Gaussian 09 GINC-KIMIK2033 CBGUSER 000188857 EM64L-G09RevD.01 25-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 238.43209999999993 0 1 AuxInfo=1/0/N:9,7,11,12,10,8,13,2,3,1,4,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:16ClClClOOO1C3C3C3C3C3C3C3HHH/rB:;;;;;;s4s7;s7;s1s8;s2s9;s3s10s11;s5s6s7;s9;s4;s5;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10329.inp" -scrdir="/scratch/" chk=000188857.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 000188857 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 16 16 16 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 5 6 7 7 7 8 9 9 10 11 10 11 12 8 15 13 16 13 8 9 13 10 11 14 12 12 1.7036 1.708 1.7016 1.3479 1.003 1.3861 0.9952 1.2058 1.4151 1.4057 1.4741 1.4171 1.3936 1.1 1.3934 1.4067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 13 8 8 9 4 4 7 7 7 11 1 1 8 2 2 9 3 3 10 5 5 6 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 16 9 13 13 7 10 10 11 14 14 8 12 12 9 12 12 10 11 11 6 7 7 114.011 111.9273 119.0666 120.3819 120.5515 116.7783 123.0563 120.1654 120.4106 119.2107 120.3787 119.4107 120.704 119.8852 119.8457 119.4935 120.6608 120.0942 120.0945 119.8114 119.0003 110.1098 130.8899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 16 16 9 9 13 13 8 8 13 13 8 8 9 9 4 4 7 7 7 7 14 14 1 1 8 8 2 2 9 9 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 8 8 13 13 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 7 10 6 7 4 10 4 10 11 14 11 14 5 6 5 6 1 12 1 12 2 12 2 12 3 11 3 11 3 10 3 10 -179.999 0.0007 -0.0011 179.998 179.9992 -0.0004 -0.0015 179.9988 0.0004 180.0 -179.9988 0.0007 179.9718 -0.0292 -0.029 179.97 0.0012 -179.9994 -179.9991 0.0002 179.9995 -0.0002 0.0 -179.9997 0.0005 179.9994 -179.9989 0.0 -0.0008 -179.9997 179.9989 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 100 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 16 16 16 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= 4656 NPrTT= 22857 LenC2= 4047 LenP2D= 13292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.53D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01109 0.01337 0.01689 0.01876 0.01898 0.01984 0.02012 0.02035 0.02066 0.02090 0.02102 0.02126 0.02381 0.15526 0.15785 0.16036 0.18294 0.23634 0.23859 0.25000 0.25000 0.25000 0.25000 0.25216 0.25970 0.26957 0.31099 0.33644 0.35035 0.35590 0.37869 0.40742 0.41551 0.44876 0.45788 0.46488 0.47318 0.48260 0.49179 0.52253 0.54188 1.00118 RFO step: Lambda=-2.01358292D-06. 1 2 0.00048349 0.00000024 0.00000018 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 3.43720 3.41533 3.39333 2.60800 1.88412 2.67227 1.87904 2.36068 2.69842 2.67988 2.81481 2.69265 2.64714 2.06265 2.65999 2.67559 1.92661 1.88731 2.07654 2.12184 2.08481 2.09200 2.12296 2.06823 2.12168 2.06543 2.09608 2.04182 2.10969 2.13167 2.07688 2.10813 2.09817 2.10240 2.11070 2.07008 2.11435 1.93250 2.23634 3.14112 -0.00049 -0.00009 -3.14139 -3.14142 0.00019 0.00034 -3.14123 -0.00008 3.14158 3.14135 -0.00018 3.14147 0.00020 0.00005 -3.14122 -0.00031 3.14154 3.14127 -0.00007 -3.14155 -0.00016 -0.00003 3.14137 -0.00020 -3.14149 3.14113 -0.00016 0.00037 -3.14152 -3.14102 0.00027 0.00031 -0.00012 -0.00062 -0.00053 -0.00006 -0.00031 -0.00012 -0.00016 0.00007 0.00009 0.00004 0.00008 0.00001 -0.00004 -0.00012 0.00003 -0.00006 0.00006 -0.00005 0.00003 0.00002 -0.00008 0.00015 -0.00007 -0.00001 -0.00004 0.00005 -0.00006 -0.00012 0.00017 0.00001 -0.00011 0.00010 0.00012 0.00002 -0.00015 0.00004 -0.00004 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00018 -0.00042 -0.00023 0.00009 -0.00015 -0.00002 -0.00014 -0.00013 0.00016 0.00001 0.00008 0.00003 -0.00010 -0.00004 0.00016 0.00021 0.00046 0.00002 -0.00046 0.00044 -0.00050 0.00048 0.00002 -0.00009 0.00001 0.00009 -0.00001 -0.00007 0.00008 -0.00016 0.00005 0.00010 0.00003 0.00010 -0.00013 -0.00025 0.00043 -0.00018 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 0.00005 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00122 -0.00021 -0.00177 -0.00101 -0.00010 -0.00078 -0.00028 -0.00012 0.00031 0.00017 0.00000 0.00007 -0.00003 -0.00007 -0.00036 -0.00002 -0.00052 0.00018 -0.00011 0.00046 -0.00034 0.00004 0.00039 -0.00043 -0.00005 -0.00030 0.00035 -0.00042 -0.00043 0.00085 0.00004 -0.00050 0.00046 0.00062 0.00010 -0.00072 0.00031 -0.00052 0.00021 -0.00003 0.00000 0.00053 -0.00055 0.00006 0.00003 0.00007 0.00004 -0.00005 -0.00002 -0.00005 -0.00002 0.00083 -0.00035 0.00083 -0.00035 -0.00005 -0.00003 -0.00002 0.00000 0.00005 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00131 -0.00039 -0.00219 -0.00124 -0.00002 -0.00093 -0.00029 -0.00026 0.00018 0.00033 0.00000 0.00014 0.00000 -0.00017 -0.00040 0.00014 -0.00031 0.00064 -0.00009 -0.00001 0.00010 -0.00047 0.00087 -0.00040 -0.00014 -0.00029 0.00044 -0.00043 -0.00050 0.00093 -0.00011 -0.00045 0.00056 0.00065 0.00020 -0.00086 0.00006 -0.00009 0.00003 -0.00002 0.00001 0.00052 -0.00053 0.00006 0.00003 0.00007 0.00004 -0.00005 -0.00002 -0.00006 -0.00003 0.00083 -0.00031 0.00084 -0.00030 -0.00004 -0.00003 -0.00001 0.00001 0.00005 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 3.43852 3.41494 3.39114 2.60676 1.88411 2.67134 1.87875 2.36042 2.69861 2.68021 2.81481 2.69280 2.64714 2.06248 2.65960 2.67573 1.92631 1.88795 2.07645 2.12183 2.08490 2.09153 2.12383 2.06782 2.12153 2.06514 2.09652 2.04139 2.10919 2.13260 2.07677 2.10769 2.09873 2.10305 2.11091 2.06922 2.11441 1.93241 2.23637 3.14109 -0.00048 0.00042 3.14127 -3.14136 0.00022 0.00041 -3.14120 -0.00013 3.14156 3.14129 -0.00020 -3.14089 -0.00011 0.00088 -3.14152 -0.00035 3.14151 3.14126 -0.00006 -3.14150 -0.00012 -0.00001 3.14137 -0.00021 -3.14150 3.14110 -0.00019 0.00036 -3.14154 -3.14101 0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000616 0.000125 0.001460 0.000483 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.904887e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 4 5 5 6 7 7 7 8 9 9 10 11 10 11 12 8 15 13 16 13 8 9 13 10 11 14 12 12 1.8189 1.8073 1.7957 1.3801 0.997 1.4141 0.9943 1.2492 1.4279 1.4181 1.4895 1.4249 1.4008 1.0915 1.4076 1.4159 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 8 13 8 8 9 4 4 7 7 7 11 1 1 8 2 2 9 3 3 10 5 5 6 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 16 9 13 13 7 10 10 11 14 14 8 12 12 9 12 12 10 11 11 6 7 7 110.3868 108.1351 118.9772 121.5722 119.4506 119.8626 121.6367 118.5007 121.5631 118.3405 120.0965 116.9877 120.8764 122.1359 118.9965 120.7871 120.2164 120.4587 120.9345 118.6068 121.1432 110.724 128.1327 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 15 15 16 16 9 9 13 13 8 8 13 13 8 8 9 9 4 4 7 7 7 7 14 14 1 1 8 8 2 2 9 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 8 8 13 13 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 7 10 6 7 4 10 4 10 11 14 11 14 5 6 5 6 1 12 1 12 2 12 2 12 3 11 3 11 3 10 3 179.9728 -0.028 -0.0054 180.0117 -179.9901 0.0107 0.0197 -179.9795 -0.0046 179.9995 179.9858 -0.0101 -180.0071 0.0115 0.0028 -179.9786 -0.0176 179.997 179.9815 -0.0038 -179.9973 -0.0089 -0.0015 179.987 -0.0113 -179.9942 179.9735 -0.0094 0.0211 -179.9961 -179.9671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.43209999999993 AuxInfo=1/0/N:9,7,11,12,10,8,13,2,3,1,4,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:16ClClClOOO1C3C3C3C3C3C3C3HHH/rB:;;;;;;s4s7;s7;s1s8;s2s9;s3s10s11;s5s6s7;s9;s4;s5;/rC:;;;;;;;;;;;;;;;; 0.000000 5.382865 0.000000 3.116496 3.100865 0.000000 3.009845 5.853368 5.116642 0.000000 6.343913 5.103928 6.602638 4.135649 0.000000 5.534123 6.344206 6.849444 2.670745 2.235119 0.000000 4.015078 3.998691 4.524029 2.353308 2.345017 2.440088 0.000000 2.698448 4.506865 4.001621 1.347876 3.670388 2.995143 1.415120 0.000000 4.513697 2.688604 3.994804 3.637761 2.666738 3.656721 1.405703 2.431339 0.000000 1.703639 3.989034 2.685998 2.430774 4.796852 4.406710 2.454810 1.417093 2.810134 0.000000 3.998560 1.708021 2.697152 4.145473 4.059868 4.857904 2.429265 2.798848 1.393589 2.422681 0.000000 2.695952 2.694815 1.701560 3.683542 4.948672 5.166150 2.822512 2.432581 2.433183 1.393403 1.406722 0.000000 5.202366 5.185976 5.998116 2.768772 1.386069 1.205814 1.474089 2.507100 2.501104 3.806165 3.780131 4.296600 0.000000 5.613736 2.850101 4.865708 4.517607 2.279413 3.913553 2.166884 3.426976 1.100043 3.910176 2.168573 3.431599 2.709558 0.000000 2.491782 6.361333 5.115904 1.002968 5.135236 3.609174 3.237209 1.980633 4.407277 2.543504 4.673475 3.925057 3.771535 5.366873 0.000000 7.161531 6.060220 7.586048 4.709063 0.995234 2.345997 3.233035 4.463867 3.661971 5.681818 5.055074 5.921009 1.985433 3.214367 5.708454 0.000000 0.7060319 0.4486177 0.2743156 -18.76546 -10.04239 -10.01441 -10.00040 -9.99509 -9.98519 -9.95097 -9.94301 -9.23427 -9.22019 -9.20735 -7.05959 -7.04587 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10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 0.74382 1.22403 0.97468 1.00931 1.09141 0.92688 1.79910 1.78684 1.80285 0.22696 0.22790 0.22729 0.88421 0.72924 0.92542 0.83611 0.57527 0.95021 0.74382 1.22404 0.97452 1.00953 1.09160 0.91806 1.79793 1.78855 1.80246 0.22702 0.22791 0.22742 0.87014 0.74968 0.91912 0.80317 0.61861 0.95335 0.74383 1.22402 0.97472 1.00923 1.09563 0.91242 1.78231 1.80451 1.80189 0.22832 0.22639 0.22730 0.67131 0.95544 0.91354 0.48825 0.90273 0.93597 1.13227 0.85943 0.95074 0.88828 1.19219 0.98949 1.29117 0.37733 0.17888 0.49775 1.13229 0.85948 0.94592 0.88226 1.07468 1.12263 1.27253 0.30530 0.34224 0.52556 1.13246 0.85918 0.97584 0.83461 1.18674 1.20945 1.01127 0.29468 0.32178 0.35613 1.17423 0.81395 0.75064 0.42568 0.89367 0.91366 0.84583 -0.04967 -0.21225 0.25099 1.17436 0.81384 0.77367 0.26996 0.89174 0.85168 0.81856 0.01702 -0.02412 0.16813 1.17436 0.81395 0.75204 0.55422 0.91058 0.95996 0.75028 -0.01006 0.18567 0.19566 1.17419 0.81396 0.73286 0.64201 0.91027 0.82783 0.91353 0.05367 -0.02796 0.27753 1.17426 0.81394 0.73907 0.63390 0.92185 0.83293 0.87629 0.01521 -0.10348 0.25136 1.17429 0.81388 0.74394 0.61394 0.81666 0.94623 0.85752 -0.06003 -0.05783 0.23272 1.17452 0.81388 0.80508 0.17687 0.93247 0.80644 0.75470 0.14610 0.10046 0.16393 0.50113 0.18977 0.46723 0.16418 0.46877 0.14293 0.3623 -0.3063 -0.0108 0.4746 -96.9928 -87.0027 -94.1917 -10.0080 0.0106 0.2938 -4.2637 5.7263 -1.4626 -10.0080 0.0106 0.2938 -163.5974 -33.4247 -2.8596 -56.0323 39.1177 -0.5261 -51.8644 -1.9226 -0.8564 -1.3129 -2589.5616 -1520.9287 -97.1662 -185.1148 24.7444 -14.3010 -4.5780 29.9249 -5.3281 -713.9237 -471.9566 -299.8585 3.9594 9.1603 -2.0557 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.43209999999993 AuxInfo=1/0/N:9,7,11,12,10,8,13,2,3,1,4,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:16ClClClOOO1C3C3C3C3C3C3C3HHH/rB:;;;;;;s4s7;s7;s1s8;s2s9;s3s10s11;s5s6s7;s9;s4;s5;/rC:;;;;;;;;;;;;;;;; 0.000000 5.615486 0.000000 3.251326 3.264037 0.000000 3.007433 6.030645 5.232156 0.000000 6.482143 5.151266 6.744950 4.288222 0.000000 5.616162 6.468879 6.999937 2.758117 2.321090 0.000000 4.106633 4.110324 4.651349 2.430266 2.389381 2.465206 0.000000 2.773250 4.650653 4.128868 1.380094 3.733867 3.017626 1.427944 0.000000 4.613288 2.771851 4.102678 3.713920 2.688627 3.697029 1.418130 2.451978 0.000000 1.818890 4.106667 2.787181 2.449069 4.834731 4.434188 2.451754 1.424891 2.794912 0.000000 4.120341 1.807314 2.800538 4.223778 4.087209 4.913378 2.460283 2.843692 1.400807 2.427856 0.000000 2.813811 2.809021 1.795674 3.741415 4.998548 5.226465 2.855704 2.479000 2.441972 1.407608 1.415862 0.000000 5.316323 5.272147 6.140416 2.895903 1.414103 1.249220 1.489534 2.546563 2.511370 3.833512 3.810399 4.344751 0.000000 5.704638 2.895075 4.965452 4.587182 2.265247 3.938689 2.161503 3.433691 1.091509 3.886403 2.164971 3.432043 2.689761 0.000000 2.385066 6.455431 5.123442 0.997034 5.267349 3.721755 3.266116 1.964030 4.415716 2.490445 4.667998 3.893249 3.885627 5.375712 0.000000 7.260824 6.116288 7.717930 4.813338 0.994345 2.372926 3.245364 4.487874 3.680774 5.692754 5.080387 5.957123 1.965639 3.221472 5.810124 0.000000 0.6551946 0.4348459 0.2613744 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= 152 152 152 152 152 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 4656 NPrTT= 22857 LenC2= 4024 LenP2D= 13151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.99D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 152 152 152 152 152 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1873.25083735037 -1872.55644402302 0.694393327351 -1873.28680571605 -0.730361693037 -1873.47117616084 -0.184370444786 -1873.48907390674 -0.017897745899 -1873.51466479548 -0.025590888747 -1873.51848576998 -0.003820974494 -1873.51880617302 -0.000320403037 -1873.51883942862 -0.000033255604 -1873.51884463076 -0.000005202143 -1873.51884616127 -0.000001530505 -1873.51891735811 -0.000071196837 -1873.51891651874 0.000000839366 -1873.51891769770 -0.000001178963 -1873.51891772019 -0.000000022492 -1873.51891779052 -0.000000070328 -1873.51891779489 -0.000000004366 -1873.51891779495 -0.000000000057 -1873.51891779495 -0.000000000008 -1873.51891779498 -0.000000000029 -1873.51891779 20 1.868514789071e+03 -6.612995666261e+03 1.782040445616e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137502. IVT= 97302 IEndB= 97302 NGot= 939524096 MDV= 856473155 LenX= 856473155 LenY= 856447114 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.42558775e-01 -1.20491318e-01 -4.23181926e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 8 8 8 6 6 6 6 6 6 6 1 1 1 0.020197922 -0.051135002 -0.000848042 0.024837938 0.044944482 -0.000340299 0.050489383 -0.003127167 -0.001307905 -0.009854483 -0.034845761 0.000025288 -0.001247144 0.032585910 0.000264661 -0.042795597 -0.058708214 0.000677269 0.003230925 -0.000209086 -0.000091524 0.006347786 0.010476719 -0.000086083 -0.004612631 0.008088654 0.000174375 -0.026292857 0.035473434 0.000892959 -0.021171665 -0.024909729 0.000369080 -0.030630468 0.005392708 0.000816539 0.026846999 0.038533292 -0.000410962 0.002376026 -0.005632047 -0.000093628 -0.001116194 0.008224852 0.000077174 0.003394060 -0.005153045 -0.000118901 0.058708214 0.021631031 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1873.54040044068 -1873.54043163461 -0.000031193927 -1873.54042253038 0.000009104227 -1873.54043302426 -0.000010493874 -1873.54043345446 -0.000000430207 -1873.54043348070 -0.000000026240 -1873.54043348884 -0.000000008138 -1873.54043348917 -0.000000000327 -1873.54043348922 -0.000000000052 -1873.54043348920 0.000000000023 -1873.54043349 10 1.867510206270e+03 -6.557068232665e+03 1.754580890750e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137502. IVT= 97302 IEndB= 97302 NGot= 939524096 MDV= 856473155 LenX= 856473155 LenY= 856447114 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= 12880 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.753748 -100.740604 -100.728766 -18.829414 -18.819491 -18.776975 -10.053966 -10.026509 -10.017670 -10.011148 -10.001466 -9.966547 -9.954682 -9.232454 -9.219380 -9.207625 -7.058383 -7.045872 -7.044539 -7.043883 -7.033978 -7.031367 -7.030290 -7.019407 -7.018908 -1.026947 -1.017161 -0.945886 -0.872326 -0.827908 -0.807034 -0.790112 -0.721642 -0.700346 -0.630183 -0.602247 -0.560598 -0.541621 -0.488025 -0.483659 -0.446335 -0.435482 -0.430527 -0.422365 -0.400752 -0.398833 -0.382620 -0.368848 -0.352717 -0.346569 -0.340244 -0.324788 -0.317044 -0.304170 -0.293123 -0.285661 -0.283407 -0.256860 -0.240988 -0.231881 -0.113904 -0.093221 -0.073471 -0.027945 -0.026076 -0.006203 0.028199 0.031908 0.075432 0.109284 0.134892 0.150128 0.169101 0.179520 0.201269 0.213379 0.228461 0.237857 0.264910 0.269578 0.306364 0.314553 0.316716 0.337655 0.340036 0.348744 0.353141 0.370128 0.373318 0.374162 0.391494 0.417758 0.426149 0.436167 0.470344 0.496627 0.497879 0.503300 0.507035 0.536672 0.586145 0.602962 0.610284 0.614269 0.624497 0.643274 0.654258 0.669080 0.689365 0.699334 0.704097 0.728059 0.739340 0.748915 0.768477 0.787189 0.798771 0.831737 0.861821 0.863408 0.916211 0.937152 0.957262 0.978809 1.024024 1.075860 1.087465 1.120264 1.134800 1.170971 1.219271 1.378140 1.574112 1.705707 1.709557 5.814402 5.815066 5.845652 5.848585 5.869680 5.872673 5.884810 5.896200 5.959489 8.678809 8.834347 8.910356 22.175783 22.454667 22.515100 22.540013 22.627968 22.642017 22.741476 41.445854 41.488439 41.533104 217.569025 217.746136 217.826417 137.016863 137.016830 137.016860 29.115921 29.116393 29.116746 15.957128 15.955727 15.955617 15.954815 15.955454 15.953757 15.953412 21.398562 21.398463 21.398333 20.479448 20.478458 20.497248 20.498863 20.478574 20.498007 20.498850 20.498087 20.498270 2.489724 2.569021 2.856990 2.005495 2.599686 2.521049 2.553771 2.162002 2.218936 1.970724 1.893570 1.977134 1.673824 1.857610 1.800613 2.031840 1.868690 1.216699 2.445654 1.542094 2.195377 1.888322 1.655117 2.279749 2.328702 1.938771 2.351126 2.265188 2.394700 2.064882 2.406730 2.601287 1.886769 2.546570 1.990005 1.910795 2.757650 1.815296 2.812494 2.166849 3.111400 1.855302 1.619531 2.163129 2.174766 2.500097 1.950734 1.702740 1.740650 1.791604 1.466356 1.247643 1.684483 1.850825 1.295438 1.442236 1.787256 2.016978 2.374893 2.324868 2.438471 1.463340 2.406224 1.820475 1.579961 2.078285 1.600274 2.226951 2.092414 2.770183 2.283334 2.649252 1.686750 3.177969 2.617134 2.942621 2.768932 2.923798 3.086266 2.900439 2.779616 3.162000 3.073270 2.768637 3.126907 2.800631 2.777475 2.583511 2.983145 2.371231 2.600663 2.987486 2.965915 2.875101 3.093038 2.942632 2.911786 3.133155 2.935340 3.213932 3.205496 3.263478 3.133984 3.014457 3.729597 4.046945 2.982303 4.840986 5.064583 5.205182 16.523554 16.517549 16.514465 16.567964 16.513005 16.552471 16.551740 16.585479 16.501500 34.812670 34.897668 34.926459 57.410518 57.405431 57.406804 57.402521 57.392851 57.397354 57.384240 105.853363 105.846232 105.841468 561.808634 562.002952 562.088497 1.867510206270D+03 PT491.200S 2017-10-25T01:43:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl O O O C C C C C C C H H H 0.058471 0.053099 0.102176 -0.357509 -0.462896 -0.182148 0.193272 0.245180 -0.286648 -0.317889 -0.155324 -0.081332 0.125554 0.309103 0.368590 0.388299 0.00000 -18.77697 -10.05397 -10.02651 -10.01767 -10.01115 -10.00147 -9.96655 -9.95468 -9.23245 -9.21938 -9.20762 -7.05838 -7.04587 -7.04454 -7.04388 -7.03398 -7.03137 -7.03029 -7.01941 -7.01891 -1.02695 -1.01716 -0.94589 -0.87233 -0.82791 -0.80703 -0.79011 -0.72164 -0.70035 -0.63018 -0.60225 -0.56060 -0.54162 -0.48802 -0.48366 -0.44634 -0.43548 -0.43053 -0.42237 -0.40075 -0.39883 -0.38262 -0.36885 -0.35272 -0.34657 -0.34024 -0.32479 -0.31704 -0.30417 -0.29312 -0.28566 -0.28341 -0.25686 -0.24099 -0.23188 -0.11390 -0.09322 -0.07347 -0.02795 -0.02608 -0.00620 0.02820 0.03191 0.07543 0.10928 0.13489 0.15013 0.16910 0.17952 0.20127 0.21338 0.22846 0.23786 0.26491 0.26958 0.30636 0.31455 0.31672 0.33765 0.34004 0.34874 0.35314 0.37013 0.37332 0.37416 0.39149 0.41776 0.42615 0.43617 0.47034 0.49663 0.49788 0.50330 0.50704 0.53667 0.58615 0.60296 0.61028 0.61427 0.62450 0.64327 0.65426 0.66908 0.68937 0.69933 0.70410 0.72806 0.73934 0.74891 0.76848 0.78719 0.79877 0.83174 0.86182 0.86341 0.91621 0.93715 0.95726 0.97881 1.02402 1.07586 1.08747 1.12026 1.13480 1.17097 1.21927 1.37814 1.57411 1.70571 1.70956 5.81440 5.81507 5.84565 5.84858 5.86968 5.87267 5.88481 5.89620 5.95949 8.67881 8.83435 8.91036 22.17578 22.45467 22.51510 22.54001 22.62797 22.64202 22.74148 41.44585 41.48844 41.53310 217.56902 217.74614 217.82642 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.75375 -100.74060 -100.72877 -18.82941 -18.81949 -18.77697 -10.05397 -10.02651 -10.01767 -10.01115 -10.00147 -9.96655 -9.95468 -9.23245 -9.21938 -9.20762 -7.05838 -7.04587 -7.04454 -7.04388 -7.03398 -7.03137 -7.03029 -7.01941 -7.01891 -1.02695 -1.01716 -0.94589 -0.87233 -0.82791 -0.80703 -0.79011 -0.72164 -0.70035 -0.63018 -0.60225 -0.56060 -0.54162 -0.48802 -0.48366 -0.44634 -0.43548 -0.43053 -0.42237 -0.40075 -0.39883 -0.38262 -0.36885 -0.35272 -0.34657 -0.34024 -0.32479 -0.31704 -0.30417 -0.29312 -0.28566 -0.28341 -0.25686 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0.00535 -0.00767 0.00097 0.00605 0.00500 -0.01255 -0.00143 -0.04377 -0.01339 -0.07115 0.01500 0.06767 0.00568 -0.04348 0.00618 -0.00001 -0.04803 0.00010 0.04010 -0.02376 -0.00001 -0.06978 -0.04372 0.00003 0.01621 0.00001 0.00066 0.00000 0.00002 0.00545 0.00001 0.02294 0.00000 0.00001 -0.05424 0.00000 -0.05540 -0.00041 0.03269 -0.00153 1.32098 -0.00049 -0.36335 0.73234 -0.36372 0.29202 0.06563 -0.33040 -0.46627 -0.00109 -0.50063 0.14899 -0.00026 0.00016 0.48970 0.04079 -0.08093 -0.33078 0.13720 -0.00065 0.25963 -0.16923 -0.00153 0.30897 -0.00030 0.05945 0.57007 0.40818 -0.25123 -0.05045 0.00057 -0.02250 0.02678 -0.00864 -0.13423 0.01820 0.00008 -0.10861 -0.00009 0.01446 0.00011 -0.03685 0.00096 -0.27383 0.00075 -0.28038 -0.08877 0.56088 0.00198 -0.97484 -1.39979 0.37098 0.26738 0.49723 0.28615 -0.35761 -0.51935 0.85556 -0.42843 -0.21416 -0.58642 -0.47529 -0.03204 0.11456 0.23762 -0.14805 0.08031 -0.31851 0.00902 -0.00003 0.00000 -0.01065 -0.00001 0.00181 0.00718 -0.00432 -0.01256 -0.06292 -0.00719 0.00639 -0.03473 0.06042 -0.01852 0.06162 -0.03671 -0.02384 -0.01913 -0.01337 0.00199 -0.00153 -0.01295 -0.00141 0.00148 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 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 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1.22399 0.97511 1.00958 1.09385 0.93220 1.79895 1.78490 1.80312 0.22736 0.22857 0.22757 0.87719 0.69766 0.92518 0.86918 0.60734 0.96937 0.74385 1.22400 0.97491 1.00979 1.09462 0.92235 1.79790 1.78657 1.80273 0.22739 0.22851 0.22765 0.86506 0.71854 0.91945 0.83855 0.63927 0.96874 0.74386 1.22398 0.97513 1.00941 1.09925 0.91538 1.78039 1.80431 1.80227 0.22898 0.22666 0.22752 0.63999 0.94971 0.91538 0.52215 0.92370 0.95188 1.13233 0.85936 0.95518 0.89682 1.18073 0.97954 1.29056 0.37148 0.18569 0.50047 1.13236 0.85940 0.95134 0.89488 1.07187 1.09984 1.27308 0.30455 0.34417 0.52438 1.13256 0.85910 0.98068 0.85642 1.18508 1.17439 1.00689 0.31522 0.32651 0.36659 1.17428 0.81398 0.75042 0.44392 0.88742 0.90327 0.83955 -0.05890 -0.19638 0.25179 1.17441 0.81387 0.77189 0.30879 0.88313 0.84306 0.81112 -0.00592 -0.02713 0.17403 1.17437 0.81396 0.75455 0.55582 0.90762 0.96130 0.74650 -0.02424 0.18387 0.19935 1.17436 0.81397 0.73024 0.69464 0.88844 0.78401 0.89998 -0.00375 -0.01131 0.27619 1.17439 0.81398 0.73470 0.68009 0.90184 0.80120 0.86262 -0.01203 -0.10153 0.24927 1.17442 0.81393 0.73921 0.67387 0.78562 0.92769 0.84134 -0.04858 -0.06028 0.23093 1.17462 0.81391 0.80391 0.22883 0.91491 0.79244 0.73867 0.14173 0.09185 0.17399 0.50361 0.18109 0.47178 0.16455 0.47069 0.13794 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl O O O C C C C C C C H H H 0.005017 0.010120 0.060058 -0.352171 -0.455876 -0.203450 0.190640 0.252736 -0.273100 -0.246775 -0.104522 -0.078171 0.125146 0.315299 0.363678 0.391371 0.00000 3.91995563e-02 2.95258443e-02 -1.13616618e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0996 0.0750 -0.0029 0.1248 -97.8276 -88.6656 -94.9001 -10.7727 0.0063 0.3239 -4.0298 5.1321 -1.1023 -10.7727 0.0063 0.3239 -166.3689 -30.6802 -2.8481 -55.2323 40.9688 -0.5390 -53.0070 -1.5979 -0.9217 -1.3727 -2672.9071 -1644.9852 -98.4067 -189.7614 25.4587 -17.9498 -4.6883 31.0722 -5.6892 -752.4040 -489.2854 -321.9227 4.0660 9.5471 -1.6768 0 -1873.5404335 8.3E-9 2.439E-4 -2.996079,3.8156179,-0.8195389,-8.0092412,0.0047148,0.2408171 C01 [X(C7H3Cl3O3)] 0.0391996 0.0295258 -0.0011362 @ 0.000142295 -0.000275141 -0.000005652 -0.000031718 -0.000126894 -0.000000482 -0.000612998 0.000057414 0.000014547 0.000203922 0.000437955 -0.000003167 -0.000028294 -0.000317893 -0.000009760 0.000114043 0.000110540 -0.000008767 -0.000093374 0.000010372 -0.000003972 -0.000228018 -0.000720818 0.000000870 0.000090884 0.000166152 -0.000001019 -0.000173140 0.000646974 0.000007517 -0.000093798 0.000027171 0.000002081 0.000861136 -0.000246208 -0.000024155 -0.000250446 0.000187296 0.000033799 -0.000013091 -0.000056459 -0.000000652 -0.000015296 0.000066477 0.000000885 0.000127893 0.000033062 -0.000002074 238.43209999999993 AuxInfo=1/0/N:9,7,11,12,10,8,13,2,3,1,4,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:16ClClClOOO1C3C3C3C3C3C3C3HHH/rB:;;;;;;s4s7;s7;s1s8;s2s9;s3s10s11;s5s6s7;s9;s4;s5;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000188857 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H3Cl3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.43209999999993 0 1 AuxInfo=1/0/N:9,7,11,12,10,8,13,2,3,1,4,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:16ClClClOOO1C3C3C3C3C3C3C3HHH/rB:;;;;;;s4s7;s7;s1s8;s2s9;s3s10s11;s5s6s7;s9;s4;s5;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10694.inp" -scrdir="/scratch/" chk=000188857-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 000188857 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 16 16 16 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000854 0.000243 0.001811 0.000756 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.707339e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1061.4367417500 160 360 160 60 60 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.43209999999993 AuxInfo=1/0/N:9,7,11,12,10,8,13,2,3,1,4,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:16ClClClOOO1C3C3C3C3C3C3C3HHH/rB:;;;;;;s4s7;s7;s1s8;s2s9;s3s10s11;s5s6s7;s9;s4;s5;/rC:;;;;;;;;;;;;;;;; 0.000000 5.615486 0.000000 3.251326 3.264037 0.000000 3.007432 6.030644 5.232156 0.000000 6.482142 5.151266 6.744950 4.288222 0.000000 5.616161 6.468879 6.999937 2.758117 2.321090 0.000000 4.106633 4.110324 4.651349 2.430265 2.389381 2.465206 0.000000 2.773249 4.650654 4.128868 1.380094 3.733867 3.017626 1.427945 0.000000 4.613288 2.771851 4.102678 3.713919 2.688626 3.697028 1.418130 2.451978 0.000000 1.818890 4.106667 2.787182 2.449069 4.834731 4.434188 2.451754 1.424890 2.794912 0.000000 4.120341 1.807314 2.800538 4.223777 4.087209 4.913378 2.460283 2.843692 1.400807 2.427856 0.000000 2.813812 2.809020 1.795674 3.741415 4.998549 5.226465 2.855704 2.479001 2.441973 1.407609 1.415862 0.000000 5.316323 5.272147 6.140416 2.895902 1.414103 1.249220 1.489534 2.546564 2.511369 3.833511 3.810399 4.344751 0.000000 5.704637 2.895075 4.965452 4.587182 2.265247 3.938689 2.161504 3.433692 1.091509 3.886403 2.164971 3.432043 2.689761 0.000000 2.385065 6.455431 5.123442 0.997035 5.267349 3.721755 3.266116 1.964030 4.415716 2.490445 4.667998 3.893250 3.885628 5.375712 0.000000 7.260824 6.116289 7.717930 4.813337 0.994345 2.372927 3.245364 4.487875 3.680774 5.692753 5.080387 5.957123 1.965639 3.221472 5.810124 0.000000 C7H3Cl3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.43209999999993 AuxInfo=1/0/N:9,7,11,12,10,8,13,2,3,1,4,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:16ClClClOOO1C3C3C3C3C3C3C3HHH/rB:;;;;;;s4s7;s7;s1s8;s2s9;s3s10s11;s5s6s7;s9;s4;s5;/rC:;;;;;;;;;;;;;;;; 0.6551947 0.4348459 0.2613744 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= 4656 NPrTT= 22857 LenC2= 4024 LenP2D= 13151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.99D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 152 152 152 152 152 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1873.28635197233 -1872.57469947207 0.711652500258 -1873.29676142276 -0.722061950685 -1873.48975678951 -0.192995366759 -1873.50724147181 -0.017484682300 -1873.53503751119 -0.027796039376 -1873.53972716417 -0.004689652976 -1873.54021375745 -0.000486593283 -1873.54025567249 -0.000041915037 -1873.54026317476 -0.000007502271 -1873.54026572037 -0.000002545617 -1873.54026686181 -0.000001141436 -1873.54043696663 -0.000170104822 -1873.54043708733 -0.000000120693 -1873.54043675158 0.000000335742 -1873.54043724606 -0.000000494477 -1873.54043727839 -0.000000032333 -1873.54043727935 -0.000000000957 -1873.54043727945 -0.000000000100 -1873.54043727947 -0.000000000017 -1873.54043727948 -0.000000000015 -1873.54043728 21 1.867510209203e+03 -6.557068344165e+03 1.754580955933e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137758. IVT= 97558 IEndB= 97558 NGot= 939524096 MDV= 856472899 LenX= 856472899 LenY= 856446858 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= 12880 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85045367. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.18D-14 1.96D-09 XBig12= 4.00D+02 1.16D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.18D-14 1.96D-09 XBig12= 1.10D+02 2.73D+00. 48 vectors produced by pass 2 Test12= 1.18D-14 1.96D-09 XBig12= 9.35D-01 1.68D-01. 48 vectors produced by pass 3 Test12= 1.18D-14 1.96D-09 XBig12= 2.06D-03 4.65D-03. 46 vectors produced by pass 4 Test12= 1.18D-14 1.96D-09 XBig12= 1.48D-06 1.39D-04. 16 vectors produced by pass 5 Test12= 1.18D-14 1.96D-09 XBig12= 3.38D-10 2.13D-06. 2 vectors produced by pass 6 Test12= 1.18D-14 1.96D-09 XBig12= 1.02D-13 5.49D-08. 1 vectors produced by pass 7 Test12= 1.18D-14 1.96D-09 XBig12= 3.36D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 257 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.970 -2.252 145.525 -0.003 0.000 41.833 328.993 -23.968 307.450 -0.007 -0.005 59.021 (Enter /mnt/data/applications/G09/g09/l716.exe) PT578.800S 2017-10-25T01:46:27.000+02:00 -100.75375 -100.74060 -100.72877 -18.82941 -18.81949 -18.77698 -10.05397 -10.02651 -10.01767 -10.01115 -10.00147 -9.96655 -9.95468 -9.23245 -9.21938 -9.20762 -7.05838 -7.04587 -7.04454 -7.04388 -7.03398 -7.03137 -7.03029 -7.01941 -7.01891 -1.02695 -1.01716 -0.94589 -0.87233 -0.82791 -0.80703 -0.79011 -0.72164 -0.70035 -0.63018 -0.60225 -0.56060 -0.54162 -0.48802 -0.48366 -0.44634 -0.43548 -0.43053 -0.42236 -0.40075 -0.39883 -0.38262 -0.36885 -0.35272 -0.34657 -0.34024 -0.32479 -0.31704 -0.30417 -0.29312 -0.28566 -0.28341 -0.25686 -0.24099 -0.23188 -0.11390 -0.09322 -0.07347 -0.02795 -0.02608 -0.00620 0.02820 0.03191 0.07543 0.10929 0.13489 0.15013 0.16910 0.17952 0.20127 0.21338 0.22846 0.23786 0.26491 0.26958 0.30637 0.31456 0.31672 0.33766 0.34004 0.34875 0.35314 0.37013 0.37332 0.37416 0.39150 0.41776 0.42614 0.43617 0.47035 0.49663 0.49788 0.50330 0.50703 0.53667 0.58615 0.60296 0.61028 0.61427 0.62450 0.64328 0.65426 0.66908 0.68937 0.69933 0.70410 0.72806 0.73934 0.74891 0.76847 0.78719 0.79877 0.83174 0.86182 0.86341 0.91621 0.93716 0.95726 0.97881 1.02402 1.07586 1.08746 1.12027 1.13480 1.17097 1.21927 1.37814 1.57411 1.70571 1.70956 5.81440 5.81507 5.84565 5.84859 5.86967 5.87267 5.88481 5.89620 5.95949 8.67881 8.83435 8.91035 22.17578 22.45467 22.51510 22.54001 22.62797 22.64202 22.74148 41.44586 41.48844 41.53310 217.56903 217.74614 217.82642 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl O O O C C C C C C C H H H 0.005013 0.010122 0.060063 -0.352172 -0.455874 -0.203448 0.190623 0.252720 -0.273070 -0.246760 -0.104491 -0.078208 0.125141 0.315294 0.363679 0.391369 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 Cl O O O C C C C C C C 0.005013 0.010122 0.060063 0.011507 -0.064505 -0.203448 0.190623 0.252720 0.042225 -0.246760 -0.104491 -0.078208 0.125141 0.00000 3.95336038e-02 -2.91153906e-02 3.29854407e-04 1.67969849e+02 -2.25243533e+00 1.45524970e+02 -3.12701570e-03 4.73735424e-04 4.18327476e+01 -0.0017 -0.0016 -0.0008 0.1497 5.6245 5.8249 31.9281 64.6953 93.9470 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 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 31.9158 64.6840 93.9469 134.5230 158.2782 192.4184 200.8682 260.3974 297.5322 308.5957 336.2266 342.3811 364.1032 409.0248 480.9345 490.6229 524.3241 577.1039 586.0047 609.4458 647.9736 694.6321 721.6466 761.3112 790.0823 896.4240 920.7093 999.2191 1128.1352 1155.6351 1188.5234 1290.2487 1299.2634 1352.7291 1381.8733 1430.6420 1563.0416 1582.6144 1656.2460 3196.5231 3458.0169 3536.5886 12.9593 15.1768 14.4392 8.0098 11.4639 25.9223 31.6237 7.5397 15.2395 9.1893 8.5067 23.5536 8.8945 12.2975 1.1084 3.7395 8.1304 1.8260 4.8871 2.7422 6.9009 8.7401 10.7616 6.3085 7.3693 10.4877 1.4463 5.0542 2.9087 1.4165 2.9736 2.1493 2.3433 7.1190 8.1557 4.8023 8.3104 7.6026 9.2525 1.0925 1.0646 1.0643 0.0078 0.0374 0.0751 0.0854 0.1692 0.5655 0.7518 0.3012 0.7949 0.5156 0.5666 1.6268 0.6947 1.2122 0.1510 0.5303 1.3169 0.3583 0.9888 0.6001 1.7071 2.4847 3.3020 2.1543 2.7103 4.9654 0.7224 2.9732 2.1811 1.1146 2.4748 2.1082 2.3306 7.6752 9.1759 5.7911 11.9623 11.2193 14.9541 6.5767 7.5002 7.8434 1.2320 0.0070 0.0281 0.2779 0.4320 0.0968 0.0006 0.0051 0.2394 7.0476 1.9293 0.3463 5.4986 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