Gaussian 09 GINC-KIMIK2025 CBGUSER 000194530 EM64L-G09RevD.01 20-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 221.56349999999992 0 1 AuxInfo=1/0/N:10,14,11,13,12,15,1,6,8,9,3,4,5,7,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2,12.2,13.2,14.2/rA:21ClON2N2N2NN2NNC3C3C3C3C3C3HHHHHH/rB:;;;;;s2;;;s3;s4s6s10;s2s5s10;s4s8;s1s3s13;s5s7s9;s6;s6;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28161.inp" -scrdir="/scratch/" chk=000194530.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 000194530 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 14 14 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 2 2 2 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 5 6 6 6 7 8 8 8 9 9 9 10 10 13 14 7 12 10 14 11 13 12 15 11 16 17 15 13 18 19 15 20 21 11 12 14 1.7143 1.387 1.4082 1.3673 1.3221 1.3899 1.3653 1.3436 1.4304 1.3637 1.0102 1.0178 1.361 1.3684 1.0074 1.0103 1.3974 1.014 1.0149 1.4468 1.442 1.46 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 11 12 11 11 16 2 13 13 18 15 15 20 3 3 11 4 4 6 2 2 5 4 4 8 1 1 3 5 5 7 2 3 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 12 14 13 15 16 17 17 15 18 19 19 20 21 21 11 12 12 6 10 10 5 10 10 8 14 14 3 13 13 7 9 9 107.1677 119.0474 118.1432 104.3048 120.3487 121.5859 118.0653 106.568 121.6886 120.269 118.0195 114.9978 115.1313 113.2352 120.4678 116.6109 122.9212 115.4048 120.377 124.2181 110.9983 119.1911 129.8106 117.6388 119.6895 122.6713 119.1055 118.62 122.2745 110.9491 122.351 126.5027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 7 7 14 14 10 10 13 13 11 11 15 15 12 12 16 16 17 17 2 2 18 18 19 19 20 20 21 21 3 3 12 12 3 3 11 11 4 4 8 8 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 7 12 12 10 10 14 14 11 11 13 13 12 12 15 15 11 11 11 11 15 15 13 13 13 13 15 15 15 15 11 11 11 11 12 12 12 12 14 14 14 14 15 5 10 11 12 1 13 6 10 8 14 2 10 7 9 4 10 4 10 5 9 4 14 4 14 5 7 5 7 4 6 4 6 2 5 2 5 1 3 1 3 -0.6358 -0.056 179.8711 0.1251 -179.7503 -179.9136 0.0746 -179.852 0.2619 179.7087 -0.0671 0.6825 -179.2347 -1.1078 174.0964 -0.2347 179.6464 179.8495 -0.2694 1.0882 -173.8711 178.9907 -1.2406 0.7638 -179.4675 25.0919 -160.4823 159.4802 -26.094 -0.3014 179.8231 179.5659 -0.3096 6.0693 -174.0193 -173.8028 6.1086 179.8799 -0.1083 0.1158 -179.8725 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|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 105 126 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 21 21 21 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= 29252 LenC2= 4994 LenP2D= 16862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.01D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00649 0.01090 0.01529 0.01560 0.01670 0.01697 0.01768 0.01783 0.01820 0.01881 0.01949 0.01999 0.02109 0.02110 0.02172 0.02297 0.02916 0.06444 0.15091 0.15765 0.15997 0.16002 0.16015 0.16086 0.18267 0.24812 0.24950 0.25000 0.25000 0.25002 0.25027 0.25274 0.25578 0.27391 0.32778 0.34499 0.36591 0.37960 0.39284 0.40980 0.43346 0.44210 0.45215 0.45515 0.45900 0.45967 0.46262 0.46711 0.48202 0.49733 0.51212 0.51412 0.51876 0.52266 0.57251 0.59927 0.66529 RFO step: Lambda=-1.07295603D-06. 1 2 3 0.00073257 0.00000175 0.00000000 0.00000158 0.00000099 0.00000099 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.48853 2.81512 2.63679 2.58914 2.48042 2.59295 2.57135 2.55182 2.64871 2.57854 1.92392 1.95269 2.57991 2.58693 1.92433 1.92391 2.59177 1.91728 1.91869 2.74513 2.73013 2.73091 1.85832 2.08661 2.07422 1.81527 2.07033 2.05608 2.15677 1.78001 2.09855 2.07225 2.11239 2.08539 2.09641 2.10138 2.07902 2.09043 2.11373 2.05718 2.10531 2.12070 1.95979 2.11842 2.20498 2.07000 2.07970 2.13349 2.07981 2.06187 2.14151 2.01138 2.12239 2.14941 -0.00445 0.00348 -3.13936 0.00009 -3.14132 -3.14134 0.00006 3.14087 0.00012 3.14119 0.00003 -0.00096 -3.14122 -0.00231 3.14114 -0.00011 3.14063 -3.14154 -0.00080 0.00423 -3.13925 -3.14152 -0.00038 0.00023 3.14138 0.00582 -3.13377 -3.14099 0.00260 -0.00019 -3.14090 3.14122 0.00051 0.00177 -3.14126 -3.13963 0.00052 3.14128 -0.00012 0.00013 -3.14127 0.00017 0.00016 0.00004 -0.00004 0.00000 -0.00009 0.00000 0.00002 -0.00005 0.00000 -0.00005 0.00009 0.00015 -0.00001 -0.00008 -0.00007 0.00009 -0.00011 -0.00010 0.00017 -0.00013 -0.00006 -0.00013 -0.00004 0.00006 0.00009 -0.00004 -0.00005 0.00010 0.00009 -0.00006 0.00001 0.00005 0.00003 -0.00004 0.00001 0.00000 0.00004 -0.00004 0.00003 -0.00004 0.00002 0.00006 -0.00003 -0.00004 -0.00001 -0.00006 0.00007 -0.00006 -0.00003 0.00009 -0.00012 0.00008 0.00004 0.00016 -0.00012 -0.00008 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00003 -0.00001 0.00008 -0.00001 -0.00002 0.00002 -0.00003 0.00000 -0.00015 -0.00006 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00007 0.00005 -0.00004 0.00001 -0.00003 0.00001 -0.00003 -0.00003 0.00002 -0.00003 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00016 -0.00004 -0.00021 0.00003 0.00004 -0.00004 0.00016 -0.00003 0.00002 -0.00018 -0.00001 -0.00009 0.00006 0.00002 0.00021 0.00022 0.00023 -0.00013 0.00007 0.00015 0.00009 -0.00001 -0.00014 -0.00017 0.00020 0.00017 -0.00036 -0.00012 0.00006 0.00012 -0.00018 0.00013 0.00009 -0.00021 -0.00004 -0.00003 0.00007 -0.00012 0.00015 -0.00003 0.00010 -0.00002 -0.00008 -0.00004 -0.00005 0.00009 0.00007 -0.00016 0.00009 0.00011 -0.00004 -0.00007 0.00264 -0.00203 -0.00147 -0.00004 -0.00009 -0.00015 0.00001 0.00067 0.00000 0.00009 -0.00003 0.00051 -0.00008 0.00143 -0.00037 -0.00044 0.00024 -0.00072 -0.00004 -0.00255 -0.00072 -0.00008 0.00003 -0.00010 0.00002 0.00393 0.00199 0.00260 0.00066 0.00004 -0.00066 0.00009 -0.00061 -0.00014 0.00049 -0.00019 0.00044 0.00018 0.00003 0.00007 -0.00009 0.00031 0.00035 0.00024 0.00000 0.00030 -0.00017 -0.00008 0.00009 -0.00035 0.00005 -0.00008 0.00036 0.00018 0.00013 -0.00016 -0.00010 -0.00022 -0.00043 -0.00043 0.00038 -0.00028 -0.00030 -0.00045 -0.00010 0.00031 0.00038 -0.00042 -0.00045 0.00087 0.00043 -0.00028 -0.00017 0.00045 -0.00012 -0.00026 0.00039 0.00008 0.00020 -0.00027 0.00028 -0.00029 0.00001 0.00004 0.00001 -0.00005 0.00003 -0.00004 0.00001 -0.00024 0.00018 0.00005 -0.00039 0.00021 0.00018 0.00189 -0.00151 -0.00084 -0.00007 0.00001 -0.00020 -0.00010 0.00012 -0.00013 0.00016 -0.00004 0.00045 -0.00026 0.00093 0.00017 0.00009 0.00034 -0.00008 0.00017 -0.00177 -0.00099 0.00001 0.00022 -0.00005 0.00016 -0.00517 -0.00600 -0.00168 -0.00251 0.00019 -0.00006 0.00010 -0.00015 -0.00108 -0.00031 -0.00100 -0.00023 0.00026 0.00016 0.00006 -0.00005 0.00031 0.00031 0.00008 -0.00004 0.00009 -0.00014 -0.00003 0.00005 -0.00018 0.00002 -0.00006 0.00018 0.00017 0.00004 -0.00010 -0.00008 -0.00001 -0.00021 -0.00020 0.00025 -0.00021 -0.00015 -0.00036 -0.00011 0.00017 0.00020 -0.00022 -0.00028 0.00051 0.00030 -0.00022 -0.00005 0.00027 0.00001 -0.00017 0.00018 0.00004 0.00016 -0.00020 0.00015 -0.00013 -0.00002 0.00014 -0.00001 -0.00013 0.00000 -0.00010 0.00010 -0.00017 0.00003 0.00014 -0.00028 0.00017 0.00011 0.00453 -0.00354 -0.00232 -0.00011 -0.00008 -0.00035 -0.00009 0.00079 -0.00013 0.00025 -0.00007 0.00096 -0.00034 0.00237 -0.00020 -0.00035 0.00057 -0.00080 0.00013 -0.00432 -0.00171 -0.00008 0.00025 -0.00015 0.00017 -0.00124 -0.00401 0.00092 -0.00185 0.00023 -0.00072 0.00019 -0.00076 -0.00123 0.00018 -0.00119 0.00022 0.00045 0.00019 0.00012 -0.00014 3.48884 2.81543 2.63687 2.58910 2.48051 2.59281 2.57132 2.55187 2.64853 2.57855 1.92386 1.95288 2.58008 2.58697 1.92423 1.92383 2.59176 1.91707 1.91848 2.74538 2.72992 2.73076 1.85796 2.08650 2.07439 1.81547 2.07011 2.05580 2.15728 1.78032 2.09832 2.07220 2.11266 2.08539 2.09624 2.10155 2.07906 2.09059 2.11353 2.05733 2.10517 2.12069 1.95993 2.11841 2.20484 2.06999 2.07960 2.13359 2.07964 2.06189 2.14165 2.01110 2.12256 2.14952 0.00008 -0.00006 3.14151 -0.00002 -3.14139 3.14149 -0.00003 -3.14153 -0.00001 3.14144 -0.00004 0.00000 -3.14156 0.00006 3.14094 -0.00046 3.14121 3.14085 -0.00067 -0.00009 -3.14096 3.14159 -0.00013 0.00008 3.14155 0.00458 -3.13778 -3.14007 0.00075 0.00004 3.14156 3.14141 -0.00025 0.00055 -3.14108 -3.14083 0.00073 -3.14146 0.00007 0.00025 -3.14140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000065 0.003782 0.000732 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.070755e-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 1 2 2 3 3 4 4 5 5 6 6 6 7 8 8 8 9 9 9 10 10 13 14 7 12 10 14 11 13 12 15 11 16 17 15 13 18 19 15 20 21 11 12 14 1.846 1.4897 1.3953 1.3701 1.3126 1.3721 1.3607 1.3504 1.4016 1.3645 1.0181 1.0333 1.3652 1.3689 1.0183 1.0181 1.3715 1.0146 1.0153 1.4527 1.4447 1.4451 -DE/DX = 0.0002|-DE/DX = 0.0002|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 7 10 11 12 11 11 16 2 13 13 18 15 15 20 3 3 11 4 4 6 2 2 5 4 4 8 1 1 3 5 5 7 2 3 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 12 14 13 15 16 17 17 15 18 19 19 20 21 21 11 12 12 6 10 10 5 10 10 8 14 14 3 13 13 7 9 9 106.4738 119.5541 118.8443 104.0071 118.6213 117.8047 123.574 101.9872 120.2378 118.731 121.0312 119.4839 120.1154 120.4 119.1193 119.7728 121.1079 117.8675 120.6252 121.5074 112.2877 121.3764 126.3358 118.602 119.1578 122.2402 119.1644 118.1362 122.6994 115.2435 121.6041 123.1523 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 12 7 7 14 14 10 10 13 13 11 11 15 15 12 12 16 16 17 17 2 2 18 18 19 19 20 20 21 21 3 3 12 12 3 3 11 11 4 4 8 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 7 12 12 10 10 14 14 11 11 13 13 12 12 15 15 11 11 11 11 15 15 13 13 13 13 15 15 15 15 11 11 11 11 12 12 12 12 14 14 14 15 5 10 11 12 1 13 6 10 8 14 2 10 7 9 4 10 4 10 5 9 4 14 4 14 5 7 5 7 4 6 4 6 2 5 2 5 1 3 1 -0.255 0.1996 180.1278 0.0054 -179.9843 180.0143 0.0033 -180.0415 0.0068 179.9769 0.0017 -0.0548 -179.9786 -0.1323 179.974 -0.0062 179.945 180.0029 -0.0458 0.2425 -179.8657 180.0039 -0.0216 0.0134 179.9879 0.3336 -179.5515 -179.9656 0.1492 -0.0106 180.0394 179.9789 0.0289 0.1017 -179.9809 -179.8878 0.0297 -180.0181 -0.0071 0.0076 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0|-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 0 221.56349999999992 AuxInfo=1/0/N:10,14,11,13,12,15,1,6,8,9,3,4,5,7,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2,12.2,13.2,14.2/rA:21ClON2N2N2NN2NNC3C3C3C3C3C3HHHHHH/rB:;;;;;s2;;;s3;s4s6s10;s2s5s10;s4s8;s1s3s13;s5s7s9;s6;s6;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.087461 0.000000 2.625160 2.744317 0.000000 3.998393 4.916968 2.843064 0.000000 6.307548 2.268056 3.683037 4.480405 0.000000 5.820597 4.398721 3.710627 2.327555 2.940363 0.000000 6.466927 1.386992 4.109160 6.033543 2.300103 5.060874 0.000000 3.040418 6.357154 3.686311 2.338802 6.538241 4.666040 7.660794 0.000000 8.466137 3.562964 5.890016 6.947209 2.477500 5.196104 2.463223 8.997768 0.000000 3.899264 2.458233 1.367310 2.461481 2.522994 2.484338 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0.00497 0.39156 0.11784 -0.73114 0.03667 1.05646 0.31721 0.19589 -1.35243 0.94424 -0.34840 0.15882 -0.22977 0.17362 0.19362 -0.18146 -0.13201 -0.05931 0.12024 0.33287 0.23276 -0.19854 0.70103 -0.24628 0.07630 0.12596 0.00265 -0.00801 0.00387 -0.02874 -0.04379 0.00761 0.03631 -0.00178 -0.00034 -0.01048 -0.02612 -0.00248 -0.00749 0.00103 -0.01296 -0.00733 -0.00177 0.00847 -0.00587 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 0.74382 1.22403 0.97464 1.00930 1.09156 0.91432 1.79678 1.78990 1.80221 0.22714 0.22768 0.22749 0.85443 0.76717 0.91541 0.79452 0.66854 0.95365 1.13261 0.85888 0.98295 0.90501 0.96770 1.14911 1.24380 0.17558 0.30131 0.43450 1.15969 0.83034 0.88501 0.73267 0.98263 1.13092 0.83085 -0.14079 0.18692 0.25727 1.15968 0.83042 0.87806 0.74626 0.93704 1.08475 0.92159 -0.03418 0.24734 0.32012 1.15976 0.83034 0.88037 0.78068 0.88587 1.10885 0.92751 -0.01248 0.34450 0.34079 1.15905 0.83131 0.82161 0.74543 1.01797 0.96548 1.17888 0.20468 0.18669 0.51513 1.16014 0.82988 0.92664 0.79054 0.74928 1.06103 0.97960 0.02681 0.21779 0.31031 1.15904 0.83134 0.82067 0.73600 0.96096 1.01132 1.19262 0.17316 0.20064 0.52691 1.15918 0.83122 0.83321 0.74694 0.93979 0.98389 1.20111 0.16870 0.16088 0.53695 1.17414 0.81415 0.74925 0.37119 0.88058 0.86326 0.90825 -0.08597 0.08517 0.24640 1.17443 0.81410 0.77754 0.27317 0.86799 0.89144 0.77907 0.02579 0.08579 0.18005 1.17447 0.81379 0.79288 0.32927 0.94370 0.75572 0.82401 -0.08333 0.09437 0.19254 1.17443 0.81426 0.77968 0.22750 0.85561 0.89930 0.78528 -0.06179 0.08965 0.17458 1.17417 0.81427 0.74938 0.57961 0.88589 0.83547 0.90796 0.11512 0.10033 0.25523 1.17443 0.81419 0.79043 0.23854 0.85472 0.84461 0.83523 0.03822 0.14820 0.21406 0.49216 0.18234 0.47723 0.14863 0.49121 0.17851 0.49013 0.17566 0.49586 0.18766 0.49580 0.18344 -1.5870 5.6914 1.0185 5.9957 -56.7143 -94.0752 -95.7736 6.7606 6.0142 0.0969 25.4734 -11.8875 -13.5859 6.7606 6.0142 0.0969 54.1723 95.8571 -0.4313 15.7254 56.8516 33.3521 19.5591 8.8130 -1.2509 2.8590 -2746.4936 -1046.6351 -101.7250 -91.6485 218.0361 -110.5551 13.6033 68.4115 23.3939 -887.7434 -773.0801 -221.0358 25.3388 28.4007 -52.2335 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.56349999999992 AuxInfo=1/0/N:10,14,11,13,12,15,1,6,8,9,3,4,5,7,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2,12.2,13.2,14.2/rA:21ClON2N2N2NN2NNC3C3C3C3C3C3HHHHHH/rB:;;;;;s2;;;s3;s4s6s10;s2s5s10;s4s8;s1s3s13;s5s7s9;s6;s6;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.316836 0.000000 2.737225 2.851562 0.000000 4.099157 4.930530 2.818435 0.000000 6.443210 2.280269 3.706980 4.369826 0.000000 5.937028 4.308237 3.687001 2.344125 2.734298 0.000000 6.805306 1.489700 4.308039 6.085645 2.336786 4.958946 0.000000 3.082018 6.426070 3.665942 2.347119 6.469959 4.691177 7.793819 0.000000 8.616917 3.559131 5.909765 6.773862 2.420829 4.896365 2.406823 8.888537 0.000000 4.025194 2.476555 1.370115 2.454335 2.494513 2.458428 3.700141 4.138016 4.845573 0.000000 4.572591 3.803414 2.434035 1.372132 2.999413 1.364502 4.819914 3.598595 5.401831 1.452660 0.000000 5.163817 1.395330 2.435215 3.774140 1.350364 2.913109 2.311936 5.582713 3.482939 1.444724 2.523099 0.000000 2.830621 5.090076 2.420907 1.360701 5.123194 3.586182 6.435240 1.368944 7.536887 2.769201 2.352809 4.213849 0.000000 1.846048 4.164142 1.312584 2.419928 4.808409 4.091908 5.616331 2.464380 7.114463 2.318229 2.727418 3.635912 1.445137 0.000000 7.258386 2.219878 4.567977 5.704287 1.401637 4.127612 1.365229 7.697299 1.371504 3.584648 4.346766 2.168941 6.331786 5.801247 0.000000 6.479561 5.325917 4.488731 2.513924 3.676568 1.018096 5.948762 4.750664 5.682354 3.371266 2.056522 3.930967 3.869254 4.668585 5.045094 0.000000 6.490912 3.865607 3.983585 3.273188 1.916174 1.033320 4.241735 5.604374 3.898087 2.625801 2.060340 2.520222 4.408342 4.661669 3.249795 1.807715 0.000000 2.611571 6.826638 3.980924 3.274150 7.159876 5.604624 8.257953 1.018313 9.557379 4.724636 4.424756 6.151159 2.077255 2.674720 8.308597 5.734345 6.471412 0.000000 4.096880 7.122312 4.478399 2.527829 6.877939 4.762505 8.421041 1.018089 9.291617 4.721504 3.894033 6.144998 2.061654 3.374406 8.180552 4.601962 5.752299 1.772666 0.000000 9.049934 4.274166 6.313398 6.752948 2.623836 4.657366 3.310054 8.982182 1.014583 5.116076 5.403030 3.893788 7.667138 7.431946 2.068851 5.307723 3.624479 9.730174 9.278875 0.000000 9.268106 4.026018 6.615570 7.706530 3.336757 5.896432 2.640838 9.760572 1.015324 5.659625 6.336065 4.242495 8.398153 7.867562 2.075882 6.695693 4.906655 10.384064 10.209961 1.761483 0.000000 1.1683170 0.2891337 0.2317745 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= 164 164 164 164 164 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 29252 LenC2= 5003 LenP2D= 16849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.04D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 163 163 163 163 163 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1149.60909563820 -1149.57811552082 0.030980117382 -1149.77142046023 -0.193304939418 -1149.76306454625 0.008355913986 -1149.80760924821 -0.044544701966 -1149.81696767757 -0.009358429360 -1149.81766127291 -0.000693595340 -1149.81782447115 -0.000163198237 -1149.81783629475 -0.000011823598 -1149.81783822776 -0.000001933012 -1149.81789141080 -0.000053183039 -1149.81789144877 -0.000000037973 -1149.81789143097 0.000000017803 -1149.81789161031 -0.000000179338 -1149.81789162613 -0.000000015818 -1149.81789162681 -0.000000000687 -1149.81789162689 -0.000000000075 -1149.81789162693 -0.000000000045 -1149.81789162692 0.000000000011 -1149.81789163 19 1.145908303332e+03 -4.800038255238e+03 1.456712186739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247732. IVT= 107332 IEndB= 107332 NGot= 939524096 MDV= 833776385 LenX= 833776385 LenY= 833747044 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.24359857e-01 2.23917661e+00 4.00708946e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 8 7 7 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 -0.030382555 -0.043211245 0.002915483 -0.033166202 -0.001300370 0.001808638 -0.004221295 0.003458470 -0.000439951 0.008809337 -0.007089300 0.000289757 0.009310065 0.003320342 -0.003630591 0.009968803 0.000169767 -0.000479121 0.056226395 -0.005981287 -0.002119528 0.000012367 -0.001571814 -0.000327658 -0.012678327 -0.010099727 0.011262908 0.003669135 0.004332601 0.000232681 -0.015623571 0.000726549 0.000566603 0.003620741 0.006681653 0.001122507 0.011581113 0.002225692 -0.000192360 0.017738237 0.043091649 -0.002700546 -0.023708869 0.009114132 -0.003589553 -0.008946986 0.003279309 -0.000112490 0.006080755 -0.007588405 0.001027216 -0.003113396 -0.009765609 0.000659249 0.001601660 0.008350325 -0.000332285 -0.002359578 0.008233265 -0.001683528 0.005582169 -0.006375997 -0.004277431 0.056226395 0.013632908 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1149.83573528434 -1149.83576636831 -0.000031083970 -1149.83575814714 0.000008221167 -1149.83576759087 -0.000009443733 -1149.83575275601 0.000014834861 -1149.83575268524 0.000000070771 -1149.83575279895 -0.000000113705 -1149.83575297585 -0.000000176905 -1149.83575300316 -0.000000027305 -1149.83575300360 -0.000000000444 -1149.83575300366 -0.000000000062 -1149.83575300368 -0.000000000021 -1149.83575300367 0.000000000011 -1149.83575300 13 1.145637666760e+03 -4.789135906614e+03 1.451458118773e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247732. IVT= 107332 IEndB= 107332 NGot= 939524096 MDV= 833776385 LenX= 833776385 LenY= 833747044 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.708864 -18.844881 -14.041749 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0.515657 0.531441 0.535230 0.553538 0.553787 0.560509 0.604701 0.623260 0.641582 0.641699 0.683007 0.686026 0.697678 0.705070 0.721066 0.723036 0.736973 0.759542 0.774918 0.779351 0.791979 0.822443 0.845706 0.892353 0.912035 0.925254 0.941041 0.953058 0.999511 1.006737 1.039408 1.069014 1.088113 1.129425 1.144686 1.204665 1.216575 1.302047 1.313021 1.391296 1.411878 1.428930 1.450690 1.522774 1.741123 5.873689 5.906814 5.910914 8.837819 22.280670 22.369466 22.451202 22.571398 22.585129 22.677944 31.426930 31.436764 31.469938 31.483047 31.498339 31.519832 31.557977 41.494423 217.743334 137.016859 29.115617 22.045649 22.048467 22.044885 22.046807 22.044985 22.045948 22.045765 15.957641 15.953132 15.954867 15.956874 15.955813 15.953977 21.398423 20.479754 20.497297 20.497828 2.278186 1.815760 2.137274 2.025992 1.952205 2.113778 2.085291 2.297136 2.616162 2.150293 1.841569 1.836822 1.786219 1.875007 1.528685 1.592862 1.587638 1.757822 1.588313 1.721034 1.682813 1.909321 1.248595 1.269261 2.142150 2.358372 1.306802 1.478267 1.766133 2.254074 2.253883 2.026210 1.906367 2.063146 2.038453 1.783902 2.022215 1.803375 1.856858 2.014191 1.979739 2.899722 2.085236 2.837905 2.162512 1.486692 1.654448 1.517162 1.688266 2.367895 1.380829 2.124752 1.708719 1.582471 2.033268 2.097011 1.905252 2.255580 1.539959 1.760492 1.235801 1.164124 1.379781 1.270463 2.042332 2.239245 1.394188 1.979930 1.330956 1.936971 1.981520 2.275462 2.409059 1.537431 1.844952 2.584114 2.293546 2.636768 2.564216 2.708040 1.828961 2.759108 2.236867 1.999361 2.461472 3.066848 2.008682 2.091286 3.058970 1.954919 3.537610 2.020403 1.969166 2.429014 2.406141 2.113425 2.238639 2.499266 2.840449 2.571193 2.284023 2.538129 2.739796 2.453182 2.545481 2.767484 2.438179 2.732338 2.809758 2.678930 2.662156 3.193023 3.034902 2.462473 2.940876 2.843711 2.858618 2.917017 2.733025 2.755287 3.204159 3.025827 3.041865 3.000568 3.643148 3.614214 3.903380 3.922115 4.055702 3.649378 4.198206 5.325775 16.517736 16.577275 16.516542 34.877234 57.412041 57.413292 57.403307 57.398824 57.390800 57.390881 80.070824 80.069721 80.070782 80.073510 80.070267 80.071267 80.067909 105.841430 561.963732 1.145637666760D+03 PT1152.900S 2017-10-20T23:48:41.000+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 Cl O N N N N N N N C C C C C C H H H H H H 0.017401 -0.151446 0.144499 -0.091085 -0.246190 -0.626221 -0.052027 -0.612657 -0.561871 -0.006412 0.130626 0.162581 0.261499 -0.417430 0.047372 0.325508 0.374134 0.330272 0.334216 0.316476 0.320757 0.00000 -14.03253 -14.02351 -14.02248 -14.01845 -10.01713 -10.01117 -10.00860 -10.00837 -9.99695 -9.96762 -9.18766 -7.01316 -6.99975 -6.99972 -1.04933 -0.94198 -0.89299 -0.88194 -0.87567 -0.83989 -0.81563 -0.78480 -0.76924 -0.70016 -0.64144 -0.60653 -0.58276 -0.56776 -0.54136 -0.52034 -0.49903 -0.48750 -0.47799 -0.45750 -0.44237 -0.44154 -0.43444 -0.41297 -0.39392 -0.36164 -0.34860 -0.34218 -0.32344 -0.28960 -0.28637 -0.28443 -0.27193 -0.25969 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70886 -18.84488 -14.04175 -14.04167 -14.03420 -14.03253 -14.02351 -14.02248 -14.01845 -10.01713 -10.01117 -10.00860 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 0.74385 1.22400 0.97499 1.00978 1.09084 0.92278 1.79505 1.78976 1.80233 0.22788 0.22841 0.22791 0.82488 0.75633 0.91183 0.81350 0.73334 0.97953 1.13268 0.85886 0.98538 0.91589 0.94699 1.13741 1.24346 0.21238 0.30394 0.44147 1.15964 0.83041 0.88139 0.72555 0.97983 1.14242 0.83195 -0.16429 0.20180 0.25902 1.15963 0.83047 0.87576 0.73148 0.93940 1.09369 0.92833 -0.06229 0.25443 0.31857 1.15971 0.83039 0.87679 0.77364 0.89236 1.10261 0.95024 0.00233 0.33374 0.35611 1.15908 0.83126 0.82249 0.76263 1.02259 0.96349 1.16377 0.21223 0.18706 0.51082 1.16037 0.82966 0.94154 0.83190 0.69552 1.01596 1.00554 0.06565 0.19604 0.33043 1.15906 0.83132 0.82099 0.74452 0.95908 1.00755 1.18743 0.17376 0.20472 0.52204 1.15898 0.83148 0.81526 0.71136 0.95695 0.98413 1.23162 0.17916 0.19402 0.54629 1.17415 0.81416 0.74896 0.37733 0.87651 0.85874 0.91147 -0.07726 0.10630 0.24914 1.17442 0.81409 0.77854 0.27015 0.87144 0.89723 0.77657 0.00547 0.10429 0.18173 1.17447 0.81381 0.79269 0.31527 0.93958 0.76811 0.81212 -0.09128 0.06162 0.18644 1.17442 0.81425 0.78117 0.22021 0.86242 0.89934 0.78598 -0.06415 0.06478 0.17557 1.17428 0.81427 0.74110 0.63034 0.87099 0.80428 0.89574 0.10367 0.10691 0.24715 1.17440 0.81415 0.79260 0.19860 0.86130 0.86498 0.82529 0.05741 0.12005 0.20080 0.48880 0.19065 0.46198 0.14439 0.48373 0.18076 0.48634 0.17956 0.48838 0.17783 0.48769 0.17304 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O N N N N N N N C C C C C C H H H H H H -0.056949 -0.178457 0.152267 -0.069466 -0.277927 -0.635420 -0.072601 -0.610470 -0.609252 -0.039493 0.126071 0.227157 0.285999 -0.388730 0.090419 0.320551 0.393630 0.335508 0.334100 0.333795 0.339268 0.00000 -2.16727821e-01 2.57362983e+00 -6.00321935e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5509 6.5415 -0.1526 6.5664 -56.4356 -95.7311 -95.9005 6.9260 -0.6600 -0.0228 26.2535 -13.0421 -13.2114 6.9260 -0.6600 -0.0228 85.7790 100.5333 -4.2092 24.9264 79.7599 -2.8812 22.9154 10.7748 -3.1449 -0.7882 -2801.3106 -1074.8112 -96.5307 -102.5218 9.8324 -149.6184 13.1685 34.9514 17.2132 -899.2316 -784.5551 -221.5142 3.7034 9.6291 -65.4845 0 -1149.835753 5.475E-9 1.268E-4 19.5188149,-9.6964481,-9.8223668,5.1493042,-0.4906739,-0.0169515 C01 [X(C6H6Cl1N7O1)] -0.2167278 2.5736298 -0.0600322 @ -0.000098051 -0.000135463 -0.000012071 -0.000211177 -0.000155280 0.000307820 0.000011874 -0.000041491 0.000002660 0.000119513 -0.000087588 0.000013112 -0.000001539 -0.000109723 -0.000063163 -0.000034580 0.000170899 0.000029623 0.000034523 -0.000051520 -0.000358970 -0.000133989 0.000087442 -0.000017188 0.000169347 0.000126292 0.000008307 0.000132396 -0.000244010 0.000018698 -0.000114097 0.000225179 -0.000102185 -0.000077947 0.000088533 -0.000179303 -0.000107128 -0.000114236 0.000049579 0.000164051 0.000312005 -0.000012227 0.000046214 0.000205816 0.000304572 -0.000037741 -0.000078544 0.000009543 0.000080522 -0.000088337 0.000020240 0.000097237 0.000033185 -0.000000128 0.000050661 -0.000055379 0.000002379 0.000005451 -0.000110508 -0.000017246 -0.000095541 0.000022729 -0.000004052 221.56349999999992 AuxInfo=1/0/N:10,14,11,13,12,15,1,6,8,9,3,4,5,7,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2,12.2,13.2,14.2/rA:21ClON2N2N2NN2NNC3C3C3C3C3C3HHHHHH/rB:;;;;;s2;;;s3;s4s6s10;s2s5s10;s4s8;s1s3s13;s5s7s9;s6;s6;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000194530 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H6ClN7O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.56349999999992 0 1 AuxInfo=1/0/N:10,14,11,13,12,15,1,6,8,9,3,4,5,7,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2,12.2,13.2,14.2/rA:21ClON2N2N2NN2NNC3C3C3C3C3C3HHHHHH/rB:;;;;;s2;;;s3;s4s6s10;s2s5s10;s4s8;s1s3s13;s5s7s9;s6;s6;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28709.inp" -scrdir="/scratch/" chk=000194530-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 000194530 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 14 14 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 2 2 2 0 0 0 0 0 0 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 (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| 0.000359 0.000123 0.008296 0.001651 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.363927e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1042.2043749111 170 396 170 58 58 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 21 21 21 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 0 221.56349999999992 AuxInfo=1/0/N:10,14,11,13,12,15,1,6,8,9,3,4,5,7,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2,12.2,13.2,14.2/rA:21ClON2N2N2NN2NNC3C3C3C3C3C3HHHHHH/rB:;;;;;s2;;;s3;s4s6s10;s2s5s10;s4s8;s1s3s13;s5s7s9;s6;s6;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.316837 0.000000 2.737225 2.851562 0.000000 4.099157 4.930529 2.818436 0.000000 6.443211 2.280269 3.706980 4.369826 0.000000 5.937028 4.308237 3.687001 2.344125 2.734298 0.000000 6.805306 1.489699 4.308039 6.085644 2.336786 4.958946 0.000000 3.082018 6.426070 3.665942 2.347120 6.469959 4.691176 7.793818 0.000000 8.616918 3.559131 5.909766 6.773862 2.420829 4.896365 2.406824 8.888537 0.000000 4.025194 2.476555 1.370115 2.454334 2.494514 2.458429 3.700141 4.138015 4.845574 0.000000 4.572591 3.803414 2.434035 1.372132 2.999413 1.364502 4.819913 3.598595 5.401832 1.452660 0.000000 5.163817 1.395330 2.435215 3.774139 1.350364 2.913109 2.311936 5.582713 3.482939 1.444724 2.523099 0.000000 2.830621 5.090076 2.420907 1.360701 5.123194 3.586182 6.435239 1.368944 7.536887 2.769200 2.352809 4.213849 0.000000 1.846048 4.164142 1.312585 2.419928 4.808410 4.091908 5.616331 2.464379 7.114464 2.318229 2.727417 3.635912 1.445136 0.000000 7.258387 2.219878 4.567978 5.704287 1.401638 4.127612 1.365228 7.697299 1.371505 3.584649 4.346766 2.168941 6.331786 5.801248 0.000000 6.479560 5.325917 4.488731 2.513924 3.676568 1.018096 5.948762 4.750664 5.682355 3.371266 2.056523 3.930967 3.869254 4.668585 5.045094 0.000000 6.490911 3.865607 3.983585 3.273187 1.916174 1.033320 4.241735 5.604374 3.898088 2.625801 2.060339 2.520222 4.408341 4.661668 3.249796 1.807715 0.000000 2.611570 6.826638 3.980924 3.274151 7.159877 5.604624 8.257953 1.018313 9.557380 4.724636 4.424756 6.151159 2.077256 2.674719 8.308598 5.734346 6.471412 0.000000 4.096879 7.122311 4.478400 2.527830 6.877939 4.762505 8.421040 1.018089 9.291617 4.721503 3.894033 6.144998 2.061655 3.374406 8.180552 4.601962 5.752298 1.772667 0.000000 9.049934 4.274165 6.313398 6.752947 2.623836 4.657367 3.310053 8.982182 1.014582 5.116076 5.403030 3.893788 7.667138 7.431947 2.068850 5.307723 3.624480 9.730174 9.278875 0.000000 9.268106 4.026017 6.615570 7.706529 3.336757 5.896432 2.640838 9.760572 1.015324 5.659625 6.336065 4.242494 8.398152 7.867562 2.075882 6.695693 4.906655 10.384064 10.209961 1.761483 0.000000 C6H6ClN7O 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 0 221.56349999999992 AuxInfo=1/0/N:10,14,11,13,12,15,1,6,8,9,3,4,5,7,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2,12.2,13.2,14.2/rA:21ClON2N2N2NN2NNC3C3C3C3C3C3HHHHHH/rB:;;;;;s2;;;s3;s4s6s10;s2s5s10;s4s8;s1s3s13;s5s7s9;s6;s6;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 1.1683172 0.2891337 0.2317745 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= 29252 LenC2= 5003 LenP2D= 16849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.04D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 163 163 163 163 163 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1149.63876606910 -1149.58533466963 0.053431399473 -1149.77722004108 -0.191885371451 -1149.77227297622 0.004947064862 -1149.82514708319 -0.052874106970 -1149.83487775635 -0.009730673165 -1149.83550029681 -0.000622540454 -1149.83574860088 -0.000248304074 -1149.83576607009 -0.000017469206 -1149.83576767816 -0.000001608075 -1149.83573304028 0.000034637884 -1149.83573275422 0.000000286060 -1149.83573317667 -0.000000422452 -1149.83573328031 -0.000000103641 -1149.83573331249 -0.000000032177 -1149.83573331349 -0.000000000999 -1149.83573331369 -0.000000000202 -1149.83573331369 -0.000000000004 -1149.83573331368 0.000000000011 -1149.83573331 19 1.145637615629e+03 -4.789135699436e+03 1.451457975582e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248008. IVT= 107608 IEndB= 107608 NGot= 939524096 MDV= 833776109 LenX= 833776109 LenY= 833746768 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= 14535 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108146916. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 9.84D-15 1.52D-09 XBig12= 9.56D+02 2.41D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 9.84D-15 1.52D-09 XBig12= 2.30D+02 3.25D+00. 63 vectors produced by pass 2 Test12= 9.84D-15 1.52D-09 XBig12= 1.24D+00 1.26D-01. 63 vectors produced by pass 3 Test12= 9.84D-15 1.52D-09 XBig12= 9.18D-04 3.08D-03. 57 vectors produced by pass 4 Test12= 9.84D-15 1.52D-09 XBig12= 3.63D-07 6.48D-05. 17 vectors produced by pass 5 Test12= 9.84D-15 1.52D-09 XBig12= 5.06D-11 8.90D-07. 2 vectors produced by pass 6 Test12= 9.84D-15 1.52D-09 XBig12= 1.30D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 328 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.204 -0.877 137.013 0.003 -0.006 50.400 549.014 -0.006 317.406 0.038 -0.033 73.738 (Enter /mnt/data/applications/G09/g09/l716.exe) PT884.100S 2017-10-20T23:52:39.000+02:00 -100.70887 -18.84488 -14.04176 -14.04168 -14.03420 -14.03252 -14.02351 -14.02247 -14.01845 -10.01714 -10.01117 -10.00860 -10.00837 -9.99695 -9.96762 -9.18767 -7.01316 -6.99976 -6.99973 -1.04933 -0.94198 -0.89299 -0.88194 -0.87567 -0.83989 -0.81563 -0.78480 -0.76924 -0.70016 -0.64144 -0.60653 -0.58275 -0.56777 -0.54136 -0.52034 -0.49903 -0.48750 -0.47799 -0.45750 -0.44237 -0.44154 -0.43444 -0.41298 -0.39392 -0.36164 -0.34860 -0.34218 -0.32344 -0.28960 -0.28638 -0.28443 -0.27193 -0.25969 -0.25063 -0.23408 -0.22877 -0.21524 -0.19148 -0.09904 -0.05915 -0.02675 -0.01606 -0.00893 0.01668 0.05338 0.06217 0.07575 0.08584 0.09292 0.09595 0.12550 0.13611 0.14752 0.17614 0.18408 0.19111 0.20244 0.22496 0.23400 0.24146 0.25638 0.26004 0.27305 0.28057 0.30613 0.31885 0.31961 0.33672 0.34464 0.34828 0.35358 0.36530 0.38374 0.38435 0.38843 0.40821 0.41329 0.42500 0.43389 0.43687 0.43850 0.45026 0.46481 0.48555 0.50534 0.51360 0.51565 0.53143 0.53524 0.55354 0.55378 0.56050 0.60467 0.62324 0.64159 0.64174 0.68299 0.68603 0.69767 0.70504 0.72107 0.72307 0.73697 0.75955 0.77495 0.77934 0.79199 0.82246 0.84571 0.89232 0.91203 0.92527 0.94100 0.95307 0.99951 1.00671 1.03937 1.06902 1.08808 1.12938 1.14470 1.20467 1.21658 1.30205 1.31300 1.39133 1.41187 1.42889 1.45067 1.52276 1.74120 5.87376 5.90680 5.91098 8.83783 22.28067 22.36946 22.45121 22.57140 22.58513 22.67794 31.42693 31.43676 31.46993 31.48304 31.49834 31.51984 31.55797 41.49442 217.74333 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 Cl O N N N N N N N C C C C C C H H H H H H -0.056956 -0.178463 0.152393 -0.069387 -0.277939 -0.635417 -0.072646 -0.610396 -0.609284 -0.039509 0.125978 0.227191 0.285896 -0.388787 0.090498 0.320553 0.393593 0.335497 0.334101 0.333808 0.339275 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 O N N N N N N N C C C C C C -0.056956 -0.178463 0.152393 -0.069387 -0.277939 0.078729 -0.072646 0.059202 0.063798 -0.039509 0.125978 0.227191 0.285896 -0.388787 0.090498 0.00000 9.79753109e-02 2.58163273e+00 2.04525793e-03 2.62203952e+02 -8.77118815e-01 1.37013374e+02 3.31521503e-03 -5.72050517e-03 5.03995700e+01 -4.0067 -3.1009 -0.0019 -0.0017 0.0002 5.0858 55.7751 61.9793 103.6478 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 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 55.7689 61.9770 103.6474 115.4083 191.2871 214.4381 253.8163 279.4192 292.2482 305.8184 344.0950 352.6033 360.9241 393.6294 430.4667 441.6516 471.5607 525.0742 537.2372 560.5579 568.6243 586.9947 632.4684 662.2204 684.6584 700.2794 721.1875 723.0983 759.7604 812.9486 817.7215 913.5911 961.7209 990.4565 1011.9747 1029.5608 1055.9933 1168.0135 1243.7332 1287.5956 1353.0574 1375.0272 1445.1078 1462.7626 1496.6338 1540.0918 1550.7695 1566.0414 1600.3856 1621.2206 1629.3171 3303.4243 3531.8662 3582.5312 3629.4990 3685.9397 3730.5960 7.9518 5.6878 7.7804 7.7317 6.7928 7.1962 7.9838 5.3893 4.4549 6.0645 4.3284 1.3318 5.4922 3.9720 1.2743 4.1921 3.7789 1.1707 1.1581 3.5844 1.3880 10.4067 9.5289 8.5208 10.6350 7.9322 8.9224 8.3108 5.3853 1.2406 11.4739 11.7576 3.5062 4.1329 4.1246 2.1798 2.8958 2.3293 5.2361 8.9241 5.2075 5.5798 5.6181 4.9814 3.2732 2.9872 3.1575 3.7645 1.5461 1.7799 1.8571 1.0622 1.0446 1.0449 1.0908 1.1054 1.1055 0.0146 0.0129 0.0492 0.0607 0.1464 0.1950 0.3030 0.2479 0.2242 0.3342 0.3019 0.0976 0.4215 0.3626 0.1391 0.4818 0.4951 0.1902 0.1969 0.6636 0.2644 2.1127 2.2458 2.2016 2.9372 2.2919 2.7342 2.5603 1.8315 0.4831 4.5204 5.7819 1.9107 2.3888 2.4887 1.3614 1.9026 1.8723 4.7721 8.7171 5.6171 6.2158 6.9126 6.2799 4.3197 4.1745 4.4739 5.4395 2.3331 2.7563 2.9046 6.8294 7.6774 7.9011 8.4665 8.8482 9.0650 0.4515 7.0209 0.8232 0.0927 2.0378 1.6980 1.3195 4.3463 2.6548 10.6045 13.1487 137.1663 11.8929 36.6317 152.1966 1.0260 39.6877 147.6135 1.1614 3.6281 283.2293 4.5758 10.8220 26.6775 1.3636 6.2971 0.5476 16.7955 0.1492 147.6189 2.6064 11.7240 13.1074 25.7015 147.2523 2.2627 56.5765 0.0942 7.1003 22.5319 153.1954 17.0604 53.0887 102.6154 280.0659 395.6226 43.6534 152.1227 282.3590 601.3914 276.6834 167.1976 178.4846 127.7999 83.5929 54.0637 53.0211 17 8 7 7 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.21 0.00 0.00 -0.32 0.00 0.00 0.05 0.00 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