Gaussian 09 GINC-KIMIK2034 CBGUSER 000286562 EM64L-G09RevD.01 24-Apr-2018 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 195.53949999999992 0 1 AuxInfo=1/0/N:11,12,9,8,7,10,13,1,6,5,2,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:18ClO1O1O1NNC3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;;;s5;s7s8;s1s7;s8;s10s11;s2s6s7;s9;s11;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30456.inp" -scrdir="/scratch/" chk=000286562.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 000286562 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 6 7 7 7 8 8 9 10 11 11 12 10 13 5 5 8 13 17 18 9 10 13 9 11 14 12 12 15 16 1.7172 1.2157 1.2191 1.2177 1.482 1.39 1.0046 1.0105 1.3994 1.4007 1.5036 1.4026 1.4057 1.1004 1.3995 1.3939 1.0979 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 13 13 17 9 9 10 5 5 9 7 7 8 1 1 7 8 8 12 10 10 11 2 2 6 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 8 8 17 18 18 10 13 13 9 11 11 8 14 14 7 12 12 12 15 15 11 16 16 6 7 7 125.3782 117.189 117.432 123.3687 119.4056 116.4396 119.1161 118.5021 122.3109 119.364 119.1668 121.4685 119.1024 120.6441 120.2525 119.3634 118.7669 121.8697 119.3288 119.7401 120.9309 119.1053 120.43 120.4641 121.1359 123.2611 115.5418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 17 17 18 18 10 10 13 13 9 9 13 13 9 9 10 10 5 5 11 11 5 5 9 9 1 1 7 7 8 8 15 15 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 8 8 8 8 13 13 13 13 9 9 9 9 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 9 11 9 11 2 7 2 7 8 14 8 14 1 12 1 12 2 6 2 6 7 14 7 14 12 15 12 15 11 16 11 16 10 16 10 16 177.547 -2.1546 -2.7687 177.5296 -174.8538 7.9012 -5.3795 177.3754 1.0513 -178.5935 178.0615 -1.5834 179.502 -0.4189 2.611 -177.3099 -56.7704 120.4095 120.1389 -62.6812 179.1903 -1.1634 -1.1151 178.5311 -179.7958 0.3234 0.509 -179.3717 179.8896 -0.3846 -0.189 179.5368 0.1466 -179.579 -179.9741 0.3002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 108 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 18 18 18 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= 4278 NPrTT= 22023 LenC2= 3891 LenP2D= 13487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.86D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00603 0.01476 0.01617 0.01710 0.01812 0.02026 0.02055 0.02099 0.02110 0.02131 0.02154 0.02565 0.05002 0.09578 0.12852 0.15695 0.15982 0.15999 0.16101 0.19094 0.20988 0.22769 0.24229 0.24727 0.25009 0.25036 0.25267 0.27581 0.28229 0.29817 0.33708 0.33914 0.34499 0.35994 0.40417 0.41997 0.43317 0.44887 0.45833 0.45957 0.46583 0.47111 0.47555 0.65436 0.70469 0.95434 0.97939 RFO step: Lambda=-7.53451406D-09. 1 2 3 0.00106546 0.00000103 0.00000000 0.00000067 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.46847 2.39876 2.44056 2.43348 2.81132 2.59937 1.92642 1.92769 2.68440 2.68438 2.89161 2.64970 2.66707 2.06883 2.67089 2.65367 2.06462 2.06574 2.17209 2.04980 2.06130 2.15573 2.03458 2.09287 2.03042 1.97839 2.27437 2.07976 2.07296 2.13046 2.11112 2.05225 2.11981 2.15419 1.98790 2.14109 2.05906 2.09782 2.12631 2.09422 2.08737 2.10160 2.11657 2.08136 2.08524 3.13921 -0.00253 -0.00258 3.13887 -3.13961 0.00757 -0.00289 -3.13889 0.00156 -3.13778 3.14061 0.00126 3.13844 0.00029 -0.00009 -3.13823 -0.04088 3.09523 3.09771 -0.04935 3.13963 -0.00429 -0.00181 3.13745 -3.14133 0.00098 0.00011 -3.14076 -3.14041 0.00133 -0.00197 3.13977 0.00172 -3.14002 -3.14060 0.00084 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00003 -0.00003 0.00002 0.00001 0.00002 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00003 -0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00003 -0.00005 0.00008 0.00006 0.00001 -0.00001 -0.00016 -0.00045 0.00015 -0.00014 -0.00007 -0.00020 0.00006 -0.00006 0.00019 0.00000 0.00003 -0.00017 0.00167 0.00195 0.00183 0.00211 0.00005 0.00018 0.00007 0.00020 0.00003 0.00000 0.00001 -0.00002 -0.00010 -0.00010 0.00008 0.00008 -0.00008 -0.00007 -0.00006 -0.00005 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00005 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00006 0.00007 0.00014 0.00021 -0.00006 0.00002 0.00002 0.00000 0.00003 0.00002 -0.00006 -0.00003 -0.00008 -0.00005 0.00023 0.00016 0.00025 0.00018 0.00002 0.00003 0.00000 0.00002 -0.00002 -0.00005 -0.00001 -0.00003 0.00005 0.00005 0.00002 0.00003 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00002 0.00000 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00002 0.00002 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00004 0.00001 -0.00004 0.00006 0.00005 0.00007 0.00006 -0.00003 -0.00023 0.00009 -0.00012 -0.00005 -0.00019 0.00010 -0.00004 0.00013 -0.00004 -0.00005 -0.00022 0.00191 0.00211 0.00208 0.00229 0.00007 0.00021 0.00008 0.00022 0.00000 -0.00004 -0.00001 -0.00005 -0.00005 -0.00005 0.00011 0.00010 -0.00008 -0.00008 -0.00004 -0.00003 3.46844 2.39874 2.44056 2.43351 2.81129 2.59938 1.92642 1.92769 2.68440 2.68438 2.89161 2.64970 2.66708 2.06883 2.67088 2.65366 2.06461 2.06574 2.17208 2.04981 2.06130 2.15569 2.03460 2.09289 2.03044 1.97840 2.27435 2.07978 2.07297 2.13044 2.11112 2.05225 2.11981 2.15417 1.98794 2.14108 2.05907 2.09782 2.12629 2.09423 2.08737 2.10159 2.11661 2.08136 2.08520 3.13927 -0.00248 -0.00251 3.13893 -3.13964 0.00734 -0.00280 -3.13901 0.00151 -3.13798 3.14071 0.00122 3.13857 0.00026 -0.00014 -3.13845 -0.03898 3.09734 3.09980 -0.04707 3.13970 -0.00408 -0.00173 3.13767 -3.14133 0.00093 0.00010 -3.14082 -3.14046 0.00128 -0.00186 3.13988 0.00164 -3.14010 -3.14063 0.00081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000008 0.005575 0.001065 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.108211e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 6 6 6 7 7 7 8 8 9 10 11 11 12 10 13 5 5 8 13 17 18 9 10 13 9 11 14 12 12 15 16 1.8354 1.2694 1.2915 1.2877 1.4877 1.3755 1.0194 1.0201 1.4205 1.4205 1.5302 1.4022 1.4114 1.0948 1.4134 1.4043 1.0925 1.0931 -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 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 3 3 4 13 13 17 9 9 10 5 5 9 7 7 8 1 1 7 8 8 12 10 10 11 2 2 6 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 8 8 17 18 18 10 13 13 9 11 11 8 14 14 7 12 12 12 15 15 11 16 16 6 7 7 124.4517 117.4448 118.1036 123.5143 116.5726 119.9126 116.3344 113.3535 130.3118 119.1617 118.772 122.0663 120.9583 117.5853 121.4563 123.4261 113.898 122.6756 117.9752 120.196 121.8288 119.99 119.5972 120.4128 121.2708 119.2529 119.4756 -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 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 3 3 4 4 17 17 18 18 10 10 13 13 9 9 13 13 9 9 10 10 5 5 11 11 5 5 9 9 1 1 7 7 8 8 15 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 8 8 8 8 13 13 13 13 9 9 9 9 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 9 11 9 11 2 7 2 7 8 14 8 14 1 12 1 12 2 6 2 6 7 14 7 14 12 15 12 15 11 16 11 16 10 16 10 179.8635 -0.1447 -0.1476 179.8441 -179.8865 0.4338 -0.1656 -179.8453 0.0895 -179.7817 179.9436 0.0724 179.8192 0.0167 -0.0051 -179.8076 -2.3425 177.3438 177.486 -2.8277 179.8878 -0.246 -0.1037 179.7625 -179.9851 0.0559 0.0064 -179.9525 -179.9323 0.0762 -0.1126 179.8958 0.0987 -179.9098 -179.9431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.53949999999992 AuxInfo=1/0/N:11,12,9,8,7,10,13,1,6,5,2,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:18ClO1O1O1NNC3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;;;s5;s7s8;s1s7;s8;s10s11;s2s6s7;s9;s11;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.950058 0.000000 6.604950 6.514509 0.000000 6.616368 5.306145 2.165246 0.000000 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 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 0.74382 1.22403 0.97462 1.00936 1.09168 0.91998 1.78616 1.80103 1.80170 0.22793 0.22677 0.22737 0.72075 0.90941 0.91022 0.57118 0.86282 0.94148 1.13245 0.85923 0.97372 0.84033 1.21285 1.07666 1.11783 0.40971 0.29153 0.28164 1.13260 0.85893 0.98255 0.90606 1.12517 1.17891 1.04576 0.28091 0.31543 0.35295 1.13260 0.85892 0.98326 0.90508 1.37598 0.92948 1.04392 0.42780 0.16478 0.35003 1.15949 0.83052 0.90102 0.55721 1.02361 0.97722 0.98538 0.17249 0.06862 0.29193 1.15914 0.83129 0.83003 0.71174 1.04463 1.08774 1.01329 0.31107 0.38060 0.23598 1.17429 0.81389 0.75658 0.37452 0.92576 0.90400 0.80370 -0.11687 -0.32038 0.21221 1.17436 0.81396 0.76858 0.34402 0.80917 0.93361 0.84755 -0.05612 -0.24384 0.22895 1.17436 0.81394 0.75465 0.59417 0.91092 0.97385 0.73700 0.13564 0.22332 0.19251 1.17436 0.81382 0.74969 0.69230 0.83164 0.94347 0.82480 0.03276 0.08372 0.26007 1.17438 0.81404 0.75690 0.56266 0.95643 0.92395 0.74001 0.13278 0.09398 0.20653 1.17435 0.81406 0.75343 0.50800 0.90644 0.95098 0.77392 -0.07845 0.13686 0.21863 1.17446 0.81401 0.79029 0.23073 0.85192 0.83500 0.83382 0.14869 0.14413 0.05949 0.50021 0.18816 0.50388 0.20391 0.51015 0.22252 0.49804 0.17625 0.49181 0.16734 -3.4241 3.1974 3.4055 5.7918 -89.7495 -81.1111 -79.6657 3.6656 -8.7629 -4.7268 -6.2407 2.3976 3.8431 3.6656 -8.7629 -4.7268 -52.1619 5.8734 -6.6114 18.3173 -5.2836 29.7777 14.2826 -7.3449 5.8762 14.3594 -2605.5346 -937.7213 -164.4210 132.9451 6.4302 67.5060 -52.9546 62.1771 -43.7231 -598.1091 -408.3909 -206.1321 -61.6250 4.9313 10.5702 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.53949999999992 AuxInfo=1/0/N:11,12,9,8,7,10,13,1,6,5,2,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:18ClO1O1O1NNC3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;;;s5;s7s8;s1s7;s8;s10s11;s2s6s7;s9;s11;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.706185 0.000000 6.756725 6.231337 0.000000 6.817698 4.703329 2.282080 0.000000 6.090043 4.974570 1.291488 1.287741 0.000000 3.089650 2.305662 7.318140 6.365192 6.222196 0.000000 2.873878 2.418899 4.832732 4.199474 3.808386 2.510949 0.000000 4.602976 4.121488 2.377440 2.382519 1.487689 4.952012 2.456252 0.000000 4.152352 2.721136 3.642978 2.778952 2.492422 3.732070 1.420525 1.402161 0.000000 1.835438 3.770733 4.992947 4.994248 4.260545 3.128599 1.420513 2.772873 2.413721 0.000000 4.068185 5.053707 2.763747 3.650233 2.495269 5.308020 2.882273 1.411353 2.461548 2.440022 0.000000 2.732817 4.898248 4.166985 4.795047 3.772996 4.537249 2.486631 2.413140 2.814963 1.413372 1.404260 0.000000 3.440946 1.269372 6.105552 5.007545 4.949216 1.375528 1.530176 3.788307 2.466297 2.678013 4.402601 3.952755 0.000000 5.027609 2.279228 4.002632 2.471086 2.722993 3.944097 2.157945 2.183284 1.094779 3.402120 3.456868 3.909713 2.571030 0.000000 4.918369 6.104619 2.427087 3.979532 2.700985 6.391557 3.974574 2.176391 3.444735 3.442727 1.092547 2.187201 5.492777 4.351782 0.000000 2.793251 5.880954 4.838622 5.772437 4.663991 5.219839 3.464914 3.413972 3.907876 2.172268 2.172804 1.093143 4.844660 5.002558 2.533869 0.000000 2.275578 3.238798 7.528498 6.865885 6.541219 1.019416 2.734186 5.156467 4.116432 2.853476 5.237943 4.240867 2.116544 4.555692 6.280267 4.738484 0.000000 4.009895 2.496732 8.146691 6.994656 6.994658 1.020091 3.423249 5.810448 4.511603 4.145655 6.273923 5.551559 2.046465 4.526425 7.363165 6.238397 1.765487 0.000000 1.1385435 0.4529847 0.3240928 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= 144 144 144 144 144 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 4278 NPrTT= 22023 LenC2= 3878 LenP2D= 13398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.30D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 143 143 143 143 143 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1063.70363099859 -1063.12797565627 0.575655342315 -1061.54239799278 1.585577663489 -1063.83632192637 -2.293923933588 -1064.01954228561 -0.183220359244 -1063.97170909586 0.047833189749 -1064.02925874921 -0.057549653345 -1064.07191160727 -0.042652858056 -1064.07238619994 -0.000474592674 -1064.07258964229 -0.000203442347 -1064.07259712654 -0.000007484249 -1064.07266846031 -0.000071333774 -1064.07266673397 0.000001726334 -1064.07266884586 -0.000002111886 -1064.07266876659 0.000000079275 -1064.07266889218 -0.000000125591 -1064.07266892907 -0.000000036893 -1064.07266893049 -0.000000001416 -1064.07266893054 -0.000000000054 -1064.07266893053 0.000000000015 -1064.07266893 20 1.061162505279e+03 -4.206269651218e+03 1.231044108337e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 939524096 MDV= 878646172 LenX= 878646172 LenY= 878623827 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34715577e+00 1.25794130e+00 1.33982290e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 -0.043456481 0.023951516 0.002281584 -0.005193727 -0.042381651 -0.056677290 0.072673255 0.064985008 -0.002559760 0.008601481 -0.097884894 -0.003251931 -0.066837616 0.027216107 0.004914170 0.003849810 0.000823259 -0.002697407 -0.000343376 -0.004656974 0.000796493 -0.010294755 0.003338589 0.000227748 0.007700776 -0.010269825 -0.002185639 0.025989228 -0.008507328 0.000472885 0.014301961 0.005103757 -0.000202974 0.001782402 0.007332901 -0.000424789 -0.004454895 0.027002699 0.053306912 -0.000512443 0.004495108 0.000266258 -0.001955401 -0.002592261 -0.000047276 -0.000690863 0.000295187 -0.000000404 0.004528299 0.009154104 0.009442988 -0.005687656 -0.007405302 -0.003661568 0.097884894 0.026245308 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1064.09796492293 -1064.09799352782 -0.000028604891 -1064.09799359516 -0.000000067337 -1064.09799351578 0.000000079374 -1064.09799365538 -0.000000139594 -1064.09799368189 -0.000000026509 -1064.09799368210 -0.000000000210 -1064.09799368210 -0.000000000009 -1064.09799368211 -0.000000000010 -1064.09799368 9 1.060157350879e+03 -4.169846459969e+03 1.213485120094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 939524096 MDV= 878646172 LenX= 878646172 LenY= 878623827 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= 11026 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.753002 -18.813859 -18.813309 -18.755233 -14.224614 -14.042229 -10.036335 -10.021823 -9.996609 -9.977786 -9.965386 -9.964901 -9.958560 -9.232121 -7.057635 -7.044186 -7.044010 -1.123613 -0.971106 -0.968584 -0.863002 -0.847459 -0.817974 -0.753212 -0.740809 -0.654415 -0.626982 -0.584898 -0.556027 -0.520682 -0.508035 -0.486046 -0.482507 -0.471504 -0.450987 -0.440192 -0.430758 -0.410189 -0.386465 -0.382784 -0.372225 -0.359075 -0.336343 -0.316901 -0.284096 -0.276424 -0.271377 -0.269254 -0.251091 -0.249517 -0.230973 -0.152634 -0.110429 -0.076135 -0.065330 -0.014902 0.041779 0.061381 0.070078 0.092655 0.097792 0.121533 0.127748 0.141372 0.154854 0.164833 0.184858 0.198013 0.223949 0.227185 0.236545 0.241346 0.265720 0.267098 0.292058 0.295410 0.303135 0.322258 0.339083 0.339984 0.347810 0.353218 0.358885 0.371976 0.386609 0.402379 0.410806 0.429143 0.456645 0.473302 0.475814 0.487077 0.507929 0.521879 0.525690 0.533094 0.557600 0.576753 0.597161 0.632130 0.635488 0.649696 0.663353 0.673467 0.690360 0.725510 0.741221 0.761396 0.768991 0.783579 0.818500 0.843821 0.860906 0.884024 0.926532 0.945525 0.953013 0.994064 1.009850 1.049351 1.089899 1.103701 1.128866 1.186707 1.282137 1.319769 1.363805 1.408249 1.534646 1.678355 1.738294 5.828425 5.864774 5.921690 8.813543 22.199339 22.469514 22.515961 22.536404 22.620254 22.652660 22.730478 31.327801 31.443177 41.435755 41.535942 41.543631 217.722185 137.016769 29.116627 29.116784 29.117550 22.046788 22.045206 15.958041 15.956092 15.953998 15.954326 15.954112 15.954429 15.952728 21.398015 20.479418 20.496583 20.497666 2.500132 2.466138 2.818163 1.967355 2.021309 2.358126 2.108663 1.746427 2.225496 1.623705 1.598688 1.807883 1.993029 1.633190 1.564490 1.699356 2.073277 2.225957 1.735329 1.358859 1.181258 1.921375 1.950572 1.434722 1.944253 1.809080 2.400390 1.903388 1.825073 1.749269 2.394102 2.589669 2.045055 2.389767 2.448443 1.682815 1.839190 2.731445 2.094388 2.771169 1.721913 2.031743 1.881053 1.456970 1.832505 1.907935 2.015346 2.333993 1.189450 1.618391 2.534422 2.069419 1.273717 1.613218 1.683608 1.386473 1.291008 1.782293 1.450030 1.893222 1.763292 1.663080 1.882280 2.388966 1.518946 1.895812 2.333122 1.832431 1.636964 2.328141 2.471128 2.294445 1.649369 2.667062 1.993291 2.783415 2.584473 2.666291 1.982572 2.824133 2.811877 2.544964 2.667071 2.294880 3.122169 2.684725 2.474753 2.521355 2.309574 2.408725 2.881516 2.663660 2.571536 2.531354 2.688192 2.798354 2.913083 2.795517 2.981973 2.964034 2.890254 2.894266 3.041283 3.291806 3.083836 2.925803 3.035757 2.712239 3.478556 3.898221 3.074066 4.873507 5.104149 5.360657 16.516710 16.572976 16.512202 34.890356 57.412129 57.406746 57.403866 57.401136 57.398311 57.396412 57.384513 80.066932 80.073715 105.851673 105.844739 105.838568 561.989049 1.060157350879D+03 PT1615.200S 2018-04-24T17:33:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O O N N C C C C C C C H H H H H 0.049672 -0.195947 -0.179259 -0.171853 0.032517 -0.605510 0.472315 0.379768 -0.510355 -0.406636 -0.361657 -0.158227 0.117454 0.311622 0.292209 0.267328 0.325709 0.340848 0.00000 -14.04223 -10.03633 -10.02182 -9.99661 -9.97779 -9.96539 -9.96490 -9.95856 -9.23212 -7.05763 -7.04419 -7.04401 -1.12361 -0.97111 -0.96858 -0.86300 -0.84746 -0.81797 -0.75321 -0.74081 -0.65441 -0.62698 -0.58490 -0.55603 -0.52068 -0.50803 -0.48605 -0.48251 -0.47150 -0.45099 -0.44019 -0.43076 -0.41019 -0.38647 -0.38278 -0.37223 -0.35908 -0.33634 -0.31690 -0.28410 -0.27642 -0.27138 -0.26925 -0.25109 -0.24952 -0.23097 -0.15263 -0.11043 -0.07614 -0.06533 -0.01490 0.04178 0.06138 0.07008 0.09265 0.09779 0.12153 0.12775 0.14137 0.15485 0.16483 0.18486 0.19801 0.22395 0.22718 0.23655 0.24135 0.26572 0.26710 0.29206 0.29541 0.30313 0.32226 0.33908 0.33998 0.34781 0.35322 0.35889 0.37198 0.38661 0.40238 0.41081 0.42914 0.45664 0.47330 0.47581 0.48708 0.50793 0.52188 0.52569 0.53309 0.55760 0.57675 0.59716 0.63213 0.63549 0.64970 0.66335 0.67347 0.69036 0.72551 0.74122 0.76140 0.76899 0.78358 0.81850 0.84382 0.86091 0.88402 0.92653 0.94552 0.95301 0.99406 1.00985 1.04935 1.08990 1.10370 1.12887 1.18671 1.28214 1.31977 1.36380 1.40825 1.53465 1.67835 1.73829 5.82843 5.86477 5.92169 8.81354 22.19934 22.46951 22.51596 22.53640 22.62025 22.65266 22.73048 31.32780 31.44318 41.43576 41.53594 41.54363 217.72219 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.75300 -18.81386 -18.81331 -18.75523 -14.22461 -14.04223 -10.03633 -10.02182 -9.99661 -9.97779 -9.96539 -9.96490 -9.95856 -9.23212 -7.05763 -7.04419 -7.04401 -1.12361 -0.97111 -0.96858 -0.86300 -0.84746 -0.81797 -0.75321 -0.74081 -0.65441 -0.62698 -0.58490 -0.55603 -0.52068 -0.50803 -0.48605 -0.48251 -0.47150 -0.45099 -0.44019 -0.43076 -0.41019 -0.38647 -0.38278 -0.37223 -0.35908 -0.33634 -0.31690 -0.28410 -0.27642 -0.27138 -0.26925 -0.25109 -0.24952 -0.23097 -0.15263 -0.11043 -0.07614 -0.06533 -0.01490 0.04178 0.06138 0.07008 0.09265 0.09779 0.12153 0.12775 0.14137 0.15485 0.16483 0.18486 0.19801 0.22395 0.22718 0.23655 0.24135 0.26572 0.26710 0.29206 0.29541 0.30313 0.32226 0.33908 0.33998 0.34781 0.35322 0.35889 0.37198 0.38661 0.40238 0.41081 0.42914 0.45664 0.47330 0.47581 0.48708 0.50793 0.52188 0.52569 0.53309 0.55760 0.57675 0.59716 0.63213 0.63549 0.64970 0.66335 0.67347 0.69036 0.72551 0.74122 0.76140 0.76899 0.78358 0.81850 0.84382 0.86091 0.88402 0.92653 0.94552 0.95301 0.99406 1.00985 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-0.11086 -0.00644 0.52285 -1.20104 -0.09874 -0.19873 -1.27442 0.29164 0.14155 -0.45918 -0.44534 0.56390 -0.08233 -0.18534 -0.41016 -0.00309 0.66579 -0.45993 -0.19831 -0.07442 0.29163 0.01030 -0.04979 0.18340 0.22818 0.33200 -0.29658 -0.01085 -0.27590 0.45125 -0.13471 0.00555 -0.06699 0.49774 -0.10879 0.00089 0.04680 -0.01909 -0.02075 0.17870 -0.02232 -0.00770 0.12898 0.18796 -0.10731 0.62662 0.00746 -0.02903 0.00457 0.33117 -0.15738 -0.00655 0.76725 0.24241 -0.11069 1.43809 -1.40732 0.74043 -0.33942 0.67291 -0.36842 -0.56865 0.95028 0.09431 0.69627 0.41878 0.50608 -0.17078 0.55436 -0.18970 0.11269 0.42899 0.14754 -0.05162 0.05032 -0.27873 -0.05321 -0.00043 -0.04666 0.03667 -0.09925 -0.04658 0.05122 0.00469 0.02628 -0.02123 -0.01063 -0.01265 -0.01055 -0.02600 -0.00264 -0.01938 -0.00966 -0.01960 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 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 0.74384 1.22400 0.97500 1.00957 1.09105 0.93640 1.78742 1.79826 1.80164 0.22829 0.22747 0.22774 0.73002 0.86762 0.90549 0.65860 0.86945 0.95390 1.13253 0.85918 0.97372 0.86205 1.28064 1.05199 1.04204 0.44889 0.23396 0.38182 1.13277 0.85881 0.99211 0.93045 1.08667 1.14943 1.04795 0.29873 0.33227 0.37163 1.13278 0.85880 0.99386 0.93006 1.36298 0.87963 1.03934 0.44303 0.18186 0.36303 1.15966 0.83047 0.89523 0.64457 0.99372 0.95126 0.96365 0.16636 0.06658 0.30582 1.15913 0.83125 0.82638 0.73686 0.97157 1.01628 1.15471 0.19799 0.22099 0.50708 1.17436 0.81390 0.75366 0.47009 0.91152 0.88818 0.79911 -0.09713 -0.30706 0.20457 1.17438 0.81396 0.76777 0.35671 0.80722 0.93197 0.84031 -0.07655 -0.23696 0.21630 1.17438 0.81391 0.75705 0.61523 0.89632 0.99115 0.72257 0.12058 0.18801 0.18407 1.17453 0.81380 0.74548 0.74962 0.78284 0.91933 0.81260 0.04516 0.00823 0.23658 1.17440 0.81404 0.75949 0.56217 0.94774 0.92253 0.73973 0.13738 0.09815 0.20106 1.17437 0.81408 0.75573 0.51871 0.89422 0.94897 0.77635 -0.07151 0.13460 0.21636 1.17454 0.81406 0.79080 0.22086 0.85852 0.87547 0.74969 0.08628 0.08559 0.15868 0.49453 0.16360 0.50445 0.19695 0.50898 0.22122 0.48332 0.19345 0.48619 0.16823 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O O N N C C C C C C C H H H H H -0.035759 -0.266817 -0.200815 -0.185341 0.022682 -0.622233 0.388798 0.404881 -0.463277 -0.288178 -0.356671 -0.161886 0.185527 0.341863 0.298607 0.269802 0.323237 0.345580 0.00000 -1.85956448e+00 1.70736565e+00 5.69141506e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7265 4.3397 1.4466 6.5777 -83.3673 -86.2734 -81.4357 4.7490 -0.4368 -1.0039 0.3249 -2.5812 2.2564 4.7490 -0.4368 -1.0039 -98.8020 28.9211 -47.0359 16.9959 -11.6117 13.6191 13.0641 -9.8532 -9.7570 1.4617 -2481.8595 -1161.6594 -193.4293 171.2500 213.7649 63.1659 -62.9233 233.1623 -66.4066 -603.6211 -441.7194 -224.7016 -45.5191 76.2565 20.2857 0 -1064.0979937 5.526E-9 5.567E-6 0.2415321,-1.9190938,1.6775617,3.5307988,-0.3247803,-0.746393 C01 [X(C7H5Cl1N2O3)] -1.8595645 1.7073656 0.5691415 @ -0.000001536 -0.000016196 0.000003642 0.000001457 0.000011816 0.000001808 -0.000002780 -0.000001897 -0.000005595 -0.000000144 -0.000009458 -0.000007340 0.000002565 0.000014353 -0.000004342 -0.000003457 0.000007096 0.000011554 -0.000003615 0.000007891 0.000002805 -0.000006292 -0.000003037 -0.000000726 0.000006052 -0.000004975 -0.000005733 -0.000006991 0.000002863 0.000003289 0.000001737 0.000001271 -0.000002105 0.000004233 -0.000002714 0.000001689 0.000005959 -0.000013532 -0.000003852 -0.000000470 0.000000929 -0.000001638 -0.000001885 0.000000963 -0.000000755 -0.000000102 -0.000000234 0.000003332 0.000004464 0.000003707 -0.000000063 0.000000805 0.000001156 0.000004030 195.53949999999992 AuxInfo=1/0/N:11,12,9,8,7,10,13,1,6,5,2,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:18ClO1O1O1NNC3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;;;s5;s7s8;s1s7;s8;s10s11;s2s6s7;s9;s11;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000286562 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H5ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.53949999999992 0 1 AuxInfo=1/0/N:11,12,9,8,7,10,13,1,6,5,2,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:18ClO1O1O1NNC3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;;;s5;s7s8;s1s7;s8;s10s11;s2s6s7;s9;s11;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31250.inp" -scrdir="/scratch/" chk=000286562-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 000286562 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 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 (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| 0.000061 0.000022 0.108526 0.025698 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.226584e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 832.1060089444 148 344 148 51 51 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.53949999999992 AuxInfo=1/0/N:11,12,9,8,7,10,13,1,6,5,2,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:18ClO1O1O1NNC3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;;;s5;s7s8;s1s7;s8;s10s11;s2s6s7;s9;s11;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.706185 0.000000 6.756726 6.231337 0.000000 6.817698 4.703328 2.282080 0.000000 6.090043 4.974570 1.291489 1.287741 0.000000 3.089650 2.305662 7.318141 6.365191 6.222196 0.000000 2.873878 2.418899 4.832732 4.199473 3.808386 2.510949 0.000000 4.602977 4.121488 2.377440 2.382518 1.487689 4.952012 2.456253 0.000000 4.152352 2.721135 3.642978 2.778952 2.492422 3.732070 1.420525 1.402162 0.000000 1.835438 3.770732 4.992947 4.994247 4.260545 3.128599 1.420513 2.772873 2.413720 0.000000 4.068185 5.053706 2.763747 3.650233 2.495270 5.308019 2.882273 1.411353 2.461547 2.440022 0.000000 2.732818 4.898247 4.166985 4.795047 3.772996 4.537250 2.486631 2.413140 2.814962 1.413373 1.404260 0.000000 3.440946 1.269371 6.105553 5.007545 4.949216 1.375528 1.530177 3.788307 2.466297 2.678012 4.402601 3.952755 0.000000 5.027609 2.279228 4.002633 2.471086 2.722993 3.944097 2.157945 2.183284 1.094779 3.402119 3.456867 3.909713 2.571030 0.000000 4.918369 6.104619 2.427087 3.979532 2.700985 6.391557 3.974573 2.176390 3.444734 3.442727 1.092548 2.187201 5.492776 4.351782 0.000000 2.793251 5.880953 4.838622 5.772436 4.663991 5.219838 3.464913 3.413971 3.907875 2.172268 2.172804 1.093142 4.844660 5.002558 2.533869 0.000000 2.275578 3.238798 7.528499 6.865885 6.541219 1.019417 2.734186 5.156468 4.116432 2.853476 5.237943 4.240868 2.116545 4.555692 6.280268 4.738484 0.000000 4.009895 2.496733 8.146691 6.994656 6.994658 1.020091 3.423249 5.810448 4.511603 4.145655 6.273923 5.551559 2.046465 4.526425 7.363164 6.238396 1.765487 0.000000 C7H5ClN2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.53949999999992 AuxInfo=1/0/N:11,12,9,8,7,10,13,1,6,5,2,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:18ClO1O1O1NNC3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;;;s5;s7s8;s1s7;s8;s10s11;s2s6s7;s9;s11;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 1.1385438 0.4529847 0.3240928 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= 4278 NPrTT= 22023 LenC2= 3878 LenP2D= 13398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.30D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 143 143 143 143 143 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1063.69988189898 -1062.79746424127 0.902417657713 -1063.43795382148 -0.640489580208 -1061.88784341381 1.550110407672 -1063.96976127977 -2.081917865959 -1063.75627562317 0.213485656598 -1063.97433857198 -0.218062948815 -1064.09346326677 -0.119124694792 -1064.09445977316 -0.000996506387 -1064.09793687532 -0.003477102160 -1064.09806871477 -0.000131839447 -1064.09807650409 -0.000007789319 -1064.09807901723 -0.000002513143 -1064.09803612496 0.000042892272 -1064.09803598562 0.000000139343 -1064.09803607446 -0.000000088846 -1064.09803614629 -0.000000071823 -1064.09803631596 -0.000000169673 -1064.09803632604 -0.000000010083 -1064.09803632678 -0.000000000736 -1064.09803632678 0.000000000000 -1064.09803632679 -0.000000000014 -1064.09803633 22 1.060157155581e+03 -4.169846001428e+03 1.213484800576e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532065. IVT= 86314 IEndB= 86314 NGot= 939524096 MDV= 878645932 LenX= 878645932 LenY= 878623587 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= 11026 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62451378. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 8.68D-15 1.75D-09 XBig12= 4.54D+02 1.48D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 8.68D-15 1.75D-09 XBig12= 4.70D+02 3.97D+00. 54 vectors produced by pass 2 Test12= 8.68D-15 1.75D-09 XBig12= 1.57D+00 1.46D-01. 54 vectors produced by pass 3 Test12= 8.68D-15 1.75D-09 XBig12= 2.51D-03 7.36D-03. 52 vectors produced by pass 4 Test12= 8.68D-15 1.75D-09 XBig12= 6.00D-07 1.18D-04. 17 vectors produced by pass 5 Test12= 8.68D-15 1.75D-09 XBig12= 5.23D-11 1.07D-06. 2 vectors produced by pass 6 Test12= 8.68D-15 1.75D-09 XBig12= 1.59D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 287 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.838 -2.187 129.009 0.399 -0.067 41.644 343.370 -13.831 337.052 1.397 -0.958 59.651 (Enter /mnt/data/applications/G09/g09/l716.exe) PT621.200S 2018-04-24T17:35:47.000+02:00 -100.75299 -18.81386 -18.81331 -18.75525 -14.22461 -14.04223 -10.03634 -10.02184 -9.99662 -9.97780 -9.96540 -9.96491 -9.95858 -9.23211 -7.05763 -7.04418 -7.04400 -1.12361 -0.97111 -0.96858 -0.86301 -0.84746 -0.81798 -0.75322 -0.74081 -0.65442 -0.62699 -0.58491 -0.55603 -0.52068 -0.50804 -0.48605 -0.48251 -0.47151 -0.45099 -0.44020 -0.43076 -0.41020 -0.38647 -0.38279 -0.37223 -0.35908 -0.33635 -0.31690 -0.28410 -0.27643 -0.27138 -0.26926 -0.25109 -0.24952 -0.23098 -0.15264 -0.11044 -0.07614 -0.06534 -0.01491 0.04177 0.06138 0.07007 0.09264 0.09779 0.12153 0.12774 0.14136 0.15484 0.16479 0.18480 0.19800 0.22392 0.22700 0.23653 0.24129 0.26569 0.26702 0.29205 0.29543 0.30315 0.32224 0.33909 0.33998 0.34780 0.35315 0.35873 0.37192 0.38657 0.40236 0.41082 0.42915 0.45666 0.47327 0.47579 0.48707 0.50794 0.52188 0.52568 0.53307 0.55760 0.57679 0.59720 0.63215 0.63549 0.64972 0.66336 0.67350 0.69034 0.72549 0.74120 0.76142 0.76897 0.78358 0.81849 0.84379 0.86090 0.88402 0.92652 0.94548 0.95299 0.99403 1.00980 1.04926 1.08979 1.10360 1.12883 1.18665 1.28204 1.31978 1.36384 1.40826 1.53464 1.67837 1.73831 5.82846 5.86476 5.92167 8.81356 22.19933 22.46950 22.51595 22.53639 22.62024 22.65264 22.73046 31.32780 31.44318 41.43576 41.53593 41.54363 217.72219 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O O N N C C C C C C C H H H H H -0.035737 -0.266777 -0.200824 -0.185333 0.022674 -0.622212 0.388687 0.405066 -0.463351 -0.288138 -0.356799 -0.161911 0.185515 0.341888 0.298645 0.269804 0.323224 0.345580 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 O O O N N C C C C C C C -0.035737 -0.266777 -0.200824 -0.185333 0.022674 0.046591 0.388687 0.405066 -0.121463 -0.288138 -0.058154 0.107893 0.185515 0.00000 2.09871208e+00 -1.51307519e+00 5.94226123e-02 1.69837981e+02 -2.18719749e+00 1.29008933e+02 3.99152729e-01 -6.65704807e-02 4.16435422e+01 0.0020 0.0023 0.0028 2.9756 8.7567 11.4607 20.5057 49.6979 81.4736 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 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 20.1214 49.6917 81.4719 149.6977 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