Gaussian 09 GINC-KIMIK2034 CBGUSER 000211585 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 199.57279999999992 0 1 AuxInfo=1/0/N:12,13,14,10,7,6,8,11,5,9,1,4,3,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.2/rA:25ClONN2C3CCC3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;s3;s2;s4s6;s5;s2s3s4;s5;s1s8;s8;s10;s11s13;s6;s6;s7;s7;s3;s10;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24941.inp" -scrdir="/scratch/" chk=000211585.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 000211585 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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 R23 R24 R25 R26 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 10 10 11 12 12 12 13 13 14 11 6 9 5 9 19 7 9 8 10 7 15 16 17 18 11 12 13 20 14 21 22 23 14 24 25 1.7302 1.4682 1.4208 1.425 1.3878 1.0294 1.4841 1.3107 1.4229 1.4055 1.5513 1.0992 1.0992 1.1093 1.1094 1.4002 1.4923 1.3954 1.0962 1.3952 1.1029 1.1029 1.0975 1.3965 1.0908 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A38 A39 A40 A41 A42 A43 A44 6 5 5 9 7 3 3 8 2 2 2 7 7 15 4 4 4 6 6 17 5 5 11 2 2 3 5 5 13 1 1 8 8 8 8 21 21 22 10 10 14 11 11 13 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 9 9 19 19 9 8 10 10 7 15 16 15 16 16 6 17 18 17 18 18 11 12 12 3 4 4 13 20 20 8 14 14 21 22 23 22 23 23 14 24 24 13 25 25 106.0957 126.2563 117.7062 116.0375 108.0222 117.4672 122.0397 120.4932 104.8472 105.4109 105.4116 114.3164 114.3141 111.4618 105.1578 109.508 109.5086 112.6571 112.6556 107.3158 116.9972 123.6733 119.3296 109.7909 115.8771 134.332 120.1353 120.7778 119.0869 118.6096 118.0841 123.3062 110.8505 110.8516 114.3087 106.7141 106.8677 106.8569 120.703 119.476 119.8209 118.3651 120.6895 120.9454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D56 D57 9 9 9 6 6 9 9 19 19 5 5 19 19 9 9 9 7 7 3 3 10 10 3 3 8 8 2 2 2 15 15 15 16 16 16 5 5 12 12 5 5 5 11 11 11 5 5 20 20 1 1 8 8 10 10 24 24 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 6 6 6 9 9 5 5 5 5 9 9 9 9 7 7 7 9 9 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 7 15 16 3 4 8 10 8 10 2 4 2 4 6 17 18 2 3 11 12 11 12 13 20 13 20 4 17 18 4 17 18 4 17 18 1 14 1 14 21 22 23 21 22 23 14 24 14 24 13 25 13 25 11 25 11 25 -0.007 -121.0017 120.9854 -179.9988 -0.0009 -179.9895 0.016 -0.0147 179.9908 -179.969 0.0337 0.0558 -179.9415 -0.0125 -121.3032 121.2767 0.0089 -179.994 -179.9872 0.0141 0.0073 -179.9914 179.9841 -0.018 -0.0102 179.9877 0.0116 119.2203 -119.1968 114.9389 -125.8524 -4.2696 -114.9152 4.2934 125.8763 -179.999 0.0014 -0.0003 -179.9999 120.8334 -120.8468 -0.0134 -59.1652 59.1546 179.988 0.0044 -179.9953 -179.9936 0.0067 179.9933 -0.0084 -0.007 179.9912 0.004 -179.9942 -179.9963 0.0055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 150 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 25 25 25 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= 6105 NPrTT= 30707 LenC2= 5531 LenP2D= 18492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.85D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00414 0.00868 0.01358 0.01487 0.01504 0.01598 0.01754 0.01852 0.01903 0.02079 0.02096 0.02116 0.02139 0.02141 0.02142 0.02146 0.04422 0.04874 0.05338 0.05795 0.06879 0.07378 0.10279 0.10935 0.11142 0.11823 0.13838 0.15872 0.16000 0.16000 0.16004 0.16047 0.16126 0.16743 0.22067 0.22526 0.22973 0.24023 0.24776 0.24943 0.25001 0.26633 0.27235 0.28930 0.32611 0.32670 0.32695 0.33209 0.33363 0.33447 0.33729 0.33770 0.33818 0.34117 0.34718 0.34880 0.35296 0.37451 0.39406 0.40852 0.42080 0.43194 0.44013 0.45654 0.46575 0.46714 0.50084 0.55039 0.63405 RFO step: Lambda=-1.92401669D-06. 1 2 0.00084317 0.00000043 0.00000031 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A38 A39 A40 A41 A42 A43 A44 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 D56 D57 3.47057 2.82901 2.70185 2.68078 2.60498 1.92670 2.82623 2.47148 2.71122 2.68598 2.96916 2.08300 2.08300 2.08736 2.08735 2.67277 2.87217 2.65959 2.06543 2.65699 2.08791 2.08784 2.08404 2.66771 2.06925 2.06534 1.83065 2.23646 2.05961 1.98711 1.86517 2.06808 2.10266 2.11244 1.81870 1.87567 1.87558 1.98129 1.98115 1.92245 1.84870 1.91232 1.91264 1.95267 1.95283 1.88441 2.02540 2.16304 2.09475 1.93902 2.06155 2.28262 2.09288 2.06882 2.12149 2.06730 2.04520 2.17068 1.93029 1.93027 1.99508 1.86183 1.87002 1.87020 2.10992 2.08674 2.08652 2.05506 2.10417 2.12395 -0.00076 -2.10813 2.10640 -3.13921 0.00097 -3.13632 0.00461 0.00170 -3.14056 3.13865 -0.00130 0.00050 -3.13945 0.00011 -2.10899 2.10958 -0.00069 3.13917 3.14133 0.00036 0.00040 -3.14057 -3.14143 -0.00032 -0.00052 3.14059 0.00042 2.08318 -2.08281 2.03558 -2.16485 -0.04765 -2.03455 0.04821 2.16541 -3.14133 -0.00010 -0.00034 3.14089 2.11194 -2.11263 -0.00023 -1.02901 1.02961 -3.14118 0.00031 -3.14130 -3.14078 0.00079 3.14115 -0.00032 -0.00009 -3.14155 -0.00002 3.14144 -3.14159 -0.00013 0.00007 -0.00003 -0.00046 0.00037 0.00007 -0.00013 -0.00015 0.00025 0.00034 -0.00001 -0.00014 -0.00003 -0.00003 0.00001 0.00001 -0.00019 -0.00017 -0.00005 -0.00002 -0.00009 0.00001 0.00001 -0.00008 0.00018 0.00000 -0.00006 -0.00001 0.00014 -0.00003 -0.00011 -0.00005 -0.00005 0.00018 -0.00014 0.00006 -0.00005 -0.00006 0.00002 0.00002 0.00000 -0.00004 -0.00002 -0.00002 0.00007 0.00006 -0.00005 -0.00004 0.00012 -0.00008 -0.00019 0.00004 0.00015 0.00010 0.00004 -0.00014 -0.00020 0.00001 0.00019 0.00004 0.00005 0.00002 -0.00005 -0.00004 -0.00004 0.00000 -0.00002 0.00002 -0.00011 0.00009 0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00034 0.00003 -0.00020 0.00002 0.00010 0.00005 0.00000 0.00000 0.00002 -0.00003 -0.00022 -0.00004 -0.00004 0.00001 0.00001 -0.00009 -0.00018 -0.00016 0.00005 -0.00021 -0.00007 -0.00007 -0.00005 0.00005 -0.00003 -0.00011 0.00021 -0.00026 0.00004 0.00022 0.00004 0.00000 0.00002 -0.00003 -0.00015 -0.00009 -0.00009 0.00008 0.00007 0.00014 0.00008 -0.00006 -0.00006 -0.00002 -0.00002 0.00007 -0.00022 -0.00012 0.00035 0.00014 -0.00018 0.00003 0.00010 -0.00004 -0.00006 -0.00004 -0.00032 0.00036 -0.00002 -0.00002 -0.00015 0.00008 0.00006 0.00007 0.00001 0.00000 0.00000 -0.00022 0.00015 0.00007 -0.00002 0.00001 -0.00006 0.00006 0.00000 0.00013 0.00012 0.00007 0.00006 -0.00009 -0.00003 -0.00003 0.00003 -0.00003 -0.00002 -0.00004 0.00002 -0.00005 0.00000 0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00007 -0.00013 -0.00015 -0.00009 0.00019 0.00017 0.00023 0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00003 0.00000 -0.00002 0.00005 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00072 -0.00005 -0.00120 0.00083 0.00010 -0.00034 -0.00043 0.00040 0.00096 0.00000 -0.00048 -0.00011 -0.00010 0.00002 0.00003 -0.00050 -0.00048 -0.00015 -0.00004 -0.00025 0.00001 0.00002 -0.00026 0.00046 0.00001 -0.00019 -0.00018 0.00043 0.00006 -0.00049 -0.00021 0.00007 0.00045 -0.00053 0.00019 -0.00051 -0.00057 0.00035 0.00032 0.00011 -0.00008 -0.00035 -0.00035 0.00057 0.00054 -0.00035 -0.00034 0.00070 -0.00036 -0.00069 0.00029 0.00040 0.00054 0.00023 -0.00076 -0.00095 -0.00005 0.00099 0.00023 0.00029 0.00021 -0.00035 -0.00024 -0.00021 -0.00002 -0.00010 0.00013 -0.00064 0.00054 0.00010 -0.00036 -0.00062 -0.00017 -0.00018 0.00045 0.00059 0.00077 0.00040 0.00058 0.00000 -0.00073 0.00019 -0.00054 0.00004 -0.00040 0.00045 -0.00031 0.00046 0.00024 0.00021 0.00005 0.00003 -0.00017 -0.00033 0.00002 -0.00015 0.00021 0.00005 0.00038 -0.00011 -0.00027 0.00006 0.00062 0.00046 0.00079 -0.00001 -0.00007 0.00001 -0.00004 0.00025 0.00014 0.00024 0.00022 0.00011 0.00021 -0.00009 -0.00002 0.00009 0.00016 -0.00005 -0.00004 0.00001 0.00001 0.00007 0.00007 0.00000 0.00000 0.00106 -0.00002 -0.00139 0.00085 0.00021 -0.00029 -0.00044 0.00040 0.00098 -0.00003 -0.00070 -0.00014 -0.00014 0.00003 0.00004 -0.00059 -0.00066 -0.00031 0.00000 -0.00046 -0.00006 -0.00005 -0.00032 0.00051 -0.00001 -0.00030 0.00003 0.00017 0.00009 -0.00027 -0.00018 0.00008 0.00047 -0.00055 0.00004 -0.00059 -0.00066 0.00043 0.00039 0.00024 0.00000 -0.00041 -0.00041 0.00055 0.00052 -0.00028 -0.00056 0.00057 -0.00001 -0.00054 0.00011 0.00043 0.00064 0.00019 -0.00082 -0.00099 -0.00037 0.00135 0.00021 0.00027 0.00007 -0.00027 -0.00018 -0.00014 -0.00001 -0.00011 0.00012 -0.00087 0.00070 0.00017 -0.00038 -0.00061 -0.00023 -0.00012 0.00045 0.00072 0.00089 0.00047 0.00064 -0.00009 -0.00076 0.00016 -0.00051 0.00001 -0.00042 0.00041 -0.00029 0.00041 0.00023 0.00022 0.00006 0.00005 -0.00017 -0.00035 0.00001 -0.00017 0.00024 0.00005 0.00045 -0.00024 -0.00043 -0.00003 0.00081 0.00062 0.00102 -0.00001 -0.00007 0.00000 -0.00006 0.00021 0.00017 0.00024 0.00020 0.00016 0.00023 -0.00007 -0.00001 0.00011 0.00017 -0.00006 -0.00005 0.00000 0.00001 0.00007 0.00006 0.00001 0.00000 3.47164 2.82899 2.70046 2.68163 2.60519 1.92641 2.82579 2.47188 2.71220 2.68595 2.96846 2.08286 2.08286 2.08738 2.08739 2.67219 2.87152 2.65927 2.06544 2.65653 2.08785 2.08779 2.08372 2.66822 2.06924 2.06504 1.83068 2.23663 2.05970 1.98684 1.86499 2.06816 2.10314 2.11189 1.81873 1.87508 1.87492 1.98171 1.98154 1.92269 1.84870 1.91191 1.91223 1.95321 1.95335 1.88413 2.02484 2.16361 2.09474 1.93847 2.06166 2.28305 2.09351 2.06901 2.12066 2.06632 2.04484 2.17203 1.93050 1.93054 1.99515 1.86156 1.86984 1.87006 2.10991 2.08663 2.08665 2.05419 2.10487 2.12412 -0.00114 -2.10873 2.10617 -3.13933 0.00142 -3.13559 0.00551 0.00217 -3.13992 3.13856 -0.00206 0.00066 -3.13996 0.00012 -2.10941 2.10999 -0.00098 3.13958 3.14156 0.00058 0.00046 -3.14051 3.14159 -0.00066 -0.00051 3.14042 0.00066 2.08323 -2.08236 2.03534 -2.16528 -0.04768 -2.03374 0.04883 2.16643 -3.14134 -0.00017 -0.00034 3.14083 2.11215 -2.11246 0.00001 -1.02880 1.02977 -3.14095 0.00024 -3.14131 -3.14068 0.00096 3.14109 -0.00036 -0.00009 -3.14154 0.00005 3.14150 -3.14158 -0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000457 0.000092 0.002635 0.000843 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.902536e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 10 10 11 12 12 12 13 13 14 11 6 9 5 9 19 7 9 8 10 7 15 16 17 18 11 12 13 20 14 21 22 23 14 24 25 1.8365 1.497 1.4298 1.4186 1.3785 1.0196 1.4956 1.3078 1.4347 1.4214 1.5712 1.1023 1.1023 1.1046 1.1046 1.4144 1.5199 1.4074 1.093 1.406 1.1049 1.1048 1.1028 1.4117 1.095 1.0929 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-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 = -0.0002|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 6 5 5 9 7 3 3 8 2 2 2 7 7 15 4 4 4 6 6 17 5 5 11 2 2 3 5 5 13 1 1 8 8 8 8 21 21 22 10 10 14 11 11 13 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 9 9 19 19 9 8 10 10 7 15 16 15 16 16 6 17 18 17 18 18 11 12 12 3 4 4 13 20 20 8 14 14 21 22 23 22 23 23 14 24 24 13 25 25 104.8887 128.1397 118.0069 113.8531 106.8664 118.4922 120.4738 121.034 104.2036 107.4681 107.4626 113.5194 113.5113 110.1484 105.9229 109.5676 109.586 111.8796 111.8887 107.9688 116.0466 123.933 120.0203 111.0974 118.1183 130.7842 119.913 118.5348 121.5522 118.4478 117.1816 124.3706 110.5975 110.5964 114.3096 106.6747 107.1443 107.1548 120.8897 119.5612 119.549 117.7461 120.5603 121.6936 -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 = 0.0002|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 9 9 9 6 6 9 9 19 19 5 5 19 19 9 9 9 7 7 3 3 10 10 3 3 8 8 2 2 2 15 15 15 16 16 16 5 5 12 12 5 5 5 11 11 11 5 5 20 20 1 1 8 8 10 10 24 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 6 6 6 9 9 5 5 5 5 9 9 9 9 7 7 7 9 9 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 7 15 16 3 4 8 10 8 10 2 4 2 4 6 17 18 2 3 11 12 11 12 13 20 13 20 4 17 18 4 17 18 4 17 18 1 14 1 14 21 22 23 21 22 23 14 24 14 24 13 25 13 25 11 25 11 -0.0435 -120.7868 120.6879 -179.8637 0.0555 -179.6978 0.2642 0.0974 -179.9406 179.8312 -0.0747 0.0289 -179.877 0.0065 -120.8363 120.8702 -0.0395 179.8609 179.9848 0.0206 0.0231 -179.9411 180.0095 -0.0182 -0.0296 179.9428 0.0242 119.3572 -119.3361 116.63 -124.037 -2.7303 -116.5709 2.7621 124.0688 -179.9851 -0.0059 -0.0194 179.9598 121.0052 -121.0448 -0.0134 -58.9577 58.9923 -179.9763 0.0179 -179.9832 -179.9536 0.0453 179.9744 -0.0181 -0.005 -179.9975 -0.001 179.9915 -179.9998 -DE/DX = 0.0|-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|-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 0 0 0 0 199.57279999999992 AuxInfo=1/0/N:12,13,14,10,7,6,8,11,5,9,1,4,3,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.2/rA:25ClONN2C3CCC3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;s3;s2;s4s6;s5;s2s3s4;s5;s1s8;s8;s10;s11s13;s6;s6;s7;s7;s3;s10;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.377775 0.000000 5.130116 2.297845 0.000000 7.146829 2.315667 2.487246 0.000000 4.003727 3.678747 1.425001 3.153619 0.000000 8.687949 1.468235 3.557998 2.411065 4.812952 0.000000 8.563965 2.393680 3.644883 1.484092 4.560493 1.551348 0.000000 2.697136 4.701365 2.434262 4.552689 1.422877 5.991319 5.919050 0.000000 6.443905 1.420827 1.387823 1.310720 2.509150 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5.774873 2.862885 4.399938 1.407393 2.412029 4.381662 0.000000 2.776504 6.512732 4.259626 5.408973 2.841023 7.524869 6.903899 2.494528 5.226193 2.452271 1.406018 3.865929 1.411692 0.000000 9.416443 2.108754 4.220959 3.202517 5.492658 1.102277 2.250776 6.636500 3.053089 5.894468 7.867767 6.847127 7.281852 8.187743 0.000000 9.409353 2.108681 4.219009 3.202022 5.489399 1.102276 2.250675 6.631270 3.052327 5.892350 7.862128 6.840743 7.278755 8.183011 1.807500 0.000000 9.195239 3.184146 4.309757 2.136214 5.123173 2.232113 1.104583 6.506222 3.004181 4.909251 7.437258 7.229393 6.147097 7.332618 3.016868 2.423112 0.000000 9.201908 3.184077 4.311244 2.136445 5.126130 2.232224 1.104578 6.511017 3.004580 4.911195 7.442628 7.234969 6.150137 7.337270 2.423406 3.017035 1.786896 0.000000 5.282343 2.340141 1.019566 3.270098 2.100076 3.801271 4.222684 2.606875 2.019032 3.372151 4.006153 2.538715 4.545652 4.821785 4.341740 4.339237 4.937893 4.939750 0.000000 5.718176 4.079491 2.675806 2.186453 2.167735 4.592345 3.613532 3.463148 2.656456 1.092980 3.881788 4.773443 2.187515 3.450188 5.300620 5.300374 3.998231 3.997965 3.688008 0.000000 2.936031 5.567536 3.726193 6.083634 3.331105 7.016629 7.286451 2.170795 5.058916 4.534203 2.847392 1.104873 4.865879 4.191206 7.615546 7.395217 7.830339 8.036019 3.284408 5.434971 0.000000 2.936195 5.570069 3.726350 6.087206 3.331286 7.021179 7.291421 2.170756 5.061152 4.534805 2.847589 1.104840 4.866513 4.191687 7.407087 7.613493 8.035398 7.841964 3.283606 5.435870 1.772554 0.000000 4.167063 4.079385 2.562809 4.994528 2.780960 5.570092 6.036746 2.215024 3.807315 4.195853 3.487393 1.102824 4.966275 4.704589 6.035008 6.029078 6.723957 6.728883 1.819545 4.877799 1.776326 1.776418 0.000000 4.948266 6.488746 4.630131 4.701038 3.439262 7.109876 6.086030 3.957881 5.062887 2.168038 3.408701 5.476581 1.094999 2.171769 7.794473 7.792188 6.351780 6.353954 5.503247 2.519633 5.938694 5.939407 6.045573 0.000000 2.885042 7.602699 5.352346 6.418314 3.933777 8.591005 7.907290 3.473413 6.303419 3.450419 2.175781 4.717484 2.192845 1.092932 9.252453 9.247378 8.295948 8.300962 5.895096 4.367397 4.919839 4.920351 5.643732 2.526014 0.000000 1.6446097 0.2775342 0.2385469 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 164 164 164 164 164 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 30707 LenC2= 5519 LenP2D= 18416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.30D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 164 164 164 164 164 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1031.33519548705 -1031.34357501207 -0.008379525023 -1031.51784698079 -0.174271968719 -1031.47420984161 0.043637139181 -1031.59649256444 -0.122282722828 -1031.60057206616 -0.004079501716 -1031.60084606198 -0.000273995824 -1031.60092097106 -0.000074909075 -1031.60092553475 -0.000004563693 -1031.60099071443 -0.000065179676 -1031.60099084544 -0.000000131018 -1031.60099087298 -0.000000027538 -1031.60099103974 -0.000000166757 -1031.60099104958 -0.000000009837 -1031.60099105021 -0.000000000632 -1031.60099105026 -0.000000000051 -1031.60099105027 -0.000000000011 -1031.60099105 17 1.028026023449e+03 -4.303154845795e+03 1.304433774064e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09020976e+00 4.05675221e-01 -1.62361660e-02 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 17 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.040465776 0.022639693 0.002080043 -0.011408965 0.013096179 0.000867332 0.001260687 -0.012054451 -0.000509545 -0.018560984 -0.003477862 0.000418952 0.007658832 0.011289094 0.000235332 0.008439075 0.007518614 0.000030045 0.002115744 -0.008315076 -0.000398072 0.005194808 -0.003689903 -0.000295431 0.003831648 0.005570871 0.000128433 0.014529942 -0.011436544 -0.000883997 0.022858803 -0.016520478 -0.001315892 -0.000176732 0.012701913 0.000530949 -0.001009473 -0.007302755 -0.000262701 -0.006847357 -0.007130919 -0.000083899 0.005935565 -0.001762303 -0.000260805 0.005919499 -0.001763725 -0.000227167 -0.000645298 0.001728549 0.001976939 -0.000742519 0.001868075 -0.001812993 0.004755064 -0.009974319 -0.000531520 0.000768120 0.004966279 0.000171226 -0.000880521 0.001464201 -0.000830609 -0.000826848 0.001357318 0.000968916 0.001909859 0.002699632 0.000036474 -0.000078543 -0.002685827 -0.000098227 -0.003534629 -0.000786257 0.000066218 0.040465776 0.008299228 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1031.60961523072 -1031.60963761526 -0.000022384540 -1031.60963439718 0.000003218081 -1031.60963871288 -0.000004315702 -1031.60963891273 -0.000000199850 -1031.60963892889 -0.000000016160 -1031.60963893202 -0.000000003122 -1031.60963893228 -0.000000000260 -1031.60963893230 -0.000000000025 -1031.60963893228 0.000000000017 -1031.60963893 10 1.027559069569e+03 -4.283294628897e+03 1.294798629533e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.698642 -18.803107 -14.049329 -13.988250 -10.021990 -9.964944 -9.963510 -9.961819 -9.938738 -9.931930 -9.909534 -9.909035 -9.908526 -9.897678 -9.177721 -7.003247 -6.989930 -6.989499 -0.998656 -0.886984 -0.830331 -0.804677 -0.753560 -0.715104 -0.691648 -0.664194 -0.631493 -0.589732 -0.584663 -0.544368 -0.512169 -0.491834 -0.458887 -0.453017 -0.438395 -0.420318 -0.403471 -0.394650 -0.392907 -0.384608 -0.374053 -0.371904 -0.360958 -0.359268 -0.330597 -0.325926 -0.316047 -0.315070 -0.297134 -0.264862 -0.264564 -0.226857 -0.220166 -0.213294 -0.188710 -0.041663 -0.039258 -0.014369 0.013853 0.021617 0.049088 0.090650 0.094878 0.097016 0.102772 0.116510 0.127720 0.133708 0.136580 0.146339 0.149200 0.164759 0.176154 0.188162 0.194457 0.206054 0.221153 0.225104 0.231757 0.234355 0.242221 0.247403 0.249922 0.275819 0.283924 0.284338 0.299725 0.313860 0.319226 0.322831 0.336083 0.347606 0.357311 0.362138 0.363066 0.366463 0.372329 0.381111 0.383391 0.391204 0.405567 0.415995 0.423036 0.433522 0.439025 0.444572 0.491805 0.520950 0.528335 0.533530 0.549097 0.583203 0.609500 0.609952 0.613776 0.642024 0.666640 0.681637 0.696856 0.703855 0.714111 0.773173 0.775980 0.800249 0.805170 0.834129 0.872036 0.897825 0.915251 0.922796 0.927246 0.951111 0.957484 1.011806 1.021631 1.038030 1.044277 1.067225 1.087586 1.111226 1.147053 1.154554 1.191057 1.192947 1.203378 1.275007 1.301337 1.384951 1.420827 1.472661 1.502575 1.726493 5.882483 5.918105 5.940200 8.828165 22.279957 22.409159 22.498878 22.553536 22.579792 22.586811 22.615878 22.652414 22.700443 22.788521 31.494728 31.529119 41.512941 217.731396 137.016877 29.116869 22.044738 22.047183 15.956830 15.958857 15.956712 15.955694 15.957827 15.955258 15.955356 15.954939 15.955973 15.953836 21.398029 20.479333 20.497220 20.497267 2.300019 2.024194 2.126476 1.944648 2.274769 1.541051 1.780146 1.859153 1.593033 1.565052 1.647621 1.544096 1.781270 1.512204 1.758792 1.042443 1.283442 1.400170 1.688208 0.998843 1.632842 1.593914 1.556051 1.193997 1.184498 1.190872 1.182264 1.446886 2.030383 1.603902 1.734252 2.385400 1.732865 1.979021 1.710682 1.721901 1.575378 1.613130 1.530725 2.679466 2.089449 1.853779 1.501772 1.278674 1.859925 1.723679 1.407918 1.363954 1.486947 1.112211 1.300622 1.304617 1.893207 1.340358 1.044746 1.447435 1.330172 1.495764 1.823918 1.048446 1.280471 1.190809 1.529333 1.487732 1.470131 1.689441 1.541060 1.293839 1.592087 2.091676 1.286775 1.592202 2.101402 2.164218 0.929138 1.387158 2.339075 1.918389 2.362593 1.776195 1.410321 2.202672 2.002290 2.212401 1.517534 2.416788 2.193134 1.510273 2.014640 2.712860 1.584314 3.018506 2.319390 2.146262 2.088043 2.265869 3.180663 2.402046 2.185670 3.088252 3.092026 2.693083 2.448957 2.561634 2.713440 2.691554 2.858510 2.605471 2.835328 2.963130 2.813176 2.963557 3.073216 2.899521 2.883515 2.806112 2.689122 2.500786 3.147089 2.545151 2.764080 3.088410 2.931309 2.680675 2.774734 2.966932 3.013132 2.965094 2.924711 3.042777 3.763356 3.753054 3.120274 5.242921 16.519571 16.579959 16.512873 34.867347 57.409371 57.400431 57.407125 57.406300 57.397252 57.393868 57.395300 57.394561 57.396310 57.383975 80.071876 80.070360 105.843943 561.939679 1.027559069569D+03 PT730.300S 2017-11-19T11:47:32.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O N N C C C C C C C C C C H H H H H H H H H H H -0.017922 -0.304141 -0.449626 -0.141088 0.325084 -0.314821 -0.465967 0.291925 0.217801 -0.364598 -0.268006 -0.788308 -0.224328 -0.265378 0.231424 0.231396 0.231894 0.231878 0.317668 0.316818 0.260715 0.260705 0.199094 0.233284 0.254500 0.00000 -9.96494 -9.96351 -9.96182 -9.93874 -9.93193 -9.90953 -9.90904 -9.90853 -9.89768 -9.17772 -7.00325 -6.98993 -6.98950 -0.99866 -0.88698 -0.83033 -0.80468 -0.75356 -0.71510 -0.69165 -0.66419 -0.63149 -0.58973 -0.58466 -0.54437 -0.51217 -0.49183 -0.45889 -0.45302 -0.43839 -0.42032 -0.40347 -0.39465 -0.39291 -0.38461 -0.37405 -0.37190 -0.36096 -0.35927 -0.33060 -0.32593 -0.31605 -0.31507 -0.29713 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-0.52902 -0.15450 -0.72351 -0.89504 0.04931 0.04316 2.22287 0.01462 0.26001 -0.78771 0.86938 0.00714 1.58669 -1.84050 1.53483 0.00211 0.28346 -2.99870 -1.30130 -0.61469 0.87138 0.11127 -0.00017 -0.07003 -0.08112 -0.25693 -0.06284 0.00561 0.01000 -0.02860 0.14453 -0.13245 0.01531 0.02402 -0.00027 0.09111 -0.03483 0.00250 -0.00446 -0.05240 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74383 1.22403 0.97458 1.01030 1.08654 0.92958 1.78706 1.79834 1.80222 0.22858 0.22758 0.22801 0.72306 0.86762 0.90948 0.67115 0.87507 0.98564 1.13244 0.85927 0.95359 0.90068 0.95041 1.13234 1.31828 0.18757 0.38361 0.49043 1.15901 0.83127 0.81513 0.73321 0.95416 0.99938 1.20047 0.09732 0.17846 0.47136 1.15978 0.83035 0.88063 0.76555 0.92319 1.02947 0.96107 0.07100 0.21554 0.31617 1.17439 0.81399 0.76171 0.34702 0.82575 0.92484 0.81691 -0.05429 -0.12287 0.20790 1.17445 0.81414 0.74907 0.62019 0.75027 0.84315 0.97866 0.06866 0.09579 0.21022 1.17435 0.81421 0.73844 0.64475 0.79006 0.87894 0.96330 0.09219 0.11686 0.25187 1.17432 0.81398 0.74781 0.38378 0.89111 0.89426 0.81373 -0.14833 -0.07068 0.21849 1.17448 0.81423 0.79461 0.19364 0.82466 0.84863 0.83675 0.00200 0.10535 0.18014 1.17432 0.81407 0.75061 0.55193 0.96728 0.89577 0.77223 0.10511 0.08922 0.24096 1.17450 0.81385 0.74586 0.69476 0.78459 0.90334 0.84204 -0.05069 0.03780 0.25879 1.17418 0.81431 0.72122 0.72738 0.92848 0.86454 0.94030 0.22932 0.13671 0.24506 1.17440 0.81412 0.75386 0.54516 0.91052 0.94213 0.75490 -0.05272 0.14412 0.24788 1.17435 0.81412 0.75105 0.51671 0.94378 0.89420 0.78828 0.15159 -0.00684 0.23936 0.51552 0.25388 0.51552 0.25392 0.51394 0.25228 0.51394 0.25226 0.49108 0.19099 0.50312 0.17055 0.50499 0.23422 0.50501 0.23420 0.51823 0.28275 0.51500 0.25374 0.51182 0.23252 Mulliken charges: 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 Cl O N N C C C C C C C C C C H H H H H H H H H H H -0.072655 -0.308626 -0.439770 -0.152747 0.304647 -0.304610 -0.464967 0.281542 0.225493 -0.361489 -0.204853 -0.781499 -0.234373 -0.266612 0.230604 0.230560 0.233786 0.233801 0.317926 0.326330 0.260783 0.260791 0.199020 0.231266 0.255652 0.00000 1.35430744e+00 3.09991290e-01 -3.00604591e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4423 0.7879 -0.0764 3.5322 -80.4337 -84.2986 -91.5766 1.4589 -0.3170 0.2400 5.0026 1.1377 -6.1403 1.4589 -0.3170 0.2400 209.4383 -25.5658 -3.2889 6.6776 -32.3892 -5.1949 37.3972 -3.2881 -0.7921 -0.3895 -4271.9479 -881.9068 -119.8250 169.5383 61.8867 136.6494 -17.1075 67.2327 -19.1739 -902.0610 -775.9360 -180.8340 -7.9312 23.6081 32.0813 0 -1031.6096389 3.615E-9 1.662E-4 3.719328,0.845831,-4.565159,1.0846877,-0.2356616,0.1784474 C01 [X(C10H11Cl1N2O1)] 1.3543074 0.3099913 -0.0300605 @ -0.000033613 0.000087497 0.000007330 -0.000324457 -0.000241212 0.000011359 0.000223017 0.000383397 0.000041629 0.000252089 -0.000250768 -0.000003562 0.000100670 -0.000415976 -0.000037045 -0.000034398 -0.000215159 -0.000000166 -0.000026617 0.000267513 0.000003277 -0.000431331 0.000388785 0.000018668 0.000328091 0.000452897 -0.000047215 -0.000170835 0.000123895 0.000026653 0.000406408 -0.000200420 -0.000015018 0.000014904 -0.000252754 0.000000026 0.000248373 -0.000102884 -0.000019004 -0.000381684 0.000153359 0.000013352 -0.000048335 0.000034214 -0.000019948 -0.000052796 0.000035575 0.000020423 -0.000022767 -0.000061365 0.000010693 -0.000022172 -0.000063862 -0.000019431 0.000043112 -0.000133172 0.000007490 -0.000059502 -0.000063025 -0.000012815 -0.000005061 0.000043716 0.000019478 -0.000004543 0.000043844 -0.000001670 -0.000081337 -0.000007128 0.000004248 0.000017874 -0.000003315 -0.000005324 0.000064910 -0.000003654 -0.000003430 199.57279999999992 AuxInfo=1/0/N:12,13,14,10,7,6,8,11,5,9,1,4,3,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.2/rA:25ClONN2C3CCC3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;s3;s2;s4s6;s5;s2s3s4;s5;s1s8;s8;s10;s11s13;s6;s6;s7;s7;s3;s10;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000211585 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H11ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.57279999999992 0 1 AuxInfo=1/0/N:12,13,14,10,7,6,8,11,5,9,1,4,3,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.2/rA:25ClONN2C3CCC3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;s3;s2;s4s6;s5;s2s3s4;s5;s1s8;s8;s10;s11s13;s6;s6;s7;s7;s3;s10;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29236.inp" -scrdir="/scratch/" chk=000211585-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 000211585 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000528 0.000172 0.013931 0.005237 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.360419e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 929.3273096294 170 392 170 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 25 25 25 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 0 0 0 0 199.57279999999992 AuxInfo=1/0/N:12,13,14,10,7,6,8,11,5,9,1,4,3,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.2/rA:25ClONN2C3CCC3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;s3;s2;s4s6;s5;s2s3s4;s5;s1s8;s8;s10;s11s13;s6;s6;s7;s7;s3;s10;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.512177 0.000000 5.252873 2.315891 0.000000 7.215142 2.348878 2.442545 0.000000 4.117499 3.697242 1.418606 3.111436 0.000000 8.831389 1.497049 3.578767 2.448427 4.833246 0.000000 8.652947 2.421603 3.620360 1.495575 4.535478 1.571212 0.000000 2.801445 4.731146 2.452078 4.524783 1.434716 6.030113 5.910921 0.000000 6.565506 1.429760 1.378496 1.307848 2.515574 2.320625 2.254382 3.771986 0.000000 4.625304 4.393570 2.465333 2.968286 1.421361 5.198350 4.459604 2.486229 2.994092 0.000000 1.836548 6.030298 3.715430 5.447525 2.416801 7.240673 6.913047 1.414372 4.928971 2.789048 0.000000 3.064240 4.878826 2.959920 5.362584 2.608257 6.331717 6.576605 1.519889 4.324313 3.903975 2.541952 0.000000 4.090844 5.790883 3.747887 4.305085 2.448708 6.596764 5.774872 2.862884 4.399937 1.407393 2.412029 4.381662 0.000000 2.776504 6.512732 4.259626 5.408973 2.841023 7.524869 6.903899 2.494529 5.226193 2.452272 1.406018 3.865930 1.411692 0.000000 9.416443 2.108754 4.220959 3.202517 5.492658 1.102277 2.250776 6.636500 3.053090 5.894467 7.867767 6.847127 7.281852 8.187743 0.000000 9.409352 2.108681 4.219009 3.202022 5.489399 1.102275 2.250674 6.631270 3.052328 5.892349 7.862128 6.840743 7.278754 8.183011 1.807500 0.000000 9.195238 3.184146 4.309757 2.136214 5.123174 2.232113 1.104583 6.506222 3.004181 4.909250 7.437257 7.229393 6.147096 7.332618 3.016868 2.423112 0.000000 9.201907 3.184077 4.311244 2.136445 5.126130 2.232225 1.104579 6.511016 3.004580 4.911195 7.442627 7.234969 6.150137 7.337270 2.423406 3.017035 1.786896 0.000000 5.282343 2.340140 1.019567 3.270098 2.100077 3.801271 4.222684 2.606876 2.019032 3.372152 4.006154 2.538715 4.545653 4.821786 4.341740 4.339237 4.937893 4.939750 0.000000 5.718176 4.079490 2.675806 2.186453 2.167736 4.592345 3.613532 3.463148 2.656456 1.092980 3.881788 4.773444 2.187515 3.450188 5.300620 5.300374 3.998230 3.997965 3.688009 0.000000 2.936031 5.567535 3.726193 6.083634 3.331105 7.016628 7.286451 2.170796 5.058916 4.534203 2.847393 1.104872 4.865879 4.191207 7.615546 7.395217 7.830339 8.036018 3.284408 5.434971 0.000000 2.936195 5.570069 3.726350 6.087206 3.331286 7.021179 7.291421 2.170756 5.061151 4.534806 2.847590 1.104840 4.866513 4.191688 7.407087 7.613493 8.035398 7.841964 3.283606 5.435870 1.772555 0.000000 4.167063 4.079385 2.562809 4.994528 2.780960 5.570092 6.036746 2.215024 3.807315 4.195854 3.487394 1.102825 4.966275 4.704590 6.035008 6.029078 6.723957 6.728883 1.819545 4.877800 1.776325 1.776418 0.000000 4.948266 6.488746 4.630130 4.701038 3.439262 7.109876 6.086030 3.957880 5.062887 2.168038 3.408700 5.476581 1.094999 2.171768 7.794473 7.792188 6.351779 6.353954 5.503248 2.519633 5.938694 5.939407 6.045573 0.000000 2.885042 7.602699 5.352345 6.418314 3.933777 8.591005 7.907290 3.473413 6.303419 3.450420 2.175781 4.717485 2.192845 1.092932 9.252453 9.247378 8.295948 8.300962 5.895097 4.367397 4.919839 4.920351 5.643732 2.526014 0.000000 C10H11ClN2O 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 0 0 0 0 199.57279999999992 AuxInfo=1/0/N:12,13,14,10,7,6,8,11,5,9,1,4,3,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.2/rA:25ClONN2C3CCC3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;s3;s2;s4s6;s5;s2s3s4;s5;s1s8;s8;s10;s11s13;s6;s6;s7;s7;s3;s10;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.6446097 0.2775342 0.2385469 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= 6105 NPrTT= 30707 LenC2= 5519 LenP2D= 18416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.30D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 163 163 163 164 164 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1031.36259778363 -1031.36325326424 -0.000655480602 -1031.52962364777 -0.166370383533 -1031.49914487536 0.030478772407 -1031.60612298680 -0.106978111441 -1031.60932121934 -0.003198232541 -1031.60958433367 -0.000263114330 -1031.60965902128 -0.000074687607 -1031.60966469843 -0.000005677155 -1031.60968189484 -0.000017196409 -1031.60968197671 -0.000000081868 -1031.60968204064 -0.000000063927 -1031.60968215223 -0.000000111592 -1031.60968216309 -0.000000010856 -1031.60968216440 -0.000000001310 -1031.60968216448 -0.000000000082 -1031.60968216449 -0.000000000010 -1031.60968216450 -0.000000000011 -1031.60968216 18 1.027558900393e+03 -4.283294503869e+03 1.294798611682e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 402653184 MDV= 296905185 LenX= 296905185 LenY= 296875844 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147919. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.11D-15 1.28D-09 XBig12= 3.70D+02 1.30D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.11D-15 1.28D-09 XBig12= 1.13D+02 2.74D+00. 75 vectors produced by pass 2 Test12= 8.11D-15 1.28D-09 XBig12= 3.97D-01 6.42D-02. 75 vectors produced by pass 3 Test12= 8.11D-15 1.28D-09 XBig12= 2.59D-04 1.37D-03. 57 vectors produced by pass 4 Test12= 8.11D-15 1.28D-09 XBig12= 5.48D-08 2.43D-05. 13 vectors produced by pass 5 Test12= 8.11D-15 1.28D-09 XBig12= 8.54D-12 2.89D-07. 2 vectors produced by pass 6 Test12= 8.11D-15 1.28D-09 XBig12= 1.21D-15 4.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 372 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.282 3.615 137.219 -0.022 0.014 65.522 346.602 16.154 281.247 -0.135 0.121 100.611 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1004.800S 2017-11-19T11:53:57.000+01:00 -100.69864 -18.80310 -14.04933 -13.98826 -10.02200 -9.96494 -9.96351 -9.96182 -9.93874 -9.93194 -9.90953 -9.90903 -9.90853 -9.89768 -9.17772 -7.00324 -6.98993 -6.98950 -0.99865 -0.88698 -0.83034 -0.80468 -0.75356 -0.71511 -0.69165 -0.66419 -0.63149 -0.58973 -0.58466 -0.54437 -0.51217 -0.49184 -0.45889 -0.45302 -0.43840 -0.42032 -0.40347 -0.39465 -0.39291 -0.38461 -0.37405 -0.37190 -0.36096 -0.35927 -0.33060 -0.32593 -0.31605 -0.31507 -0.29713 -0.26486 -0.26456 -0.22686 -0.22017 -0.21329 -0.18871 -0.04166 -0.03926 -0.01437 0.01385 0.02162 0.04909 0.09064 0.09488 0.09701 0.10277 0.11651 0.12772 0.13370 0.13657 0.14634 0.14920 0.16475 0.17613 0.18816 0.19445 0.20605 0.22115 0.22511 0.23172 0.23434 0.24221 0.24738 0.24991 0.27581 0.28392 0.28434 0.29971 0.31386 0.31922 0.32284 0.33608 0.34760 0.35729 0.36213 0.36305 0.36646 0.37233 0.38111 0.38339 0.39120 0.40555 0.41600 0.42305 0.43352 0.43899 0.44459 0.49179 0.52094 0.52835 0.53353 0.54908 0.58320 0.60949 0.60995 0.61377 0.64202 0.66662 0.68164 0.69686 0.70383 0.71409 0.77319 0.77598 0.80025 0.80518 0.83413 0.87204 0.89783 0.91525 0.92279 0.92724 0.95111 0.95749 1.01181 1.02163 1.03801 1.04427 1.06722 1.08758 1.11120 1.14705 1.15455 1.19106 1.19295 1.20338 1.27501 1.30135 1.38495 1.42082 1.47265 1.50256 1.72648 5.88252 5.91811 5.94022 8.82817 22.27995 22.40916 22.49888 22.55353 22.57979 22.58681 22.61587 22.65241 22.70044 22.78852 31.49473 31.52911 41.51294 217.73140 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 22 23 24 25 Cl O N N C C C C C C C C C C H H H H H H H H H H H -0.072621 -0.308576 -0.439800 -0.152765 0.304699 -0.304682 -0.464862 0.281449 0.225412 -0.361454 -0.204924 -0.781523 -0.234383 -0.266626 0.230609 0.230579 0.233780 0.233792 0.317933 0.326332 0.260822 0.260822 0.199043 0.231272 0.255673 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 N N C C C C C C C C C C -0.072621 -0.308576 -0.121867 -0.152765 0.304699 0.156506 0.002710 0.281449 0.225412 -0.035122 -0.204924 -0.060836 -0.003111 -0.010953 0.00000 1.33022578e+00 -4.01909205e-01 2.87761983e-03 2.13282059e+02 3.61468503e+00 1.37218667e+02 -2.21590002e-02 1.37289338e-02 6.55219031e+01 -132.7204 -12.2969 -3.6078 -0.0017 -0.0016 0.0007 7.1585 36.9097 48.1499 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 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|A|A|A|A|A|A|A|A|A|A|A|A -132.7148 36.8136 48.0871 63.4157 110.2077 115.4886 206.2241 213.5122 229.8721 279.1517 302.3636 311.5089 373.1913 481.8396 501.8165 535.2713 536.2425 571.3742 640.1203 652.9553 705.9284 713.5698 752.6667 786.2712 787.2785 816.0959 847.7389 876.1555 908.0680 920.0677 956.6491 985.6930 990.6237 1002.6116 1032.7308 1073.3462 1082.0126 1137.6849 1158.4867 1184.9358 1201.8376 1204.3698 1215.0053 1298.5559 1302.5282 1312.6355 1368.7693 1408.5877 1434.0413 1454.4828 1458.5439 1476.2858 1482.2332 1489.5615 1524.6975 1591.8653 1610.1345 1676.2129 2991.4337 3004.7372 3030.5136 3052.6859 3070.5731 3086.2718 3101.8059 3143.3374 3160.4114 3178.2535 3573.9603 1.0442 2.5429 3.1001 6.2775 5.6609 3.9775 4.4777 9.4375 3.7791 4.9587 4.1018 5.2471 7.5315 3.9053 3.2222 1.5651 5.3963 3.0567 6.3032 7.2933 7.4760 2.9543 7.0537 1.4223 5.0087 1.1642 5.6091 6.5375 1.3472 3.6027 5.8125 5.5125 1.3026 1.8154 1.4759 2.1315 1.5780 2.0748 1.0969 2.4636 1.1014 1.8691 1.8174 1.6282 1.4845 1.3855 6.4613 1.2615 2.9142 2.0370 1.0421 1.1118 1.2348 1.0901 2.5048 3.4154 6.8742 8.9504 1.0375 1.0584 1.0579 1.1077 1.0980 1.0974 1.1115 1.0879 1.0949 1.0978 1.0747 0.0108 0.0020 0.0042 0.0149 0.0405 0.0313 0.1122 0.2535 0.1177 0.2277 0.2209 0.3000 0.6180 0.5342 0.4781 0.2642 0.9143 0.5879 1.5217 1.8321 2.1950 0.8863 2.3544 0.5181 1.8291 0.4568 2.3750 2.9568 0.6545 1.7969 3.1341 3.1556 0.7532 1.0752 0.9274 1.4468 1.0885 1.5823 0.8674 2.0380 0.9373 1.5973 1.5807 1.6176 1.4839 1.4065 7.1324 1.4747 3.5309 2.5390 1.3061 1.4276 1.5983 1.4250 3.4307 5.0993 10.5001 14.8167 5.4700 5.6301 5.7243 6.0820 6.0995 6.1587 6.3004 6.3329 6.4434 6.5335 8.0881 0.8146 0.2292 1.0000 0.0506 1.3889 3.9212 1.8016 0.4185 1.8062 3.5003 16.3197 3.8155 9.7279 0.0528 1.5980 41.5382 2.0222 19.8703 35.3325 23.4387 14.7285 4.1256 13.7096 67.8453 2.3230 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