Gaussian 09 GINC-KIMIK2027 CBGUSER 000262102 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 159.5487 0 1 AuxInfo=1/0/N:11,10,9,8,5,4,3,7,6,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22ClOC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s3;;s2s3s5;s1s4;s5s7;s3;s4;s5;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20252.inp" -scrdir="/scratch/" chk=000262102.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 000262102 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 3 3 4 4 5 5 5 7 8 9 9 9 10 10 10 11 11 11 7 6 22 4 6 9 7 10 6 8 11 8 12 13 14 15 16 17 18 19 20 21 1.7282 1.3787 0.9995 1.4086 1.4107 1.4944 1.4047 1.4912 1.4133 1.3973 1.4902 1.3953 1.0908 1.1005 1.1005 1.1025 1.1022 1.1022 1.0955 1.1025 1.0988 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 6 3 3 7 6 6 8 2 2 3 1 1 4 5 5 7 3 3 3 13 13 14 4 4 4 16 16 17 5 5 5 19 19 20 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 22 6 9 9 7 10 10 8 11 11 3 5 5 4 8 8 7 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 111.0065 118.5692 121.7048 119.726 118.0646 122.8685 119.0669 117.6245 121.1521 121.2234 122.032 114.9865 122.9816 118.908 118.019 123.0731 119.6871 120.0923 120.2206 111.2125 111.2124 112.5251 107.691 106.9669 106.9671 110.9271 110.927 113.7898 106.5953 107.1217 107.1202 111.7964 111.4302 111.4295 107.1013 107.1021 107.7354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 6 6 9 9 4 4 9 9 4 4 4 6 6 6 3 3 10 10 3 3 3 7 7 7 8 8 11 11 6 6 11 11 6 6 6 8 8 8 1 1 4 4 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 6 6 4 4 4 4 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 11 11 8 8 8 8 3 5 7 10 7 10 2 5 2 5 13 14 15 13 14 15 1 8 1 8 16 17 18 16 17 18 2 3 2 3 7 12 7 12 19 20 21 19 20 21 5 12 5 12 -0.0025 179.9984 0.0001 -179.9998 180.0 0.0001 -179.9988 0.0003 0.0013 -179.9996 -60.0098 60.0101 -179.9998 119.9901 -119.99 0.0001 -179.9999 -0.0002 -0.0001 179.9997 120.8644 -120.8669 -0.0022 -59.1355 59.1332 179.9979 179.9987 -0.0005 -0.0017 179.9992 0.0004 -179.9997 -179.9993 0.0006 0.0015 119.8156 -119.813 -179.9988 -60.1848 60.1866 179.9997 -0.0002 -0.0001 -180.0 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 132 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 22 22 22 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= 4278 NPrTT= 21173 LenC2= 4054 LenP2D= 14013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.99D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00840 0.00883 0.00896 0.01503 0.01509 0.01593 0.01935 0.01957 0.01973 0.02005 0.02085 0.02100 0.02137 0.06933 0.07071 0.07190 0.07294 0.07340 0.07403 0.13493 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16075 0.16519 0.18039 0.24108 0.25000 0.25000 0.25000 0.25010 0.25134 0.28097 0.32722 0.33333 0.33377 0.33414 0.33441 0.33444 0.33627 0.33628 0.33700 0.33810 0.33874 0.34052 0.34737 0.36814 0.41134 0.41519 0.44374 0.45872 0.47385 0.47805 0.50077 0.52919 RFO step: Lambda=-1.69827667D-05 EMin= 8.40259923D-03 1 2 3 0.00108040 0.00000247 0.00000000 0.00000147 0.00000064 0.00000064 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 3.46755 2.66919 1.86558 2.69889 2.69735 2.88168 2.67238 2.87046 2.68442 2.66665 2.86859 2.65324 2.06954 2.08920 2.08917 2.09124 2.08996 2.09003 2.07941 2.07845 2.09075 2.09078 1.93418 2.08154 2.08791 2.11374 2.04872 2.13564 2.09883 2.05205 2.12321 2.10792 2.13715 2.00934 2.13669 2.08144 2.05312 2.14862 2.09875 2.08782 2.09662 1.94469 1.94436 1.98663 1.87921 1.85083 1.85132 1.93207 1.93233 1.96487 1.85592 1.88739 1.88715 1.93672 1.93571 1.93591 1.89052 1.89042 1.87245 -0.00249 3.13852 -0.00053 -3.14143 3.14090 -0.00001 3.14136 0.00040 -0.00006 -3.14102 -1.04896 1.05008 -3.14084 2.09246 -2.09169 0.00058 -3.14082 0.00045 0.00010 3.14137 2.11585 -2.11364 0.00105 -1.02504 1.02866 -3.13984 -3.14115 -0.00015 0.00070 -3.14148 0.00005 -3.14138 3.14139 -0.00004 0.00149 2.10364 -2.10066 -3.13984 -1.03769 1.04120 3.14107 -0.00069 -0.00021 3.14121 0.00043 0.00016 0.00079 0.00024 -0.00021 -0.00030 -0.00032 -0.00050 0.00027 0.00047 -0.00021 -0.00053 -0.00039 -0.00023 -0.00022 -0.00021 -0.00021 -0.00021 -0.00024 -0.00009 -0.00026 -0.00026 0.00050 -0.00015 0.00001 0.00013 -0.00025 -0.00004 0.00029 -0.00001 -0.00007 0.00008 -0.00015 -0.00001 0.00016 -0.00029 -0.00051 0.00080 -0.00055 0.00036 0.00019 -0.00006 -0.00006 0.00018 0.00002 -0.00004 -0.00004 0.00005 0.00005 0.00002 -0.00002 -0.00005 -0.00006 0.00022 0.00003 0.00003 -0.00014 -0.00015 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00171 0.00021 0.00007 -0.00058 -0.00005 -0.00015 -0.00059 -0.00034 -0.00049 -0.00012 -0.00011 -0.00053 -0.00009 -0.00009 -0.00008 -0.00009 -0.00012 -0.00012 0.00003 0.00001 -0.00013 -0.00012 -0.00066 -0.00014 -0.00095 0.00109 -0.00052 -0.00027 0.00079 0.00002 -0.00019 0.00016 0.00052 -0.00084 0.00032 -0.00055 -0.00058 0.00113 -0.00081 0.00031 0.00051 -0.00034 -0.00033 0.00030 0.00012 0.00013 0.00015 -0.00038 -0.00038 -0.00056 0.00038 0.00052 0.00052 -0.00034 -0.00030 -0.00030 0.00041 0.00041 0.00017 -0.00012 -0.00019 -0.00003 0.00003 -0.00009 -0.00004 -0.00008 -0.00001 -0.00001 0.00006 0.00024 -0.00008 0.00010 0.00017 -0.00014 0.00003 0.00007 0.00004 0.00002 -0.00001 0.00004 0.00003 0.00003 0.00009 0.00008 0.00008 0.00010 0.00004 0.00007 0.00000 -0.00002 -0.00004 0.00001 -0.00001 0.00011 0.00020 0.00002 0.00007 0.00016 -0.00002 -0.00005 -0.00003 -0.00002 0.00000 0.00245 0.00073 0.00168 0.00114 -0.00063 -0.00068 -0.00063 -0.00116 0.00100 0.00136 -0.00031 -0.00104 -0.00116 -0.00064 -0.00063 -0.00052 -0.00062 -0.00061 -0.00080 -0.00034 -0.00072 -0.00071 0.00338 -0.00050 0.00082 -0.00032 -0.00137 0.00039 0.00098 0.00012 -0.00020 0.00008 -0.00147 0.00062 0.00086 -0.00120 -0.00207 0.00326 -0.00237 0.00175 0.00063 -0.00030 -0.00027 0.00096 -0.00001 -0.00018 -0.00022 0.00040 0.00037 0.00025 -0.00009 -0.00048 -0.00052 0.00140 0.00022 0.00023 -0.00096 -0.00106 0.00007 -0.00106 -0.00044 0.00017 -0.00028 0.00038 -0.00006 0.00043 -0.00023 0.00022 -0.00045 0.00026 -0.00014 0.00004 0.00048 0.00007 0.00026 -0.00014 -0.00003 0.00030 0.00040 0.00058 0.00096 0.00074 0.00013 0.00050 0.00028 -0.00048 0.00014 -0.00044 0.00018 0.00000 0.00003 -0.00004 -0.00001 0.00078 0.00065 0.00102 0.00082 0.00069 0.00106 0.00005 0.00002 -0.00005 -0.00008 0.00416 0.00094 0.00176 0.00055 -0.00068 -0.00083 -0.00123 -0.00149 0.00051 0.00124 -0.00042 -0.00157 -0.00125 -0.00073 -0.00072 -0.00060 -0.00074 -0.00073 -0.00077 -0.00033 -0.00084 -0.00084 0.00272 -0.00064 -0.00012 0.00077 -0.00188 0.00012 0.00176 0.00014 -0.00039 0.00024 -0.00095 -0.00022 0.00117 -0.00175 -0.00265 0.00440 -0.00319 0.00206 0.00113 -0.00064 -0.00060 0.00126 0.00010 -0.00005 -0.00007 0.00003 -0.00001 -0.00031 0.00029 0.00004 0.00000 0.00106 -0.00009 -0.00007 -0.00055 -0.00064 0.00024 -0.00119 -0.00063 0.00014 -0.00025 0.00029 -0.00010 0.00036 -0.00024 0.00021 -0.00039 0.00050 -0.00022 0.00014 0.00064 -0.00007 0.00029 -0.00007 0.00001 0.00032 0.00039 0.00062 0.00099 0.00076 0.00022 0.00058 0.00036 -0.00038 0.00018 -0.00037 0.00018 -0.00002 -0.00001 -0.00003 -0.00002 0.00089 0.00084 0.00104 0.00089 0.00085 0.00105 0.00000 -0.00001 -0.00007 -0.00008 3.47171 2.67014 1.86734 2.69944 2.69667 2.88085 2.67116 2.86896 2.68493 2.66789 2.86817 2.65167 2.06829 2.08847 2.08845 2.09063 2.08922 2.08931 2.07864 2.07811 2.08991 2.08995 1.93691 2.08090 2.08778 2.11451 2.04683 2.13576 2.10060 2.05219 2.12283 2.10816 2.13620 2.00912 2.13786 2.07969 2.05047 2.15302 2.09556 2.08987 2.09775 1.94404 1.94376 1.98789 1.87932 1.85078 1.85125 1.93210 1.93232 1.96456 1.85621 1.88743 1.88715 1.93778 1.93562 1.93584 1.88998 1.88977 1.87268 -0.00367 3.13789 -0.00038 3.14150 3.14119 -0.00011 -3.14147 0.00015 0.00014 -3.14141 -1.04847 1.04986 -3.14069 2.09310 -2.09176 0.00087 -3.14089 0.00046 0.00041 -3.14142 2.11647 -2.11265 0.00181 -1.02482 1.02925 -3.13948 -3.14153 0.00003 0.00032 -3.14130 0.00003 -3.14139 3.14136 -0.00006 0.00238 2.10448 -2.09962 -3.13894 -1.03684 1.04224 3.14107 -0.00070 -0.00028 3.14113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000797 0.000213 0.004494 0.001080 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.018263e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 3 3 4 4 5 5 5 7 8 9 9 9 10 10 10 11 11 11 7 6 22 4 6 9 7 10 6 8 11 8 12 13 14 15 16 17 18 19 20 21 1.8349 1.4125 0.9872 1.4282 1.4274 1.5249 1.4142 1.519 1.4205 1.4111 1.518 1.404 1.0952 1.1056 1.1055 1.1066 1.106 1.106 1.1004 1.0999 1.1064 1.1064 -DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0008|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003 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 6 4 4 6 3 3 7 6 6 8 2 2 3 1 1 4 5 5 7 3 3 3 13 13 14 4 4 4 16 16 17 5 5 5 19 19 20 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 22 6 9 9 7 10 10 8 11 11 3 5 5 4 8 8 7 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 110.8206 119.2636 119.6282 121.1082 117.3828 122.363 120.2542 117.5738 121.6512 120.775 122.4499 115.1269 122.4232 119.2576 117.6352 123.1071 120.2494 119.6232 120.1274 111.4223 111.4035 113.8255 107.6709 106.045 106.073 110.6997 110.7143 112.5787 106.3363 108.1395 108.126 110.9657 110.9079 110.9198 108.319 108.313 107.2832 -DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0008|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 22 22 6 6 9 9 4 4 9 9 4 4 4 6 6 6 3 3 10 10 3 3 3 7 7 7 8 8 11 11 6 6 11 11 6 6 6 8 8 8 1 1 4 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 6 6 4 4 4 4 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 11 11 8 8 8 3 5 7 10 7 10 2 5 2 5 13 14 15 13 14 15 1 8 1 8 16 17 18 16 17 18 2 3 2 3 7 12 7 12 19 20 21 19 20 21 5 12 5 -0.1425 179.8238 -0.0302 180.0093 179.9601 -0.0005 -180.0135 0.0227 -0.0036 -179.9675 -60.101 60.1651 -179.9566 119.8891 -119.8448 0.0335 -179.956 0.0258 0.0055 -180.0127 121.2291 -121.1024 0.0599 -58.7304 58.9381 -179.8996 -179.9747 -0.0084 0.0399 -179.9938 0.0028 -179.9876 179.9883 -0.0021 0.0855 120.5296 -120.3589 -179.8994 -59.4553 59.6562 179.9699 -0.0397 -0.0122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.5487 AuxInfo=1/0/N:11,10,9,8,5,4,3,7,6,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22ClOC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s3;;s2s3s5;s1s4;s5s7;s3;s4;s5;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.848472 0.000000 4.002523 2.440093 0.000000 2.703060 3.703439 1.408561 0.000000 3.988817 2.354677 2.481615 2.854161 0.000000 4.472093 1.378690 1.410712 2.423772 1.413347 0.000000 1.728173 4.121036 2.412210 1.404651 2.414715 2.744032 0.000000 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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 H 1S 2S 13 H 1S 2S 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 22 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|13 H 1S|2S|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|22 H 1S|2S 0.74380 1.22406 0.97424 1.00989 1.08467 0.92346 1.78816 1.79898 1.80212 0.22795 0.22721 0.22775 0.74374 0.88043 0.91154 0.63585 0.84767 0.96954 1.13226 0.85947 0.94544 0.89193 1.11121 1.04811 1.31092 0.35172 0.24348 0.52145 1.17426 0.81395 0.74520 0.37391 0.91334 0.89011 0.82509 -0.08627 -0.04753 0.24746 1.17432 0.81390 0.75191 0.35482 0.91200 0.90327 0.79519 -0.10265 -0.27902 0.18962 1.17432 0.81398 0.75498 0.36218 0.92133 0.89984 0.79287 -0.13716 -0.18223 0.22570 1.17438 0.81380 0.76774 0.35335 0.79616 0.93054 0.83266 0.08739 0.13398 0.20697 1.17431 0.81384 0.74110 0.68273 0.81903 0.92367 0.87107 0.02244 0.06077 0.26512 1.17432 0.81399 0.74777 0.52574 0.91072 0.94145 0.78948 0.02048 0.21199 0.23084 1.17415 0.81427 0.72166 0.72961 0.91414 0.89390 0.93784 0.22722 0.15173 0.24227 1.17414 0.81429 0.72051 0.72711 0.89765 0.92545 0.93152 0.17473 0.23624 0.24322 1.17414 0.81432 0.72180 0.72398 0.90378 0.92611 0.92600 0.19397 0.22696 0.21839 0.51479 0.22692 0.50912 0.23751 0.50912 0.23751 0.52146 0.30078 0.50759 0.24033 0.50759 0.24034 0.51697 0.24563 0.50655 0.22200 0.51068 0.26176 0.51068 0.26177 0.48031 0.18594 -0.5939 -2.7227 0.2299 2.7962 -75.6471 -62.7157 -74.5955 -2.2311 0.2166 -0.7809 -4.6610 8.2704 -3.6094 -2.2311 0.2166 -0.7809 -49.8647 -33.8970 6.4617 -34.2291 -20.5408 3.1470 -16.3089 -8.4430 3.4246 1.8906 -1663.1342 -1072.0420 -107.0259 -50.5164 36.6545 -34.4174 36.8816 36.6254 41.6165 -432.7788 -289.6925 -203.8783 11.4037 8.9020 -22.0978 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.5487 AuxInfo=1/0/N:11,10,9,8,5,4,3,7,6,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22ClOC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s3;;s2s3s5;s1s4;s5s7;s3;s4;s5;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.020617 0.000000 4.127886 2.489186 0.000000 2.811292 3.775861 1.428190 0.000000 4.109642 2.391026 2.495924 2.887543 0.000000 4.610859 1.412476 1.427375 2.463766 1.420536 0.000000 1.834948 4.187198 2.428464 1.414165 2.441064 2.776373 0.000000 2.779993 3.680600 2.839422 2.477942 1.411130 2.421776 1.404034 0.000000 5.362101 2.975287 1.524918 2.553125 3.890425 2.571364 3.832208 4.364317 0.000000 3.089815 5.070671 2.582539 1.518981 4.405810 3.876840 2.543961 3.856447 2.995447 0.000000 5.317626 2.816900 3.889745 4.405531 1.517993 2.566186 3.836355 2.547090 5.135581 5.923662 0.000000 2.885719 4.560305 3.934425 3.460690 2.172193 3.420753 2.171227 1.095154 5.459342 4.715188 2.751802 0.000000 5.555683 3.734214 2.186121 2.875521 4.540637 3.303751 4.199102 4.879711 1.105554 2.961562 5.815450 5.952992 0.000000 5.556550 3.733676 2.185874 2.875654 4.540449 3.303277 4.199437 4.879834 1.105540 2.962192 5.815069 5.953128 1.785073 0.000000 6.297691 2.549977 2.216614 3.500175 4.136676 2.717516 4.644328 4.912735 1.106635 4.096698 5.136511 5.991626 1.767255 1.767569 0.000000 2.962497 5.737585 3.312416 2.172109 4.894799 4.512614 2.850894 4.189141 3.762933 1.105959 6.384143 4.925171 3.464222 3.894079 4.841132 0.000000 2.965791 5.737175 3.311897 2.172324 4.895421 4.512435 2.852516 4.190503 3.761716 1.105999 6.384723 4.926864 3.892307 3.462993 4.840149 1.770447 0.000000 4.189531 5.110816 2.712643 2.191268 4.956398 4.132795 3.471373 4.666670 2.514105 1.100378 6.453787 5.616110 2.310663 2.312406 3.597324 1.786544 1.786424 0.000000 6.230855 2.325075 4.089165 4.909400 2.169975 2.663195 4.610793 3.457004 5.086069 6.411283 1.099866 3.816514 5.800211 5.799096 4.850250 6.942584 6.942319 6.780916 0.000000 5.486724 3.584312 4.534122 4.909376 2.174184 3.296431 4.190304 2.864777 5.813245 6.396624 1.106380 2.804331 6.590281 6.344252 5.851145 6.918832 6.687958 6.992509 1.788497 0.000000 5.488326 3.582171 4.533627 4.909856 2.174344 3.295600 4.191508 2.866291 5.812051 6.397062 1.106394 2.806884 6.343315 6.589186 5.849151 6.687829 6.920653 6.992129 1.788441 1.782001 0.000000 6.484163 0.987223 2.544899 3.960410 3.237242 1.990221 4.663441 4.405697 2.477178 5.047615 3.802309 5.367379 3.214286 3.215087 1.761778 5.756456 5.756456 4.873890 3.277717 4.546617 4.543391 0.000000 1.3174279 0.7432323 0.4794804 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 21173 LenC2= 4045 LenP2D= 13909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.39D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -883.932803918983 -884.008172246698 -0.075368327715 -884.178061770784 -0.169889524086 -884.174227953870 0.003833816914 -884.186921715797 -0.012693761927 -884.188260708805 -0.001338993007 -884.188279202237 -0.000018493432 -884.188285798533 -0.000006596296 -884.188299673358 -0.000013874825 -884.188299847133 -0.000000173776 -884.188299843706 0.000000003427 -884.188299975074 -0.000000131367 -884.188299982773 -0.000000007699 -884.188299982964 -0.000000000191 -884.188299982996 -0.000000000033 -884.188299983002 -0.000000000005 -884.188299983 16 8.813445816711e+02 -3.459559837154e+03 1.004756984787e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.33651871e-01 -1.07120513e+00 9.04555326e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.042569214 0.024144443 -0.003555919 -0.022461344 -0.019361260 0.002407981 -0.002612202 0.006041736 -0.000326291 -0.000930080 0.001578980 -0.000053027 0.002096327 -0.004604478 0.000217586 0.006410834 0.009762269 -0.000962152 -0.026599799 -0.012306621 0.001994288 -0.000392939 0.002884353 -0.000208016 0.003612847 -0.009348221 0.000596426 0.010830911 -0.008777322 0.000221336 -0.015696900 0.002460208 0.000449892 0.000153191 0.002615147 -0.000189338 0.000169128 -0.003121804 -0.001999328 0.000375544 -0.002755657 0.002409713 0.000427468 -0.005450549 0.000329793 0.002334262 0.000836691 -0.001536727 0.002459675 0.001009823 0.001214268 -0.002462008 -0.003671255 0.000390370 0.001720059 -0.000138032 -0.000056714 0.000484856 0.004159589 0.002848506 0.000203021 0.003668187 -0.003474256 -0.002692066 0.010373774 -0.000718392 0.042569214 0.008869889 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -884.197091996429 -884.197186543004 -0.000094546575 -884.197173440721 0.000013102283 -884.197197091977 -0.000023651256 -884.197197716529 -0.000000624552 -884.197183693811 0.000014022718 -884.197183909442 -0.000000215631 -884.197183801929 0.000000107513 -884.197183946171 -0.000000144242 -884.197183947466 -0.000000001295 -884.197183947658 -0.000000000192 -884.197183947687 -0.000000000030 -884.197183947679 0.000000000008 -884.197183948 13 8.807246231039e+02 -3.433471817891e+03 9.920825345089e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 -100.693896 -18.792469 -9.966365 -9.952515 -9.926012 -9.925498 -9.916844 -9.915435 -9.908262 -9.895509 -9.885287 -9.172966 -6.998491 -6.985125 -6.984799 -0.970727 -0.804376 -0.756403 -0.727359 -0.680671 -0.653631 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22.284465 22.554661 22.580351 22.615684 22.625004 22.645561 22.685147 22.701483 22.811874 41.520036 217.743041 137.016885 29.116779 15.955863 15.955215 15.955727 15.955315 15.955288 15.955998 15.953741 15.955728 15.955986 21.398055 20.479358 20.497284 20.497230 2.565965 1.828067 2.344242 1.486492 1.861839 1.482711 1.619137 1.543592 1.733545 1.640530 1.461703 1.288370 1.773017 0.924963 1.356965 1.265458 0.975144 0.984808 1.366896 1.317080 1.648333 1.399534 1.414264 1.535450 1.592728 1.948266 2.377179 1.992256 1.235594 1.793731 1.423897 1.727023 2.653952 1.551801 1.610160 1.180701 1.541284 1.124930 0.911072 1.362720 1.287585 1.058830 1.004452 1.022078 1.453849 0.962347 1.315784 1.147983 1.236292 1.575816 1.427940 1.230060 1.246331 1.314124 1.457740 1.421570 1.596977 1.330362 2.256583 1.533325 1.858935 1.395267 2.153319 2.198599 1.982580 1.502540 2.376260 2.582700 2.128152 2.332362 1.540613 2.032446 1.499789 1.742368 2.373283 2.741574 1.684484 2.950888 2.937283 2.609206 2.825031 3.204133 2.579716 2.588084 2.537359 2.345394 2.643973 2.820424 3.076894 3.117491 3.093679 2.925029 2.960428 2.767360 2.905429 2.506110 2.832187 2.538914 2.990968 2.574595 2.892425 3.059985 2.878359 2.895930 2.829461 2.893949 2.681436 2.658193 3.137275 5.063464 16.519799 16.580249 16.513040 34.870368 57.410317 57.411576 57.412551 57.396650 57.397392 57.391116 57.393521 57.392619 57.386671 105.845947 561.947236 8.807246231039D+02 PT426.400S Wed Mar 7 22:40:40 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O C C C C C C C C C H H H H H H H H H H H -0.021057 -0.416002 0.150470 0.486643 0.374196 -0.096955 -0.374071 -0.366767 -0.806804 -0.844859 -0.829436 0.258289 0.253369 0.253368 0.177766 0.252079 0.252070 0.237401 0.271448 0.227555 0.227547 0.333749 0.00000 -9.92550 -9.91684 -9.91544 -9.90826 -9.89551 -9.88529 -9.17297 -6.99849 -6.98513 -6.98480 -0.97073 -0.80438 -0.75640 -0.72736 -0.68067 -0.65363 -0.63766 -0.59388 -0.54647 -0.51759 -0.49090 -0.44769 -0.41205 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-0.79549 0.00104 -0.29723 -0.20855 -0.00049 0.33907 -0.00156 0.54450 0.00187 -0.67602 -0.84604 0.18771 0.00030 -0.00629 -0.13181 -0.10068 -0.00154 -0.08675 -0.02058 -0.35406 -0.33891 -0.00179 -0.21237 0.00021 -0.39942 0.02917 -0.13584 0.00085 -0.33328 0.08811 0.15981 -0.25933 0.00040 0.40979 -0.00140 -0.27585 0.08086 -0.81774 -0.62426 -1.18884 0.79185 0.64490 -0.00461 -1.10299 -0.86869 0.80071 -0.01031 -0.50976 0.00647 0.16308 0.00024 -0.34363 0.28779 1.01650 -0.87975 -0.50592 -0.42808 -0.30147 -0.25714 -0.05738 0.33625 -0.00003 -0.00990 -0.00595 -0.01984 0.01585 -0.00524 0.04595 -0.02021 -0.01705 -0.01045 0.06006 0.02804 0.03218 -0.01652 -0.00415 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 13 H 1S 2S 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 22 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|13 H 1S|2S|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|22 H 1S|2S 0.74383 1.22403 0.97455 1.01030 1.08579 0.92887 1.78725 1.79816 1.80226 0.22857 0.22766 0.22803 0.72510 0.86504 0.90971 0.67873 0.87014 0.98652 1.13230 0.85945 0.94710 0.89784 1.09462 1.04810 1.31408 0.36278 0.24151 0.52823 1.17433 0.81399 0.74359 0.41199 0.89961 0.87889 0.81801 -0.10506 -0.04310 0.25100 1.17437 0.81394 0.75140 0.39888 0.90195 0.89492 0.78707 -0.10342 -0.26843 0.19744 1.17436 0.81400 0.75382 0.39263 0.91041 0.89320 0.78752 -0.12538 -0.17360 0.22848 1.17444 0.81383 0.76560 0.38856 0.78220 0.92100 0.82747 0.07933 0.12638 0.21243 1.17445 0.81385 0.73845 0.72080 0.78093 0.90286 0.85931 0.02703 0.02655 0.26121 1.17435 0.81401 0.74882 0.53642 0.90149 0.94188 0.78543 0.00660 0.20918 0.23431 1.17419 0.81429 0.72034 0.74261 0.91583 0.87810 0.93326 0.24432 0.15431 0.23736 1.17417 0.81430 0.72055 0.73460 0.88668 0.91884 0.93096 0.17526 0.22868 0.24393 1.17417 0.81433 0.72155 0.73282 0.89547 0.91889 0.92253 0.19274 0.22256 0.21648 0.51193 0.23028 0.50733 0.24137 0.50732 0.24129 0.51690 0.29459 0.50594 0.24254 0.50593 0.24255 0.51480 0.24905 0.50723 0.22188 0.50765 0.26606 0.50764 0.26601 0.48574 0.17530 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O C C C C C C C C C H H H H H H H H H H H -0.074546 -0.426006 0.156737 0.451879 0.344566 -0.091236 -0.305458 -0.352476 -0.814619 -0.827973 -0.811551 0.257794 0.251304 0.251388 0.188510 0.251523 0.251524 0.236149 0.270895 0.226291 0.226348 0.338957 0.00000 -3.30461096e-01 -1.12403859e+00 9.69020565e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8399 -2.8570 0.2463 2.9881 -76.3763 -62.4551 -75.0593 -3.0159 0.3050 -0.7917 -5.0794 8.8418 -3.7624 -3.0159 0.3050 -0.7917 -53.1168 -38.2166 6.8282 -36.8845 -23.3228 3.4186 -17.0248 -9.5557 3.6790 2.0896 -1733.0940 -1108.2861 -108.6271 -61.8823 39.1222 -43.4473 38.3864 38.9976 43.8709 -450.3153 -302.0046 -211.9046 12.1193 9.6128 -25.3576 0 -884.1971839 7.845E-9 4.186E-4 -3.7764109,6.5736639,-2.7972531,-2.2422609,0.2267779,-0.5886185 C01 [X(C9H11Cl1O1)] -0.3304611 -1.1240386 0.0969021 @ 0.000346980 0.000258502 -0.000034470 0.000182907 0.000522099 -0.000012388 -0.000479465 -0.000445264 0.000069172 0.001311343 0.000215869 -0.000089917 -0.000434998 0.000002710 0.000021790 0.000380520 0.000068525 -0.000063486 -0.001829250 -0.000909993 0.000142925 0.001100720 0.001217311 -0.000123072 -0.000084530 0.000111183 -0.000001996 -0.000345573 0.000154211 0.000005664 0.000290755 -0.000019875 -0.000003695 0.000053864 -0.000396562 0.000027955 -0.000083033 0.000122369 0.000172383 -0.000101084 0.000091430 -0.000177364 0.000230698 -0.000027420 -0.000006978 -0.000094485 -0.000085827 0.000179583 -0.000112147 -0.000116788 -0.000146634 0.000073091 0.000229467 -0.000021071 -0.000034475 0.000195455 -0.000013282 -0.000071896 -0.000199997 -0.000175621 -0.000069081 -0.000182745 0.000198666 -0.000230859 -0.000804658 0.000051838 159.5487 AuxInfo=1/0/N:11,10,9,8,5,4,3,7,6,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22ClOC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s3;;s2s3s5;s1s4;s5s7;s3;s4;s5;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000262102 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H11ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 159.5487 0 1 AuxInfo=1/0/N:11,10,9,8,5,4,3,7,6,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22ClOC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s3;;s2s3s5;s1s4;s5s7;s3;s4;s5;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20620.inp" -scrdir="/scratch/" chk=000262102-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 000262102 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001872 0.000438 0.006757 0.002248 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.261799e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 676.4675075608 140 320 140 45 45 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.5487 AuxInfo=1/0/N:11,10,9,8,5,4,3,7,6,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22ClOC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s3;;s2s3s5;s1s4;s5s7;s3;s4;s5;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.020616 0.000000 4.127886 2.489186 0.000000 2.811292 3.775861 1.428190 0.000000 4.109642 2.391026 2.495924 2.887543 0.000000 4.610858 1.412476 1.427375 2.463766 1.420537 0.000000 1.834947 4.187198 2.428464 1.414164 2.441065 2.776373 0.000000 2.779992 3.680600 2.839422 2.477942 1.411131 2.421776 1.404034 0.000000 5.362100 2.975287 1.524917 2.553125 3.890425 2.571363 3.832207 4.364317 0.000000 3.089814 5.070670 2.582538 1.518981 4.405810 3.876840 2.543960 3.856447 2.995447 0.000000 5.317626 2.816899 3.889745 4.405531 1.517992 2.566186 3.836355 2.547090 5.135580 5.923661 0.000000 2.885719 4.560305 3.934425 3.460691 2.172193 3.420753 2.171227 1.095154 5.459342 4.715188 2.751802 0.000000 5.555683 3.734214 2.186121 2.875522 4.540638 3.303750 4.199103 4.879712 1.105555 2.961562 5.815449 5.952992 0.000000 5.556550 3.733676 2.185874 2.875655 4.540449 3.303277 4.199437 4.879834 1.105540 2.962193 5.815068 5.953128 1.785073 0.000000 6.297691 2.549977 2.216614 3.500175 4.136676 2.717516 4.644328 4.912736 1.106635 4.096698 5.136511 5.991626 1.767255 1.767569 0.000000 2.962497 5.737584 3.312415 2.172108 4.894799 4.512614 2.850893 4.189141 3.762932 1.105959 6.384142 4.925171 3.464222 3.894079 4.841132 0.000000 2.965791 5.737176 3.311897 2.172325 4.895422 4.512435 2.852517 4.190504 3.761716 1.105999 6.384723 4.926864 3.892308 3.462994 4.840149 1.770447 0.000000 4.189530 5.110816 2.712643 2.191267 4.956398 4.132794 3.471373 4.666669 2.514105 1.100378 6.453787 5.616110 2.310664 2.312407 3.597325 1.786543 1.786424 0.000000 6.230854 2.325076 4.089165 4.909400 2.169975 2.663196 4.610794 3.457005 5.086070 6.411283 1.099865 3.816514 5.800212 5.799096 4.850250 6.942584 6.942320 6.780916 0.000000 5.486724 3.584312 4.534123 4.909376 2.174183 3.296431 4.190305 2.864778 5.813245 6.396624 1.106380 2.804331 6.590281 6.344253 5.851145 6.918832 6.687959 6.992509 1.788497 0.000000 5.488326 3.582171 4.533628 4.909856 2.174344 3.295601 4.191509 2.866291 5.812051 6.397062 1.106394 2.806884 6.343316 6.589186 5.849152 6.687829 6.920654 6.992130 1.788441 1.782001 0.000000 6.484163 0.987223 2.544900 3.960410 3.237243 1.990221 4.663442 4.405698 2.477179 5.047615 3.802309 5.367380 3.214286 3.215087 1.761778 5.756456 5.756457 4.873891 3.277717 4.546617 4.543392 0.000000 C9H11ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.5487 AuxInfo=1/0/N:11,10,9,8,5,4,3,7,6,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22ClOC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s3;;s2s3s5;s1s4;s5s7;s3;s4;s5;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.3174280 0.7432325 0.4794804 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= 4278 NPrTT= 21173 LenC2= 4045 LenP2D= 13909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.39D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -883.960100987181 -884.025221564481 -0.065120577300 -884.186795215239 -0.161573650757 -884.184320134282 0.002475080957 -884.195509829097 -0.011189694815 -884.197294933272 -0.001785104175 -884.197325381026 -0.000030447754 -884.197334937462 -0.000009556436 -884.197198555247 0.000136382215 -884.197198655007 -0.000000099760 -884.197198670373 -0.000000015366 -884.197198835023 -0.000000164650 -884.197198843328 -0.000000008305 -884.197198843526 -0.000000000198 -884.197198843551 -0.000000000025 -884.197198843579 -0.000000000028 -884.197198844 16 8.807245474686e+02 -3.433471772807e+03 9.920825189342e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121525. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.20D-15 1.45D-09 XBig12= 2.73D+02 9.51D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.20D-15 1.45D-09 XBig12= 6.62D+01 1.46D+00. 66 vectors produced by pass 2 Test12= 6.20D-15 1.45D-09 XBig12= 2.58D-01 7.11D-02. 66 vectors produced by pass 3 Test12= 6.20D-15 1.45D-09 XBig12= 1.21D-04 2.15D-03. 40 vectors produced by pass 4 Test12= 6.20D-15 1.45D-09 XBig12= 8.44D-09 1.32D-05. 7 vectors produced by pass 5 Test12= 6.20D-15 1.45D-09 XBig12= 1.13D-12 1.61D-07. 2 vectors produced by pass 6 Test12= 6.20D-15 1.45D-09 XBig12= 1.51D-15 3.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 313 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.179 -1.268 128.521 -0.009 0.002 58.025 272.843 4.205 229.590 -0.017 0.014 90.127 (Enter /mnt/data/applications/G09/g09/l716.exe) PT729.300S Wed Mar 7 22:43:49 2018 -100.69389 -18.79247 -9.96637 -9.95252 -9.92602 -9.92550 -9.91685 -9.91544 -9.90827 -9.89551 -9.88529 -9.17296 -6.99848 -6.98512 -6.98479 -0.97073 -0.80438 -0.75640 -0.72736 -0.68067 -0.65363 -0.63766 -0.59388 -0.54648 -0.51759 -0.49090 -0.44769 -0.41205 -0.40042 -0.38511 -0.37436 -0.37156 -0.36806 -0.36160 -0.35832 -0.33541 -0.33207 -0.33047 -0.31036 -0.30973 -0.29837 -0.26025 -0.25806 -0.21410 -0.18891 -0.04001 -0.02510 -0.00831 0.02203 0.08582 0.09288 0.09706 0.11184 0.12182 0.12876 0.13754 0.15146 0.15527 0.16500 0.17425 0.18600 0.18631 0.20357 0.20876 0.22159 0.23009 0.24779 0.25403 0.25895 0.27870 0.28202 0.28590 0.30987 0.31625 0.33503 0.35368 0.37006 0.37574 0.38034 0.38361 0.40826 0.40861 0.41635 0.42309 0.43038 0.45709 0.46546 0.47600 0.48381 0.53301 0.55023 0.55726 0.58688 0.62139 0.64639 0.68466 0.69947 0.71909 0.73416 0.74287 0.79119 0.81392 0.87636 0.88289 0.90979 0.92877 0.93943 0.96503 0.99335 1.00447 1.02119 1.07248 1.07608 1.10830 1.11989 1.12781 1.12862 1.15880 1.18183 1.22992 1.26047 1.31062 1.34486 1.35630 1.71924 5.88772 5.92360 5.94305 8.83916 22.28446 22.55465 22.58035 22.61568 22.62501 22.64556 22.68514 22.70148 22.81187 41.52004 217.74305 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O C C C C C C C C C H H H H H H H H H H H -0.074536 -0.425975 0.156432 0.452049 0.344599 -0.091218 -0.305397 -0.352584 -0.814580 -0.828016 -0.811517 0.257827 0.251322 0.251398 0.188521 0.251523 0.251527 0.236145 0.270895 0.226286 0.226352 0.338951 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O C C C C C C C C C -0.074536 -0.087025 0.156432 0.452049 0.344599 -0.091218 -0.305397 -0.094758 -0.123340 -0.088822 -0.087985 0.00000 6.01588646e-01 1.00993765e+00 -1.68014873e-03 1.43179143e+02 -1.26793436e+00 1.28521208e+02 -9.39277762e-03 2.20277924e-03 5.80252680e+01 -77.4526 -41.3195 -0.0029 -0.0025 -0.0019 7.4137 10.2264 10.9707 86.8966 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -77.3846 -40.6925 86.6880 98.3506 150.0786 165.2491 215.4995 255.8201 285.3427 308.6005 332.6045 359.8385 363.0877 382.2211 459.3920 511.8909 514.3885 555.0507 601.5342 669.1882 734.7454 754.5761 878.2568 885.6666 962.1621 1010.0923 1014.7756 1019.4781 1042.8081 1048.2589 1074.9631 1153.3287 1218.8649 1222.7455 1298.5856 1366.7107 1388.8155 1397.3996 1401.5425 1414.7429 1457.2928 1459.1037 1468.3391 1476.1021 1481.8805 1483.6530 1498.9965 1581.3010 1617.3150 2973.2951 2980.8274 2985.8236 3048.2399 3053.7819 3056.8443 3062.8745 3112.0087 3120.0917 3148.6489 3597.5809 1.0193 1.0819 1.6077 3.0598 2.1710 2.2065 6.5126 1.5377 2.9678 1.9364 3.8487 6.1217 6.1567 3.4874 5.0005 5.0066 3.3091 3.1031 4.9893 5.7480 4.4997 4.1537 1.3290 3.1108 2.6163 1.4967 1.4192 1.4097 1.5320 1.5182 2.2617 1.6953 3.9300 1.7895 3.5157 5.6713 1.6463 1.6374 1.2573 1.4867 1.0438 1.6697 1.3868 1.4404 1.0437 1.0464 1.1183 6.2041 6.7296 1.0376 1.0392 1.0390 1.0956 1.0977 1.0970 1.0992 1.0965 1.0963 1.0926 1.0649 0.0036 0.0011 0.0071 0.0174 0.0288 0.0355 0.1782 0.0593 0.1424 0.1087 0.2509 0.4670 0.4782 0.3002 0.6218 0.7729 0.5159 0.5633 1.0637 1.5166 1.4312 1.3934 0.6040 1.4377 1.4270 0.8997 0.8610 0.8632 0.9815 0.9829 1.5398 1.3286 3.4399 1.5764 3.4930 6.2414 1.8708 1.8838 1.4551 1.7532 1.3061 2.0943 1.7616 1.8492 1.3503 1.3570 1.4806 9.1403 10.3712 5.4046 5.4404 5.4575 5.9979 6.0314 6.0398 6.0754 6.2567 6.2881 6.3820 8.1205 0.0548 0.5612 2.7310 1.6434 2.7292 0.5695 0.5122 73.2767 6.0233 52.9609 0.9845 0.0714 2.9865 3.9103 0.1085 6.5624 0.6743 15.1330 0.0001 21.3420 4.0208 15.4810 15.1472 15.9771 2.2054 42.9644 25.4484 8.4272 1.6560 4.6670 55.3935 158.3119 31.5023 13.5786 7.2503 7.5513 31.4197 26.5910 20.7600 17.0541 24.6758 7.2196 29.0581 8.0315 0.1182 15.5059 62.0411 0.9102 2.2405 39.4348 32.1277 19.4089 36.9377 21.2406 13.8412 13.5109 19.0294 4.5143 2.7559 23.6805 17 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.55 -0.37 -0.34 -0.30 0.37 0.34 -0.30 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.31 -0.06 -0.10 -0.31 0.06 -0.10 0.00 0.00 0.46 -0.25 -0.27 0.19 0.25 0.27 0.19 0.00 0.00 -0.45 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.15 0.00 0.00 0.03 0.00 0.00 0.15 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 -0.09 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 -0.10 -0.21 0.02 0.01 0.21 -0.02 0.01 0.00 0.00 -0.39 -0.30 -0.23 0.28 0.30 0.23 0.28 0.00 0.00 -0.37 0.00 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