Gaussian 09 GINC-KIMIK2029 CBGUSER 000097122 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 202.98569999999995 0 1 AuxInfo=1/0/N:9,10,11,12,8,1,2,7,6,5,4,3/E:(3,4)(6,7)(9,10)/CRV:3.3,4.3,5.3,8.2,9.2,10.2/rA:18ClClONN2N2N2C3CCC3C3HHHHHH/rB:;;s3;;;;s4s5s6;s4;s3;s1s6s7;s2s5s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6150.inp" -scrdir="/scratch/" chk=000097122.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000097122 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 2 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 (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 3 4 4 5 5 6 6 7 7 9 9 9 10 10 10 11 12 4 10 8 9 8 12 8 11 11 12 13 14 15 16 17 18 1.7081 1.7079 1.3975 1.426 1.4022 1.4537 1.3471 1.3428 1.3471 1.3428 1.3427 1.3427 1.0951 1.095 1.0954 1.0963 1.0932 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 8 8 8 11 4 4 5 4 4 4 13 13 14 3 3 3 16 16 17 1 1 6 2 2 5 3 4 4 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 10 8 9 9 12 11 12 5 6 6 13 14 15 14 15 15 16 17 18 17 18 18 6 7 7 5 7 7 107.2149 121.8287 113.7588 122.1486 113.7251 113.7224 113.3773 117.0416 117.0439 125.9145 110.9727 110.6437 110.7342 108.9859 107.3203 108.0725 112.9218 111.0779 107.2855 110.8692 107.2916 107.081 116.6882 116.6783 126.6335 116.6868 116.686 126.6272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 4 4 4 3 3 9 9 3 3 3 8 8 8 12 12 8 8 11 11 8 8 12 12 11 11 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 4 4 10 10 10 8 8 8 8 9 9 9 9 9 9 8 8 12 12 8 8 11 11 11 11 12 12 8 9 16 17 18 5 6 5 6 13 14 15 13 14 15 4 6 2 7 4 5 1 7 1 6 2 5 60.006 -103.2349 36.1793 -89.0951 154.1859 18.1643 -161.835 -179.9977 0.003 -143.6309 95.2554 -24.5516 53.1885 -67.9251 172.2678 179.9893 -0.0115 -179.9985 0.0217 -179.9869 0.0139 179.9837 -0.0271 -179.9755 0.0353 179.9878 -0.0324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 83 108 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= 21178 LenC2= 3868 LenP2D= 12984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.31D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00603 0.01288 0.01435 0.02330 0.02353 0.02447 0.02463 0.03695 0.06797 0.07004 0.07617 0.07864 0.10220 0.10799 0.14362 0.15488 0.15917 0.16248 0.16335 0.17251 0.19801 0.22840 0.24883 0.25000 0.25005 0.25085 0.25806 0.27606 0.30943 0.33977 0.34119 0.34292 0.34371 0.34616 0.34853 0.34938 0.35537 0.36527 0.38693 0.44416 0.48710 0.50422 0.51600 0.55574 0.56386 0.56669 0.58800 RFO step: Lambda=-2.81859580D-07. 1 2 3 0.00167484 0.00000250 0.00000000 0.00000240 0.00000070 0.00000070 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 A28 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 3.41045 3.41078 2.72507 2.81781 2.58296 2.76950 2.61681 2.53511 2.62220 2.53240 2.57070 2.57004 2.07816 2.08468 2.08732 2.08842 2.08240 2.08044 1.93940 2.06715 1.98129 2.18957 1.98928 1.99374 1.96109 2.07450 2.04695 2.16131 1.88720 1.91490 1.91844 1.92173 1.91510 1.90644 1.93221 1.91632 1.80520 1.94594 1.92881 1.93065 2.03238 2.02286 2.22794 2.02978 2.02054 2.23285 1.44322 -1.99915 0.97534 -1.18068 3.04158 -0.22442 2.94724 -3.02602 0.14565 -3.05668 1.13028 -0.96643 -0.24061 -2.33684 1.84963 -3.12588 -0.01646 -3.13913 0.00652 3.12134 0.01146 -3.14002 0.00481 3.13141 -0.01341 -3.13040 0.00715 -0.00006 -0.00007 -0.00022 0.00011 0.00009 0.00000 -0.00010 0.00004 -0.00002 0.00003 0.00003 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00007 0.00011 -0.00004 0.00004 0.00001 0.00000 -0.00004 0.00004 0.00001 -0.00006 0.00005 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00005 0.00003 0.00003 0.00001 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00000 0.00000 0.00002 0.00000 0.00003 0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00026 -0.00029 -0.00042 0.00022 0.00036 0.00014 -0.00031 0.00014 -0.00009 0.00014 0.00008 0.00003 -0.00008 0.00014 0.00008 -0.00001 0.00007 0.00010 0.00008 -0.00051 0.00060 -0.00028 0.00020 0.00017 0.00012 -0.00019 0.00027 -0.00008 0.00001 0.00032 -0.00008 -0.00020 0.00005 -0.00009 -0.00005 -0.00005 -0.00022 0.00036 0.00020 -0.00028 0.00018 0.00004 -0.00022 0.00012 0.00008 -0.00019 0.00120 0.00054 0.00234 0.00195 0.00242 -0.00059 -0.00041 0.00000 0.00018 0.00083 0.00089 0.00085 0.00009 0.00015 0.00010 0.00002 -0.00016 0.00028 0.00050 -0.00050 -0.00031 -0.00005 0.00056 0.00033 -0.00028 -0.00008 -0.00030 -0.00006 -0.00006 -0.00043 0.00032 -0.00002 -0.00013 -0.00005 -0.00005 0.00000 -0.00009 0.00004 0.00000 0.00003 0.00001 -0.00006 -0.00003 -0.00001 -0.00009 -0.00010 0.00023 0.00035 -0.00008 0.00000 -0.00011 -0.00001 0.00004 -0.00013 0.00009 -0.00043 0.00023 -0.00010 0.00015 0.00002 0.00012 -0.00003 -0.00022 -0.00010 0.00007 0.00010 0.00016 -0.00007 -0.00001 0.00008 0.00002 0.00003 -0.00005 -0.00007 0.00153 -0.00012 -0.00004 -0.00007 0.00015 0.00026 -0.00175 -0.00163 0.00120 0.00114 0.00091 0.00300 0.00294 0.00271 -0.00017 -0.00030 0.00004 0.00003 0.00022 0.00034 0.00000 -0.00012 -0.00024 -0.00011 0.00015 0.00016 -0.00032 -0.00035 -0.00084 0.00054 0.00034 0.00001 -0.00036 0.00009 -0.00010 0.00005 0.00011 0.00002 -0.00005 0.00014 0.00002 -0.00004 0.00006 0.00002 -0.00002 -0.00027 0.00095 -0.00036 0.00020 0.00006 0.00011 -0.00015 0.00014 0.00000 -0.00042 0.00055 -0.00018 -0.00005 0.00006 0.00003 -0.00008 -0.00027 -0.00032 0.00043 0.00030 -0.00012 0.00011 0.00003 -0.00014 0.00014 0.00011 -0.00024 0.00113 0.00207 0.00222 0.00191 0.00235 -0.00044 -0.00015 -0.00174 -0.00145 0.00204 0.00203 0.00176 0.00309 0.00309 0.00281 -0.00015 -0.00046 0.00032 0.00053 -0.00028 0.00003 -0.00005 0.00044 0.00009 -0.00039 0.00007 -0.00014 3.41013 3.41043 2.72422 2.81835 2.58330 2.76951 2.61646 2.53520 2.62210 2.53245 2.57081 2.57007 2.07811 2.08482 2.08734 2.08837 2.08247 2.08046 1.93938 2.06688 1.98224 2.18920 1.98949 1.99380 1.96120 2.07435 2.04709 2.16132 1.88678 1.91546 1.91826 1.92167 1.91516 1.90647 1.93213 1.91605 1.80488 1.94637 1.92911 1.93054 2.03249 2.02289 2.22780 2.02992 2.02065 2.23261 1.44436 -1.99707 0.97756 -1.17877 3.04392 -0.22486 2.94710 -3.02776 0.14419 -3.05464 1.13231 -0.96468 -0.23752 -2.33375 1.85244 -3.12603 -0.01692 -3.13882 0.00705 3.12106 0.01148 -3.14006 0.00525 3.13150 -0.01380 -3.13033 0.00700 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000218 0.000043 0.006909 0.001675 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.358667e-07 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 3 4 4 5 5 6 6 7 7 9 9 9 10 10 10 11 12 4 10 8 9 8 12 8 11 11 12 13 14 15 16 17 18 1.8047 1.8049 1.442 1.4911 1.3668 1.4656 1.3848 1.3415 1.3876 1.3401 1.3604 1.36 1.0997 1.1032 1.1046 1.1051 1.102 1.1009 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 4 3 3 8 8 8 11 4 4 5 4 4 4 13 13 14 3 3 3 16 16 17 1 1 6 2 2 5 3 4 4 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 10 8 9 9 12 11 12 5 6 6 13 14 15 14 15 15 16 17 18 17 18 18 6 7 7 5 7 7 111.1194 118.439 113.5196 125.453 113.9776 114.2331 112.3619 118.86 117.2816 123.8341 108.1285 109.7158 109.9185 110.107 109.7269 109.2309 110.7074 109.797 103.4304 111.4943 110.5126 110.6184 116.447 115.9012 127.6515 116.2981 115.7685 127.9331 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 4 4 4 3 3 9 9 3 3 3 8 8 8 12 12 8 8 11 11 8 8 12 12 11 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 4 4 10 10 10 8 8 8 8 9 9 9 9 9 9 8 8 12 12 8 8 11 11 11 11 12 8 9 16 17 18 5 6 5 6 13 14 15 13 14 15 4 6 2 7 4 5 1 7 1 6 2 82.6907 -114.5427 55.8831 -67.6482 174.2694 -12.8582 168.8647 -173.3779 8.345 -175.1349 64.7603 -55.3726 -13.7862 -133.891 105.9761 -179.0996 -0.9431 -179.859 0.3737 178.8399 0.6564 -179.9098 0.2757 179.4165 -0.7681 -179.3589 -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 0 202.98569999999995 AuxInfo=1/0/N:9,10,11,12,8,1,2,7,6,5,4,3/E:(3,4)(6,7)(9,10)/CRV:3.3,4.3,5.3,8.2,9.2,10.2/rA:18ClClONN2N2N2C3CCC3C3HHHHHH/rB:;;s3;;;;s4s5s6;s4;s3;s1s6s7;s2s5s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.202356 0.000000 6.205908 5.174277 0.000000 4.948297 4.948199 1.397512 0.000000 4.389139 2.603876 2.777421 2.344921 0.000000 2.603983 4.389100 3.623347 2.344911 2.399667 0.000000 2.603801 2.603795 4.973443 4.092621 2.399434 2.399456 0.000000 3.827075 3.827027 2.446679 1.402230 1.347140 1.347093 2.690390 0.000000 5.168030 6.285989 2.388177 1.453730 3.699000 2.788446 5.019443 2.499797 0.000000 6.353388 5.035454 1.425960 2.272876 2.956150 3.957403 5.003449 2.863719 3.200075 0.000000 1.708079 3.819963 4.684764 3.537847 2.681060 1.342754 1.342696 2.252341 4.130205 4.845303 0.000000 3.820027 1.707944 4.108987 3.537922 1.342793 2.681156 1.342706 2.252448 4.752219 4.123542 2.244187 0.000000 4.797134 6.531714 3.254224 2.110026 4.043552 2.699233 4.999479 2.778122 1.095107 4.185835 3.979865 4.931235 0.000000 5.024857 6.602019 2.949486 2.105853 4.098049 2.886967 5.150625 2.869145 1.094950 3.306262 4.168650 5.028857 1.782803 0.000000 6.253900 7.050671 2.466532 2.107319 4.449321 3.860831 6.020508 3.400824 1.095408 3.408405 5.197471 5.620315 1.764496 1.772852 0.000000 5.899654 5.390994 2.110165 2.400563 3.277743 3.659399 4.914256 2.879240 2.987439 1.096253 4.567362 4.287774 3.990621 2.731427 3.351670 0.000000 6.264904 4.148381 2.085618 2.786507 2.501091 4.052231 4.539100 2.896727 3.978843 1.093232 4.672141 3.510365 4.849757 4.119868 4.331415 1.802997 0.000000 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0.00036 0.00047 0.01341 0.03011 -0.01134 -0.00052 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74384 1.22400 0.97486 1.00907 1.10292 0.89043 1.79598 1.79180 1.80065 0.22699 0.22735 0.22733 0.84703 0.79334 0.89809 0.76129 0.67872 0.91572 0.74384 1.22400 0.97485 1.00912 1.10270 0.89111 1.80198 1.78538 1.80106 0.22652 0.22784 0.22729 0.92343 0.71176 0.90344 0.88106 0.54986 0.92345 1.13251 0.85912 0.96583 0.92110 1.13724 1.13793 1.10470 0.35524 0.28587 0.26841 1.15924 0.83100 0.83229 0.68931 0.89942 0.89468 1.23480 0.06840 0.03659 0.40913 1.15966 0.83034 0.88637 0.70569 1.00937 1.05072 0.90658 0.01882 0.11305 0.28969 1.15964 0.83038 0.88420 0.70468 0.94447 1.12154 0.90650 -0.09708 0.23309 0.28562 1.15969 0.83036 0.88907 0.69238 1.14224 0.91370 0.90514 0.23369 -0.15976 0.28026 1.17431 0.81428 0.78453 0.20941 0.86768 0.89258 0.81828 -0.06283 0.15931 0.18634 1.17420 0.81437 0.73808 0.68508 0.94725 0.79738 0.96939 0.19772 0.08958 0.21499 1.17427 0.81431 0.75081 0.66875 0.99199 0.95620 0.72845 0.22508 0.17800 0.06303 1.17431 0.81422 0.78304 0.45281 0.89083 0.88625 0.80902 0.17014 0.10070 0.21354 1.17431 0.81423 0.78322 0.44844 0.90204 0.87553 0.80861 0.23786 0.03195 0.21930 0.50929 0.22661 0.51411 0.24824 0.50870 0.23654 0.51651 0.26549 0.51330 0.21816 0.51541 0.24345 -3.4164 -1.2652 -1.6756 4.0100 -84.5497 -84.4135 -80.3690 3.1499 5.6707 -3.5975 -1.4390 -1.3028 2.7417 3.1499 5.6707 -3.5975 -113.1599 -5.8165 8.0271 -33.0835 -14.5262 -7.6799 -28.1438 -2.6282 1.8778 8.7671 -2145.6389 -1442.4265 -179.0248 4.4053 36.9467 23.1743 -25.3238 4.2320 -18.0378 -550.7719 -371.0352 -269.4929 -26.4157 1.5415 0.8762 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.98569999999995 AuxInfo=1/0/N:9,10,11,12,8,1,2,7,6,5,4,3/E:(3,4)(6,7)(9,10)/CRV:3.3,4.3,5.3,8.2,9.2,10.2/rA:18ClClONN2N2N2C3CCC3C3HHHHHH/rB:;;s3;;;;s4s5s6;s4;s3;s1s6s7;s2s5s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.375051 0.000000 6.329314 5.195923 0.000000 5.035609 5.052581 1.442043 0.000000 4.514283 2.683813 2.736649 2.369172 0.000000 2.684614 4.508388 3.664904 2.352112 2.445968 0.000000 2.693042 2.691020 4.977808 4.113702 2.427441 2.423547 0.000000 3.957760 3.952830 2.413518 1.366845 1.384759 1.387608 2.747082 0.000000 5.315016 6.424194 2.431892 1.465557 3.754649 2.858680 5.096901 2.517928 0.000000 7.003689 5.205982 1.491119 2.419185 3.099854 4.428379 5.416268 3.141987 3.445042 0.000000 1.804732 3.924487 4.699378 3.537279 2.709652 1.340089 1.360355 2.290802 4.195637 5.324859 0.000000 3.925454 1.804905 4.071987 3.546286 1.341522 2.703593 1.360009 2.286283 4.802866 4.372159 2.260077 0.000000 4.500090 6.540063 3.357694 2.088105 3.988956 2.379329 4.789056 2.614300 1.099715 4.302061 3.678643 4.795145 0.000000 6.109492 7.093571 2.734814 2.110845 4.427722 3.702066 5.900911 3.292591 1.103165 3.373147 5.024494 5.540458 1.805673 0.000000 5.871703 6.902316 2.666405 2.114450 4.279775 3.509419 5.665805 3.145820 1.104560 3.934104 4.796202 5.340939 1.802620 1.799923 0.000000 7.158572 5.955110 2.147128 2.661833 3.766112 4.624991 5.873233 3.528360 3.343813 1.105143 5.611806 4.984687 4.148826 2.947773 3.996803 0.000000 6.639491 4.272723 2.133258 2.739861 2.516108 4.253807 4.769400 2.964190 4.017638 1.101961 4.908412 3.636916 4.696896 4.098351 4.611214 1.824309 0.000000 8.008903 5.758084 2.048911 3.310478 3.901205 5.416010 6.300580 4.085600 4.221584 1.100923 6.296603 5.158151 5.181534 4.095597 4.499822 1.812747 1.811288 0.000000 0.7580775 0.5412551 0.3229539 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= 141 141 141 141 141 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 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= 21178 LenC2= 3830 LenP2D= 12786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.61D-03 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= 141 141 141 141 141 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1407.37572532302 -1407.44950349515 -0.073778172138 -1407.55667975358 -0.107176258423 -1407.54464428843 0.012035465149 -1407.59120506933 -0.046560780903 -1407.59604067947 -0.004835610135 -1407.59640240564 -0.000361726174 -1407.59654981937 -0.000147413733 -1407.59655210707 -0.000002287697 -1407.59662374695 -0.000071639876 -1407.59662386922 -0.000000122270 -1407.59662388124 -0.000000012021 -1407.59662403553 -0.000000154291 -1407.59662404527 -0.000000009738 -1407.59662404553 -0.000000000256 -1407.59662404556 -0.000000000032 -1407.59662404554 0.000000000015 -1407.59662405 17 1.403898400397e+03 -5.110210992537e+03 1.406009171431e+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. -1.34411343e+00 -4.97773200e-01 -6.59239654e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 8 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 0.027641344 -0.033441954 -0.006600648 0.015741358 0.040864980 0.001592966 -0.007221652 0.005133076 0.018962824 0.033816549 -0.022643980 0.012453490 0.007229505 0.023612376 0.000011625 0.009142768 -0.020500938 -0.001984593 0.016415927 0.001594170 -0.002029076 -0.055706814 -0.001753280 0.009135308 -0.001558211 -0.010167934 0.000685879 -0.012594510 0.026036003 -0.032356624 -0.020711573 0.009811752 0.005659604 -0.018900366 -0.015969528 0.000530427 0.004938622 -0.001897945 0.000618220 0.000942420 -0.006505621 -0.006500977 -0.002846475 0.007009261 0.002035286 0.002595357 -0.005538285 -0.002525615 0.008153888 0.002389455 -0.000795455 -0.007078137 0.001968390 0.001107360 0.055706814 0.016208055 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1407.62092025549 -1407.62094769900 -0.000027443507 -1407.62094743892 0.000000260084 -1407.62094784374 -0.000000404820 -1407.62094784864 -0.000000004899 -1407.62094785223 -0.000000003592 -1407.62094785235 -0.000000000121 -1407.62094785239 -0.000000000039 -1407.62094785239 -0.000000000004 -1407.62094785 9 1.403050399166e+03 -5.064205751760e+03 1.383705823666e+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 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 -100.723184 -100.722576 -18.836804 -14.113157 -14.045673 -14.044235 -14.042236 -10.052644 -10.052553 -10.052118 -9.959600 -9.954403 -9.202175 -9.201570 -7.028279 -7.027663 -7.014722 -7.014146 -7.012968 -7.012349 -1.030088 -0.987717 -0.889658 -0.882882 -0.827423 -0.786930 -0.784662 -0.696724 -0.660330 -0.618068 -0.587592 -0.551652 -0.517474 -0.469954 -0.466107 -0.443036 -0.434662 -0.411382 -0.409298 -0.398121 -0.387466 -0.360596 -0.355842 -0.343551 -0.337475 -0.291207 -0.283969 -0.282042 -0.276060 -0.262886 -0.250031 -0.248024 -0.231406 -0.103983 -0.088412 -0.044113 -0.027642 -0.001889 0.031934 0.053729 0.071177 0.089549 0.122292 0.132230 0.136392 0.146088 0.156341 0.158862 0.167910 0.186402 0.192927 0.220687 0.226096 0.236403 0.241064 0.250109 0.265312 0.284396 0.301773 0.305008 0.315856 0.332376 0.345762 0.357287 0.373643 0.389616 0.396383 0.455362 0.462254 0.512613 0.532346 0.537795 0.559441 0.570984 0.579746 0.587444 0.610413 0.621725 0.642963 0.674817 0.692543 0.695028 0.706452 0.710622 0.722605 0.739232 0.763270 0.772069 0.782514 0.841050 0.860556 0.875679 0.914620 0.925596 0.980615 1.008721 1.055123 1.076435 1.088418 1.116740 1.121774 1.143151 1.163283 1.296997 1.340396 1.407833 1.435141 1.638853 5.851986 5.864044 5.871799 5.881891 5.886503 5.892761 8.745238 8.869085 22.351426 22.394437 22.399410 22.494137 22.527278 31.418194 31.450382 31.479124 31.503302 41.459162 217.640054 217.783222 137.016769 137.016769 29.118371 22.046914 22.044901 22.044849 22.045136 15.956884 15.956867 15.956915 15.958002 15.956805 21.398091 21.398079 20.478375 20.478379 20.496974 20.496935 20.498918 20.498933 2.287913 1.922594 2.147487 2.169620 2.195290 2.785512 2.882106 1.726740 1.676489 2.320937 2.047315 1.704101 1.807016 1.449020 1.493120 2.072772 1.269491 1.359760 1.839848 1.320723 1.288523 1.577747 1.417587 2.048781 2.002899 2.340862 2.426290 2.348459 2.252902 2.231461 2.093803 2.091470 2.062699 2.005750 2.076363 3.135860 3.034908 2.930402 2.361809 2.037369 1.687873 1.355471 1.440336 1.856758 1.046629 1.000344 1.254234 1.626503 1.437536 2.087210 1.607958 1.709721 1.451232 1.187364 1.342076 1.706199 1.625577 1.899069 1.915093 2.324019 1.501898 1.498490 2.469006 1.445222 2.840441 2.531225 2.367900 2.567189 3.625639 3.888890 2.130573 2.370693 2.698125 2.593170 2.455106 2.282159 2.369358 2.363102 2.511652 2.984727 2.162463 3.144119 2.956788 2.888260 2.861559 2.598139 2.713654 2.512660 2.538342 2.663385 2.594179 2.899570 2.403518 2.878767 3.000071 2.645886 2.572081 2.753288 2.795342 3.031646 2.730701 3.087214 3.128572 3.934344 4.029588 4.211357 4.204369 5.270540 16.517469 16.516065 16.516451 16.578145 16.518133 16.579353 34.835474 34.905912 57.394146 57.400125 57.400974 57.392149 57.393152 80.070301 80.074601 80.071235 80.069153 105.844488 561.865954 562.022832 1.403050399166D+03 PT1352.400S 2017-06-28T18:02:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl O N N N N C C C C C H H H H H H 0.090596 0.091316 -0.167952 -0.054867 0.029726 0.026957 0.113243 0.156102 -0.628050 -0.550899 -0.294862 -0.295512 0.264106 0.237653 0.254762 0.218002 0.268543 0.241134 0.00000 -14.04423 -14.04224 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1.40783 1.43514 1.63885 5.85199 5.86404 5.87180 5.88189 5.88650 5.89276 8.74524 8.86908 22.35143 22.39444 22.39941 22.49414 22.52728 31.41819 31.45038 31.47912 31.50330 41.45916 217.64005 217.78322 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|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 -100.72318 -100.72258 -18.83680 -14.11316 -14.04567 -14.04423 -14.04224 -10.05264 -10.05255 -10.05212 -9.95960 -9.95440 -9.20218 -9.20157 -7.02828 -7.02766 -7.01472 -7.01415 -7.01297 -7.01235 -1.03009 -0.98772 -0.88966 -0.88288 -0.82742 -0.78693 -0.78466 -0.69672 -0.66033 -0.61807 -0.58759 -0.55165 -0.51747 -0.46995 -0.46611 -0.44304 -0.43466 -0.41138 -0.40930 -0.39812 -0.38747 -0.36060 -0.35584 -0.34355 -0.33747 -0.29121 -0.28397 -0.28204 -0.27606 -0.26289 -0.25003 -0.24802 -0.23141 -0.10398 -0.08841 -0.04411 -0.02764 -0.00189 0.03193 0.05373 0.07118 0.08955 0.12229 0.13223 0.13639 0.14609 0.15634 0.15886 0.16791 0.18640 0.19293 0.22069 0.22610 0.23640 0.24106 0.25011 0.26531 0.28440 0.30177 0.30501 0.31586 0.33238 0.34576 0.35729 0.37364 0.38962 0.39638 0.45536 0.46225 0.51261 0.53235 0.53780 0.55944 0.57098 0.57975 0.58744 0.61041 0.62173 0.64296 0.67482 0.69254 0.69503 0.70645 0.71062 0.72260 0.73923 0.76327 0.77207 0.78251 0.84105 0.86056 0.87568 0.91462 0.92560 0.98062 1.00872 1.05512 1.07643 1.08842 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0.02764 -0.17938 0.53785 0.55819 -0.13003 0.14505 0.23442 0.05443 -0.21380 -0.44154 -0.69088 -0.48186 0.08851 0.09267 0.23299 0.39166 -0.07813 -0.27521 -0.53124 0.39360 -0.06903 0.03580 0.01023 0.12112 0.30090 0.05406 0.06295 -0.02238 0.01356 -0.05806 -0.09152 -0.46226 -0.06248 -0.93051 -0.27213 -1.35198 0.38890 0.07864 -0.29683 -0.59258 -0.65447 -1.51043 -0.04069 0.67936 -0.42424 1.02333 -0.21491 -0.05758 0.04963 0.15892 -0.19883 0.48693 0.00852 0.00469 -0.00551 0.00599 0.00778 -0.01077 -0.04508 -0.00660 -0.04025 0.00417 -0.00010 -0.13333 0.01494 0.00435 -0.00814 0.00993 0.01601 0.05836 -0.00914 -0.00118 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74386 1.22397 0.97513 1.00949 1.10143 0.90372 1.79420 1.79149 1.80128 0.22763 0.22789 0.22765 0.81816 0.78293 0.90179 0.77102 0.72266 0.94607 0.74386 1.22397 0.97513 1.00951 1.10139 0.90363 1.80187 1.78376 1.80135 0.22697 0.22856 0.22765 0.91677 0.68342 0.90268 0.90899 0.58291 0.94776 1.13262 0.85905 0.97074 0.93553 1.15459 1.06931 1.10897 0.36185 0.26782 0.33741 1.15928 0.83097 0.83584 0.70077 0.90976 0.89244 1.21264 0.06995 0.04960 0.39607 1.15971 0.83033 0.88680 0.71989 1.01321 1.02389 0.90804 0.02214 0.11672 0.30202 1.15970 0.83036 0.88478 0.71893 0.93042 1.10864 0.90950 -0.08511 0.25949 0.29930 1.15977 0.83031 0.89217 0.71730 1.12783 0.90145 0.90285 0.22636 -0.15657 0.28884 1.17438 0.81433 0.78666 0.21253 0.86950 0.87207 0.80594 -0.06240 0.13686 0.19067 1.17423 0.81437 0.73705 0.70547 0.95030 0.78445 0.96241 0.17769 0.09415 0.20668 1.17440 0.81430 0.75411 0.68202 0.98162 0.89366 0.74842 0.20594 0.15751 0.08635 1.17442 0.81426 0.77593 0.49030 0.87034 0.86200 0.79299 0.15395 0.10152 0.21620 1.17442 0.81426 0.77604 0.48834 0.88960 0.84406 0.79142 0.23034 0.02840 0.21759 0.50153 0.21521 0.51007 0.25340 0.50740 0.23977 0.51224 0.27080 0.50812 0.22408 0.51046 0.25001 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl O N N N N C C C C C H H H H H H 0.029590 0.029814 -0.197874 -0.057331 0.017240 -0.016006 0.109693 0.199467 -0.606797 -0.498319 -0.251909 -0.254467 0.283252 0.236528 0.252830 0.216962 0.267798 0.239529 0.00000 -1.91740666e+00 -4.80276212e-01 -6.86070420e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8736 -1.2207 -1.7438 5.3181 -83.9700 -84.5790 -80.5106 2.1033 4.1313 -2.2670 -0.9501 -1.5591 2.5092 2.1033 4.1313 -2.2670 -144.5206 -2.8437 -7.5608 -48.6901 -6.1801 -19.3104 -36.9211 0.2996 -5.2930 7.0779 -2313.7283 -1548.5056 -173.3475 7.8272 -85.2637 47.8212 74.5982 -120.3886 78.0583 -587.9332 -392.4449 -290.6190 5.5431 -34.9921 11.9888 0 -1407.6209479 6.701E-9 7.552E-5 -0.7063723,-1.1591876,1.86556,1.5637388,3.0715346,-1.6854725 C01 [X(C5H6Cl2N4O1)] -1.9174067 -0.4802762 -0.6860704 @ -0.000038155 0.000052312 0.000001196 -0.000024026 -0.000063659 0.000007457 0.000176004 -0.000170859 0.000088350 -0.000285978 0.000144967 0.000055113 -0.000068457 -0.000136253 -0.000025585 -0.000029456 0.000037471 0.000013293 -0.000005314 0.000015382 0.000010959 0.000117526 0.000070445 0.000029078 0.000034946 -0.000027041 -0.000048061 -0.000028105 0.000025420 -0.000169033 0.000074007 -0.000098553 -0.000036331 0.000060939 0.000135502 0.000012391 0.000018511 0.000031464 -0.000001035 -0.000024210 -0.000027007 -0.000015205 -0.000001711 0.000001198 0.000008285 -0.000007977 -0.000009822 0.000011242 0.000023450 0.000011794 0.000018394 0.000008004 0.000007239 0.000039492 202.98569999999995 AuxInfo=1/0/N:9,10,11,12,8,1,2,7,6,5,4,3/E:(3,4)(6,7)(9,10)/CRV:3.3,4.3,5.3,8.2,9.2,10.2/rA:18ClClONN2N2N2C3CCC3C3HHHHHH/rB:;;s3;;;;s4s5s6;s4;s3;s1s6s7;s2s5s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000097122 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H6Cl2N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.98569999999995 0 1 AuxInfo=1/0/N:9,10,11,12,8,1,2,7,6,5,4,3/E:(3,4)(6,7)(9,10)/CRV:3.3,4.3,5.3,8.2,9.2,10.2/rA:18ClClONN2N2N2C3CCC3C3HHHHHH/rB:;;s3;;;;s4s5s6;s4;s3;s1s6s7;s2s5s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6935.inp" -scrdir="/scratch/" chk=000097122-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 000097122 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 2 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 (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| 0.000277 0.000084 0.009155 0.002890 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.779737e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 869.8286132247 148 336 148 53 53 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 0 202.98569999999995 AuxInfo=1/0/N:9,10,11,12,8,1,2,7,6,5,4,3/E:(3,4)(6,7)(9,10)/CRV:3.3,4.3,5.3,8.2,9.2,10.2/rA:18ClClONN2N2N2C3CCC3C3HHHHHH/rB:;;s3;;;;s4s5s6;s4;s3;s1s6s7;s2s5s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.375050 0.000000 6.329313 5.195922 0.000000 5.035609 5.052581 1.442042 0.000000 4.514283 2.683813 2.736649 2.369171 0.000000 2.684613 4.508388 3.664904 2.352113 2.445969 0.000000 2.693043 2.691019 4.977808 4.113702 2.427442 2.423548 0.000000 3.957760 3.952830 2.413518 1.366846 1.384759 1.387608 2.747081 0.000000 5.315015 6.424193 2.431891 1.465556 3.754649 2.858680 5.096901 2.517928 0.000000 7.003689 5.205982 1.491119 2.419184 3.099854 4.428379 5.416268 3.141987 3.445042 0.000000 1.804731 3.924487 4.699378 3.537280 2.709653 1.340088 1.360355 2.290802 4.195637 5.324859 0.000000 3.925454 1.804905 4.071986 3.546286 1.341522 2.703593 1.360009 2.286283 4.802866 4.372159 2.260077 0.000000 4.500090 6.540063 3.357694 2.088105 3.988956 2.379329 4.789056 2.614300 1.099715 4.302060 3.678643 4.795145 0.000000 6.109492 7.093570 2.734813 2.110845 4.427721 3.702066 5.900911 3.292590 1.103164 3.373146 5.024494 5.540457 1.805672 0.000000 5.871703 6.902316 2.666405 2.114450 4.279775 3.509419 5.665806 3.145820 1.104561 3.934103 4.796202 5.340938 1.802621 1.799923 0.000000 7.158571 5.955110 2.147128 2.661832 3.766112 4.624991 5.873233 3.528360 3.343812 1.105143 5.611806 4.984686 4.148825 2.947773 3.996802 0.000000 6.639490 4.272723 2.133258 2.739861 2.516108 4.253808 4.769400 2.964190 4.017638 1.101961 4.908413 3.636915 4.696896 4.098351 4.611214 1.824309 0.000000 8.008902 5.758084 2.048911 3.310478 3.901204 5.416010 6.300579 4.085600 4.221583 1.100922 6.296604 5.158151 5.181534 4.095597 4.499822 1.812747 1.811288 0.000000 C5H6Cl2N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.98569999999995 AuxInfo=1/0/N:9,10,11,12,8,1,2,7,6,5,4,3/E:(3,4)(6,7)(9,10)/CRV:3.3,4.3,5.3,8.2,9.2,10.2/rA:18ClClONN2N2N2C3CCC3C3HHHHHH/rB:;;s3;;;;s4s5s6;s4;s3;s1s6s7;s2s5s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.7580776 0.5412551 0.3229539 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= 21178 LenC2= 3830 LenP2D= 12786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.61D-03 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= 141 141 141 141 141 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1407.41200157239 -1407.47532385441 -0.063322282024 -1407.57152614312 -0.096202288702 -1407.54240480317 0.029121339951 -1407.61318977081 -0.070784967645 -1407.61925831276 -0.006068541949 -1407.62065453835 -0.001396225589 -1407.62084529743 -0.000190759082 -1407.62084818893 -0.000002891501 -1407.62093411403 -0.000085925099 -1407.62093409418 0.000000019855 -1407.62093419452 -0.000000100345 -1407.62093439082 -0.000000196298 -1407.62093441127 -0.000000020453 -1407.62093441225 -0.000000000980 -1407.62093441234 -0.000000000090 -1407.62093441236 -0.000000000013 -1407.62093441233 0.000000000026 -1407.62093441 18 1.403050456895e+03 -5.064206048698e+03 1.383706044166e+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=62451371. 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= 8.83D-15 1.75D-09 XBig12= 3.32D+02 1.30D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 8.83D-15 1.75D-09 XBig12= 1.56D+02 2.28D+00. 54 vectors produced by pass 2 Test12= 8.83D-15 1.75D-09 XBig12= 1.03D+00 2.09D-01. 54 vectors produced by pass 3 Test12= 8.83D-15 1.75D-09 XBig12= 1.66D-03 5.48D-03. 45 vectors produced by pass 4 Test12= 8.83D-15 1.75D-09 XBig12= 4.00D-07 5.83D-05. 11 vectors produced by pass 5 Test12= 8.83D-15 1.75D-09 XBig12= 4.45D-11 9.54D-07. 2 vectors produced by pass 6 Test12= 8.83D-15 1.75D-09 XBig12= 2.42D-14 3.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 274 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.085 0.254 133.818 -1.034 -0.460 51.900 288.836 -3.865 254.132 -9.060 -3.775 80.540 (Enter /mnt/data/applications/G09/g09/l716.exe) PT574.100S 2017-06-28T18:05:22.000+02:00 -100.72318 -100.72258 -18.83680 -14.11316 -14.04566 -14.04423 -14.04223 -10.05264 -10.05255 -10.05211 -9.95960 -9.95441 -9.20217 -9.20157 -7.02828 -7.02767 -7.01472 -7.01415 -7.01296 -7.01235 -1.03009 -0.98771 -0.88965 -0.88288 -0.82742 -0.78693 -0.78466 -0.69673 -0.66033 -0.61806 -0.58759 -0.55165 -0.51747 -0.46995 -0.46611 -0.44303 -0.43466 -0.41138 -0.40930 -0.39812 -0.38747 -0.36059 -0.35584 -0.34355 -0.33747 -0.29121 -0.28397 -0.28204 -0.27606 -0.26289 -0.25003 -0.24802 -0.23140 -0.10398 -0.08841 -0.04411 -0.02764 -0.00189 0.03194 0.05373 0.07118 0.08955 0.12229 0.13221 0.13635 0.14607 0.15636 0.15886 0.16790 0.18640 0.19292 0.22064 0.22605 0.23640 0.24105 0.25012 0.26532 0.28438 0.30178 0.30500 0.31584 0.33237 0.34574 0.35734 0.37365 0.38960 0.39638 0.45538 0.46225 0.51262 0.53234 0.53781 0.55945 0.57100 0.57976 0.58746 0.61045 0.62173 0.64298 0.67482 0.69253 0.69503 0.70652 0.71063 0.72279 0.73924 0.76326 0.77208 0.78251 0.84103 0.86057 0.87569 0.91461 0.92561 0.98063 1.00871 1.05511 1.07643 1.08841 1.11669 1.12176 1.14317 1.16328 1.29700 1.34033 1.40780 1.43512 1.63885 5.85199 5.86405 5.87184 5.88189 5.88655 5.89277 8.74526 8.86910 22.35143 22.39444 22.39942 22.49414 22.52727 31.41820 31.45039 31.47913 31.50331 41.45916 217.64006 217.78322 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl O N N N N C C C C C H H H H H H 0.029594 0.029913 -0.197904 -0.057295 0.017374 -0.016001 0.109695 0.199503 -0.606935 -0.498248 -0.251949 -0.254684 0.283262 0.236557 0.252865 0.216949 0.267789 0.239514 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl O N N N N C C C C C 0.029594 0.029913 -0.197904 -0.057295 0.017374 -0.016001 0.109695 0.199503 0.165750 0.226003 -0.251949 -0.254684 0.00000 1.89429819e+00 -7.21372999e-01 5.18568511e-01 1.51084821e+02 2.54423250e-01 1.33818108e+02 -1.03429944e+00 -4.59824839e-01 5.19003381e+01 -6.8687 -5.9328 0.0019 0.0021 0.0026 4.0569 57.5893 90.1166 99.8163 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 57.5802 90.1149 99.8157 138.5150 142.7907 148.9403 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