Gaussian 09 GINC-KIMIK2034 CBGUSER 000190230 EM64L-G09RevD.01 23-Oct-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 207.0123999999999 0 1 AuxInfo=1/0/N:12,13,10,11,5,4,7,8,9,6,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:21ClClO1CCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s1s2s4;s5;s7;s3s6s8;s7;s8;s10;s11s12;s4;s4;s5;s5;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10265.inp" -scrdir="/scratch/" chk=000190230.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 000190230 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 3 3 0 0 0 0 0 0 0 0 0 0 0 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 (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 3 4 4 4 4 5 5 5 6 7 7 8 8 10 10 11 11 12 12 13 6 6 9 5 6 14 15 7 16 17 9 8 10 9 11 12 18 13 19 13 20 21 1.777 1.7665 1.205 1.531 1.5195 1.1128 1.111 1.5021 1.1104 1.1158 1.5507 1.408 1.4039 1.4812 1.4073 1.3959 1.0888 1.3933 1.0952 1.4006 1.091 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 14 4 4 4 7 7 16 1 1 1 2 2 4 5 5 8 7 7 9 3 3 6 7 7 12 8 8 13 10 10 13 11 11 12 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 14 15 14 15 15 7 16 17 16 17 17 2 4 9 4 9 9 8 10 10 9 11 11 6 8 8 12 18 18 13 19 19 13 20 20 12 21 21 110.6715 110.2094 110.3466 109.5811 110.3787 105.5318 112.6391 109.3 109.9946 110.9037 108.5418 105.1935 107.2016 110.492 106.4258 109.8857 108.9848 113.6049 121.1129 119.5185 119.3558 122.3427 119.8696 117.7872 119.7786 124.5257 115.695 120.3 120.006 119.6939 120.3842 118.9591 120.6567 120.4185 119.7959 119.7856 119.6718 120.1787 120.1494 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D58 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 16 16 17 17 1 1 2 2 4 4 5 5 10 10 5 5 8 8 7 7 11 11 7 7 9 9 7 7 18 18 8 8 19 19 10 10 20 20 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 7 16 17 7 16 17 7 16 17 1 2 9 1 2 9 1 2 9 8 10 8 10 8 10 3 8 3 8 3 8 9 11 9 11 12 18 12 18 3 6 3 6 13 19 13 19 13 20 13 20 12 21 12 21 11 21 11 21 -51.6684 -175.4244 69.5564 69.7035 -54.0525 -169.0717 -174.1392 62.1048 -52.9143 -65.5717 176.3346 53.9501 172.6861 54.5925 -67.792 56.8803 -61.2134 176.4021 26.2574 -155.0508 149.1202 -32.188 -95.7918 82.9 -87.6493 92.055 27.6582 -152.6375 150.5392 -29.7565 -1.5027 178.7541 179.8034 0.0602 -178.7144 1.1919 0.0007 179.907 -177.3095 3.0021 2.4388 -177.2497 -0.0839 179.9521 -179.8387 0.1974 -0.0389 179.9771 -179.9455 0.0705 0.0459 -179.911 -179.9908 0.0523 0.0156 179.9725 179.9997 -0.0434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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= 25946 LenC2= 4854 LenP2D= 16344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.31D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00558 0.00685 0.01263 0.01405 0.01720 0.02064 0.02078 0.02088 0.02112 0.02117 0.02140 0.02848 0.03568 0.03897 0.04549 0.05208 0.05803 0.08128 0.08531 0.08860 0.09386 0.11428 0.14875 0.15736 0.15984 0.15997 0.16001 0.16132 0.16824 0.20986 0.21797 0.22001 0.22632 0.23239 0.24634 0.25151 0.25641 0.28529 0.29225 0.29820 0.31725 0.32016 0.32342 0.32515 0.32574 0.34211 0.34247 0.34727 0.34956 0.35004 0.39906 0.41409 0.44256 0.45642 0.45758 0.47149 0.93509 RFO step: Lambda=-3.33445166D-06. 1 2 3 0.00115761 0.00000170 0.00000000 0.00000926 0.00000914 0.00000914 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 A38 A39 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 D58 3.60578 3.52683 2.37634 2.91630 2.88748 2.09358 2.08440 2.87054 2.08807 2.09423 2.93504 2.69882 2.67420 2.82502 2.68907 2.66608 2.07213 2.65462 2.06881 2.67901 2.07044 2.06883 1.94190 1.92232 1.93930 1.86737 1.90850 1.88210 1.96233 1.90798 1.89703 1.92421 1.90512 1.86438 1.88323 1.90651 1.83636 1.91337 1.93131 1.98886 2.11114 2.10332 2.06860 2.13754 2.09739 2.04824 2.12345 2.14402 2.01572 2.11313 2.08042 2.08964 2.10366 2.05964 2.11989 2.09799 2.09075 2.09444 2.08557 2.09950 2.09811 -0.88460 -3.02764 1.22655 1.18313 -0.95991 -2.98891 -3.01562 1.12453 -0.90447 -1.10410 3.11893 0.94377 3.07860 1.01844 -1.15672 1.04466 -1.01549 3.09253 0.44094 -2.71827 2.57482 -0.58439 -1.66557 1.45841 -1.58140 1.55735 0.44829 -2.69615 2.61383 -0.53061 -0.02761 3.11946 3.13126 -0.00486 -3.11662 0.02526 0.00779 -3.13352 -3.07800 0.06648 0.05826 -3.08045 -0.00100 3.14109 -3.13739 0.00470 -0.00485 3.14090 3.13646 -0.00098 0.00405 -3.13950 -3.13806 0.00157 -0.00118 -3.14081 3.13625 -0.00338 0.00041 -0.00086 -0.00071 0.00005 -0.00012 -0.00003 0.00005 0.00003 -0.00002 0.00005 0.00002 0.00004 0.00017 0.00015 0.00004 0.00013 0.00000 0.00011 0.00001 0.00012 0.00004 0.00002 0.00004 -0.00004 -0.00001 0.00005 0.00001 -0.00005 0.00004 0.00000 -0.00001 0.00002 -0.00002 -0.00004 0.00009 -0.00011 -0.00007 0.00004 0.00002 0.00003 -0.00002 -0.00004 0.00006 -0.00004 -0.00002 0.00006 0.00001 -0.00003 0.00002 -0.00006 0.00005 0.00001 0.00002 0.00003 -0.00006 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00002 0.00002 0.00009 0.00003 0.00008 0.00000 -0.00006 -0.00001 0.00006 -0.00001 -0.00009 0.00005 -0.00002 -0.00009 0.00008 0.00001 -0.00007 0.00000 -0.00001 0.00005 0.00003 0.00001 -0.00001 -0.00008 -0.00010 0.00000 -0.00002 0.00009 0.00007 -0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00004 -0.00002 -0.00005 -0.00002 0.00001 0.00001 0.00001 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 -0.00070 -0.00213 -0.00098 -0.00003 -0.00053 0.00017 0.00014 -0.00037 0.00011 0.00021 -0.00090 -0.00043 -0.00018 -0.00030 -0.00032 -0.00027 -0.00020 -0.00023 0.00002 -0.00035 -0.00010 -0.00014 -0.00007 -0.00005 -0.00034 0.00103 0.00024 -0.00078 0.00016 0.00014 0.00013 0.00021 -0.00023 -0.00044 -0.00027 -0.00040 -0.00030 0.00010 0.00035 0.00046 0.00009 -0.00034 0.00025 -0.00018 -0.00013 0.00032 -0.00017 0.00012 0.00021 -0.00022 0.00027 -0.00005 0.00002 0.00014 -0.00017 0.00006 0.00000 -0.00006 0.00002 0.00000 -0.00002 0.00060 0.00012 0.00049 0.00180 0.00132 0.00170 0.00058 0.00010 0.00048 -0.00048 0.00003 -0.00084 -0.00103 -0.00052 -0.00138 -0.00080 -0.00029 -0.00116 0.00017 -0.00002 0.00062 0.00042 0.00006 -0.00013 0.00071 -0.00003 0.00040 -0.00034 0.00114 0.00040 -0.00044 -0.00028 -0.00025 -0.00008 0.00020 0.00005 0.00001 -0.00014 -0.00068 0.00007 -0.00084 -0.00009 0.00010 0.00003 0.00026 0.00019 0.00004 -0.00002 0.00018 0.00013 -0.00006 -0.00007 0.00002 0.00001 -0.00001 0.00000 0.00005 0.00006 0.00244 -0.00212 -0.00008 0.00025 -0.00010 -0.00021 0.00005 0.00029 -0.00014 -0.00001 0.00031 0.00034 0.00050 0.00060 0.00025 0.00047 0.00013 0.00036 0.00002 0.00050 0.00018 0.00015 0.00075 -0.00021 -0.00004 0.00015 -0.00014 -0.00055 0.00038 0.00008 -0.00041 0.00017 0.00012 -0.00039 0.00063 -0.00127 -0.00138 0.00093 0.00046 0.00053 -0.00005 -0.00002 0.00007 0.00002 -0.00001 -0.00002 0.00006 -0.00026 0.00020 -0.00009 0.00004 0.00005 0.00006 0.00013 -0.00019 -0.00002 0.00007 -0.00005 -0.00001 -0.00007 0.00008 0.00139 0.00085 0.00151 0.00192 0.00138 0.00203 0.00107 0.00054 0.00119 0.00010 -0.00046 -0.00218 -0.00018 -0.00073 -0.00246 0.00045 -0.00010 -0.00183 -0.00004 -0.00016 0.00046 0.00034 0.00015 0.00003 -0.00073 -0.00072 -0.00054 -0.00053 0.00146 0.00147 -0.00079 -0.00040 -0.00068 -0.00028 0.00042 0.00040 0.00030 0.00029 0.00003 0.00002 -0.00036 -0.00037 0.00008 0.00009 0.00045 0.00047 -0.00012 0.00011 -0.00010 0.00012 0.00011 -0.00011 0.00009 -0.00013 -0.00009 0.00013 -0.00032 -0.00010 0.00174 -0.00425 -0.00106 0.00021 -0.00064 -0.00004 0.00020 -0.00009 -0.00003 0.00019 -0.00058 -0.00009 0.00032 0.00030 -0.00006 0.00020 -0.00006 0.00013 0.00004 0.00015 0.00008 0.00002 0.00067 -0.00026 -0.00038 0.00119 0.00011 -0.00132 0.00054 0.00022 -0.00028 0.00038 -0.00011 -0.00084 0.00036 -0.00167 -0.00168 0.00102 0.00079 0.00099 0.00004 -0.00036 0.00031 -0.00015 -0.00014 0.00029 -0.00017 -0.00020 0.00037 -0.00031 0.00031 -0.00001 0.00008 0.00027 -0.00035 0.00003 0.00007 -0.00011 0.00002 -0.00008 0.00006 0.00199 0.00097 0.00200 0.00372 0.00270 0.00373 0.00166 0.00064 0.00167 -0.00039 -0.00043 -0.00302 -0.00121 -0.00125 -0.00384 -0.00035 -0.00039 -0.00298 0.00013 -0.00018 0.00107 0.00076 0.00021 -0.00010 -0.00002 -0.00075 -0.00014 -0.00087 0.00260 0.00187 -0.00124 -0.00067 -0.00093 -0.00036 0.00062 0.00046 0.00031 0.00015 -0.00065 0.00009 -0.00120 -0.00046 0.00018 0.00012 0.00072 0.00066 -0.00008 0.00008 0.00008 0.00025 0.00006 -0.00018 0.00011 -0.00012 -0.00010 0.00013 -0.00027 -0.00003 3.60752 3.52258 2.37528 2.91651 2.88685 2.09353 2.08460 2.87045 2.08804 2.09443 2.93446 2.69872 2.67451 2.82532 2.68901 2.66628 2.07206 2.65475 2.06885 2.67916 2.07051 2.06885 1.94257 1.92206 1.93892 1.86855 1.90861 1.88078 1.96287 1.90821 1.89675 1.92459 1.90501 1.86355 1.88358 1.90483 1.83468 1.91439 1.93210 1.98986 2.11117 2.10296 2.06891 2.13738 2.09725 2.04853 2.12327 2.14382 2.01609 2.11282 2.08073 2.08963 2.10374 2.05991 2.11953 2.09802 2.09082 2.09433 2.08559 2.09942 2.09818 -0.88261 -3.02667 1.22855 1.18685 -0.95720 -2.98517 -3.01396 1.12516 -0.90281 -1.10448 3.11850 0.94075 3.07740 1.01720 -1.16056 1.04432 -1.01588 3.08955 0.44107 -2.71845 2.57589 -0.58363 -1.66535 1.45831 -1.58142 1.55660 0.44815 -2.69702 2.61643 -0.52874 -0.02885 3.11879 3.13033 -0.00522 -3.11600 0.02572 0.00810 -3.13337 -3.07865 0.06657 0.05707 -3.08091 -0.00082 3.14121 -3.13668 0.00536 -0.00493 3.14099 3.13654 -0.00073 0.00411 -3.13968 -3.13794 0.00145 -0.00128 -3.14068 3.13598 -0.00342 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000864 0.000119 0.007156 0.001158 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.062158e-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 1 2 3 4 4 4 4 5 5 5 6 7 7 8 8 10 10 11 11 12 12 13 6 6 9 5 6 14 15 7 16 17 9 8 10 9 11 12 18 13 19 13 20 21 1.9081 1.8663 1.2575 1.5432 1.528 1.1079 1.103 1.519 1.105 1.1082 1.5532 1.4282 1.4151 1.4949 1.423 1.4108 1.0965 1.4048 1.0948 1.4177 1.0956 1.0948 -DE/DX = 0.0004|-DE/DX = -0.0009|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A38 A39 5 5 5 6 6 14 4 4 4 7 7 16 1 1 1 2 2 4 5 5 8 7 7 9 3 3 6 7 7 12 8 8 13 10 10 13 11 11 12 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 14 15 14 15 15 7 16 17 16 17 17 2 4 9 4 9 9 8 10 10 9 11 11 6 8 8 12 18 18 13 19 19 13 20 20 12 21 21 111.2628 110.1411 111.1137 106.9922 109.3493 107.8363 112.4334 109.3194 108.6918 110.2491 109.1553 106.8213 107.901 109.2348 105.2157 109.6278 110.6557 113.9534 120.9592 120.5113 118.5221 122.4717 120.1719 117.3557 121.6645 122.8433 115.492 121.0734 119.1991 119.7276 120.5307 118.0087 121.4605 120.2059 119.791 120.0026 119.4946 120.2922 120.2131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 16 16 17 17 1 1 2 2 4 4 5 5 10 10 5 5 8 8 7 7 11 11 7 7 9 9 7 7 18 18 8 8 19 19 10 10 20 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 7 16 17 7 16 17 7 16 17 1 2 9 1 2 9 1 2 9 8 10 8 10 8 10 3 8 3 8 3 8 9 11 9 11 12 18 12 18 3 6 3 6 13 19 13 19 13 20 13 20 12 21 12 21 11 21 11 -50.684 -173.471 70.2759 67.7883 -54.9987 -171.2518 -172.7824 64.4306 -51.8225 -63.2601 178.7014 54.0738 176.391 58.3526 -66.2751 59.8549 -58.1835 177.1888 25.2638 -155.7454 147.5263 -33.4829 -95.4299 83.561 -90.6075 89.2294 25.6853 -154.4778 149.7613 -30.4018 -1.5818 178.732 179.4077 -0.2785 -178.569 1.4472 0.4461 -179.5377 -176.3564 3.8088 3.3382 -176.4966 -0.0575 179.9711 -179.7595 0.2692 -0.2776 179.9605 179.706 -0.0559 0.2321 -179.8803 -179.7975 0.09 -0.0675 -179.9552 179.6939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 207.0123999999999 AuxInfo=1/0/N:12,13,10,11,5,4,7,8,9,6,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:21ClClO1CCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s1s2s4;s5;s7;s3s6s8;s7;s8;s10;s11s12;s4;s4;s5;s5;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.852163 0.000000 3.299067 2.865044 0.000000 2.712411 2.693634 3.629459 0.000000 3.169203 4.079298 4.180616 1.530966 0.000000 1.776970 1.766511 2.390117 1.519542 2.509049 0.000000 3.692247 4.548669 3.643020 2.524008 1.502113 2.915046 0.000000 3.480673 4.023910 2.381049 2.888112 2.534668 2.567198 1.408001 0.000000 2.668442 2.703225 1.204999 2.569177 2.977012 1.550676 2.531419 1.481248 0.000000 4.961287 5.938964 4.806638 3.790162 2.511066 4.318580 1.403929 2.427262 3.804034 0.000000 4.648856 5.131734 2.831946 4.276663 3.821648 3.856474 2.436541 1.407325 2.473517 2.797141 0.000000 5.828690 6.726549 5.035472 4.920335 3.797853 5.177923 2.428358 2.798518 4.278812 1.395871 2.415647 0.000000 5.702949 6.389856 4.224229 5.120931 4.315178 4.996923 2.813357 2.430134 3.763878 2.426942 1.393335 1.400641 0.000000 3.695289 2.838570 3.812965 1.112848 2.181605 2.163538 2.868148 3.146703 2.882621 4.006071 4.402826 5.043161 5.210749 0.000000 2.890379 2.909388 4.505328 1.111046 2.182001 2.172378 3.479648 3.957867 3.527795 4.652673 5.358837 5.879640 6.177861 1.770597 0.000000 4.174934 4.856915 5.168178 2.168061 1.110371 3.466411 2.163210 3.401539 3.975969 2.670527 4.565054 4.043743 4.822472 2.472498 2.525826 0.000000 2.814036 4.471330 4.602605 2.181077 1.115806 2.841918 2.137133 3.083702 3.439440 2.964428 4.315741 4.223099 4.775333 3.101024 2.480285 1.768434 0.000000 5.486635 6.564623 5.767259 4.141408 2.713175 4.943176 2.164544 3.416371 4.691168 1.088764 3.885865 2.153963 3.410401 4.366107 4.819734 2.466012 3.041016 0.000000 4.956244 5.189839 2.509180 4.895892 4.694235 4.187343 3.422334 2.161605 2.651635 3.892244 1.095188 3.414443 2.167251 4.983779 5.966397 5.512814 5.162560 4.980993 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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 0.74384 1.22401 0.97452 1.01072 1.08616 0.92123 1.80133 1.80285 1.78417 0.22736 0.22704 0.22885 0.90643 0.92787 0.68703 0.91243 0.92863 0.50948 0.74384 1.22402 0.97449 1.01055 1.08789 0.91133 1.78850 1.80148 1.79851 0.22843 0.22703 0.22744 0.74351 0.91193 0.87235 0.61946 0.88818 0.80908 1.13246 0.85917 0.97775 0.84152 1.33044 1.11494 0.95508 0.39733 0.19870 0.32272 1.17427 0.81420 0.72171 0.60727 0.89818 0.86186 0.90851 0.12608 0.09571 0.17446 1.17420 0.81418 0.71962 0.66427 0.87085 0.89993 0.92568 0.10413 0.16297 0.22152 1.17450 0.81363 0.70686 0.95711 0.82522 0.94416 0.76780 0.18753 0.21558 0.11782 1.17437 0.81378 0.76053 0.38522 0.93342 0.91762 0.74307 -0.12558 -0.19965 0.18695 1.17428 0.81377 0.75036 0.46478 0.90466 0.92962 0.80707 -0.02038 -0.16838 0.23605 1.17452 0.81364 0.78851 0.26965 0.93000 0.87839 0.69892 -0.01391 0.04381 0.16457 1.17434 0.81401 0.75212 0.54103 0.92308 0.94517 0.77008 0.03717 0.20865 0.24301 1.17437 0.81397 0.75650 0.54924 0.92853 0.96176 0.72782 0.03767 0.18273 0.21311 1.17441 0.81409 0.76004 0.51730 0.95023 0.92780 0.73283 0.14430 -0.03034 0.23128 1.17437 0.81412 0.75453 0.52701 0.93815 0.93036 0.75902 0.06764 0.04004 0.23833 0.50507 0.25123 0.50649 0.23315 0.51022 0.25354 0.50363 0.24134 0.51869 0.23570 0.51070 0.21015 0.51768 0.24420 0.51775 0.23898 -3.9375 3.6325 -0.6924 5.4017 -87.7850 -86.3928 -90.9131 5.6715 -1.4667 -1.3952 0.5786 1.9709 -2.5495 5.6715 -1.4667 -1.3952 -168.7139 10.0728 -14.4489 -55.4094 2.0678 -6.1246 -29.9215 -2.3805 -5.2962 -1.3924 -2547.7165 -784.5484 -377.7536 6.8214 -28.0984 29.6102 -26.7627 -10.6542 -17.7658 -551.2238 -531.5664 -199.6118 -7.8620 -6.3755 -2.1462 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.0123999999999 AuxInfo=1/0/N:12,13,10,11,5,4,7,8,9,6,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:21ClClO1CCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s1s2s4;s5;s7;s3s6s8;s7;s8;s10;s11s12;s4;s4;s5;s5;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.051747 0.000000 3.455944 3.012079 0.000000 2.810089 2.780957 3.702344 0.000000 3.218767 4.193126 4.269224 1.543241 0.000000 1.908099 1.866317 2.458485 1.527990 2.535079 0.000000 3.726192 4.685932 3.711327 2.545225 1.519023 2.938034 0.000000 3.524167 4.156221 2.419762 2.907811 2.564964 2.577930 1.428152 0.000000 2.758394 2.817882 1.257505 2.583419 3.012678 1.553155 2.562605 1.494937 0.000000 4.985967 6.088024 4.862692 3.831565 2.548088 4.352910 1.415124 2.443819 3.836718 0.000000 4.684725 5.272625 2.839204 4.313212 3.868939 3.877755 2.471303 1.422996 2.492948 2.819098 0.000000 5.855016 6.890394 5.080365 4.974971 3.850855 5.220779 2.460476 2.825639 4.319214 1.410829 2.438060 0.000000 5.731802 6.547055 4.243509 5.173252 4.373328 5.032759 2.854505 2.455450 3.796405 2.452093 1.404763 1.417671 0.000000 3.785559 2.898624 3.821408 1.107872 2.187783 2.133438 2.867243 3.125914 2.844123 4.032823 4.400077 5.077967 5.232945 0.000000 2.967555 2.931971 4.560132 1.103018 2.196496 2.160610 3.499772 3.968509 3.524095 4.701572 5.385908 5.937750 6.226629 1.786792 0.000000 4.228942 4.952902 5.235063 2.175043 1.104958 3.483012 2.165686 3.415537 3.993934 2.704953 4.597826 4.091716 4.871196 2.484010 2.556978 0.000000 2.809194 4.553290 4.691187 2.169318 1.108220 2.852294 2.154145 3.112701 3.469512 3.010303 4.364929 4.284620 4.838999 3.088703 2.468978 1.777024 0.000000 5.511145 6.710789 5.834296 4.183395 2.744030 4.982252 2.172310 3.438067 4.728737 1.096521 3.915590 2.174177 3.443580 4.403494 4.876687 2.503239 3.086237 0.000000 4.980788 5.301515 2.472698 4.912898 4.728346 4.186480 3.448733 2.164852 2.648799 3.913430 1.094767 3.442402 2.185670 4.957514 5.969009 5.532491 5.197856 5.009936 0.000000 6.858945 7.966506 6.152906 5.943846 4.721324 6.287134 3.448251 3.921250 5.414767 2.174122 3.431610 1.095628 2.182558 6.020932 6.860783 4.791637 5.097477 2.498918 4.353392 0.000000 6.668683 7.432851 4.898011 6.235373 5.468061 6.006687 3.949276 3.448905 4.665878 3.444187 2.173332 2.184115 1.094779 6.250974 7.299353 5.945312 5.910660 4.347264 2.528378 2.516445 0.000000 1.1727632 0.4315394 0.3838697 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 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= 25946 LenC2= 4836 LenP2D= 16231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.61D-04 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= 158 158 158 158 158 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1380.19752742717 -1380.09376571744 0.103761709733 -1380.31299419854 -0.219228481105 -1380.38144054478 -0.068446346238 -1380.42202294749 -0.040582402711 -1380.42281374503 -0.000790797542 -1380.42315217457 -0.000338429535 -1380.42319862731 -0.000046452739 -1380.42320107505 -0.000002447740 -1380.42327425647 -0.000073181419 -1380.42327443879 -0.000000182324 -1380.42327443474 0.000000004055 -1380.42327460749 -0.000000172756 -1380.42327463636 -0.000000028868 -1380.42327463781 -0.000000001450 -1380.42327463792 -0.000000000114 -1380.42327463795 -0.000000000027 -1380.42327463794 0.000000000006 -1380.42327464 18 1.376369198917e+03 -5.224521569897e+03 1.484754925975e+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. -1.54914482e+00 1.42911941e+00 -2.72407502e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.005819758 0.010010395 0.050329118 0.037847183 -0.014046183 -0.026450902 0.014752491 -0.077833603 -0.001972543 0.001475890 0.011888163 -0.006386739 0.000921929 0.013813689 0.003609067 -0.024431926 0.007226011 -0.022537918 0.000495017 0.011135993 -0.000617706 0.001893468 -0.004071967 0.000079835 -0.015524280 0.065528969 0.000416340 -0.000828055 0.003031155 -0.000096215 0.000052902 -0.012562636 0.000195098 -0.011984031 0.004882806 0.000626283 -0.005011652 -0.009513756 0.000276030 -0.000969766 -0.003522579 0.004071414 -0.001051755 -0.004401167 0.001719303 -0.000081095 -0.003266953 0.000693128 0.001733733 -0.001763028 -0.003559509 -0.000164952 0.004961813 -0.000372200 0.001248162 0.000422110 -0.000007257 -0.003216802 0.000944597 -0.000061930 -0.002976220 -0.002863832 0.000047302 0.077833603 0.016946035 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1380.43956309693 -1380.43960897955 -0.000045882619 -1380.43960184728 0.000007132277 -1380.43961969277 -0.000017845495 -1380.43961991767 -0.000000224903 -1380.43962000683 -0.000000089156 -1380.43962001451 -0.000000007681 -1380.43962001455 -0.000000000042 -1380.43962001463 -0.000000000072 -1380.43962001465 -0.000000000025 -1380.43962001 10 1.375527911790e+03 -5.181478381699e+03 1.463777708270e+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. (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 -100.708998 -100.705754 -18.775389 -10.034908 -10.014494 -9.947158 -9.939709 -9.937907 -9.934350 -9.930295 -9.928304 -9.928010 -9.927559 -9.187564 -9.184475 -7.013527 -7.010769 -6.999801 -6.999366 -6.996611 -6.995852 -0.973971 -0.832203 -0.805325 -0.749924 -0.743440 -0.711733 -0.690833 -0.652418 -0.595085 -0.571583 -0.553108 -0.496331 -0.471809 -0.455785 -0.449158 -0.424496 -0.409760 -0.405191 -0.398080 -0.387179 -0.380355 -0.365840 -0.356817 -0.336738 -0.330217 -0.324031 -0.316137 -0.289277 -0.275843 -0.266047 -0.261430 -0.250366 -0.244293 -0.224131 -0.122080 -0.064234 -0.060806 -0.044170 0.002283 0.073295 0.086362 0.093788 0.101674 0.112531 0.118532 0.132870 0.141976 0.145816 0.151131 0.157240 0.172904 0.187491 0.204224 0.208281 0.212966 0.244051 0.255999 0.257076 0.265358 0.293240 0.298041 0.312244 0.320913 0.323941 0.325909 0.327984 0.342485 0.358322 0.359648 0.367339 0.377222 0.392104 0.398471 0.403147 0.424454 0.430937 0.448164 0.460499 0.472274 0.479680 0.490318 0.511139 0.537210 0.555581 0.569748 0.592917 0.600990 0.611107 0.648203 0.671302 0.688191 0.700816 0.711902 0.729619 0.742525 0.749174 0.773888 0.819300 0.837026 0.851561 0.881122 0.902703 0.926961 0.946998 0.971794 0.985794 1.003176 1.031469 1.058670 1.084811 1.103507 1.124405 1.147667 1.180270 1.207438 1.238305 1.295036 1.391241 1.447553 1.675838 5.874830 5.898192 5.905793 5.912836 5.921087 5.926228 8.702312 8.739074 22.275157 22.467491 22.528944 22.554729 22.564099 22.610944 22.639348 22.675761 22.681644 22.762612 41.531754 217.584328 217.625819 137.016984 137.016932 29.116626 15.959593 15.954805 15.954462 15.952742 15.956525 15.955783 15.956208 15.954174 15.954276 15.955576 21.398515 21.398365 20.479565 20.478853 20.497472 20.497985 20.497439 20.498441 2.617119 1.948006 1.678701 2.381910 2.516705 1.674162 1.772983 1.902803 1.498057 1.712755 1.479138 1.503943 1.339113 1.330594 1.399551 1.335681 1.539206 1.477048 1.514821 1.669549 1.560788 1.417211 1.487531 1.683423 1.235873 1.575894 1.475075 2.302273 2.384758 2.385225 2.546306 1.372597 1.202388 2.391453 1.999329 2.444313 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2017-10-23T15:04:32.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O C C C C C C C C C C H H H H H H H H 0.096047 0.131992 -0.130103 -0.382256 -0.557359 -0.710216 0.410257 0.108171 0.251898 -0.408660 -0.345717 -0.221957 -0.243579 0.243700 0.260363 0.236242 0.255030 0.245604 0.279155 0.238119 0.243269 0.00000 -9.94716 -9.93971 -9.93791 -9.93435 -9.93030 -9.92830 -9.92801 -9.92756 -9.18756 -9.18447 -7.01353 -7.01077 -6.99980 -6.99937 -6.99661 -6.99585 -0.97397 -0.83220 -0.80533 -0.74992 -0.74344 -0.71173 -0.69083 -0.65242 -0.59508 -0.57158 -0.55311 -0.49633 -0.47181 -0.45579 -0.44916 -0.42450 -0.40976 -0.40519 -0.39808 -0.38718 -0.38036 -0.36584 -0.35682 -0.33674 -0.33022 -0.32403 -0.31614 -0.28928 -0.27584 -0.26605 -0.26143 -0.25037 -0.24429 -0.22413 -0.12208 -0.06423 -0.06081 -0.04417 0.00228 0.07330 0.08636 0.09379 0.10167 0.11253 0.11853 0.13287 0.14198 0.14582 0.15113 0.15724 0.17290 0.18749 0.20422 0.20828 0.21297 0.24405 0.25600 0.25708 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-0.41781 0.19240 -0.08090 -0.27406 -1.06288 -0.00762 0.32003 -0.01222 0.46718 -1.42782 0.17927 0.07944 0.38368 1.01554 0.34030 0.03836 -1.27802 -1.31344 1.13465 1.25900 2.90522 -0.16713 0.99970 0.06676 2.61873 0.38068 -0.01066 0.00547 -0.00069 0.02675 0.00362 -0.00793 -0.01258 -0.04722 -0.07304 0.04770 -0.08007 -0.04475 -0.05538 -0.07404 -0.00461 0.05369 0.06850 0.03402 0.01573 -0.00169 -0.01024 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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 0.74386 1.22399 0.97476 1.01120 1.08834 0.92655 1.80152 1.80252 1.78268 0.22771 0.22746 0.22958 0.90425 0.91894 0.66025 0.94617 0.95477 0.56126 0.74386 1.22399 0.97478 1.01081 1.09195 0.91574 1.78715 1.80168 1.79807 0.22889 0.22730 0.22778 0.72132 0.91095 0.86289 0.64378 0.91908 0.84316 1.13257 0.85909 0.98174 0.86568 1.33323 1.07420 0.94959 0.41813 0.21662 0.33510 1.17428 0.81420 0.72479 0.61528 0.89985 0.85957 0.90795 0.13617 0.09661 0.16813 1.17422 0.81418 0.72100 0.66608 0.86098 0.89756 0.93080 0.10231 0.16058 0.21853 1.17479 0.81359 0.71547 0.96094 0.77749 0.92635 0.70793 0.15090 0.16113 0.15615 1.17442 0.81382 0.75905 0.41370 0.92542 0.90700 0.73920 -0.12408 -0.19663 0.18913 1.17433 0.81380 0.74910 0.49512 0.89301 0.92097 0.80123 -0.03058 -0.16892 0.24083 1.17461 0.81370 0.78791 0.32141 0.91582 0.86232 0.68817 -0.01398 0.02744 0.17414 1.17437 0.81404 0.75160 0.55451 0.91523 0.93964 0.76667 0.03334 0.20180 0.24662 1.17440 0.81399 0.75737 0.55823 0.92079 0.95928 0.72337 0.03758 0.17849 0.21373 1.17445 0.81411 0.76015 0.52961 0.94498 0.91915 0.72820 0.14061 -0.02529 0.23431 1.17440 0.81415 0.75458 0.53880 0.93212 0.92359 0.75422 0.06658 0.03972 0.24095 0.50610 0.24920 0.50841 0.22379 0.51155 0.25155 0.50552 0.23542 0.51517 0.24432 0.50962 0.20802 0.51508 0.24861 0.51466 0.24437 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 Cl O C C C C C C C C C C H H H H H H H H 0.014207 0.066817 -0.165939 -0.396836 -0.546251 -0.544733 0.398981 0.111102 0.248466 -0.397814 -0.337222 -0.220289 -0.239108 0.244698 0.267808 0.236901 0.259063 0.240509 0.282359 0.236309 0.240970 0.00000 -1.66718151e+00 1.52066011e+00 -3.60625146e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2376 3.8651 -0.9166 5.8083 -87.9049 -86.5322 -91.6150 6.0251 -2.0489 -1.7198 0.7791 2.1518 -2.9310 6.0251 -2.0489 -1.7198 -175.5805 11.6243 -17.4461 -56.9456 2.1466 -8.1027 -31.2994 -2.2918 -5.6139 -1.7128 -2615.4105 -805.1191 -414.8282 7.6449 -32.9574 31.8718 -34.0928 -9.0593 -23.0703 -565.8493 -553.8516 -209.9758 -10.5579 -4.7493 -2.2575 0 -1380.43962 7.551E-9 2.658E-4 0.5792609,1.5998394,-2.1791004,4.4795112,-1.5233408,-1.2786451 C01 [X(C10H8Cl2O1)] -1.6671815 1.5206601 -0.3606251 @ -0.000062835 0.000131463 0.000423596 -0.000735413 0.000273893 0.000374937 -0.000175594 0.000686892 0.000111776 -0.000039711 -0.000279592 0.000292948 -0.000094829 -0.000039303 -0.000169402 0.000894735 -0.000336984 -0.001093574 0.000103127 -0.000114382 0.000022095 -0.000085381 -0.000031904 0.000065782 0.000282511 -0.000642277 -0.000013149 -0.000048275 0.000223204 -0.000033663 0.000110561 0.000009580 0.000003057 -0.000065537 0.000000713 0.000010605 -0.000073206 -0.000101934 0.000008021 0.000049654 0.000146126 -0.000002828 0.000023892 0.000059271 -0.000057719 0.000004308 0.000027184 0.000057682 0.000000894 0.000079545 0.000014034 -0.000023597 -0.000013394 -0.000020731 -0.000025867 -0.000027084 0.000023695 -0.000039836 -0.000016984 -0.000016964 0.000000398 -0.000034034 -0.000000196 207.0123999999999 AuxInfo=1/0/N:12,13,10,11,5,4,7,8,9,6,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:21ClClO1CCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s1s2s4;s5;s7;s3s6s8;s7;s8;s10;s11s12;s4;s4;s5;s5;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000190230 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H8Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.0123999999999 0 1 AuxInfo=1/0/N:12,13,10,11,5,4,7,8,9,6,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:21ClClO1CCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s1s2s4;s5;s7;s3s6s8;s7;s8;s10;s11s12;s4;s4;s5;s5;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10694.inp" -scrdir="/scratch/" chk=000190230-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 000190230 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 3 3 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000968 0.000268 0.025371 0.008203 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.126800e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 961.7330872189 162 368 162 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 0 207.0123999999999 AuxInfo=1/0/N:12,13,10,11,5,4,7,8,9,6,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:21ClClO1CCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s1s2s4;s5;s7;s3s6s8;s7;s8;s10;s11s12;s4;s4;s5;s5;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.051748 0.000000 3.455944 3.012079 0.000000 2.810089 2.780958 3.702345 0.000000 3.218768 4.193126 4.269225 1.543240 0.000000 1.908100 1.866318 2.458486 1.527990 2.535078 0.000000 3.726193 4.685933 3.711327 2.545225 1.519023 2.938034 0.000000 3.524167 4.156222 2.419762 2.907811 2.564964 2.577930 1.428152 0.000000 2.758395 2.817883 1.257505 2.583420 3.012678 1.553156 2.562605 1.494937 0.000000 4.985968 6.088024 4.862692 3.831564 2.548088 4.352910 1.415124 2.443819 3.836718 0.000000 4.684725 5.272625 2.839204 4.313212 3.868940 3.877755 2.471303 1.422996 2.492947 2.819098 0.000000 5.855016 6.890394 5.080365 4.974971 3.850855 5.220778 2.460476 2.825639 4.319214 1.410829 2.438060 0.000000 5.731803 6.547055 4.243509 5.173252 4.373328 5.032759 2.854505 2.455450 3.796405 2.452093 1.404764 1.417671 0.000000 3.785559 2.898624 3.821408 1.107873 2.187783 2.133438 2.867242 3.125913 2.844123 4.032823 4.400077 5.077966 5.232945 0.000000 2.967556 2.931972 4.560133 1.103018 2.196495 2.160610 3.499772 3.968509 3.524095 4.701572 5.385908 5.937750 6.226629 1.786792 0.000000 4.228943 4.952903 5.235064 2.175043 1.104958 3.483012 2.165686 3.415536 3.993934 2.704953 4.597826 4.091716 4.871196 2.484009 2.556977 0.000000 2.809194 4.553290 4.691187 2.169317 1.108221 2.852294 2.154145 3.112701 3.469513 3.010304 4.364929 4.284620 4.838999 3.088703 2.468978 1.777025 0.000000 5.511145 6.710789 5.834295 4.183394 2.744030 4.982252 2.172309 3.438066 4.728737 1.096521 3.915589 2.174176 3.443579 4.403493 4.876687 2.503239 3.086237 0.000000 4.980788 5.301516 2.472698 4.912899 4.728347 4.186480 3.448734 2.164852 2.648799 3.913431 1.094767 3.442402 2.185671 4.957514 5.969010 5.532492 5.197857 5.009936 0.000000 6.858945 7.966506 6.152906 5.943845 4.721324 6.287133 3.448251 3.921250 5.414767 2.174122 3.431610 1.095629 2.182557 6.020932 6.860783 4.791636 5.097478 2.498918 4.353392 0.000000 6.668683 7.432852 4.898011 6.235373 5.468061 6.006687 3.949276 3.448905 4.665878 3.444187 2.173332 2.184116 1.094779 6.250974 7.299352 5.945312 5.910661 4.347264 2.528378 2.516445 0.000000 C10H8Cl2O 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 0 207.0123999999999 AuxInfo=1/0/N:12,13,10,11,5,4,7,8,9,6,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:21ClClO1CCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s1s2s4;s5;s7;s3s6s8;s7;s8;s10;s11s12;s4;s4;s5;s5;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 1.1727630 0.4315394 0.3838697 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= 25946 LenC2= 4836 LenP2D= 16231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.61D-04 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= 158 158 158 158 158 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1380.21535603458 -1379.63761432280 0.577741711779 -1380.21269057648 -0.575076253685 -1380.41556253657 -0.202871960091 -1380.42548073042 -0.009918193849 -1380.43839179045 -0.012911060025 -1380.43910281637 -0.000711025922 -1380.43947380437 -0.000370988004 -1380.43953612692 -0.000062322551 -1380.43955433232 -0.000018205400 -1380.43955728375 -0.000002951423 -1380.43958618864 -0.000028904895 -1380.43958605507 0.000000133576 -1380.43958624554 -0.000000190479 -1380.43958650190 -0.000000256356 -1380.43958656320 -0.000000061304 -1380.43958656503 -0.000000001822 -1380.43958656509 -0.000000000068 -1380.43958656510 -0.000000000005 -1380.43958656511 -0.000000000013 -1380.43958657 20 1.375528166373e+03 -5.181478470437e+03 1.463777630279e+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=89337949. 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= 3.55D+02 1.28D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.92D-15 1.52D-09 XBig12= 8.40D+01 1.45D+00. 63 vectors produced by pass 2 Test12= 8.92D-15 1.52D-09 XBig12= 4.02D-01 8.34D-02. 63 vectors produced by pass 3 Test12= 8.92D-15 1.52D-09 XBig12= 3.41D-04 2.28D-03. 49 vectors produced by pass 4 Test12= 8.92D-15 1.52D-09 XBig12= 8.78D-08 2.61D-05. 7 vectors produced by pass 5 Test12= 8.92D-15 1.52D-09 XBig12= 1.07D-11 3.49D-07. 3 vectors produced by pass 6 Test12= 8.92D-15 1.52D-09 XBig12= 2.31D-15 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 311 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.379 -6.954 125.678 3.826 1.903 82.460 308.330 -38.933 275.658 7.367 -0.432 150.868 (Enter /mnt/data/applications/G09/g09/l716.exe) PT911.300S 2017-10-23T15:08:38.000+02:00 -100.70901 -100.70576 -18.77539 -10.03491 -10.01450 -9.94714 -9.93970 -9.93791 -9.93434 -9.93028 -9.92829 -9.92800 -9.92755 -9.18757 -9.18448 -7.01354 -7.01078 -6.99981 -6.99938 -6.99662 -6.99586 -0.97397 -0.83220 -0.80532 -0.74992 -0.74344 -0.71173 -0.69083 -0.65242 -0.59508 -0.57158 -0.55310 -0.49633 -0.47181 -0.45578 -0.44915 -0.42450 -0.40976 -0.40519 -0.39808 -0.38718 -0.38035 -0.36584 -0.35682 -0.33674 -0.33020 -0.32403 -0.31613 -0.28928 -0.27585 -0.26605 -0.26144 -0.25037 -0.24429 -0.22413 -0.12208 -0.06424 -0.06080 -0.04417 0.00229 0.07332 0.08638 0.09379 0.10168 0.11253 0.11853 0.13288 0.14198 0.14582 0.15114 0.15724 0.17291 0.18750 0.20424 0.20828 0.21297 0.24409 0.25605 0.25715 0.26538 0.29334 0.29806 0.31227 0.32097 0.32394 0.32587 0.32800 0.34248 0.35832 0.35967 0.36730 0.37728 0.39220 0.39849 0.40318 0.42455 0.43096 0.44818 0.46053 0.47229 0.47967 0.49034 0.51115 0.53719 0.55558 0.56975 0.59294 0.60099 0.61108 0.64813 0.67128 0.68818 0.70081 0.71191 0.72963 0.74247 0.74918 0.77390 0.81931 0.83703 0.85157 0.88112 0.90271 0.92698 0.94703 0.97178 0.98584 1.00322 1.03147 1.05871 1.08485 1.10353 1.12443 1.14771 1.18026 1.20741 1.23830 1.29508 1.39123 1.44755 1.67582 5.87482 5.89818 5.90579 5.91281 5.92111 5.92620 8.70230 8.73907 22.27517 22.46750 22.52895 22.55474 22.56410 22.61095 22.63936 22.67578 22.68166 22.76263 41.53175 217.58432 217.62581 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 Cl O C C C C C C C C C C H H H H H H H H 0.014093 0.066818 -0.165943 -0.397197 -0.546124 -0.544500 0.399152 0.110983 0.248506 -0.397799 -0.337132 -0.220317 -0.239116 0.244768 0.267853 0.236881 0.259001 0.240468 0.282322 0.236313 0.240970 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl O C C C C C C C C C C 0.014093 0.066818 -0.165943 0.115424 -0.050242 -0.544500 0.399152 0.110983 0.248506 -0.157331 -0.054810 0.015996 0.001854 0.00000 1.68170720e+00 -1.43881583e+00 -5.68983970e-01 1.70379474e+02 -6.95413207e+00 1.25677764e+02 3.82566756e+00 1.90316236e+00 8.24597369e+01 -8.3390 0.0018 0.0018 0.0020 3.6365 14.0166 41.4962 108.2390 142.5824 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 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