Gaussian 09 GINC-KIMIK2072 CBGUSER 000282659 EM64L-G09RevD.01 26-Mar-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 272.4714999999999 0 1 AuxInfo=1/0/N:12,13,15,9,16,14,8,7,10,11,3,2,1,6,4,5/E:(1,2)(9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:20ClClClO1O1NC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s1s7;s7;s4s6;s5s6;s10;s11s12;s2s9;s8;s3s14s15;s9;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3116.inp" -scrdir="/scratch/" chk=000282659.chk nprocshared=4 mem=3GB #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 000282659 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 4 5 6 6 6 7 7 8 9 9 10 11 12 12 13 14 15 15 8 14 16 10 11 7 10 11 8 9 15 14 17 12 13 13 18 19 16 16 20 1.7123 1.71 1.7094 1.1963 1.1963 1.4361 1.4506 1.4506 1.4102 1.4031 1.3964 1.3969 1.0931 1.5156 1.5156 1.337 1.0809 1.0809 1.4027 1.3979 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 7 7 10 6 6 8 1 1 7 7 7 14 4 4 6 5 5 6 10 10 13 11 11 12 2 2 9 8 8 16 3 3 14 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 11 11 8 9 9 7 15 15 14 17 17 6 12 12 6 13 13 13 18 18 12 19 19 9 16 16 16 20 20 14 15 15 124.4135 124.4134 110.9891 120.2025 119.813 119.9846 119.8741 119.2445 120.8814 118.9985 120.5049 120.4966 125.2567 130.5788 104.1592 125.2569 130.5786 104.159 110.3418 119.8125 129.8457 110.3418 119.8126 129.8456 119.4828 119.797 120.7202 118.8055 120.6278 120.5667 119.8836 119.5066 120.6098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 10 10 11 11 7 7 11 11 7 7 10 10 6 6 9 9 6 6 8 8 1 1 7 7 7 7 17 17 4 4 6 6 5 5 6 6 10 10 18 18 2 2 9 9 8 8 20 20 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 15 15 15 15 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 8 9 8 9 4 12 4 12 5 13 5 13 1 15 1 15 14 17 14 17 16 20 16 20 2 16 2 16 13 18 13 18 12 19 12 19 11 19 11 19 3 15 3 15 3 14 3 14 -87.3657 92.6344 87.2559 -92.7439 -4.5703 176.1923 -179.8195 0.9431 4.5848 -176.1872 179.834 -0.938 0.0007 -179.998 -179.9995 0.0019 179.9993 -0.0009 -0.0005 179.9993 179.9994 -0.0007 -0.0019 179.9979 -179.9998 -0.0008 0.0004 179.9994 -179.7558 0.2643 -0.5758 179.4444 179.7307 -0.2955 0.5608 -179.4655 0.0094 -179.961 179.9866 0.0162 0.0004 179.9997 -179.9986 0.0007 180.0 0.0007 0.0001 -179.9992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 120 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 20 20 20 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= 6786 NPrTT= 33756 LenC2= 5850 LenP2D= 19051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.86D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00779 0.00896 0.01077 0.01212 0.01507 0.01638 0.01761 0.02007 0.02047 0.02074 0.02084 0.02088 0.02101 0.02113 0.02127 0.02171 0.04481 0.15307 0.15981 0.16000 0.16004 0.17394 0.22703 0.22970 0.24068 0.24758 0.24931 0.24999 0.25000 0.25002 0.25030 0.25202 0.26374 0.27304 0.29688 0.31172 0.34020 0.34418 0.34473 0.34757 0.35888 0.35981 0.37377 0.37473 0.40316 0.41700 0.41816 0.44167 0.45691 0.46142 0.49710 0.55228 0.92368 1.06727 RFO step: Lambda=-4.71257172D-07. 1 2 0.00056984 0.00000027 0.00000280 0.00000279 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3.41569 3.40975 3.40774 2.36240 2.36241 2.70090 2.71030 2.71027 2.67595 2.66741 2.65638 2.65942 2.06578 2.84507 2.84502 2.57060 2.05982 2.05982 2.66917 2.66446 2.06469 2.17934 2.17912 1.92313 2.11660 2.09235 2.07423 2.09279 2.07489 2.11550 2.10322 2.08371 2.09626 2.19502 2.24392 1.84424 2.19507 2.24383 1.84427 1.90654 2.11974 2.25691 1.90654 2.11974 2.25691 2.07201 2.11850 2.09268 2.08092 2.10576 2.09651 2.11794 2.06543 2.09981 -1.53624 1.60566 1.53859 -1.60270 -0.05293 3.09313 -3.13616 0.00989 0.05354 -3.09313 3.13678 -0.00989 0.00033 -3.14159 -3.14156 -0.00029 3.14143 -0.00013 0.00013 -3.14143 3.14143 -0.00020 0.00015 -3.14147 -3.14114 0.00018 0.00042 -3.14145 3.14023 -0.00155 -0.00600 3.13540 -3.14087 0.00093 0.00599 -3.13539 0.00001 3.14137 -3.14138 -0.00002 -0.00063 3.14099 3.14125 -0.00032 -3.14141 0.00016 0.00021 -3.14140 0.00034 0.00011 0.00008 0.00013 0.00014 -0.00004 0.00001 0.00001 0.00004 0.00003 0.00007 0.00013 -0.00001 -0.00002 -0.00002 0.00005 0.00007 0.00007 -0.00001 0.00013 -0.00002 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00004 0.00000 -0.00005 0.00004 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00001 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 0.00003 0.00003 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00041 0.00051 0.00053 0.00031 0.00031 -0.00012 -0.00021 -0.00021 -0.00001 -0.00002 -0.00009 -0.00010 0.00004 -0.00023 -0.00023 0.00016 -0.00004 -0.00004 -0.00001 -0.00007 0.00002 -0.00002 -0.00002 0.00005 0.00008 -0.00004 -0.00004 -0.00004 -0.00006 0.00010 -0.00003 -0.00001 0.00004 0.00008 -0.00013 0.00001 0.00008 -0.00013 0.00001 -0.00005 0.00005 0.00001 -0.00005 0.00005 0.00001 -0.00009 0.00007 0.00002 -0.00011 0.00008 0.00004 0.00005 -0.00012 0.00006 -0.00031 -0.00030 0.00016 0.00017 -0.00062 0.00033 -0.00103 -0.00008 0.00057 -0.00032 0.00097 0.00009 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00102 0.00105 0.00003 0.00006 -0.00098 -0.00099 -0.00007 -0.00007 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00082 0.00002 -0.00006 -0.00003 -0.00002 0.00000 0.00012 0.00012 0.00004 0.00012 0.00020 0.00033 -0.00008 0.00008 0.00008 -0.00002 0.00019 0.00019 -0.00012 0.00034 -0.00009 0.00004 0.00005 -0.00011 0.00014 0.00004 -0.00018 -0.00006 -0.00018 0.00024 0.00003 0.00004 -0.00007 -0.00012 0.00006 0.00005 -0.00011 0.00006 0.00005 0.00000 0.00021 -0.00022 0.00000 0.00021 -0.00021 0.00000 -0.00009 0.00009 -0.00014 0.00003 0.00011 -0.00002 0.00006 -0.00004 0.00109 0.00110 0.00064 0.00065 -0.00112 -0.00042 -0.00073 -0.00003 0.00024 0.00060 -0.00016 0.00021 -0.00004 -0.00003 -0.00005 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 0.00003 0.00004 0.00002 0.00002 0.00002 0.00002 0.00002 0.00054 0.00065 -0.00019 -0.00007 0.00005 0.00023 -0.00033 -0.00014 0.00032 0.00011 0.00019 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00123 0.00053 0.00047 0.00028 0.00029 -0.00012 -0.00008 -0.00009 0.00003 0.00010 0.00011 0.00023 -0.00004 -0.00015 -0.00015 0.00014 0.00015 0.00015 -0.00014 0.00027 -0.00007 0.00002 0.00003 -0.00005 0.00022 0.00000 -0.00021 -0.00010 -0.00024 0.00034 0.00000 0.00003 -0.00003 -0.00002 -0.00006 0.00007 -0.00002 -0.00006 0.00008 -0.00005 0.00026 -0.00021 -0.00005 0.00026 -0.00021 -0.00009 -0.00002 0.00011 -0.00025 0.00011 0.00014 0.00003 -0.00005 0.00002 0.00079 0.00080 0.00080 0.00082 -0.00174 -0.00009 -0.00175 -0.00011 0.00080 0.00029 0.00082 0.00030 -0.00004 -0.00002 -0.00006 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00006 0.00003 0.00003 0.00001 0.00002 0.00002 0.00002 0.00002 0.00155 0.00170 -0.00016 -0.00001 -0.00094 -0.00075 -0.00040 -0.00022 0.00034 0.00014 0.00018 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 3.41692 3.41029 3.40821 2.36269 2.36270 2.70078 2.71021 2.71018 2.67597 2.66751 2.65649 2.65965 2.06574 2.84492 2.84487 2.57074 2.05997 2.05997 2.66903 2.66473 2.06462 2.17936 2.17915 1.92308 2.11682 2.09235 2.07402 2.09270 2.07465 2.11584 2.10322 2.08374 2.09623 2.19499 2.24386 1.84431 2.19505 2.24377 1.84435 1.90650 2.12000 2.25669 1.90649 2.11999 2.25670 2.07192 2.11848 2.09279 2.08067 2.10587 2.09665 2.11797 2.06538 2.09984 -1.53545 1.60646 1.53939 -1.60188 -0.05467 3.09303 -3.13792 0.00979 0.05434 -3.09284 3.13759 -0.00959 0.00029 3.14158 3.14157 -0.00033 3.14142 -0.00014 0.00013 -3.14142 3.14148 -0.00017 0.00019 -3.14146 -3.14112 0.00020 0.00044 -3.14143 -3.14141 0.00015 -0.00616 3.13540 3.14138 0.00018 0.00559 -3.13561 0.00035 3.14151 -3.14120 -0.00004 -0.00065 3.14096 3.14123 -0.00035 -3.14142 0.00015 0.00023 -3.14138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000344 0.000049 0.003995 0.000570 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.462115e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 4 5 6 6 6 7 7 8 9 9 10 11 12 12 13 14 15 15 8 14 16 10 11 7 10 11 8 9 15 14 17 12 13 13 18 19 16 16 20 1.8075 1.8044 1.8033 1.2501 1.2501 1.4293 1.4342 1.4342 1.416 1.4115 1.4057 1.4073 1.0932 1.5055 1.5055 1.3603 1.09 1.09 1.4125 1.41 1.0926 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 7 7 10 6 6 8 1 1 7 7 7 14 4 4 6 5 5 6 10 10 13 11 11 12 2 2 9 8 8 16 3 3 14 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 11 11 8 9 9 7 15 15 14 17 17 6 12 12 6 13 13 13 18 18 12 19 19 9 16 16 16 20 20 14 15 15 124.8671 124.8542 110.1872 121.2722 119.883 118.8448 119.9081 118.8825 121.2094 120.5057 119.3877 120.1066 125.7651 128.5672 105.6671 125.7683 128.5622 105.6688 109.2369 121.452 129.3111 109.2367 121.4519 129.3114 118.7173 121.3809 119.9018 119.2278 120.651 120.1212 121.3492 118.3403 120.3105 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 10 10 11 11 7 7 11 11 7 7 10 10 6 6 9 9 6 6 8 8 1 1 7 7 7 7 17 17 4 4 6 6 5 5 6 6 10 10 18 18 2 2 9 9 8 8 20 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 15 15 15 15 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 8 9 8 9 4 12 4 12 5 13 5 13 1 15 1 15 14 17 14 17 16 20 16 20 2 16 2 16 13 18 13 18 12 19 12 19 11 19 11 19 3 15 3 15 3 14 3 -88.0199 91.9974 88.1549 -91.8279 -3.0329 177.223 -179.689 0.5669 3.0675 -177.2233 179.7241 -0.5667 0.0187 180.0002 180.0017 -0.0169 179.9904 -0.0075 0.0072 -179.9907 179.9904 -0.0116 0.0088 -179.9932 -179.9739 0.0102 0.024 -179.9919 -180.0783 -0.0891 -0.3439 179.6453 180.0414 0.0534 0.3431 -179.6448 0.0005 179.9872 -179.9877 -0.0009 -0.0361 179.9652 179.9802 -0.0185 -179.9897 0.009 0.0123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.4714999999999 AuxInfo=1/0/N:12,13,15,9,16,14,8,7,10,11,3,2,1,6,4,5/E:(1,2)(9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:20ClClClO1O1NC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s1s7;s7;s4s6;s5s6;s10;s11s12;s2s9;s8;s3s14s15;s9;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.207243 0.000000 5.367625 3.104119 0.000000 3.925060 5.976196 6.755953 0.000000 3.922203 5.978069 6.755896 4.635542 0.000000 2.995412 5.142854 5.939150 2.353391 2.353400 0.000000 2.706649 3.986706 4.503103 2.961241 2.961258 1.436056 0.000000 1.712267 4.494978 3.979226 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0.11133 -0.00007 -0.14386 -0.14466 0.00002 -0.04343 -0.17827 -0.00001 0.41586 0.38872 -0.59254 0.00018 0.09516 -0.17565 0.01671 -0.43721 -0.00211 0.09409 -0.79083 -0.36612 -0.00112 1.70107 0.04809 -0.00801 -0.70398 0.00127 1.27742 -1.90339 0.00246 1.02681 -0.00339 -0.06560 0.15922 0.00075 -1.04786 -1.27608 -0.00046 0.76119 -0.59435 0.74314 -0.01507 -0.00055 0.00364 0.00013 0.20834 0.00004 0.83991 -0.54885 0.00590 0.87405 -2.72031 0.06056 -0.67257 0.18160 -0.00139 0.51934 -0.00029 -1.91454 0.00434 0.04439 0.00485 -0.67668 0.00140 0.25839 -0.42197 -0.00107 -0.00460 0.98959 -0.86505 0.18402 -0.14037 -0.00102 -0.00725 0.44325 0.96704 -1.10337 1.64943 0.73128 -1.15218 0.00150 0.21242 1.26545 -0.81227 -1.16618 -0.32712 -3.15406 0.00206 2.93540 -0.02266 0.00001 0.42345 -0.00001 0.03091 -0.00012 -0.05279 -0.00005 0.05551 0.01520 0.10550 0.06485 -0.29937 -0.17647 -0.11511 -0.07318 0.00394 0.00004 0.02256 -0.00669 -0.19908 0.00880 0.02018 0.00005 0.12892 -0.04565 -0.00002 0.01303 -0.06329 -0.03562 -0.01930 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74382 1.22403 0.97456 1.00946 1.09155 0.92172 1.79652 1.79001 1.80227 0.22718 0.22772 0.22722 0.85144 0.76880 0.91864 0.78455 0.64901 0.94356 0.74382 1.22403 0.97456 1.00949 1.09242 0.91794 1.79650 1.79011 1.80225 0.22711 0.22777 0.22740 0.85213 0.76971 0.91682 0.77568 0.64900 0.94910 0.74382 1.22403 0.97457 1.00954 1.09295 0.91715 1.78281 1.80384 1.80216 0.22824 0.22659 0.22738 0.67790 0.94489 0.91583 0.50001 0.91702 0.94645 1.13247 0.85917 0.98079 0.82370 1.30092 0.98665 1.11659 0.38114 0.33668 0.20681 1.13247 0.85917 0.98079 0.82370 1.30108 0.98619 1.11688 0.38129 0.33606 0.20727 1.15920 0.83093 0.81207 0.78777 0.94684 1.16915 0.96815 0.14782 0.49287 0.10941 1.17430 0.81403 0.75757 0.27691 0.81364 0.92549 0.85627 -0.14104 -0.38168 0.19215 1.17434 0.81383 0.74905 0.67237 0.91058 0.85444 0.84155 0.10233 -0.00449 0.25663 1.17436 0.81398 0.75576 0.52093 0.90595 0.95005 0.77096 0.03789 0.18519 0.21056 1.17454 0.81405 0.79960 0.22732 0.90075 0.73724 0.86104 0.09574 0.15216 0.08526 1.17454 0.81405 0.79960 0.22731 0.90068 0.73740 0.86096 0.09575 0.15195 0.08540 1.17443 0.81407 0.76506 0.53838 0.91419 0.74127 0.95094 0.12452 0.21695 0.00274 1.17443 0.81407 0.76506 0.53838 0.91428 0.74091 0.95120 0.12468 0.21650 0.00304 1.17430 0.81392 0.74563 0.62273 0.91062 0.84996 0.85968 0.01407 -0.11547 0.24653 1.17432 0.81402 0.74977 0.51169 0.90209 0.94326 0.79200 -0.02098 0.11623 0.20615 1.17432 0.81391 0.74740 0.63655 0.81627 0.94752 0.84901 -0.04543 -0.04523 0.24022 0.50738 0.21343 0.51079 0.21115 0.51079 0.21116 0.50636 0.21244 -2.5292 -0.1042 -0.0018 2.5313 -96.7096 -106.7196 -124.3247 5.2024 0.1298 0.4935 12.5417 2.5317 -15.0734 5.2024 0.1298 0.4935 -246.9963 -12.5562 -0.1706 -44.9285 -0.9025 0.0510 -39.4563 -2.6552 -0.1854 -0.1589 -4296.4450 -1258.1278 -708.7731 183.9212 5.7918 136.3145 -8.1359 4.2092 -6.5801 -977.2700 -870.6192 -319.1834 -2.9488 1.7688 41.1763 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.4714999999999 AuxInfo=1/0/N:12,13,15,9,16,14,8,7,10,11,3,2,1,6,4,5/E:(1,2)(9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:20ClClClO1O1NC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s1s7;s7;s4s6;s5s6;s10;s11s12;s2s9;s8;s3s14s15;s9;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.420826 0.000000 5.523863 3.290208 0.000000 4.010913 6.060625 6.882489 0.000000 4.015673 6.056061 6.882167 4.711722 0.000000 3.078634 5.223170 6.060253 2.390750 2.390776 0.000000 2.797261 4.095965 4.630999 2.986707 2.986513 1.429254 0.000000 1.807505 4.613321 4.078550 3.682022 3.683799 2.479755 1.416049 0.000000 4.104572 2.770635 4.115033 3.683006 3.680246 2.458758 1.411531 2.434381 0.000000 3.664272 6.063895 6.980037 1.250130 3.556211 1.434227 2.538404 3.414218 3.420503 0.000000 3.666608 6.061718 6.979828 3.556188 1.250136 1.434213 2.538243 3.415020 3.419085 2.352372 0.000000 4.498523 7.278212 8.328841 2.485209 3.547580 2.343055 3.733182 4.594527 4.617412 1.505548 2.338059 0.000000 4.499615 7.277158 8.328730 3.547619 2.485138 2.343050 3.733113 4.594863 4.616800 2.338084 1.505522 1.360305 0.000000 4.616672 1.804363 2.810193 4.767621 4.765132 3.750371 2.447379 2.809207 1.407303 4.693502 4.692273 5.970652 5.970087 0.000000 2.774445 4.121958 2.766566 4.770453 4.771687 3.769112 2.458461 1.405694 2.825618 4.692454 4.692953 5.955283 5.955501 2.448114 0.000000 4.088775 2.811584 1.803297 5.225191 5.224634 4.257201 2.827977 2.428898 2.440781 5.211910 5.211583 6.533977 6.533817 1.412462 1.409972 0.000000 4.965428 2.893549 4.982280 3.778354 3.773999 2.675472 2.168365 3.425113 1.093162 3.460247 3.458030 4.484059 4.483068 2.172297 3.918778 3.432763 0.000000 5.305038 8.152757 9.246315 2.854064 4.589329 3.376279 4.717551 5.530713 5.559198 2.273180 3.408230 1.090008 2.217493 6.899731 6.878531 7.468614 5.367554 0.000000 5.306912 8.150855 9.246114 4.589381 2.853957 3.376272 4.717442 5.531280 5.558170 3.408258 2.273157 2.217497 1.090010 6.898743 6.878914 7.468332 5.365880 2.741418 0.000000 2.907683 4.985871 2.886628 5.532386 5.534546 4.653521 3.449336 2.176165 3.918204 5.505144 5.506061 6.725956 6.726380 3.437969 1.092588 2.174380 5.011364 7.613591 7.614349 0.000000 0.6458940 0.2362441 0.2045738 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= 185 185 185 185 185 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 6786 NPrTT= 33756 LenC2= 5821 LenP2D= 18891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.45D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 185 185 185 185 185 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1967.52523181497 -1967.39886108900 0.126370725972 -1967.72929721610 -0.330436127102 -1967.73888061341 -0.009583397313 -1967.80843966833 -0.069559054919 -1967.81207210850 -0.003632440175 -1967.81268478211 -0.000612673602 -1967.81273353216 -0.000048750058 -1967.81273794848 -0.000004416317 -1967.81291507449 -0.000177126013 -1967.81291510039 -0.000000025899 -1967.81291501799 0.000000082407 -1967.81291544807 -0.000000430086 -1967.81291547569 -0.000000027613 -1967.81291547845 -0.000000002765 -1967.81291547859 -0.000000000136 -1967.81291547861 -0.000000000019 -1967.81291547860 0.000000000003 -1967.81291547861 -0.000000000002 -1967.81291548 19 1.962316811199e+03 -7.401133757987e+03 2.096006976020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378574. IVT= 131486 IEndB= 131486 NGot= 402653184 MDV= 230869043 LenX= 230869043 LenY= 230831738 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.95061950e-01 -4.09758354e-02 -7.16963222e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 -0.027873118 0.038236914 0.001079307 0.026576173 -0.041769563 -0.001171323 0.047630101 0.009964225 0.000263069 0.023520143 -0.000289420 0.077276901 0.023427661 0.004092896 -0.077189438 0.000192177 0.000550476 0.000018207 -0.013714143 -0.005452823 -0.000140321 0.017333796 -0.026042594 -0.000749169 -0.004342816 0.001459789 0.000036975 -0.020080981 0.000056413 -0.085679156 -0.019975205 -0.004791526 0.085572513 0.004821993 -0.000018351 0.022147794 0.004805424 0.001254141 -0.022127607 -0.019607990 0.019750507 0.000559128 0.001337738 0.004423163 0.000118112 -0.029917881 -0.000334990 0.000008963 -0.000571633 0.000744690 0.000026060 -0.006779536 -0.000610997 0.003209926 -0.006779850 -0.000442216 -0.003233615 -0.000002053 -0.000780735 -0.000026323 0.085679156 0.025706918 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1967.83454835730 -1967.83488663683 -0.000338279530 -1967.83473745729 0.000149179541 -1967.83492421005 -0.000186752756 -1967.83493127989 -0.000007069841 -1967.83513010598 -0.000198826095 -1967.83513033334 -0.000000227357 -1967.83513003753 0.000000295814 -1967.83513043499 -0.000000397458 -1967.83513044621 -0.000000011223 -1967.83513044801 -0.000000001806 -1967.83513044818 -0.000000000162 -1967.83513044825 -0.000000000070 -1967.83513044826 -0.000000000015 -1967.83513045 14 1.961298239901e+03 -7.349298893161e+03 2.070613054104e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378574. IVT= 131486 IEndB= 131486 NGot= 402653184 MDV= 230869043 LenX= 230869043 LenY= 230831738 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.733521 -100.732222 -100.730260 -18.794511 -18.794509 -14.080843 -10.050674 -10.050658 -10.008120 -10.005005 -10.004291 -9.998266 -9.965617 -9.965114 -9.959988 -9.959920 -9.212370 -9.211101 -9.209139 -7.038471 -7.037368 -7.035425 -7.024279 -7.023796 -7.023036 -7.022302 -7.021015 -7.020379 -1.011396 -0.994232 -0.916545 -0.864104 -0.828952 -0.805281 -0.790894 -0.766493 -0.712069 -0.686561 -0.645291 -0.614163 -0.593949 -0.573379 -0.539774 -0.493092 -0.484879 -0.465959 -0.451393 -0.434641 -0.434100 -0.428995 -0.422729 -0.403957 -0.399965 -0.389898 -0.387203 -0.377097 -0.374725 -0.347232 -0.322627 -0.305121 -0.296255 -0.295425 -0.293852 -0.284604 -0.271459 -0.267396 -0.261663 -0.246881 -0.238815 -0.155127 -0.088748 -0.081592 -0.069575 -0.037715 -0.025135 -0.007867 -0.000318 0.045588 0.080443 0.093670 0.101296 0.114167 0.126269 0.130617 0.139199 0.150289 0.166171 0.182600 0.196939 0.199119 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6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74384 1.22400 0.97492 1.00973 1.09355 0.92674 1.79615 1.78857 1.80250 0.22758 0.22828 0.22747 0.84202 0.74456 0.91836 0.81474 0.67455 0.95947 0.74385 1.22400 0.97493 1.00974 1.09531 0.92157 1.79662 1.78804 1.80254 0.22747 0.22834 0.22762 0.84889 0.73786 0.91755 0.81576 0.66268 0.96413 0.74385 1.22399 0.97492 1.00981 1.09557 0.92093 1.78129 1.80343 1.80245 0.22886 0.22690 0.22761 0.65178 0.93635 0.91650 0.53768 0.93382 0.96231 1.13257 0.85908 0.98447 0.85006 1.30547 0.97744 1.07681 0.40433 0.34851 0.22470 1.13257 0.85908 0.98447 0.85007 1.30557 0.97675 1.07740 0.40442 0.34782 0.22533 1.15917 0.83095 0.81386 0.77208 0.95641 1.17014 0.97156 0.13692 0.48078 0.09430 1.17430 0.81406 0.75812 0.28376 0.81409 0.92164 0.85655 -0.14141 -0.37118 0.19517 1.17447 0.81384 0.74516 0.71842 0.89140 0.82151 0.82913 0.08974 -0.02060 0.25038 1.17438 0.81399 0.75725 0.52850 0.90116 0.94851 0.76804 0.02092 0.18329 0.21319 1.17459 0.81408 0.80007 0.23967 0.89332 0.73223 0.84934 0.09657 0.16403 0.07430 1.17459 0.81408 0.80007 0.23967 0.89330 0.73249 0.84913 0.09657 0.16376 0.07455 1.17445 0.81410 0.76527 0.54606 0.91199 0.73764 0.94305 0.11934 0.21874 0.00598 1.17445 0.81410 0.76527 0.54604 0.91204 0.73724 0.94341 0.11942 0.21819 0.00647 1.17443 0.81396 0.74087 0.67046 0.89048 0.82016 0.84539 -0.00007 -0.11759 0.24331 1.17434 0.81404 0.75233 0.52029 0.89648 0.94441 0.78645 -0.02083 0.11591 0.21062 1.17445 0.81394 0.74314 0.68542 0.78023 0.93190 0.83498 -0.02950 -0.07669 0.23867 0.50633 0.21374 0.50579 0.21538 0.50579 0.21538 0.50504 0.20804 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Cl O O N C C C C C C C C C C H H H H 0.002948 0.013109 0.021923 -0.163438 -0.163488 -0.386161 0.694915 -0.313453 -0.309228 0.161791 0.161803 -0.236620 -0.236639 -0.081394 -0.194048 -0.096541 0.279934 0.278832 0.278837 0.286919 0.00000 -1.06902988e+00 -8.00756032e-02 -1.74846708e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7172 -0.2035 -0.0044 2.7248 -97.3185 -107.4688 -126.1359 6.0202 0.1602 0.5054 12.9892 2.8390 -15.8282 6.0202 0.1602 0.5054 -259.1781 -14.0424 -0.2223 -45.7265 -1.0140 0.0539 -38.7556 -3.1787 -0.1879 -0.1759 -4392.2049 -1351.4883 -730.5551 207.1340 6.9402 143.9692 -10.0130 5.0999 -8.8925 -1009.5537 -898.3945 -339.2775 -3.3512 1.9066 45.2586 0 -1967.8351304 6.758E-9 9.404E-5 9.6571468,2.1107155,-11.7678623,4.4758642,0.1190918,0.3757423 C01 [X(C10H4Cl3N1O2)] -1.0690299 -0.0800756 -0.0017485 @ -0.000185529 0.000287281 0.000006041 0.000053626 -0.000096443 -0.000002475 0.000077561 0.000007316 0.000000585 0.000044026 -0.000054080 0.000126435 0.000044097 -0.000031135 -0.000133285 0.000055919 -0.000078681 -0.000002179 -0.000141409 0.000024304 0.000001431 0.000187634 -0.000327240 -0.000000180 -0.000105679 -0.000028541 -0.000010018 -0.000067704 0.000138261 -0.000132433 -0.000062080 0.000062229 0.000142707 0.000086934 -0.000029432 0.000049372 0.000084277 -0.000008230 -0.000050633 0.000060700 0.000106593 0.000002998 0.000002375 0.000176347 0.000005656 0.000007523 -0.000147768 -0.000004440 0.000007221 0.000008183 0.000001418 -0.000071169 0.000004684 0.000017694 -0.000071315 0.000007890 -0.000017708 -0.000007009 -0.000021537 -0.000000988 272.4714999999999 AuxInfo=1/0/N:12,13,15,9,16,14,8,7,10,11,3,2,1,6,4,5/E:(1,2)(9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:20ClClClO1O1NC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s1s7;s7;s4s6;s5s6;s10;s11s12;s2s9;s8;s3s14s15;s9;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000282659 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H4Cl3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.4714999999999 0 1 AuxInfo=1/0/N:12,13,15,9,16,14,8,7,10,11,3,2,1,6,4,5/E:(1,2)(9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:20ClClClO1O1NC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s1s7;s7;s4s6;s5s6;s10;s11s12;s2s9;s8;s3s14s15;s9;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3544.inp" -scrdir="/scratch/" chk=000282659-Freq.chk nprocshared=4 mem=3GB #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 000282659 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000363 0.000106 0.020583 0.006716 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.583981e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1349.5524575743 192 436 192 69 69 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.4714999999999 AuxInfo=1/0/N:12,13,15,9,16,14,8,7,10,11,3,2,1,6,4,5/E:(1,2)(9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:20ClClClO1O1NC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s1s7;s7;s4s6;s5s6;s10;s11s12;s2s9;s8;s3s14s15;s9;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.420826 0.000000 5.523863 3.290208 0.000000 4.010913 6.060625 6.882489 0.000000 4.015673 6.056061 6.882167 4.711723 0.000000 3.078634 5.223170 6.060253 2.390749 2.390776 0.000000 2.797261 4.095966 4.630999 2.986707 2.986513 1.429254 0.000000 1.807506 4.613320 4.078549 3.682022 3.683799 2.479755 1.416049 0.000000 4.104572 2.770635 4.115033 3.683006 3.680246 2.458757 1.411532 2.434381 0.000000 3.664272 6.063895 6.980036 1.250130 3.556212 1.434227 2.538404 3.414218 3.420503 0.000000 3.666608 6.061718 6.979828 3.556188 1.250136 1.434213 2.538242 3.415020 3.419085 2.352372 0.000000 4.498523 7.278212 8.328841 2.485209 3.547580 2.343056 3.733181 4.594527 4.617412 1.505548 2.338059 0.000000 4.499615 7.277158 8.328730 3.547620 2.485138 2.343050 3.733113 4.594864 4.616800 2.338084 1.505522 1.360305 0.000000 4.616672 1.804363 2.810193 4.767621 4.765132 3.750371 2.447380 2.809207 1.407303 4.693501 4.692273 5.970652 5.970087 0.000000 2.774444 4.121958 2.766566 4.770453 4.771688 3.769112 2.458461 1.405694 2.825618 4.692454 4.692953 5.955283 5.955501 2.448115 0.000000 4.088775 2.811583 1.803297 5.225191 5.224635 4.257201 2.827977 2.428897 2.440780 5.211910 5.211583 6.533977 6.533817 1.412461 1.409973 0.000000 4.965427 2.893549 4.982281 3.778353 3.773999 2.675471 2.168365 3.425113 1.093162 3.460246 3.458029 4.484058 4.483068 2.172297 3.918778 3.432763 0.000000 5.305038 8.152758 9.246315 2.854065 4.589329 3.376280 4.717551 5.530714 5.559198 2.273180 3.408230 1.090008 2.217493 6.899732 6.878531 7.468614 5.367554 0.000000 5.306912 8.150855 9.246113 4.589381 2.853957 3.376273 4.717441 5.531280 5.558170 3.408259 2.273157 2.217497 1.090010 6.898743 6.878914 7.468332 5.365880 2.741418 0.000000 2.907684 4.985870 2.886627 5.532386 5.534546 4.653520 3.449336 2.176165 3.918203 5.505144 5.506061 6.725957 6.726380 3.437969 1.092587 2.174380 5.011364 7.613592 7.614350 0.000000 C10H4Cl3NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.4714999999999 AuxInfo=1/0/N:12,13,15,9,16,14,8,7,10,11,3,2,1,6,4,5/E:(1,2)(9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:20ClClClO1O1NC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s1s7;s7;s4s6;s5s6;s10;s11s12;s2s9;s8;s3s14s15;s9;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;; 0.6458940 0.2362441 0.2045738 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= 6786 NPrTT= 33756 LenC2= 5821 LenP2D= 18891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.45D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 185 185 185 185 185 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1967.55255835718 -1967.33746373452 0.215094622661 -1967.75293770326 -0.415473968748 -1967.78125791688 -0.028320213620 -1967.83012097911 -0.048863062227 -1967.83438740909 -0.004266429983 -1967.83494983020 -0.000562421103 -1967.83501173380 -0.000061903607 -1967.83501842902 -0.000006695213 -1967.83513545345 -0.000117024435 -1967.83513511055 0.000000342906 -1967.83513540952 -0.000000298976 -1967.83513575531 -0.000000345787 -1967.83513588342 -0.000000128115 -1967.83513588976 -0.000000006341 -1967.83513589032 -0.000000000557 -1967.83513589039 -0.000000000073 -1967.83513589040 -0.000000000009 -1967.83513589038 0.000000000022 -1967.83513589 19 1.961297876099e+03 -7.349297660892e+03 2.070612191327e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378882. IVT= 131794 IEndB= 131794 NGot= 402653184 MDV= 230868735 LenX= 230868735 LenY= 230831430 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= 18528 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175253434. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.35D-14 1.59D-09 XBig12= 3.98D+02 1.52D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.35D-14 1.59D-09 XBig12= 2.29D+02 2.84D+00. 60 vectors produced by pass 2 Test12= 1.35D-14 1.59D-09 XBig12= 2.92D+00 2.63D-01. 60 vectors produced by pass 3 Test12= 1.35D-14 1.59D-09 XBig12= 7.28D-03 1.52D-02. 60 vectors produced by pass 4 Test12= 1.35D-14 1.59D-09 XBig12= 3.08D-06 2.88D-04. 23 vectors produced by pass 5 Test12= 1.35D-14 1.59D-09 XBig12= 3.29D-10 2.98D-06. 3 vectors produced by pass 6 Test12= 1.35D-14 1.59D-09 XBig12= 6.56D-14 2.82D-08. 1 vectors produced by pass 7 Test12= 1.35D-14 1.59D-09 XBig12= 1.82D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 327 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.378 -7.416 127.788 -0.007 0.060 109.521 337.247 -22.995 244.737 -0.073 0.408 301.547 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1012.600S 2018-03-26T14:55:02.000+02:00 -100.73353 -100.73223 -100.73027 -18.79451 -18.79451 -14.08084 -10.05068 -10.05066 -10.00813 -10.00501 -10.00430 -9.99827 -9.96563 -9.96513 -9.96000 -9.95993 -9.21238 -9.21111 -9.20915 -7.03848 -7.03738 -7.03544 -7.02429 -7.02381 -7.02304 -7.02231 -7.02103 -7.02039 -1.01140 -0.99423 -0.91655 -0.86411 -0.82896 -0.80529 -0.79090 -0.76650 -0.71207 -0.68657 -0.64530 -0.61417 -0.59395 -0.57338 -0.53978 -0.49310 -0.48488 -0.46596 -0.45140 -0.43464 -0.43410 -0.42900 -0.42274 -0.40396 -0.39998 -0.38990 -0.38721 -0.37710 -0.37473 -0.34723 -0.32263 -0.30512 -0.29626 -0.29543 -0.29386 -0.28461 -0.27146 -0.26740 -0.26167 -0.24688 -0.23882 -0.15513 -0.08875 -0.08160 -0.06959 -0.03772 -0.02514 -0.00787 -0.00032 0.04558 0.08044 0.09367 0.10130 0.11416 0.12627 0.13062 0.13920 0.15028 0.16618 0.18261 0.19692 0.19909 0.22894 0.23921 0.25074 0.25509 0.27072 0.28086 0.29086 0.29614 0.31067 0.31707 0.31981 0.32076 0.33231 0.34709 0.35031 0.35349 0.35720 0.36693 0.36916 0.38922 0.39969 0.41050 0.41655 0.42954 0.43087 0.43517 0.44771 0.47528 0.48423 0.48745 0.50830 0.51208 0.52041 0.56465 0.58321 0.60448 0.60995 0.61527 0.63400 0.65436 0.67708 0.68756 0.68861 0.69059 0.70136 0.70730 0.75189 0.75468 0.76343 0.77481 0.78209 0.81583 0.82784 0.85413 0.86214 0.88154 0.88524 0.90783 0.92770 0.94608 0.98894 0.99333 1.03520 1.05293 1.07787 1.13873 1.14043 1.17929 1.25709 1.30327 1.35987 1.49686 1.65401 1.66652 5.83128 5.83465 5.86360 5.87034 5.87054 5.88467 5.89351 5.89830 5.93549 8.70499 8.83094 8.88803 22.20001 22.32826 22.40738 22.46000 22.47150 22.54171 22.60885 22.63460 22.64366 22.74084 31.51765 41.50901 41.50910 217.59777 217.73851 217.80405 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Cl O O N C C C C C C C C C C H H H H 0.002839 0.013093 0.021842 -0.163447 -0.163488 -0.386132 0.694853 -0.313090 -0.309357 0.161769 0.161748 -0.236621 -0.236622 -0.081480 -0.194201 -0.096326 0.279995 0.278835 0.278838 0.286953 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl O O N C C C C C C C C C C 0.002839 0.013093 0.021842 -0.163447 -0.163488 -0.386132 0.694853 -0.313090 -0.029363 0.161769 0.161748 0.042214 0.042216 -0.081480 0.092752 -0.096326 0.00000 -1.05493996e+00 -1.90969798e-01 7.38916434e-05 1.99377893e+02 -7.41576442e+00 1.27787519e+02 -7.31077405e-03 5.97149381e-02 1.09520793e+02 -14.8823 -4.2458 -3.4810 -0.0013 0.0004 0.0016 9.7054 46.1917 62.3124 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.4124 46.1871 62.3072 81.6128 124.5978 158.4694 169.8024 180.9226 226.6921 236.6310 289.1194 299.8609 314.4020 367.6213 391.1851 450.5924 473.2870 519.6131 545.9138 578.0650 617.5311 630.4237 641.3962 674.1479 679.7576 709.9271 735.0281 805.9335 828.8104 863.0010 883.6074 944.6291 959.3349 1011.9626 1038.0448 1070.7860 1096.9676 1116.8535 1201.1955 1232.8801 1287.0592 1309.6749 1356.3893 1377.3892 1458.5385 1557.3379 1584.6987 1587.6667 1638.3404 1686.6795 3178.0200 3183.5299 3206.4042 3234.2736 13.0654 13.9052 7.2212 17.6240 11.8773 9.4499 18.7502 30.7239 6.3424 17.1792 4.2565 10.7988 27.0092 10.8049 13.3839 3.1877 11.0384 5.4965 5.0124 8.6085 8.1220 4.7236 3.3531 7.2257 6.5092 4.0059 6.9656 10.8557 2.0283 1.4830 1.4523 1.3134 6.6292 4.5215 2.5584 1.5323 5.7296 2.1894 4.3232 1.2029 1.7108 8.9163 7.7191 6.4005 4.1082 10.0440 7.0018 8.2115 11.9217 11.7599 1.0933 1.0935 1.0897 1.1105 0.0016 0.0175 0.0165 0.0692 0.1086 0.1398 0.3185 0.5925 0.1920 0.5668 0.2096 0.5721 1.5730 0.8603 1.2067 0.3813 1.4568 0.8744 0.8801 1.6949 1.8249 1.1061 0.8127 1.9348 1.7721 1.1895 2.2173 4.1544 0.8209 0.6507 0.6681 0.6905 3.5946 2.7281 1.6243 1.0351 4.0622 1.6091 3.6752 1.0772 1.6698 9.0108 8.3673 7.1545 5.1491 14.3523 10.3599 12.1953 18.8538 19.7115 6.5060 6.5297 6.6008 6.8443 0.0032 0.5177 1.5612 0.2527 8.0797 0.7531 0.3849 0.1609 0.0412 1.0865 0.0106 0.0385 0.1469 0.2644 18.1558 12.3081 8.0601 1.2949 2.7055 53.3545 0.7687 5.0776 2.4009 3.4588 28.8631 17.4405 0.5449 11.8119 73.1914 11.0495 10.0001 0.0080 48.1077 10.3770 63.9486 23.3060 70.9737 35.2793 84.5655 0.2751 1.7210 62.5770 11.6486 97.2896 319.7399 0.0226 5.1022 0.7509 440.4976 2.8689 0.8992 1.5233 0.0959 0.4745 17 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.00 0.00 -0.19 0.00 0.00 0.21 0.00 0.00 -0.07 0.12 -0.46 0.02 -0.12 0.46 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 0.10 0.06 -0.23 0.03 -0.06 0.23 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