Gaussian 09 GINC-KIMIK2022 CBGUSER 000299308 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 207.5501999999999 0 1 AuxInfo=1/0/N:10,13,12,14,8,9,11,7,1,5,6,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1/rA:21ClOO1O1NNCC3C3CC3C3C3C3HHHHHHH/rB:;;;;s1;s5;s2s7;s3s6s7;s7;s4s5s6;s8;s12;s2s13;s5;s10;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29148.inp" -scrdir="/scratch/" chk=000299308.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000299308 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 4 5 5 5 6 6 7 7 7 8 10 10 10 12 12 13 13 14 6 8 14 9 11 7 11 15 9 11 8 9 10 12 16 17 18 13 19 14 20 21 1.6846 1.4082 1.3996 1.1958 1.1991 1.5005 1.4149 1.0187 1.4205 1.4519 1.494 1.5751 1.523 1.3709 1.0997 1.1003 1.0997 1.4425 1.077 1.3695 1.0744 1.068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 8 7 7 11 1 1 9 5 5 5 8 8 9 2 2 7 3 3 6 7 7 7 16 16 17 4 4 5 8 8 13 12 12 14 2 2 13 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 11 15 15 9 11 11 8 9 10 9 10 10 7 12 12 6 7 7 16 17 18 17 18 18 5 6 6 13 19 19 14 20 20 13 21 21 105.4104 112.4278 118.8171 121.122 123.5729 121.4002 114.6979 111.8601 103.1583 110.3562 109.3435 111.8258 109.947 114.6179 110.4099 134.9572 125.8069 129.9899 104.2013 111.3289 111.2118 111.9027 107.4117 106.9808 107.772 129.2827 125.8005 104.8554 106.6789 127.7922 125.5289 106.887 125.0307 128.0822 110.613 112.8288 136.5582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 14 14 8 8 11 11 11 15 15 15 7 7 15 15 1 1 11 11 1 1 9 9 5 5 9 9 10 10 5 5 8 8 10 10 5 5 5 8 8 8 9 9 9 2 2 7 7 8 8 19 19 12 12 20 20 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 8 8 14 14 7 7 7 7 7 7 11 11 11 11 9 9 9 9 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 7 12 13 21 8 9 10 8 9 10 4 6 4 6 3 7 3 7 4 5 4 5 2 12 2 12 2 12 3 6 3 6 3 6 16 17 18 16 17 18 16 17 18 13 19 13 19 14 20 14 20 2 21 2 21 -179.0678 -0.2629 0.2616 -179.6919 -108.9191 8.4878 125.9024 40.9924 158.3992 -84.1861 175.8252 -6.938 26.6961 -156.0671 -4.1792 176.2757 -177.6611 2.7938 6.0682 -171.2948 179.7063 2.3433 -40.7091 140.8738 -154.3366 27.2462 83.653 -94.7641 174.0351 -6.4464 -66.7999 112.7186 56.3328 -124.1488 68.7524 -171.5034 -50.911 -56.4456 63.2986 -176.1091 -178.1089 -58.3647 62.2276 0.1672 -179.8612 178.6319 -1.3965 -0.0023 179.9163 -179.9747 -0.0561 -0.1647 179.773 179.92 -0.1423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26879 LenC2= 4838 LenP2D= 16659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.03D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00375 0.00462 0.00513 0.01162 0.01205 0.01477 0.01866 0.02059 0.02194 0.02323 0.02551 0.03374 0.04175 0.05015 0.05735 0.05850 0.06502 0.08500 0.12786 0.14259 0.15778 0.15974 0.15981 0.16008 0.16033 0.16068 0.18915 0.20398 0.22471 0.23987 0.24752 0.24944 0.25052 0.25287 0.27104 0.28803 0.30421 0.31608 0.33664 0.33709 0.33766 0.33994 0.35787 0.36450 0.36825 0.37667 0.39252 0.40414 0.41696 0.42180 0.44830 0.47129 0.47963 0.52106 0.98527 1.05792 RFO step: Lambda=-1.76318607D-07. 1 2 0.00072373 0.00000036 0.00000054 0.00000049 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3.37048 2.67413 2.66561 2.35837 2.35178 2.80746 2.61119 1.92617 2.63792 2.76186 2.85647 2.95611 2.93273 2.61153 2.08557 2.08365 2.08516 2.74192 2.05547 2.61158 2.05606 2.05254 1.85590 1.99891 2.14535 2.12835 2.16238 2.11313 2.00744 1.94113 1.78716 1.95072 1.91300 1.95016 1.91475 1.99974 1.91622 2.36679 2.24815 2.21168 1.82321 1.91402 1.91071 1.92795 1.90042 1.90456 1.90592 2.27431 2.20163 1.80723 1.86620 2.19395 2.22292 1.87076 2.21001 2.20242 1.91568 2.01702 2.35048 -3.12157 -0.00673 0.00545 -3.13179 -2.02981 0.01213 2.06041 0.95859 3.00052 -1.23438 3.11622 -0.03043 0.12616 -3.02049 0.00693 3.13116 3.12569 -0.03325 0.01359 -3.12322 -3.10588 0.04049 -0.92387 2.25370 -2.88746 0.29011 1.26940 -1.83621 3.13734 0.01262 -1.08385 2.07461 1.06354 -2.06118 1.19577 -3.00342 -0.90404 -0.99222 1.09178 -3.09202 -3.11753 -1.03353 1.06585 0.00540 -3.12087 3.11222 -0.01405 -0.00195 3.13912 3.12399 -0.01813 -0.00223 3.13384 3.13988 -0.00723 0.00013 0.00000 -0.00006 -0.00014 -0.00014 0.00003 0.00007 -0.00002 -0.00003 -0.00007 -0.00002 0.00007 -0.00008 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00003 0.00005 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00051 -0.00002 -0.00008 0.00003 -0.00004 0.00024 0.00015 -0.00003 -0.00024 -0.00023 -0.00001 0.00017 -0.00013 0.00001 -0.00003 -0.00002 -0.00002 -0.00007 -0.00004 -0.00001 -0.00004 -0.00006 -0.00002 -0.00009 0.00009 0.00006 -0.00006 -0.00013 0.00019 0.00003 -0.00008 -0.00003 -0.00007 -0.00002 0.00017 0.00001 -0.00001 0.00000 0.00021 -0.00020 -0.00001 -0.00002 0.00004 0.00010 -0.00001 -0.00007 -0.00005 -0.00007 0.00007 0.00000 0.00002 -0.00015 0.00013 -0.00003 0.00016 -0.00013 0.00005 -0.00002 -0.00003 -0.00019 -0.00010 -0.00001 -0.00001 0.00005 -0.00006 0.00008 0.00052 0.00041 0.00055 0.00035 0.00021 -0.00013 -0.00026 -0.00014 0.00001 0.00011 0.00026 -0.00018 -0.00005 -0.00043 -0.00030 0.00032 0.00019 0.00044 0.00031 0.00029 0.00016 0.00003 -0.00012 -0.00001 -0.00016 0.00003 -0.00012 0.00003 0.00004 0.00007 0.00003 0.00004 0.00007 0.00001 0.00002 0.00005 0.00016 -0.00008 0.00028 0.00005 -0.00016 -0.00007 0.00008 0.00017 0.00010 0.00011 0.00001 0.00001 0.00019 0.00003 -0.00008 -0.00012 -0.00008 0.00006 0.00013 0.00000 0.00004 -0.00020 -0.00001 0.00018 -0.00026 0.00001 0.00001 0.00002 0.00001 -0.00004 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00008 -0.00010 -0.00005 -0.00006 -0.00002 0.00009 -0.00014 0.00001 -0.00006 -0.00014 0.00017 0.00015 0.00005 0.00001 -0.00004 0.00000 0.00007 -0.00007 0.00007 0.00006 0.00007 -0.00009 -0.00007 -0.00005 -0.00015 0.00010 0.00005 -0.00003 0.00004 -0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00048 -0.00001 0.00084 0.00005 0.00114 0.00092 0.00107 -0.00052 -0.00075 -0.00059 -0.00080 -0.00062 0.00084 0.00103 0.00000 -0.00004 0.00057 0.00053 0.00074 0.00057 0.00019 0.00002 -0.00018 -0.00081 -0.00003 -0.00066 -0.00024 -0.00087 -0.00085 -0.00081 -0.00108 -0.00103 -0.00085 -0.00081 0.00001 -0.00002 0.00000 0.00012 0.00009 0.00011 0.00008 0.00005 0.00007 -0.00077 0.00001 -0.00016 0.00062 0.00128 0.00058 0.00048 -0.00022 -0.00131 -0.00031 -0.00062 0.00039 0.00071 0.00001 -0.00016 -0.00009 -0.00012 0.00030 0.00028 -0.00003 -0.00020 -0.00043 -0.00002 0.00034 -0.00039 0.00002 -0.00002 0.00000 -0.00002 -0.00011 -0.00003 0.00002 -0.00006 -0.00006 -0.00002 -0.00017 0.00000 0.00001 -0.00012 -0.00015 0.00029 -0.00012 -0.00007 -0.00009 -0.00021 0.00015 0.00032 0.00006 0.00000 -0.00004 0.00021 -0.00013 -0.00008 0.00006 0.00011 0.00017 -0.00010 -0.00014 -0.00010 -0.00023 0.00018 0.00005 -0.00001 -0.00010 0.00011 -0.00001 0.00016 -0.00015 0.00005 -0.00003 -0.00002 -0.00067 -0.00011 0.00084 0.00004 0.00119 0.00085 0.00114 0.00000 -0.00033 -0.00004 -0.00046 -0.00041 0.00072 0.00076 -0.00015 -0.00004 0.00068 0.00079 0.00057 0.00052 -0.00023 -0.00028 0.00014 -0.00062 0.00041 -0.00035 0.00005 -0.00071 -0.00082 -0.00093 -0.00109 -0.00120 -0.00082 -0.00093 0.00004 0.00002 0.00007 0.00015 0.00013 0.00018 0.00009 0.00007 0.00012 -0.00061 -0.00007 0.00012 0.00067 0.00112 0.00051 0.00056 -0.00005 -0.00121 -0.00020 -0.00061 0.00040 3.37118 2.67414 2.66545 2.35827 2.35166 2.80776 2.61147 1.92613 2.63772 2.76143 2.85645 2.95645 2.93234 2.61156 2.08555 2.08365 2.08514 2.74181 2.05544 2.61160 2.05600 2.05248 1.85587 1.99874 2.14535 2.12836 2.16226 2.11299 2.00773 1.94102 1.78709 1.95062 1.91280 1.95031 1.91507 1.99980 1.91622 2.36675 2.24836 2.21155 1.82313 1.91408 1.91082 1.92812 1.90032 1.90442 1.90582 2.27409 2.20180 1.80728 1.86619 2.19384 2.22303 1.87074 2.21018 2.20226 1.91572 2.01699 2.35047 -3.12224 -0.00684 0.00629 -3.13174 -2.02862 0.01298 2.06155 0.95858 3.00019 -1.23442 3.11576 -0.03085 0.12688 -3.01973 0.00678 3.13113 3.12637 -0.03247 0.01416 -3.12270 -3.10611 0.04021 -0.92373 2.25309 -2.88705 0.28976 1.26945 -1.83692 3.13652 0.01169 -1.08494 2.07341 1.06272 -2.06211 1.19581 -3.00340 -0.90397 -0.99207 1.09191 -3.09185 -3.11744 -1.03346 1.06597 0.00479 -3.12094 3.11234 -0.01339 -0.00083 3.13963 3.12455 -0.01818 -0.00344 3.13363 3.13928 -0.00683 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000030 0.002966 0.000724 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.333498e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 4 5 5 5 6 6 7 7 7 8 10 10 10 12 12 13 13 14 6 8 14 9 11 7 11 15 9 11 8 9 10 12 16 17 18 13 19 14 20 21 1.7836 1.4151 1.4106 1.248 1.2445 1.4856 1.3818 1.0193 1.3959 1.4615 1.5116 1.5643 1.5519 1.382 1.1036 1.1026 1.1034 1.451 1.0877 1.382 1.088 1.0862 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 8 7 7 11 1 1 9 5 5 5 8 8 9 2 2 7 3 3 6 7 7 7 16 16 17 4 4 5 8 8 13 12 12 14 2 2 13 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 11 15 15 9 11 11 8 9 10 9 10 10 7 12 12 6 7 7 16 17 18 17 18 18 5 6 6 13 19 19 14 20 20 13 21 21 106.335 114.5291 122.9197 121.9453 123.8955 121.0735 115.0179 111.2186 102.3969 111.7679 109.607 111.7358 109.7073 114.5764 109.7916 135.6069 128.8094 126.7201 104.4624 109.6653 109.4758 110.4635 108.8858 109.1231 109.2012 130.3086 126.1439 103.5468 106.9255 125.7038 127.3641 107.1864 126.6245 126.1891 109.7602 115.5665 134.6727 -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|-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 D48 D49 D50 D51 D52 D53 D54 14 14 8 8 11 11 11 15 15 15 7 7 15 15 1 1 11 11 1 1 9 9 5 5 9 9 10 10 5 5 8 8 10 10 5 5 5 8 8 8 9 9 9 2 2 7 7 8 8 19 19 12 12 20 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 8 8 14 14 7 7 7 7 7 7 11 11 11 11 9 9 9 9 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 7 12 13 21 8 9 10 8 9 10 4 6 4 6 3 7 3 7 4 5 4 5 2 12 2 12 2 12 3 6 3 6 3 6 16 17 18 16 17 18 16 17 18 13 19 13 19 14 20 14 20 2 21 2 -178.853 -0.3855 0.3123 -179.4382 -116.2997 0.6948 118.0528 54.9229 171.9174 -70.7246 178.5461 -1.7437 7.2284 -173.0613 0.3968 179.4024 179.089 -1.9053 0.7788 -178.9476 -177.9538 2.3198 -52.9339 129.1277 -165.4395 16.6221 72.7315 -105.207 179.7565 0.7231 -62.1002 118.8664 60.9366 -118.0968 68.5123 -172.0831 -51.7977 -56.85 62.5546 -177.16 -178.6213 -59.2167 61.0687 0.3095 -178.8126 178.3171 -0.8051 -0.1118 179.8581 178.9913 -1.0388 -0.1278 179.5557 179.9021 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.5501999999999 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5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74389 1.22395 0.97483 1.01080 1.11847 0.87395 1.78937 1.80183 1.79491 0.22836 0.22683 0.22804 0.75680 0.91963 0.82526 0.61397 0.85865 0.74161 1.13238 0.85928 0.95638 0.89022 1.08150 1.13371 1.21207 0.25665 0.31334 0.41264 1.13245 0.85918 0.97622 0.83226 1.21408 1.07641 1.12104 0.39397 0.19598 0.35456 1.13245 0.85922 0.97750 0.81831 1.10194 1.15250 1.15944 0.28662 0.30285 0.37276 1.15921 0.83109 0.82288 0.76130 0.99547 0.97626 1.12140 0.20538 0.17024 0.36535 1.15936 0.83083 0.82900 0.82465 0.97259 1.00140 1.06591 0.28112 0.23837 0.38776 1.17434 0.81383 0.73062 0.59863 0.85922 0.80810 0.91053 -0.00778 -0.03858 0.06293 1.17438 0.81393 0.76609 0.31835 0.89518 0.76453 0.89016 -0.10631 0.03589 0.10206 1.17449 0.81400 0.78909 0.22569 0.82146 0.87315 0.80938 0.05986 0.07919 0.10316 1.17421 0.81424 0.72761 0.69680 0.94521 0.92712 0.85543 0.23291 0.20184 0.12479 1.17443 0.81443 0.79191 0.09415 0.86253 0.84108 0.81244 0.10441 0.11137 0.14265 1.17430 0.81415 0.74846 0.54647 0.86977 0.92906 0.85294 0.05293 0.21304 0.19160 1.17434 0.81421 0.75553 0.47380 0.91124 0.86911 0.86254 0.16262 0.03397 0.20459 1.17444 0.81413 0.77539 0.44735 0.74770 0.96676 0.84314 0.08837 0.15629 0.16425 0.48540 0.17648 0.50953 0.25240 0.50751 0.24512 0.50948 0.24556 0.51227 0.19576 0.51495 0.21856 0.51836 0.21239 3.9713 0.3742 -1.3874 4.2233 -85.9501 -93.0143 -82.9931 8.0291 2.8654 -0.6012 1.3691 -5.6951 4.3261 8.0291 2.8654 -0.6012 101.0567 75.5306 -13.4702 40.3345 1.4345 13.9580 14.1213 11.1747 -12.7361 -0.9533 -2356.6576 -825.9457 -617.9345 -13.0492 187.8954 -128.6449 63.4026 142.2523 61.3209 -534.5892 -484.8452 -224.9796 -11.2060 52.9581 -50.9298 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.5501999999999 AuxInfo=1/0/N:10,13,12,14,8,9,11,7,1,5,6,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1/rA:21ClOO1O1NNCC3C3CC3C3C3C3HHHHHHH/rB:;;;;s1;s5;s2s7;s3s6s7;s7;s4s5s6;s8;s12;s2s13;s5;s10;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.176656 0.000000 3.213173 4.493932 0.000000 3.159687 5.048571 4.750946 0.000000 3.944991 2.895468 3.594858 2.383903 0.000000 1.783579 4.473113 2.385326 2.414623 2.234150 0.000000 4.087356 2.463048 2.517747 3.626599 1.485642 2.342302 0.000000 5.034975 1.415089 3.103996 4.575141 2.473365 3.401507 1.511578 0.000000 2.811892 3.793336 1.247995 3.593349 2.377398 1.395929 1.564304 2.513734 0.000000 5.051199 3.128525 3.121842 4.640433 2.515094 3.428886 1.551934 2.535911 2.548108 0.000000 2.829846 4.104631 3.618535 1.244507 1.381781 1.461512 2.412662 3.453789 2.410438 3.507695 0.000000 5.445814 2.288369 3.221446 5.536855 3.710056 4.082767 2.679559 1.381964 3.085530 3.632114 4.441539 0.000000 6.763833 2.284241 4.668860 6.462215 4.596075 5.362497 3.781514 2.276540 4.469453 4.597281 5.471718 1.450961 0.000000 7.103451 1.410579 5.238675 6.186764 4.196923 5.516658 3.660433 2.261642 4.757157 4.338496 5.279803 2.280392 1.381990 0.000000 4.864560 2.733167 4.549753 2.729858 1.019283 3.214014 2.211785 2.832450 3.361169 2.972207 2.106818 4.130130 4.733180 4.047575 0.000000 5.991911 2.820626 4.143935 5.094171 2.838179 4.290459 2.186157 2.760710 3.509357 1.103634 4.062790 3.939190 4.590196 4.035942 2.913390 0.000000 5.402592 3.566212 2.878992 5.526664 3.453804 3.933319 2.182963 2.802458 2.769572 1.102620 4.335318 3.542164 4.548907 4.533752 3.987681 1.794868 0.000000 4.829239 4.089446 3.413457 4.434226 2.720567 3.374610 2.196225 3.489580 2.800314 1.103419 3.429879 4.604164 5.646996 5.371553 3.222798 1.798172 1.798216 0.000000 5.105781 3.336793 2.713157 5.814066 4.228652 4.015483 3.101781 2.201688 2.956735 4.036347 4.706766 1.087709 2.281222 3.334728 4.833997 4.568562 3.760998 4.901833 0.000000 7.523784 3.334866 5.392586 7.407847 5.646841 6.251678 4.815253 3.328843 5.350139 5.610512 6.446121 2.274345 1.088019 2.206655 5.792238 5.615304 5.452180 6.667064 2.760204 0.000000 8.057533 2.119400 6.300187 6.844127 4.909972 6.444041 4.556579 3.263620 5.761801 5.111313 6.041326 3.359562 2.280412 1.086155 4.560640 4.618014 5.367096 6.116611 4.398382 2.790050 0.000000 1.1233509 0.4019172 0.3657178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 158 158 158 158 158 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26879 LenC2= 4823 LenP2D= 16560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.01D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 156 157 157 157 157 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1103.01152485436 -1102.17978477294 0.831740081421 -1102.93673684022 -0.756952067275 -1103.33586020206 -0.399123361840 -1103.33759607047 -0.001735868410 -1103.35796070380 -0.020364633328 -1103.35956699431 -0.001606290515 -1103.35971346995 -0.000146475641 -1103.35977766854 -0.000064198593 -1103.35978247588 -0.000004807341 -1103.35979694858 -0.000014472694 -1103.35979672651 0.000000222073 -1103.35979737791 -0.000000651407 -1103.35979746119 -0.000000083277 -1103.35979749606 -0.000000034867 -1103.35979749796 -0.000000001900 -1103.35979749807 -0.000000000116 -1103.35979749809 -0.000000000019 -1103.35979749811 -0.000000000016 -1103.35979750 19 1.099916191161e+03 -4.602420964983e+03 1.396435278891e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.56242384e+00 1.47210848e-01 -5.45836374e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.035412324 -0.016888890 0.030389069 -0.002762504 -0.003802063 0.000016380 0.020647835 -0.074316959 0.016190672 -0.048259745 0.049856235 0.014601412 -0.002514619 -0.013823397 0.017474615 0.040147264 0.014262252 -0.035691994 -0.014892921 0.000280859 0.001428036 -0.007832702 0.001242369 -0.000644397 -0.022714241 0.080606126 -0.014495181 0.001579153 -0.008949162 -0.014580596 0.053388966 -0.041465343 -0.024649291 0.004363847 0.000149784 0.002614621 -0.000931445 -0.004091327 0.001461281 0.001804608 0.007087259 -0.003858948 -0.002134644 0.003754414 -0.001077005 0.002346806 0.003621224 0.000281739 0.001527472 -0.001819598 0.002315347 -0.003838842 0.000241312 0.001397823 -0.003792010 -0.006870891 0.001970956 0.008740366 0.000721181 0.004795141 0.010539680 0.010204618 0.000060320 0.080606126 0.022132400 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1103.37508485806 -1103.37520153869 -0.000116680624 -1103.37520082024 0.000000718448 -1103.37520195697 -0.000001136735 -1103.37529236104 -0.000090404070 -1103.37529243575 -0.000000074706 -1103.37529245224 -0.000000016487 -1103.37529265864 -0.000000206406 -1103.37529269982 -0.000000041180 -1103.37529270068 -0.000000000858 -1103.37529270089 -0.000000000207 -1103.37529270092 -0.000000000029 -1103.37529270093 -0.000000000012 -1103.37529270 13 1.099244959432e+03 -4.576251029248e+03 1.383803472645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.756690 -18.850155 -18.782956 -18.770804 -14.107563 -14.058280 -10.063944 -10.046800 -10.011792 -9.982863 -9.972417 -9.927487 -9.926830 -9.919554 -9.233068 -7.063364 -7.043157 -7.043014 -1.036940 -1.012829 -0.987229 -0.927675 -0.877168 -0.766562 -0.758801 -0.746125 -0.685615 -0.633538 -0.604284 -0.579063 -0.554761 -0.531039 -0.502863 -0.483309 -0.464047 -0.454158 -0.432756 -0.410350 -0.404231 -0.397180 -0.390276 -0.386010 -0.379032 -0.371391 -0.362328 -0.358359 -0.343797 -0.321151 -0.302150 -0.268791 -0.263739 -0.256297 -0.246755 -0.241138 -0.223204 -0.118139 -0.077996 -0.055377 -0.014823 0.005039 0.042688 0.067207 0.070154 0.088324 0.102374 0.103837 0.112182 0.121117 0.130850 0.135942 0.152896 0.158008 0.164259 0.189031 0.195472 0.209136 0.211927 0.233624 0.244528 0.249199 0.261067 0.269146 0.283511 0.286421 0.301128 0.317360 0.317698 0.327734 0.340572 0.345599 0.359905 0.362828 0.374520 0.396909 0.415741 0.424114 0.429001 0.448670 0.463693 0.472142 0.490823 0.506115 0.526607 0.545770 0.549600 0.568038 0.575003 0.603470 0.621686 0.636897 0.656906 0.664883 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-0.27525 0.13513 -0.70183 -0.34803 0.31875 0.15285 0.81507 0.06730 -1.55076 3.18004 -0.01613 -0.07482 -1.34618 -1.71632 1.79692 -0.30253 0.15059 0.09132 0.31643 -0.78393 -0.01003 -0.00636 -0.00052 -0.01265 -0.07605 0.03740 -0.00955 -0.01085 -0.01741 0.00683 -0.02813 0.04745 0.00751 -0.01474 -0.05843 -0.01835 -0.00578 -0.00238 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74392 1.22390 0.97534 1.01067 1.12286 0.87329 1.78919 1.80118 1.79417 0.22866 0.22718 0.22838 0.74927 0.90739 0.81139 0.65632 0.86990 0.75583 1.13239 0.85929 0.95567 0.89475 1.06060 1.14835 1.21133 0.24460 0.34136 0.40612 1.13255 0.85911 0.97901 0.85886 1.21952 1.03909 1.11150 0.40590 0.22178 0.37367 1.13255 0.85914 0.98086 0.84071 1.09194 1.14701 1.13692 0.29729 0.32728 0.38709 1.15911 0.83119 0.81747 0.73347 0.99907 0.99526 1.13125 0.18497 0.19051 0.36466 1.15948 0.83075 0.83532 0.82197 0.94919 0.98780 1.05475 0.25685 0.21841 0.39894 1.17437 0.81383 0.73251 0.59901 0.85743 0.79735 0.90952 0.00214 -0.03066 0.06762 1.17441 0.81397 0.76535 0.33338 0.87432 0.78137 0.87708 -0.11714 0.07131 0.06820 1.17451 0.81403 0.78862 0.24010 0.82133 0.86981 0.79894 0.05271 0.08121 0.11523 1.17425 0.81425 0.72787 0.70560 0.94358 0.92908 0.83754 0.21809 0.20401 0.11824 1.17448 0.81446 0.79291 0.10185 0.86062 0.82835 0.80797 0.09956 0.11686 0.14537 1.17434 0.81416 0.74893 0.55992 0.86669 0.90370 0.86387 0.05290 0.20897 0.19012 1.17437 0.81423 0.75488 0.48663 0.90436 0.85242 0.86927 0.14878 0.07386 0.17752 1.17447 0.81415 0.77379 0.46034 0.75039 0.93898 0.84862 0.09077 0.16626 0.14928 0.48241 0.16910 0.50734 0.25524 0.50547 0.23970 0.50823 0.25296 0.50723 0.20480 0.50936 0.23194 0.50963 0.22739 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O O N N C C C C C C C C H H H H H H H 0.231166 -0.254456 -0.200987 -0.200796 -0.406946 -0.513449 0.076890 0.357755 0.243512 -0.672503 0.257585 -0.383596 -0.256314 -0.167054 0.348486 0.237417 0.254830 0.238807 0.287968 0.258697 0.262986 0.00000 1.52579390e+00 3.01110362e-01 -7.00861642e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8782 0.7653 -1.7814 4.3358 -86.6572 -94.3913 -81.6527 8.7989 3.1305 -1.5094 0.9099 -6.8242 5.9143 8.7989 3.1305 -1.5094 113.8291 85.8504 -12.3020 36.6457 4.8723 13.2430 13.3759 14.2021 -13.3842 0.2789 -2476.7702 -840.2326 -618.1720 -3.9395 179.6968 -153.1025 76.5091 150.6598 71.8745 -559.1226 -499.0843 -222.7079 -14.3072 48.7268 -58.0154 0 -1103.3752927 6.524E-9 7.003E-5 0.676475,-5.0736292,4.3971542,6.5417892,2.3274276,-1.1221929 C01 [X(C8H7Cl1N2O3)] 1.5257939 0.3011104 -0.7008616 @ -0.000104146 -0.000029854 0.000077958 0.000057771 0.000002145 -0.000006385 -0.000033396 0.000130904 -0.000045286 0.000124578 -0.000065516 -0.000043091 0.000033697 0.000086703 -0.000070917 0.000175078 0.000146338 -0.000142017 0.000080865 -0.000051532 -0.000120254 -0.000002064 0.000002148 -0.000015755 -0.000052201 -0.000169559 0.000147204 -0.000022227 0.000059712 0.000111750 -0.000200358 -0.000022516 0.000108476 0.000017859 0.000021516 0.000046864 -0.000004405 -0.000064006 -0.000000457 -0.000065329 0.000019322 0.000001827 0.000008035 -0.000015305 0.000000489 0.000000527 -0.000019693 -0.000009886 -0.000002462 -0.000009741 -0.000007712 0.000009047 -0.000009324 -0.000013225 -0.000008256 0.000007253 -0.000001557 -0.000005548 0.000002123 -0.000014015 -0.000007063 -0.000021117 -0.000004011 207.5501999999999 AuxInfo=1/0/N:10,13,12,14,8,9,11,7,1,5,6,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1/rA:21ClOO1O1NNCC3C3CC3C3C3C3HHHHHHH/rB:;;;;s1;s5;s2s7;s3s6s7;s7;s4s5s6;s8;s12;s2s13;s5;s10;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000299308 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H7ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.5501999999999 0 1 AuxInfo=1/0/N:10,13,12,14,8,9,11,7,1,5,6,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1/rA:21ClOO1O1NNCC3C3CC3C3C3C3HHHHHHH/rB:;;;;s1;s5;s2s7;s3s6s7;s7;s4s5s6;s8;s12;s2s13;s5;s10;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29797.inp" -scrdir="/scratch/" chk=000299308-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 000299308 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000220 0.000082 0.031775 0.010634 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.839295e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 989.8272417214 162 376 162 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.5501999999999 AuxInfo=1/0/N:10,13,12,14,8,9,11,7,1,5,6,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1/rA:21ClOO1O1NNCC3C3CC3C3C3C3HHHHHHH/rB:;;;;s1;s5;s2s7;s3s6s7;s7;s4s5s6;s8;s12;s2s13;s5;s10;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.176656 0.000000 3.213173 4.493933 0.000000 3.159688 5.048571 4.750946 0.000000 3.944991 2.895468 3.594859 2.383903 0.000000 1.783579 4.473114 2.385326 2.414622 2.234151 0.000000 4.087356 2.463048 2.517748 3.626599 1.485642 2.342302 0.000000 5.034975 1.415090 3.103995 4.575141 2.473366 3.401507 1.511578 0.000000 2.811893 3.793336 1.247995 3.593349 2.377399 1.395929 1.564304 2.513733 0.000000 5.051199 3.128526 3.121842 4.640433 2.515095 3.428887 1.551934 2.535911 2.548108 0.000000 2.829845 4.104631 3.618535 1.244507 1.381782 1.461512 2.412662 3.453790 2.410438 3.507696 0.000000 5.445814 2.288369 3.221446 5.536855 3.710056 4.082767 2.679559 1.381964 3.085530 3.632114 4.441539 0.000000 6.763833 2.284241 4.668860 6.462215 4.596076 5.362498 3.781514 2.276541 4.469453 4.597281 5.471718 1.450960 0.000000 7.103451 1.410579 5.238676 6.186765 4.196924 5.516659 3.660434 2.261643 4.757157 4.338497 5.279804 2.280392 1.381990 0.000000 4.864561 2.733167 4.549754 2.729858 1.019284 3.214015 2.211786 2.832451 3.361170 2.972208 2.106819 4.130130 4.733180 4.047576 0.000000 5.991911 2.820626 4.143935 5.094171 2.838180 4.290460 2.186158 2.760709 3.509357 1.103634 4.062791 3.939189 4.590196 4.035942 2.913390 0.000000 5.402592 3.566213 2.878993 5.526665 3.453804 3.933320 2.182963 2.802457 2.769572 1.102620 4.335318 3.542164 4.548907 4.533753 3.987682 1.794868 0.000000 4.829239 4.089447 3.413457 4.434226 2.720567 3.374610 2.196225 3.489579 2.800314 1.103418 3.429879 4.604164 5.646996 5.371553 3.222799 1.798172 1.798217 0.000000 5.105782 3.336793 2.713158 5.814067 4.228653 4.015484 3.101781 2.201688 2.956736 4.036347 4.706767 1.087709 2.281221 3.334728 4.833998 4.568562 3.760999 4.901833 0.000000 7.523784 3.334866 5.392586 7.407847 5.646841 6.251678 4.815253 3.328844 5.350139 5.610512 6.446121 2.274345 1.088019 2.206654 5.792238 5.615304 5.452180 6.667063 2.760203 0.000000 8.057532 2.119399 6.300186 6.844126 4.909971 6.444040 4.556578 3.263620 5.761801 5.111313 6.041327 3.359562 2.280413 1.086155 4.560639 4.618014 5.367096 6.116611 4.398381 2.790050 0.000000 C8H7ClN2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.5501999999999 AuxInfo=1/0/N:10,13,12,14,8,9,11,7,1,5,6,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1/rA:21ClOO1O1NNCC3C3CC3C3C3C3HHHHHHH/rB:;;;;s1;s5;s2s7;s3s6s7;s7;s4s5s6;s8;s12;s2s13;s5;s10;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 1.1233506 0.4019172 0.3657177 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= 5253 NPrTT= 26879 LenC2= 4823 LenP2D= 16560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.01D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 156 157 157 157 157 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1103.01743142409 -1102.04199902077 0.975432403322 -1102.93473025801 -0.892731237246 -1103.32996832150 -0.395238063487 -1103.32286604503 0.007102276466 -1103.35894895619 -0.036082911157 -1103.37454106371 -0.015592107522 -1103.37504281860 -0.000501754883 -1103.37514585368 -0.000103035082 -1103.37516375097 -0.000017897294 -1103.37516499817 -0.000001247199 -1103.37530316083 -0.000138162658 -1103.37530342069 -0.000000259859 -1103.37530316062 0.000000260063 -1103.37530347286 -0.000000312233 -1103.37530348465 -0.000000011793 -1103.37530348503 -0.000000000377 -1103.37530348507 -0.000000000041 -1103.37530348506 0.000000000003 -1103.37530349 19 1.099244787946e+03 -4.576250379748e+03 1.383803046596e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431030. IVT= 99532 IEndB= 99532 NGot= 939524096 MDV= 852258359 LenX= 852258359 LenY= 852231674 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337963. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.92D-15 1.52D-09 XBig12= 2.43D+02 6.68D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.92D-15 1.52D-09 XBig12= 9.53D+01 1.76D+00. 63 vectors produced by pass 2 Test12= 8.92D-15 1.52D-09 XBig12= 5.12D-01 1.03D-01. 63 vectors produced by pass 3 Test12= 8.92D-15 1.52D-09 XBig12= 6.22D-04 5.31D-03. 56 vectors produced by pass 4 Test12= 8.92D-15 1.52D-09 XBig12= 3.15D-07 5.98D-05. 12 vectors produced by pass 5 Test12= 8.92D-15 1.52D-09 XBig12= 2.94D-11 5.61D-07. 3 vectors produced by pass 6 Test12= 8.92D-15 1.52D-09 XBig12= 4.49D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 323 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.893 -0.068 111.378 -4.317 0.175 80.844 255.082 6.483 247.318 -20.423 -5.458 136.008 (Enter /mnt/data/applications/G09/g09/l716.exe) PT924.500S 2018-04-20T04:08:26.000+02:00 -100.75670 -18.85015 -18.78296 -18.77081 -14.10758 -14.05831 -10.06396 -10.04681 -10.01180 -9.98285 -9.97241 -9.92748 -9.92682 -9.91955 -9.23308 -7.06337 -7.04317 -7.04302 -1.03694 -1.01284 -0.98723 -0.92768 -0.87718 -0.76657 -0.75880 -0.74612 -0.68561 -0.63354 -0.60429 -0.57907 -0.55476 -0.53104 -0.50286 -0.48331 -0.46406 -0.45417 -0.43276 -0.41035 -0.40423 -0.39718 -0.39028 -0.38601 -0.37903 -0.37139 -0.36233 -0.35836 -0.34379 -0.32115 -0.30216 -0.26879 -0.26374 -0.25631 -0.24676 -0.24114 -0.22320 -0.11815 -0.07800 -0.05537 -0.01483 0.00504 0.04268 0.06720 0.07014 0.08833 0.10237 0.10384 0.11219 0.12111 0.13085 0.13594 0.15288 0.15801 0.16425 0.18903 0.19546 0.20907 0.21188 0.23358 0.24452 0.24921 0.26106 0.26913 0.28356 0.28638 0.30110 0.31737 0.31768 0.32771 0.34056 0.34560 0.35989 0.36283 0.37450 0.39688 0.41578 0.42414 0.42898 0.44866 0.46371 0.47215 0.49082 0.50609 0.52661 0.54578 0.54958 0.56804 0.57499 0.60347 0.62167 0.63691 0.65692 0.66491 0.68392 0.69899 0.73461 0.75483 0.76796 0.77067 0.77826 0.80368 0.81871 0.83486 0.85518 0.87697 0.88261 0.91079 0.92429 0.93544 0.95463 1.02114 1.07046 1.09136 1.09501 1.11475 1.12231 1.16049 1.17705 1.23997 1.35735 1.38724 1.47069 1.62811 1.69944 1.73895 5.82245 5.86079 5.87252 8.58086 22.30211 22.37107 22.42844 22.46788 22.56164 22.59987 22.64590 22.70490 31.39590 31.48638 41.49212 41.51312 41.53401 217.44587 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O O N N C C C C C C C C H H H H H H H 0.231205 -0.254497 -0.200989 -0.200790 -0.406863 -0.513370 0.076831 0.358120 0.243436 -0.672579 0.257445 -0.383898 -0.256323 -0.167076 0.348501 0.237442 0.254846 0.238822 0.288041 0.258709 0.262985 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 Cl O O O N N C C C C C C C C 0.231205 -0.254497 -0.200989 -0.200790 -0.058362 -0.513370 0.076831 0.358120 0.243436 0.058532 0.257445 -0.095857 0.002386 0.095909 0.00000 -1.65655571e+00 1.89969233e-01 3.58128846e-01 1.50893250e+02 -6.80158636e-02 1.11377593e+02 -4.31668523e+00 1.74851817e-01 8.08439584e+01 -4.6765 0.0014 0.0020 0.0028 2.6431 7.4906 36.8389 43.3663 80.0475 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.7633 43.3341 80.0271 133.0728 148.2871 171.6218 188.0563 231.6206 239.8594 285.4458 302.0172 320.3514 363.6922 462.4708 484.8951 531.2581 589.6747 594.4936 640.8080 667.8886 683.5473 694.1364 730.5991 750.5766 835.6278 867.7863 870.1635 890.6409 909.9289 952.2737 1001.3066 1036.1220 1041.2999 1065.6094 1100.2380 1131.4851 1140.6238 1193.3979 1213.7791 1237.4179 1268.8374 1351.8586 1360.9473 1384.1433 1463.9548 1467.3561 1488.8118 1585.4757 1676.4164 1738.7211 2997.7875 3104.6073 3113.2663 3225.7403 3242.1592 3270.8485 3596.8148 5.0208 8.3082 8.6428 5.8998 5.5255 8.0984 11.2125 1.4226 2.0572 6.9451 18.9542 3.7669 5.2034 2.7982 1.5315 6.7173 3.1951 9.2544 4.9581 6.6262 5.1547 11.8843 1.2821 5.3523 1.2669 5.1511 6.7025 1.3641 3.1081 1.9047 1.7842 2.6885 6.9635 2.7899 3.0554 2.2060 2.4514 3.9034 2.1371 2.8371 6.5917 2.1441 1.8017 1.2302 1.0507 1.0853 4.9525 6.9166 12.3917 10.9886 1.0340 1.1018 1.1013 1.0918 1.0998 1.1087 1.0800 0.0040 0.0092 0.0326 0.0616 0.0716 0.1405 0.2336 0.0450 0.0697 0.3334 1.0186 0.2278 0.4055 0.3526 0.2122 1.1170 0.6546 1.9270 1.1996 1.7415 1.4190 3.3738 0.4032 1.7766 0.5212 2.2855 2.9901 0.6375 1.5162 1.0177 1.0540 1.7005 4.4487 1.8665 2.1792 1.6640 1.8791 3.2754 1.8550 2.5595 6.2526 2.3086 1.9662 1.3887 1.3267 1.3768 6.4678 10.2438 20.5184 19.5727 5.4746 6.2573 6.2890 6.6933 6.8116 6.9884 8.2318 0.8390 0.5170 0.0225 3.9403 2.8336 0.5626 1.7991 1.4882 1.9445 0.3024 4.5638 1.6902 2.4217 20.0645 147.8828 5.9711 5.8609 48.9157 2.2982 3.1880 5.6559 35.1474 84.2832 25.9510 27.0359 23.1822 5.6732 0.8175 29.8728 1.5327 32.3541 15.2082 37.6003 17.0119 21.5912 16.1638 37.0408 94.6614 29.6119 22.0967 123.6051 17.4947 24.4489 10.5849 9.8948 5.0515 5.4694 2.8872 511.1179 299.9042 9.7295 14.7051 10.1072 2.2473 1.3919 0.0685 62.4712 17 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.02 -0.03 0.07 -0.16 -0.09 0.26 -0.02 0.02 0.01 0.05 -0.03 -0.05 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