83356 1.94844 1.94812 1.94679 1.94299 1.90483 1.92350 1.89471 1.90329 1.89363 1.94126 1.95857 1.90401 1.89978 1.88075 1.87679 2.07190 2.22232 1.98896 2.10006 2.11638 2.06673 2.03136 2.07190 2.17992 -0.00420 -3.13785 -3.12152 0.01848 0.01200 -3.13118 3.13775 -0.00663 1.02806 -2.13521 -1.05356 2.06635 3.12606 -0.03721 -3.13226 1.11042 -1.08173 -1.07689 -3.11740 0.97363 1.03495 -1.00556 3.08548 1.02654 3.11765 -1.08769 -1.00479 1.08632 -3.11903 -3.12608 -1.03497 1.04287 1.07858 -1.05440 -3.13237 3.13678 1.00380 -1.07417 -1.01797 3.13224 1.05426 -0.04445 3.09889 3.11771 -0.02213 -3.10594 0.02823 0.01424 -3.13477 3.13983 0.00108 0.00545 -3.13330 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000260 0.000050 0.002889 0.000804 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.853568e-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 1 2 3 4 4 4 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 12 12 8 13 11 5 11 23 13 7 8 9 10 11 12 14 15 16 17 18 19 20 21 13 22 1.8937 1.81 1.2703 1.3734 1.4219 1.025 1.3257 1.5415 1.5576 1.5603 1.5472 1.4844 1.3892 1.1013 1.0978 1.1018 1.1036 1.1048 1.1051 1.1064 1.1021 1.4365 1.0916 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 5 11 4 7 7 7 8 8 9 6 6 11 1 1 1 6 6 14 6 6 6 16 16 17 6 6 6 19 19 20 3 3 4 7 7 13 2 2 5 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 11 23 23 13 8 9 10 9 10 10 11 12 12 6 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 4 7 7 13 22 22 5 12 12 128.7427 114.674 116.5819 114.2242 106.3359 108.5657 111.7352 110.8133 110.1311 109.2309 119.1537 122.9809 117.8548 111.9919 104.6288 105.0754 111.6371 111.6043 111.5184 111.3297 109.1648 110.2247 108.5295 109.043 108.487 111.2365 112.2179 109.1116 108.8491 107.7358 107.523 118.714 127.3303 113.9552 120.3249 121.2679 118.4059 116.3995 118.7134 124.8869 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 11 23 5 5 23 23 4 4 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 12 12 6 6 11 11 7 7 22 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 12 12 12 5 5 11 11 11 11 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 3 7 3 7 2 12 11 12 11 12 11 12 1 14 15 1 14 15 1 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 3 4 3 4 13 22 13 22 2 5 2 -0.2068 -179.7541 -178.7733 0.9962 0.7667 -179.4638 179.7873 -0.3703 58.9546 -122.2613 -60.3231 118.461 179.1497 -2.0662 -179.4569 63.5924 -61.9645 -61.6583 -178.609 55.8341 59.3151 -57.6357 176.8074 58.8283 178.6227 -62.3127 -57.6013 62.1932 -178.7423 -179.1056 -59.3111 59.7535 61.8448 -60.3733 -179.4344 179.7904 57.5723 -61.4888 -58.2932 179.4887 60.4276 -2.6275 177.6268 178.5261 -1.2196 -177.998 1.5862 0.801 -179.6148 179.8841 0.0451 0.2881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.00439999999992 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2.470657 2.437071 2.898303 1.541464 0.000000 1.893702 6.300676 3.033909 4.346804 5.119115 1.557571 2.480475 0.000000 3.276825 6.287640 3.137948 4.375954 5.128027 1.560289 2.518364 2.566630 0.000000 3.228892 5.385305 4.541938 4.987727 5.221008 1.547218 2.556636 2.545337 2.533511 0.000000 4.823279 4.619049 1.270340 1.421943 2.520422 2.609378 1.484386 3.036537 3.097536 3.940001 0.000000 5.258902 2.799619 3.666287 2.711883 2.449379 2.576328 1.389221 3.596698 3.605238 2.883882 2.461774 0.000000 6.543733 1.810026 4.070761 2.266717 1.325742 3.890733 2.451221 4.764160 4.766259 4.319167 2.809039 1.436460 0.000000 2.419185 6.050075 3.607566 4.506408 5.099056 2.214486 2.763296 1.101320 3.535679 2.792311 3.403133 3.573267 4.663675 0.000000 2.423382 6.665164 2.307710 4.046334 5.053724 2.211437 2.747428 1.097832 2.797886 3.512066 2.722947 4.029092 4.985879 1.817996 0.000000 3.639447 6.629173 2.429024 4.052723 5.036612 2.213389 2.765429 2.809715 1.101804 3.505721 2.770105 4.017922 4.964102 3.836130 2.591799 0.000000 2.811826 7.234807 3.992492 5.436242 6.199810 2.187010 3.477344 2.814447 1.103601 2.753538 4.107152 4.525528 5.775911 3.817190 3.141559 1.790182 0.000000 4.271545 5.980459 3.719332 4.501748 5.060250 2.201553 2.778791 3.527114 1.104771 2.773910 3.449046 3.544310 4.617114 4.385097 3.814247 1.796889 1.792111 0.000000 4.227049 5.045487 4.988752 5.131200 5.186460 2.203151 2.839269 3.518620 2.773979 1.105124 4.251539 2.832229 4.182155 3.816600 4.378777 3.798963 3.092354 2.555500 0.000000 3.581558 5.077170 4.972430 5.146492 5.211382 2.216411 2.842995 2.799907 3.519227 1.106364 4.251226 2.849374 4.207542 2.592898 3.831324 4.388618 3.777704 3.802751 1.798714 0.000000 2.743505 6.472530 5.155860 5.932420 6.273913 2.173738 3.501667 2.782625 2.757994 1.102113 4.765496 3.978125 5.414421 3.131578 3.775869 3.768544 2.517503 3.113217 1.782697 1.781278 0.000000 5.336503 2.894148 4.610020 3.800635 3.399830 2.818178 2.166983 3.915213 3.909534 2.500371 3.472921 1.091619 2.178752 3.799722 4.582945 4.563155 4.666415 3.756158 2.267453 2.288485 3.579990 0.000000 6.809818 4.704839 2.498767 1.024973 2.027837 4.686699 3.366577 5.010836 5.043734 5.921012 2.092090 3.736714 3.175134 5.205417 4.516294 4.528213 6.081564 5.207771 6.095016 6.109575 6.817216 4.824822 0.000000 1.1508241 0.3138566 0.2693043 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= 159 159 159 159 159 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 5671 NPrTT= 27796 LenC2= 5157 LenP2D= 17192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.13D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 157 158 158 158 158 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1414.57297573262 -1413.93503554033 0.637940192286 -1414.53760042381 -0.602564883479 -1414.83458993672 -0.296989512904 -1414.84106744317 -0.006477506456 -1414.85519595242 -0.014128509247 -1414.85565340027 -0.000457447850 -1414.85662982086 -0.000976420595 -1414.85675792473 -0.000128103865 -1414.85679703728 -0.000039112553 -1414.85680783548 -0.000010798200 -1414.85691710408 -0.000109268594 -1414.85691722707 -0.000000122996 -1414.85691714702 0.000000080047 -1414.85691729973 -0.000000152705 -1414.85691733524 -0.000000035511 -1414.85691733582 -0.000000000576 -1414.85691733597 -0.000000000156 -1414.85691733600 -0.000000000024 -1414.85691733598 0.000000000022 -1414.85691734 20 1.410629878316e+03 -5.333295872184e+03 1.510926191811e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.63028835e-01 5.14878556e-01 1.82997322e-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 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.039307900 0.007210181 -0.002898151 -0.035285460 0.029306685 -0.001889891 0.055133636 -0.054215544 0.001441355 0.008680305 0.006873659 0.001907681 -0.021695411 0.008037748 -0.001648363 -0.006245709 0.002724752 -0.002646682 0.020671410 -0.014783377 0.001589089 -0.026278328 -0.019090955 -0.007665299 0.006330720 -0.009539666 0.008632464 0.004044882 0.005559537 0.002616835 -0.053335763 0.030341533 -0.003301331 -0.024468433 0.010668837 -0.002062451 0.034983296 -0.024658812 0.002220263 -0.000162747 0.001900167 0.001779451 -0.000457868 0.008730083 0.001602687 -0.001428040 -0.001477992 -0.000917054 0.003623198 0.003240029 -0.001480567 -0.004940341 0.003868684 0.004177898 -0.004942786 0.001232260 0.004715025 -0.003401409 0.002854488 -0.006376103 0.001946991 -0.002785016 -0.000180946 0.001332885 -0.001623171 -0.000121083 0.006587071 0.005625890 0.000505176 0.055133636 0.016653704 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1414.87314678393 -1414.87316949494 -0.000022711003 -1414.87316881026 0.000000684680 -1414.87316978780 -0.000000977544 -1414.87316980483 -0.000000017033 -1414.87316983312 -0.000000028283 -1414.87316983735 -0.000000004232 -1414.87316983742 -0.000000000068 -1414.87316983743 -0.000000000017 -1414.87316983745 -0.000000000014 -1414.87316984 10 1.409926532576e+03 -5.296540142618e+03 1.492917918838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.731926 -100.688521 -18.763017 -14.107461 -14.087974 -10.037168 -10.025514 -9.972495 -9.966387 -9.957869 -9.957259 -9.903829 -9.894255 -9.210801 -9.167257 -7.037021 -7.022725 -7.022104 -6.992862 -6.979623 -6.979115 -1.006209 -0.958783 -0.840027 -0.805117 -0.770247 -0.765850 -0.723064 -0.652062 -0.628985 -0.624846 -0.612501 -0.550652 -0.507865 -0.498981 -0.464450 -0.444095 -0.427271 -0.425016 -0.415042 -0.408991 -0.376928 -0.373231 -0.358373 -0.354452 -0.345957 -0.330065 -0.325418 -0.317795 -0.314765 -0.297176 -0.293242 -0.288607 -0.256568 -0.252730 -0.232074 -0.230358 -0.125130 -0.070504 -0.045542 -0.024182 0.036019 0.050699 0.073204 0.075969 0.098111 0.107866 0.116343 0.119499 0.131431 0.139139 0.152701 0.161438 0.166449 0.170657 0.173710 0.181411 0.212397 0.216088 0.220829 0.233488 0.243138 0.253635 0.264164 0.279823 0.281585 0.295687 0.308737 0.315210 0.318373 0.349367 0.371118 0.375492 0.387166 0.392363 0.395286 0.404163 0.410175 0.426373 0.449104 0.456484 0.473339 0.495722 0.511735 0.514845 0.522384 0.541939 0.575369 0.596221 0.607768 0.617169 0.631036 0.650156 0.667083 0.677691 0.708323 0.731458 0.748244 0.773619 0.789926 0.811940 0.816039 0.829677 0.877231 0.883292 0.949674 0.964195 0.969274 1.003061 1.018602 1.032615 1.057794 1.100799 1.114883 1.147058 1.154629 1.166602 1.200720 1.224185 1.248151 1.299740 1.329965 1.377405 1.448979 1.712811 5.849277 5.871344 5.884643 5.912753 5.916666 5.935477 8.688490 8.800350 22.292001 22.476115 22.543010 22.563186 22.604718 22.623787 22.668045 22.700281 31.384409 31.467550 41.552819 217.565698 217.703383 137.016845 137.017107 29.117260 22.044996 22.046940 15.956016 15.955152 15.954621 15.953307 15.957306 15.959705 15.955819 15.956120 21.398263 21.398264 20.478590 20.497870 20.498329 20.479882 20.496988 20.497732 2.074450 2.502181 2.267521 1.656506 2.350720 2.559396 2.080339 1.510201 1.444725 1.705936 2.046697 1.646217 1.627347 1.544713 1.329667 1.271165 1.322966 1.186510 1.896353 1.469745 1.514146 2.001676 1.574886 1.280142 1.109078 1.510367 1.404690 1.539128 1.496124 2.403102 2.060221 1.877389 2.298542 2.298285 2.118728 2.346294 1.843105 2.015192 2.900182 2.538303 2.166320 1.566791 1.335945 1.628553 1.577863 1.206173 1.222797 1.693570 1.635181 1.334687 1.300793 1.296960 1.370859 1.377042 1.508799 1.119335 1.502899 1.331333 1.434835 1.480339 1.462867 2.206240 1.480998 1.401530 1.631604 1.648636 1.581125 1.918662 1.696420 1.616521 2.108258 1.796303 2.272251 2.503137 2.256707 1.957752 1.963202 2.358701 1.713547 2.019144 2.832663 2.324803 2.775708 1.955865 2.162314 2.829823 2.567856 2.440218 2.743679 2.027791 2.344028 2.791720 2.681564 3.074338 2.984283 3.027943 2.877369 2.673833 2.682690 2.806356 2.649868 2.888857 2.757793 2.747858 3.086612 3.079781 3.160084 3.041456 3.084967 3.155116 2.752314 2.859635 3.148440 2.835893 2.692776 2.778819 2.906264 2.677860 2.715508 3.473141 3.464780 3.497106 3.488648 5.242221 16.516468 16.516684 16.577210 16.519659 16.551861 16.540608 34.775600 34.867121 57.411423 57.411270 57.392874 57.395462 57.398151 57.396923 57.395834 57.389661 80.093325 80.045472 105.842173 561.748095 561.943649 1.409926532576D+03 PT1100.900S 2017-10-24T12:55:46.000+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 Cl Cl O N N C C C C C C C C H H H H H H H H H H -0.020256 0.051824 -0.239586 -0.450189 0.101951 0.206287 0.295849 -0.702488 -0.727255 -0.760993 0.158878 -0.258463 -0.325071 0.269569 0.329569 0.268046 0.238788 0.220804 0.219740 0.222139 0.258000 0.283869 0.358988 0.00000 -10.03717 -10.02551 -9.97249 -9.96639 -9.95787 -9.95726 -9.90383 -9.89425 -9.21080 -9.16726 -7.03702 -7.02272 -7.02210 -6.99286 -6.97962 -6.97912 -1.00621 -0.95878 -0.84003 -0.80512 -0.77025 -0.76585 -0.72306 -0.65206 -0.62898 -0.62485 -0.61250 -0.55065 -0.50787 -0.49898 -0.46445 -0.44409 -0.42727 -0.42502 -0.41504 -0.40899 -0.37693 -0.37323 -0.35837 -0.35445 -0.34596 -0.33006 -0.32542 -0.31779 -0.31477 -0.29718 -0.29324 -0.28861 -0.25657 -0.25273 -0.23207 -0.23036 -0.12513 -0.07050 -0.04554 -0.02418 0.03602 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0.34082 0.02192 -0.37782 -0.21630 -0.14079 0.18256 0.16705 0.08416 -0.28549 -0.07708 -0.17652 -0.04964 0.49960 0.13327 -0.16277 -0.13140 -0.03826 -0.16277 0.35642 -0.41566 -0.38249 0.05962 -0.08117 -0.34837 0.32927 -0.45240 -0.13161 -0.27846 0.42732 0.03929 1.18981 0.59724 -2.54948 0.67171 -0.56170 0.12456 0.13440 0.03426 -0.19414 0.06292 -0.29506 0.67980 -0.29973 0.04661 0.16903 -0.21259 -0.07175 -0.00276 -0.06471 -0.14422 0.07302 -0.13594 -0.56347 0.10473 -0.37789 0.30956 -0.23533 -0.00004 0.00501 0.02130 -0.00542 -0.00546 -0.00366 -0.03236 -0.08384 -0.03200 -0.02347 0.05025 -0.02369 -0.01074 0.00467 -0.03464 0.00381 -0.01083 -0.02502 -0.00913 -0.00710 -0.01802 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 15 H 1S 2S 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|15 H 1S|2S|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 0.74383 1.22404 0.97401 1.01209 1.08129 0.92852 1.78284 1.80208 1.80257 0.22928 0.22788 0.22779 0.66539 0.90909 0.91558 0.59283 0.96752 0.98666 0.74385 1.22399 0.97495 1.00977 1.09761 0.91149 1.79163 1.79301 1.80247 0.22798 0.22787 0.22767 0.78404 0.80133 0.91608 0.73258 0.76021 0.96651 1.13252 0.85917 0.97089 0.87193 1.18258 1.13814 1.05585 0.37304 0.30118 0.39142 1.15929 0.83098 0.83950 0.75182 0.94390 0.98337 1.13477 0.14344 0.21968 0.43764 1.15995 0.83009 0.90691 0.76617 1.05651 0.92233 0.87544 0.16820 -0.04463 0.25674 1.17439 0.81392 0.72691 0.52004 0.82314 0.88014 0.86248 0.06020 -0.04314 -0.00161 1.17447 0.81386 0.75930 0.43546 0.92273 0.89142 0.74037 -0.15380 -0.11859 0.23309 1.17448 0.81401 0.72863 0.82283 0.67980 0.97744 0.91968 0.07907 0.27334 0.17882 1.17424 0.81428 0.72224 0.72066 0.92181 0.93746 0.85012 0.20383 0.21878 0.13782 1.17423 0.81426 0.72194 0.72338 0.94099 0.85373 0.91918 0.26147 0.12348 0.20500 1.17449 0.81396 0.78524 0.24042 0.81979 0.91415 0.76823 0.03522 0.12745 0.16966 1.17438 0.81395 0.75395 0.56253 0.89037 0.97262 0.75473 -0.12908 0.21498 0.21509 1.17434 0.81412 0.74593 0.65474 0.85830 0.84375 0.85435 0.11132 -0.00527 0.23864 0.51136 0.22375 0.50586 0.16380 0.50730 0.22546 0.50712 0.25535 0.51033 0.27774 0.51087 0.27172 0.51073 0.27556 0.50686 0.23706 0.50996 0.20220 0.48381 0.15391 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 O N N C C C C C C C C H H H H H H H H H H -0.073279 0.006968 -0.276717 -0.444389 0.102287 0.183514 0.301689 -0.648095 -0.701241 -0.737653 0.151401 -0.223522 -0.290218 0.264887 0.330337 0.267245 0.237530 0.211937 0.217411 0.213707 0.256078 0.287843 0.362279 0.00000 -5.70184067e-01 5.89475460e-01 1.95766081e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4493 1.4983 0.4976 2.1431 -108.9377 -90.3774 -89.7270 5.9203 2.4221 1.1808 -12.5903 5.9699 6.6204 5.9203 2.4221 1.1808 -37.7051 -44.7543 16.0785 -28.3916 -26.1248 21.6136 -8.1377 -17.4538 4.5368 1.1111 -3894.4034 -975.2983 -342.7256 76.0845 98.3549 138.1591 7.1421 44.6912 2.5255 -728.5673 -671.6351 -220.6607 8.1831 18.8254 27.1722 0 -1414.8731698 4.982E-9 9.056E-5 -9.3606081,4.4385019,4.9221062,4.4015679,1.8007772,0.877863 C01 [X(C8H10Cl2N2O1)] -0.5701841 0.5894755 0.1957661 @ 0.000154027 0.000008814 -0.000049083 -0.000122525 0.000103813 -0.000009254 0.000158439 -0.000207066 0.000104875 0.000169289 0.000076404 0.000079364 -0.000113629 -0.000061722 -0.000006530 0.000031639 0.000055821 0.000077086 0.000050191 0.000013467 0.000058468 -0.000195551 -0.000138071 -0.000062264 0.000023241 -0.000100997 0.000059522 0.000038488 0.000149202 0.000042677 -0.000265854 0.000098586 -0.000297805 -0.000114515 -0.000035489 0.000010857 0.000234491 -0.000018817 0.000036827 0.000036072 0.000030677 0.000006084 0.000027080 0.000014986 -0.000000850 -0.000034701 -0.000003108 -0.000013517 0.000000602 0.000054151 -0.000034712 -0.000037998 0.000023252 0.000016142 -0.000060602 -0.000010248 0.000021235 -0.000017309 0.000017700 -0.000030020 0.000014636 -0.000036895 -0.000006928 0.000009579 -0.000001725 -0.000006126 0.000014911 -0.000032735 0.000003953 211.00439999999992 AuxInfo=1/0/N:9,10,12,8,7,13,11,6,1,2,5,4,3/E:(1,2)/CRV:3.3,5.3,6.3,7.3,11.2,13.1/rA:23ClClO1NN2CC3CCCC3C3C3HHHHHHHHHH/rB:;;;s4;;s6;s1s6;s6;s6;s3s4s7;s7;s2s5s12;s8;s8;s9;s9;s9;s10;s10;s10;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000189472 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H10Cl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.00439999999992 0 1 AuxInfo=1/0/N:9,10,12,8,7,13,11,6,1,2,5,4,3/E:(1,2)/CRV:3.3,5.3,6.3,7.3,11.2,13.1/rA:23ClClO1NN2CC3CCCC3C3C3HHHHHHHHHH/rB:;;;s4;;s6;s1s6;s6;s6;s3s4s7;s7;s2s5s12;s8;s8;s9;s9;s9;s10;s10;s10;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7037.inp" -scrdir="/scratch/" chk=000189472-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 000189472 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 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 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 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 1 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 (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| 0.000294 0.000107 0.015079 0.003812 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.848963e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 978.8225747962 166 376 166 57 57 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 0 211.00439999999992 AuxInfo=1/0/N:9,10,12,8,7,13,11,6,1,2,5,4,3/E:(1,2)/CRV:3.3,5.3,6.3,7.3,11.2,13.1/rA:23ClClO1NN2CC3CCCC3C3C3HHHHHHHHHH/rB:;;;s4;;s6;s1s6;s6;s6;s3s4s7;s7;s2s5s12;s8;s8;s9;s9;s9;s10;s10;s10;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.982756 0.000000 4.590193 5.879671 0.000000 6.190003 3.939070 2.317620 0.000000 6.982032 2.677249 3.624568 1.373408 0.000000 2.867267 5.370649 3.024864 3.861021 4.439293 0.000000 4.213957 4.099999 2.470656 2.437071 2.898303 1.541464 0.000000 1.893702 6.300676 3.033910 4.346804 5.119115 1.557571 2.480475 0.000000 3.276825 6.287640 3.137947 4.375954 5.128027 1.560289 2.518364 2.566630 0.000000 3.228892 5.385305 4.541938 4.987727 5.221008 1.547218 2.556637 2.545337 2.533511 0.000000 4.823279 4.619049 1.270339 1.421943 2.520422 2.609378 1.484386 3.036538 3.097535 3.940001 0.000000 5.258902 2.799619 3.666287 2.711883 2.449378 2.576329 1.389222 3.596698 3.605238 2.883883 2.461775 0.000000 6.543732 1.810026 4.070760 2.266716 1.325741 3.890733 2.451221 4.764160 4.766258 4.319167 2.809039 1.436459 0.000000 2.419186 6.050075 3.607565 4.506408 5.099056 2.214485 2.763296 1.101319 3.535679 2.792311 3.403133 3.573267 4.663675 0.000000 2.423382 6.665164 2.307709 4.046334 5.053724 2.211437 2.747428 1.097833 2.797885 3.512067 2.722947 4.029093 4.985879 1.817996 0.000000 3.639448 6.629172 2.429025 4.052723 5.036612 2.213390 2.765430 2.809716 1.101804 3.505721 2.770105 4.017923 4.964102 3.836131 2.591799 0.000000 2.811826 7.234806 3.992492 5.436243 6.199809 2.187009 3.477344 2.814447 1.103601 2.753537 4.107151 4.525529 5.775910 3.817190 3.141559 1.790182 0.000000 4.271545 5.980458 3.719332 4.501748 5.060249 2.201553 2.778791 3.527113 1.104770 2.773909 3.449045 3.544311 4.617113 4.385097 3.814246 1.796888 1.792111 0.000000 4.227049 5.045486 4.988751 5.131199 5.186459 2.203150 2.839269 3.518619 2.773979 1.105123 4.251538 2.832230 4.182154 3.816600 4.378777 3.798963 3.092354 2.555499 0.000000 3.581558 5.077170 4.972430 5.146492 5.211382 2.216411 2.842996 2.799907 3.519227 1.106364 4.251227 2.849374 4.207542 2.592898 3.831324 4.388619 3.777704 3.802751 1.798714 0.000000 2.743505 6.472529 5.155860 5.932420 6.273913 2.173738 3.501667 2.782625 2.757994 1.102112 4.765496 3.978125 5.414420 3.131578 3.775870 3.768545 2.517503 3.113217 1.782697 1.781278 0.000000 5.336503 2.894148 4.610020 3.800635 3.399830 2.818178 2.166983 3.915213 3.909534 2.500371 3.472921 1.091619 2.178752 3.799722 4.582946 4.563155 4.666414 3.756157 2.267452 2.288485 3.579989 0.000000 6.809818 4.704839 2.498767 1.024973 2.027838 4.686699 3.366577 5.010837 5.043734 5.921012 2.092090 3.736713 3.175133 5.205417 4.516294 4.528213 6.081564 5.207770 6.095016 6.109576 6.817216 4.824822 0.000000 C8H10Cl2N2O 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 0 211.00439999999992 AuxInfo=1/0/N:9,10,12,8,7,13,11,6,1,2,5,4,3/E:(1,2)/CRV:3.3,5.3,6.3,7.3,11.2,13.1/rA:23ClClO1NN2CC3CCCC3C3C3HHHHHHHHHH/rB:;;;s4;;s6;s1s6;s6;s6;s3s4s7;s7;s2s5s12;s8;s8;s9;s9;s9;s10;s10;s10;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.1508243 0.3138566 0.2693043 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= 5671 NPrTT= 27796 LenC2= 5157 LenP2D= 17192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.13D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 158 158 158 158 158 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1414.59285342592 -1413.85191380564 0.740939620280 -1414.53810309378 -0.686189288149 -1414.84259334331 -0.304490249521 -1414.84930246123 -0.006709117929 -1414.87082121883 -0.021518757591 -1414.87137007139 -0.000548852563 -1414.87281097839 -0.001440906998 -1414.87298977571 -0.000178797320 -1414.87302345534 -0.000033679635 -1414.87303237064 -0.000008915302 -1414.87317276959 -0.000140398944 -1414.87317282631 -0.000000056719 -1414.87317285255 -0.000000026243 -1414.87317299913 -0.000000146578 -1414.87317308285 -0.000000083721 -1414.87317308368 -0.000000000827 -1414.87317308388 -0.000000000206 -1414.87317308394 -0.000000000056 -1414.87317308392 0.000000000015 -1414.87317308 20 1.409926567638e+03 -5.296540343898e+03 1.492918028380e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 939524096 MDV= 843349978 LenX= 843349978 LenY= 843321981 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= 13861 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= 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406217. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.63D-15 1.39D-09 XBig12= 3.78D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.63D-15 1.39D-09 XBig12= 2.19D+02 3.34D+00. 69 vectors produced by pass 2 Test12= 8.63D-15 1.39D-09 XBig12= 9.40D-01 1.59D-01. 69 vectors produced by pass 3 Test12= 8.63D-15 1.39D-09 XBig12= 1.04D-03 5.50D-03. 50 vectors produced by pass 4 Test12= 8.63D-15 1.39D-09 XBig12= 2.43D-07 5.48D-05. 8 vectors produced by pass 5 Test12= 8.63D-15 1.39D-09 XBig12= 2.13D-11 6.30D-07. 2 vectors produced by pass 6 Test12= 8.63D-15 1.39D-09 XBig12= 3.26D-15 7.84D-09. InvSVY: IOpt=1 It= 1 EMax= 7.23D-15 Solved reduced A of dimension 336 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.461 -10.697 121.097 -6.172 -1.126 73.598 333.390 -41.489 252.794 -16.822 -2.893 113.413 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1039.800S 2017-10-24T13:01:20.000+02:00 -100.73192 -100.68852 -18.76301 -14.10746 -14.08798 -10.03717 -10.02551 -9.97250 -9.96639 -9.95786 -9.95726 -9.90383 -9.89426 -9.21079 -9.16726 -7.03701 -7.02272 -7.02210 -6.99286 -6.97962 -6.97911 -1.00621 -0.95878 -0.84003 -0.80512 -0.77025 -0.76585 -0.72306 -0.65206 -0.62899 -0.62485 -0.61250 -0.55066 -0.50786 -0.49898 -0.46445 -0.44410 -0.42727 -0.42501 -0.41504 -0.40899 -0.37693 -0.37323 -0.35837 -0.35445 -0.34596 -0.33007 -0.32542 -0.31780 -0.31477 -0.29718 -0.29324 -0.28861 -0.25657 -0.25273 -0.23207 -0.23036 -0.12513 -0.07051 -0.04554 -0.02418 0.03602 0.05070 0.07321 0.07598 0.09811 0.10787 0.11634 0.11950 0.13143 0.13914 0.15270 0.16143 0.16645 0.17066 0.17372 0.18142 0.21240 0.21609 0.22083 0.23351 0.24312 0.25365 0.26417 0.27984 0.28158 0.29569 0.30874 0.31523 0.31837 0.34937 0.37110 0.37549 0.38717 0.39236 0.39529 0.40416 0.41015 0.42637 0.44911 0.45648 0.47334 0.49578 0.51175 0.51486 0.52239 0.54194 0.57535 0.59620 0.60777 0.61718 0.63103 0.65014 0.66707 0.67769 0.70830 0.73142 0.74824 0.77362 0.78992 0.81194 0.81603 0.82967 0.87723 0.88326 0.94967 0.96420 0.96928 1.00306 1.01861 1.03262 1.05779 1.10079 1.11488 1.14705 1.15463 1.16660 1.20072 1.22419 1.24816 1.29974 1.32996 1.37741 1.44898 1.71283 5.84926 5.87128 5.88465 5.91275 5.91665 5.93548 8.68848 8.80034 22.29200 22.47612 22.54301 22.56319 22.60472 22.62378 22.66804 22.70028 31.38441 31.46754 41.55282 217.56570 217.70339 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 O N N C C C C C C C C H H H H H H H H H H -0.073308 0.006939 -0.276758 -0.444408 0.102276 0.183648 0.301471 -0.648082 -0.701251 -0.737594 0.151467 -0.223457 -0.290150 0.264897 0.330325 0.267237 0.237528 0.211932 0.217405 0.213697 0.256053 0.287846 0.362286 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl O N N C C C C C C C C -0.073308 0.006939 -0.276758 -0.082122 0.102276 0.183648 0.301471 -0.052861 0.015447 -0.050439 0.151467 0.064389 -0.290150 0.00000 6.17659101e-01 -5.43900064e-01 1.83604226e-01 1.75460833e+02 -1.06965029e+01 1.21096745e+02 -6.17213797e+00 -1.12559198e+00 7.35980154e+01 -8.1028 -2.0069 -0.0815 -0.0031 -0.0027 -0.0020 45.2554 86.0009 87.3786 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 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1.7746 1.3754 2.2409 1.2084 1.3750 1.4369 1.0841 1.0571 1.0510 1.0610 1.1743 3.3479 5.4526 5.8257 1.0376 1.0354 1.0580 1.0996 1.0997 1.0973 1.1006 1.1098 1.0922 1.0791 0.0086 0.0244 0.0256 0.0555 0.0712 0.1183 0.1884 0.0406 0.1340 0.2512 0.0646 0.2720 0.2645 0.4907 0.3032 0.3011 0.4250 0.7225 1.0578 1.4202 1.9504 1.5055 1.9413 0.7108 0.7803 1.5740 1.6830 0.7302 0.7019 0.7563 1.1043 0.8286 1.6523 1.0290 2.6873 2.1828 2.8898 2.2988 3.7156 1.6563 1.3666 2.3480 1.3501 1.5843 1.6671 1.3350 1.3385 1.3501 1.3903 1.5567 4.4485 7.7916 9.0095 5.4372 5.4686 5.8086 6.1228 6.1911 6.2236 6.2807 6.4914 6.5374 7.8805 0.5430 0.6595 1.4861 5.4614 0.7061 1.9632 2.4283 0.7434 1.4455 8.2285 0.0987 0.2581 1.1535 1.2920 2.6838 0.8346 6.7279 16.9858 11.0381 0.9341 41.4207 25.5244 4.9920 17.4066 91.3299 4.5836 106.1081 4.4807 6.1821 3.3733 10.4743 14.3689 39.7495 8.0813 32.9053 18.4011 8.9954 2.8442 36.2458 17.3303 5.3113 14.9577 39.7648 7.2855 24.4322 6.4739 7.3703 12.2229 16.0638 28.6094 2.1908 191.6201 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