Gaussian 09 GINC-KIMIK2073 CBGUSER 000030127 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 270.4820999999999 0 1 AuxInfo=1/0/N:13,14,10,9,12,8,15,16,11,1,2,3,4,7,6,5/E:(7,8)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:21ClClClNN2N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s4;s8;s8;s4s5s6;s1s9;s10;s12s13;s2s6s7;s3s5s7;s4;s9;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20036.inp" -scrdir="/scratch/" chk=000030127.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000030127 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 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 3 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 12 13 13 14 12 15 16 8 11 17 11 16 11 15 15 16 9 10 12 18 13 19 14 14 20 21 1.721 1.708 1.708 1.4104 1.4084 1.0157 1.3442 1.3428 1.3444 1.3428 1.3428 1.3428 1.3949 1.3949 1.3949 1.0857 1.3948 1.087 1.3949 1.3949 1.0861 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 11 11 15 4 4 9 8 8 12 8 8 13 4 4 5 1 1 9 10 10 14 12 12 13 2 2 6 3 3 5 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 17 17 16 15 16 9 10 10 12 18 18 13 19 19 5 6 6 9 14 14 14 20 20 13 21 21 6 7 7 5 7 7 132.6214 114.3375 112.5841 113.499 113.4937 113.372 120.0414 119.9585 120.0 120.0025 121.6359 118.3078 119.9947 120.7257 119.2796 116.8147 116.8072 126.3782 120.0125 119.9893 119.9982 120.0053 119.9965 119.9982 119.9993 120.8122 119.1885 116.6914 116.6787 126.6299 116.6956 116.6771 126.6272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 17 17 8 8 17 17 16 16 11 11 15 15 11 11 16 16 15 15 4 4 10 10 4 4 9 9 8 8 18 18 8 8 19 19 1 1 9 9 10 10 20 20 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 8 8 8 8 11 11 11 11 11 11 16 16 11 11 15 15 15 15 16 16 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 9 10 9 10 5 6 5 6 4 6 3 7 4 5 2 7 2 6 3 5 12 18 12 18 13 19 13 19 1 14 1 14 14 20 14 20 13 21 13 21 12 21 12 21 -30.0043 149.9544 158.4885 -21.5529 0.0453 -179.9562 171.6654 -8.3361 179.9906 -0.0077 -179.993 0.0167 -179.9967 0.0017 179.9816 -0.0033 -179.9742 0.0107 179.9917 -0.0181 179.952 -2.7599 -0.0067 177.2814 -179.9609 -0.0279 -0.0022 179.9308 -179.993 0.0156 2.6294 -177.362 0.0022 179.9812 -179.9317 0.0473 179.993 0.0068 -0.0156 179.9982 0.0067 179.9931 -179.9723 0.0141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 34801 LenC2= 5912 LenP2D= 19052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.77D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00491 0.01518 0.01658 0.01980 0.02116 0.02150 0.02156 0.02156 0.02157 0.02157 0.02163 0.02179 0.02375 0.02430 0.02448 0.02452 0.03964 0.06501 0.14893 0.15763 0.15998 0.16000 0.16013 0.17043 0.21857 0.22662 0.23485 0.24343 0.24957 0.24989 0.25000 0.25004 0.25162 0.25210 0.28843 0.33901 0.34842 0.34959 0.35166 0.35247 0.35286 0.37639 0.42316 0.42414 0.42976 0.45063 0.45631 0.46443 0.46490 0.47955 0.50862 0.51752 0.53666 0.54663 0.56549 0.58185 0.59626 RFO step: Lambda=-6.53937335D-07. 1 2 3 0.00150276 0.00000289 0.00000000 0.00000305 0.00000288 0.00000288 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 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 3.44266 3.40085 3.40046 2.68913 2.58516 1.93711 2.60093 2.54598 2.62536 2.53044 2.57744 2.56126 2.68213 2.68674 2.65619 2.06052 2.66039 2.07246 2.66059 2.67243 2.06832 2.06525 2.29382 2.03041 1.95895 1.99383 1.99770 1.96675 2.15236 2.03250 2.09833 2.05765 2.10103 2.12451 2.09439 2.09604 2.09276 2.12566 1.99702 2.16050 2.06112 2.07103 2.15103 2.10807 2.08940 2.08572 2.05690 2.10951 2.11678 2.03924 2.02340 2.22054 2.02766 2.02849 2.22704 0.00564 -3.13752 -3.13353 0.00650 0.00253 -3.13529 -3.14142 0.00395 -3.13946 -0.00200 -3.14117 0.00139 3.13899 0.00126 -3.14147 0.00029 3.14091 -0.00086 -3.14069 -0.00007 3.13948 -0.00264 -0.00049 3.14057 -3.13971 0.00205 0.00037 -3.14106 3.14105 0.00021 -0.00001 -3.14085 0.00005 -3.14151 3.14148 -0.00007 -3.14064 0.00065 0.00020 3.14149 -0.00033 3.14157 3.14123 -0.00006 0.00000 -0.00003 -0.00002 0.00005 -0.00001 0.00000 0.00018 0.00003 0.00004 0.00009 -0.00006 0.00005 0.00001 0.00007 0.00003 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00012 -0.00005 -0.00007 -0.00003 0.00002 0.00001 0.00012 -0.00011 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00009 -0.00005 -0.00004 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00006 -0.00012 0.00008 -0.00010 -0.00011 0.00009 0.00000 -0.00006 0.00012 -0.00007 0.00005 0.00001 -0.00002 0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00018 -0.00013 -0.00015 0.00007 0.00002 0.00002 -0.00009 0.00005 -0.00011 0.00010 0.00000 0.00009 0.00003 -0.00003 0.00002 -0.00001 0.00007 0.00002 0.00006 0.00001 0.00001 0.00003 -0.00031 0.00026 0.00003 0.00002 0.00005 0.00011 -0.00018 0.00020 -0.00004 0.00014 0.00010 -0.00027 -0.00002 0.00002 0.00000 -0.00018 0.00012 0.00006 0.00009 0.00008 -0.00016 0.00001 0.00001 -0.00002 0.00007 0.00001 -0.00008 0.00004 0.00010 -0.00014 0.00005 0.00006 -0.00010 -0.00330 -0.00296 -0.00325 -0.00290 0.00176 -0.00160 0.00172 -0.00165 -0.00216 0.00153 -0.00015 -0.00090 0.00215 -0.00130 0.00045 0.00037 0.00012 0.00020 -0.00066 0.00009 0.00018 0.00053 -0.00018 0.00017 0.00002 -0.00019 0.00035 0.00014 0.00039 0.00012 0.00003 -0.00024 -0.00045 -0.00011 -0.00024 0.00010 -0.00049 -0.00012 -0.00021 0.00016 0.00037 0.00000 0.00003 -0.00034 0.00009 -0.00006 -0.00001 0.00010 -0.00014 0.00000 0.00050 0.00004 0.00018 0.00013 -0.00013 0.00006 -0.00001 0.00021 0.00008 0.00004 -0.00002 0.00001 0.00011 -0.00005 0.00006 0.00002 0.00042 -0.00017 -0.00025 -0.00014 0.00002 -0.00009 0.00054 -0.00057 0.00003 -0.00011 -0.00020 0.00030 -0.00003 -0.00005 0.00008 0.00045 -0.00033 -0.00012 -0.00009 -0.00003 0.00012 0.00007 -0.00003 -0.00004 -0.00008 -0.00012 0.00020 -0.00015 0.00003 0.00012 -0.00008 -0.00013 0.00021 0.00210 0.00204 0.00130 0.00123 -0.00025 -0.00106 0.00053 -0.00028 -0.00035 0.00054 0.00027 -0.00024 0.00040 -0.00043 0.00082 -0.00002 -0.00055 0.00029 -0.00065 -0.00015 0.00008 0.00029 0.00015 0.00036 -0.00023 -0.00022 -0.00029 -0.00029 -0.00046 -0.00010 -0.00067 -0.00031 0.00038 0.00004 0.00037 0.00004 0.00054 0.00027 0.00019 -0.00009 -0.00032 -0.00005 0.00001 0.00029 -0.00009 -0.00019 -0.00016 0.00017 -0.00011 0.00002 0.00041 0.00009 0.00007 0.00023 -0.00013 0.00015 0.00002 0.00018 0.00010 0.00003 0.00005 0.00003 0.00017 -0.00004 0.00007 0.00006 0.00011 0.00010 -0.00021 -0.00012 0.00007 0.00002 0.00037 -0.00036 -0.00001 0.00004 -0.00008 0.00005 -0.00006 -0.00003 0.00009 0.00027 -0.00020 -0.00006 0.00000 0.00005 -0.00005 0.00008 -0.00002 -0.00006 -0.00001 -0.00011 0.00012 -0.00011 0.00012 -0.00001 -0.00003 -0.00007 0.00010 -0.00120 -0.00092 -0.00195 -0.00167 0.00152 -0.00266 0.00225 -0.00193 -0.00251 0.00207 0.00012 -0.00114 0.00255 -0.00172 0.00127 0.00035 -0.00043 0.00049 -0.00132 -0.00006 0.00026 0.00082 -0.00003 0.00053 -0.00021 -0.00041 0.00006 -0.00015 -0.00007 0.00001 -0.00063 -0.00056 -0.00007 -0.00006 0.00014 0.00014 0.00006 0.00015 -0.00002 0.00008 0.00005 -0.00005 0.00004 -0.00005 3.44256 3.40066 3.40030 2.68929 2.58505 1.93712 2.60134 2.54607 2.62542 2.53067 2.57731 2.56141 2.68215 2.68692 2.65629 2.06055 2.66045 2.07249 2.66076 2.67239 2.06838 2.06531 2.29393 2.03051 1.95874 1.99372 1.99777 1.96677 2.15273 2.03213 2.09832 2.05769 2.10094 2.12455 2.09434 2.09600 2.09285 2.12593 1.99681 2.16044 2.06112 2.07108 2.15099 2.10815 2.08938 2.08565 2.05689 2.10940 2.11690 2.03913 2.02352 2.22053 2.02763 2.02842 2.22714 0.00444 -3.13844 -3.13548 0.00483 0.00405 -3.13795 -3.13917 0.00202 3.14122 0.00007 -3.14105 0.00026 3.14153 -0.00047 -3.14020 0.00064 3.14048 -0.00037 3.14118 -0.00013 3.13974 -0.00182 -0.00052 3.14110 -3.13992 0.00163 0.00043 -3.14120 3.14098 0.00022 -0.00065 -3.14141 -0.00002 -3.14157 -3.14157 0.00007 -3.14058 0.00081 0.00018 3.14157 -0.00028 3.14152 3.14127 -0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000046 0.006804 0.001502 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.323554e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 12 13 13 14 12 15 16 8 11 17 11 16 11 15 15 16 9 10 12 18 13 19 14 14 20 21 1.8218 1.7997 1.7994 1.423 1.368 1.0251 1.3764 1.3473 1.3893 1.3391 1.3639 1.3554 1.4193 1.4218 1.4056 1.0904 1.4078 1.0967 1.4079 1.4142 1.0945 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 8 8 11 11 11 15 4 4 9 8 8 12 8 8 13 4 4 5 1 1 9 10 10 14 12 12 13 2 2 6 3 3 5 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 17 17 16 15 16 9 10 10 12 18 18 13 19 19 5 6 6 9 14 14 14 20 20 13 21 21 6 7 7 5 7 7 131.4264 116.3339 112.2396 114.2381 114.4599 112.6863 123.321 116.4536 120.2254 117.8947 120.3799 121.7254 119.9998 120.0941 119.9061 121.7913 114.4206 123.7878 118.0937 118.6612 123.2451 120.7835 119.7138 119.5027 117.8515 120.8662 121.2823 116.8401 115.932 127.2279 116.1762 116.2238 127.6 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 17 17 8 8 17 17 16 16 11 11 15 15 11 11 16 16 15 15 4 4 10 10 4 4 9 9 8 8 18 18 8 8 19 19 1 1 9 9 10 10 20 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 8 8 8 8 11 11 11 11 11 11 16 16 11 11 15 15 15 15 16 16 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 9 10 9 10 5 6 5 6 4 6 3 7 4 5 2 7 2 6 3 5 12 18 12 18 13 19 13 19 1 14 1 14 14 20 14 20 13 21 13 21 12 21 12 0.3229 -179.7666 -179.5379 0.3726 0.1448 -179.6387 -179.9899 0.2265 180.1224 -0.1147 -179.9758 0.0799 179.8506 0.072 -179.9931 0.0167 179.9607 -0.0491 180.0518 -0.0039 179.8791 -0.1511 -0.0282 179.9416 -179.892 0.1172 0.0214 -179.9693 179.9687 0.0119 -0.0007 -179.9575 0.0027 -179.995 -180.0066 -0.0043 -179.9452 0.0375 0.0114 179.9941 -0.0187 179.9987 179.979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.4820999999999 AuxInfo=1/0/N:13,14,10,9,12,8,15,16,11,1,2,3,4,7,6,5/E:(7,8)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:21ClClClNN2N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s4;s8;s8;s4s5s6;s1s9;s10;s12s13;s2s6s7;s3s5s7;s4;s9;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 9.283077 0.000000 6.023983 5.202303 0.000000 5.131005 4.948315 4.948357 0.000000 5.030708 4.389040 2.604016 2.344940 0.000000 6.951177 2.603957 4.389097 2.344957 2.399548 0.000000 7.294484 2.603768 2.603767 4.092829 2.399522 2.399543 0.000000 4.000276 6.317844 5.396078 1.410420 2.974299 3.718479 5.153516 0.000000 2.703549 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0.00521 0.01159 -0.00912 0.00394 -0.00402 -0.01222 -0.32239 0.01979 -0.02364 0.12946 -0.08749 -0.30090 0.52755 0.00003 0.23720 -0.57898 0.29495 -0.01382 0.13860 -0.50119 -0.01850 -0.13485 -0.16848 0.68956 -0.07066 0.38687 -0.91256 -0.14330 -1.34795 -0.65150 0.29796 0.95335 0.23810 -0.25425 0.12480 1.15495 0.09931 -0.87225 2.03792 -0.57340 0.99061 -0.05194 0.23228 -0.62990 -0.29770 0.15112 0.58724 0.11224 0.13709 0.37157 -0.02503 -0.10264 0.40073 -0.06280 0.63078 -0.79803 -0.30729 1.43904 0.52865 -2.54697 0.45342 1.91014 0.82895 -0.15893 0.66397 0.06718 0.10952 0.19892 0.38751 -0.29674 -0.12461 0.16496 -0.00637 0.27967 -0.08655 -0.64418 0.07998 -0.61612 -0.10509 0.19454 0.24388 0.52436 1.41871 -0.30479 1.20187 1.19847 0.62174 1.41805 0.10071 -0.72270 -0.14676 3.61626 -0.53013 -0.91297 -0.29836 0.65468 0.52189 -2.32176 0.00154 0.00001 0.00274 -0.00251 0.01242 0.00150 -0.00454 -0.00291 -0.10479 -0.10789 -0.25783 0.01185 -0.07614 0.01094 -0.00900 -0.00854 -0.14536 -0.11229 -0.01042 0.05583 0.06347 -0.02381 0.03325 0.03104 0.02260 -0.02155 -0.05305 0.00201 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74381 1.22404 0.97442 1.00974 1.08906 0.92325 1.80219 1.78552 1.80122 0.22692 0.22813 0.22754 0.92137 0.71080 0.90297 0.91856 0.57636 0.93305 0.74384 1.22399 0.97492 1.00901 1.10366 0.89151 1.78810 1.79945 1.80079 0.22759 0.22674 0.22728 0.74677 0.89101 0.90035 0.60112 0.83163 0.91532 0.74385 1.22399 0.97495 1.00889 1.10432 0.89039 1.80482 1.78326 1.80025 0.22626 0.22801 0.22731 0.96002 0.68460 0.89366 0.93513 0.50867 0.90394 1.15909 0.83118 0.82075 0.74632 0.95876 0.99920 1.17206 0.08815 0.19840 0.46480 1.15967 0.83033 0.88856 0.70163 1.09632 0.96875 0.90360 0.16769 -0.01432 0.28426 1.15966 0.83038 0.88548 0.70515 0.91482 1.13999 0.91424 -0.13992 0.28714 0.28731 1.15970 0.83034 0.89042 0.69440 1.09180 0.96702 0.89921 0.13399 -0.05253 0.26680 1.17433 0.81410 0.76836 0.26322 0.82157 0.94437 0.83640 -0.08762 -0.18845 0.12489 1.17429 0.81399 0.75186 0.51160 0.92652 0.91930 0.80765 0.01522 0.12557 0.22304 1.17429 0.81410 0.74860 0.53341 0.92065 0.92500 0.80772 0.11499 0.19172 0.23217 1.17434 0.81430 0.78654 0.21294 0.87669 0.88524 0.80362 0.02245 0.15608 0.18073 1.17436 0.81394 0.75138 0.62799 0.95491 0.81153 0.83677 0.01863 -0.04136 0.22142 1.17438 0.81414 0.75815 0.49878 0.92635 0.91679 0.78098 0.03524 0.05335 0.22175 1.17434 0.81408 0.75264 0.51127 0.93949 0.90131 0.79648 0.14800 0.00611 0.19815 1.17431 0.81421 0.78222 0.45604 0.88067 0.89514 0.80935 0.07958 0.19008 0.21450 1.17432 0.81419 0.78438 0.45005 0.90869 0.87131 0.80511 0.25199 0.00565 0.20770 0.49463 0.17411 0.50950 0.19542 0.51810 0.23697 0.51824 0.23997 0.51543 0.22608 -2.5325 3.1050 0.2965 4.0177 -116.2083 -109.6957 -112.4188 -5.5082 -2.9073 2.6832 -3.4340 3.0785 0.3555 -5.5082 -2.9073 2.6832 -146.5498 91.2193 7.3082 -34.2572 57.4314 17.1910 -10.1667 23.6071 8.2994 -2.3845 -6155.1695 -1780.3495 -232.4216 -168.1220 -125.5078 -223.9451 16.5492 -31.6289 4.4300 -1372.9240 -1094.2952 -349.3834 27.2268 -24.5291 -57.6746 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.4820999999999 AuxInfo=1/0/N:13,14,10,9,12,8,15,16,11,1,2,3,4,7,6,5/E:(7,8)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:21ClClClNN2N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s4;s8;s8;s4s5s6;s1s9;s10;s12s13;s2s6s7;s3s5s7;s4;s9;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 9.573096 0.000000 6.156379 5.371991 0.000000 5.277170 5.000138 5.079636 0.000000 5.120913 4.509722 2.681805 2.397846 0.000000 7.114824 2.684753 4.502486 2.317979 2.439506 0.000000 7.471072 2.691809 2.688941 4.111290 2.424965 2.421404 0.000000 4.093756 6.392406 5.554610 1.423024 3.036403 3.708793 5.200699 0.000000 2.776022 7.064380 4.996339 2.501694 2.947273 4.472394 5.357951 1.419324 0.000000 4.614458 7.336214 6.976360 2.418465 4.433149 4.688876 6.482396 1.421763 2.463244 0.000000 5.725892 3.959125 3.944546 1.368007 1.376352 1.389279 2.745261 2.544119 3.111986 3.748918 0.000000 1.821776 8.464436 6.089697 3.752779 4.307591 5.851749 6.730803 2.420103 1.405598 2.792684 4.507238 0.000000 4.095607 8.698762 7.778514 3.719079 5.428672 6.029357 7.650951 2.450499 2.840171 1.407820 4.975874 2.417138 0.000000 2.785953 9.221631 7.412465 4.263374 5.399232 6.543234 7.779340 2.842520 2.475436 2.453524 5.305860 1.407923 1.414189 0.000000 7.786408 1.799652 3.926309 3.517143 2.710174 1.339053 1.363922 4.824511 5.340932 5.931612 2.294278 6.746436 7.226211 7.599307 0.000000 6.167258 3.921649 1.799446 3.569524 1.347275 2.703063 1.355361 4.370872 4.249562 5.751202 2.287358 5.568436 6.775290 6.718763 2.263459 0.000000 6.149424 4.876227 5.917182 1.025073 3.262596 2.351703 4.560493 2.090439 3.389919 2.535971 1.995923 4.510517 3.941014 4.769426 3.683080 4.282131 0.000000 2.917158 6.656048 3.950270 2.763661 2.234647 4.244105 4.641438 2.183747 1.090380 3.452876 2.860752 2.185521 3.930550 3.463790 4.870033 3.413959 3.771949 0.000000 5.711157 7.150265 7.584180 2.625802 4.936934 4.632967 6.710841 2.188115 3.456464 1.096701 3.985344 3.889382 2.173541 3.444361 5.952069 6.179488 2.290418 4.359670 0.000000 4.958818 9.479918 8.860113 4.587258 6.463441 6.851119 8.620819 3.441311 3.934674 2.169658 5.904211 3.412578 1.094505 2.173104 8.101244 7.805683 4.623534 5.025053 2.497124 0.000000 2.918112 10.310113 8.267734 5.356229 6.406650 7.633746 8.809200 3.935322 3.459863 3.449100 6.384344 2.180700 2.190752 1.092884 8.675341 7.704325 5.843458 4.359903 4.353544 2.520748 0.000000 0.6194183 0.1867310 0.1434796 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= 179 179 179 179 179 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 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= 7021 NPrTT= 34801 LenC2= 5860 LenP2D= 18824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.03D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 180 180 180 180 180 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1943.82898049548 -1943.82098523289 0.007995262589 -1944.10613166846 -0.285146435571 -1944.08100953490 0.025122133567 -1944.12347115196 -0.042461617059 -1944.13159438863 -0.008123236677 -1944.13186785500 -0.000273466371 -1944.13191267299 -0.000044817989 -1944.13191385879 -0.000001185799 -1944.13188810951 0.000025749278 -1944.13188824151 -0.000000131996 -1944.13188807802 0.000000163486 -1944.13188868362 -0.000000605593 -1944.13188870054 -0.000000016919 -1944.13188870258 -0.000000002048 -1944.13188870262 -0.000000000038 -1944.13188870261 0.000000000010 -1944.13188870 17 1.938812468797e+03 -7.202549854280e+03 2.014582312539e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739238. IVT= 133828 IEndB= 133828 NGot= 402653184 MDV= 223621287 LenX= 223621287 LenY= 223583210 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.96345116e-01 1.22159172e+00 1.16650253e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 17 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.011482120 -0.040536813 -0.011390935 0.037130923 0.020534426 -0.005283460 0.000139121 -0.041920167 0.008391072 0.028553810 0.009007587 0.001531672 0.002031571 -0.022683336 0.002928612 0.013261509 0.015329448 -0.002530693 0.012857363 -0.007634632 0.000786077 0.015015972 -0.013868533 0.000444637 -0.000064684 -0.019103752 -0.010628256 -0.000904318 0.017504790 0.004512912 -0.063340551 0.018804500 -0.003446875 0.009825795 0.033118405 0.009445952 -0.001115651 0.004485740 -0.000115448 -0.018648036 -0.003066170 0.003441467 -0.019995526 -0.000450389 0.001267753 -0.007877129 0.017801155 -0.003109515 0.004841362 0.007838683 -0.001884507 0.005198379 -0.000744231 0.001840081 0.003144381 0.005644966 0.002009846 -0.003888632 0.003336341 0.001751218 -0.004683539 -0.003398019 0.000038390 0.063340551 0.015896794 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1944.15358693456 -1944.15363772616 -0.000050791604 -1944.15363720043 0.000000525731 -1944.15363804660 -0.000000846168 -1944.15363813172 -0.000000085117 -1944.15363814852 -0.000000016807 -1944.15363814897 -0.000000000451 -1944.15363814908 -0.000000000110 -1944.15363814908 0.000000000010 -1944.15363815 9 1.937799366489e+03 -7.150079199823e+03 1.988911963210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739238. IVT= 133828 IEndB= 133828 NGot= 402653184 MDV= 223621287 LenX= 223621287 LenY= 223583210 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74384 1.22401 0.97471 1.01015 1.08959 0.92947 1.80176 1.78337 1.80232 0.22728 0.22879 0.22786 0.91187 0.67695 0.91225 0.93381 0.59363 0.97597 0.74386 1.22397 0.97521 1.00935 1.10267 0.90362 1.78761 1.79792 1.80138 0.22815 0.22727 0.22758 0.73383 0.86633 0.90379 0.64776 0.83411 0.94379 0.74387 1.22396 0.97526 1.00921 1.10371 0.90261 1.80443 1.78129 1.80117 0.22667 0.22872 0.22758 0.95057 0.65225 0.90127 0.94971 0.53544 0.93893 1.15909 0.83116 0.82441 0.73899 0.97100 1.00376 1.15939 0.08153 0.19497 0.44390 1.15969 0.83035 0.88550 0.71893 1.08212 0.96428 0.90675 0.15611 0.00974 0.30098 1.15972 0.83035 0.88644 0.72467 0.90557 1.13532 0.90243 -0.13120 0.29513 0.29792 1.15977 0.83030 0.89309 0.71769 1.08916 0.94505 0.89662 0.14645 -0.08277 0.28516 1.17439 0.81411 0.76634 0.30477 0.80813 0.94638 0.81752 -0.08586 -0.23526 0.20149 1.17431 0.81401 0.75015 0.55182 0.93298 0.92423 0.78261 -0.02316 0.13739 0.21786 1.17433 0.81413 0.74777 0.55452 0.91459 0.92006 0.79551 0.12339 0.15962 0.25790 1.17439 0.81430 0.78598 0.23102 0.87290 0.87326 0.79963 0.01995 0.12580 0.18203 1.17450 0.81391 0.74860 0.67729 0.94382 0.77080 0.81640 -0.04673 -0.05152 0.25063 1.17442 0.81416 0.75825 0.51394 0.92612 0.92553 0.75254 0.02548 0.05137 0.23504 1.17437 0.81411 0.75343 0.53186 0.94247 0.89876 0.77716 0.14432 -0.00049 0.22760 1.17442 0.81425 0.77468 0.50119 0.85838 0.87584 0.79240 0.08463 0.17523 0.21558 1.17442 0.81423 0.77698 0.49102 0.89517 0.84309 0.78819 0.24320 -0.00454 0.21310 0.48631 0.16431 0.50068 0.15874 0.51410 0.25122 0.51411 0.24672 0.51058 0.22634 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl N N N N C C C C C C C C C H H H H H -0.047633 0.041796 0.043340 -0.408213 -0.014455 -0.006362 0.119490 0.487993 -0.262197 -0.461819 0.120742 -0.097700 -0.176842 -0.263578 -0.266591 -0.234858 0.349382 0.340584 0.234681 0.239165 0.263075 0.00000 -1.32080253e+00 1.50860628e+00 1.60894767e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3571 3.8345 0.4090 5.1128 -118.9882 -110.9272 -113.9346 -7.6594 -0.5352 0.4267 -4.3715 3.6894 0.6821 -7.6594 -0.5352 0.4267 -174.7570 103.0311 5.8414 -38.5491 66.0781 9.1906 -9.4277 24.9051 5.1285 -3.6422 -6454.3396 -1984.0144 -137.6152 -246.7923 58.0581 -264.8960 -67.1380 71.4523 -82.6437 -1455.9513 -1142.8925 -378.2592 -23.8432 15.6732 -58.8639 0 -1944.1536381 7.376E-9 8.739E-5 -3.2501195,2.7430126,0.5071069,-5.694577,-0.3979253,0.3172113 C01 [X(C9H5Cl3N4)] -1.3208025 1.5086063 0.1608948 @ 0.000006356 -0.000004477 0.000006292 -0.000031537 0.000002499 0.000017076 0.000005296 0.000024663 -0.000010537 0.000026690 0.000035062 -0.000120664 0.000006730 -0.000177419 -0.000195208 -0.000044659 0.000091677 -0.000143583 0.000039547 0.000071635 0.000008279 0.000031510 -0.000108792 -0.000024913 -0.000031300 -0.000019973 -0.000024964 -0.000037540 0.000070078 -0.000019056 -0.000061643 0.000135946 0.000517677 -0.000007530 -0.000016223 0.000004772 0.000024953 -0.000039321 0.000017294 -0.000027801 0.000051220 0.000001392 0.000111837 -0.000090951 -0.000097609 -0.000011243 -0.000016615 0.000065633 0.000005111 -0.000001887 -0.000012055 0.000008380 0.000012702 0.000013439 0.000003083 0.000002435 -0.000000916 -0.000013096 0.000002295 -0.000001904 -0.000003144 -0.000024554 -0.000000445 270.4820999999999 AuxInfo=1/0/N:13,14,10,9,12,8,15,16,11,1,2,3,4,7,6,5/E:(7,8)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:21ClClClNN2N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s4;s8;s8;s4s5s6;s1s9;s10;s12s13;s2s6s7;s3s5s7;s4;s9;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000030127 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H5Cl3N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.4820999999999 0 1 AuxInfo=1/0/N:13,14,10,9,12,8,15,16,11,1,2,3,4,7,6,5/E:(7,8)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:21ClClClNN2N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s4;s8;s8;s4s5s6;s1s9;s10;s12s13;s2s6s7;s3s5s7;s4;s9;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13962.inp" -scrdir="/scratch/" chk=000030127-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000030127 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 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 3 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000506 0.000105 0.030821 0.007766 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.941686e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1279.2142165542 194 440 194 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.4820999999999 AuxInfo=1/0/N:13,14,10,9,12,8,15,16,11,1,2,3,4,7,6,5/E:(7,8)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:21ClClClNN2N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s4;s8;s8;s4s5s6;s1s9;s10;s12s13;s2s6s7;s3s5s7;s4;s9;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 9.573097 0.000000 6.156379 5.371992 0.000000 5.277170 5.000138 5.079636 0.000000 5.120913 4.509723 2.681804 2.397846 0.000000 7.114825 2.684753 4.502486 2.317979 2.439506 0.000000 7.471073 2.691809 2.688941 4.111290 2.424965 2.421404 0.000000 4.093756 6.392406 5.554610 1.423024 3.036404 3.708793 5.200700 0.000000 2.776022 7.064381 4.996339 2.501694 2.947273 4.472394 5.357951 1.419324 0.000000 4.614458 7.336214 6.976359 2.418464 4.433149 4.688876 6.482396 1.421763 2.463244 0.000000 5.725892 3.959126 3.944545 1.368006 1.376352 1.389279 2.745262 2.544120 3.111986 3.748918 0.000000 1.821776 8.464437 6.089697 3.752780 4.307591 5.851749 6.730804 2.420103 1.405598 2.792684 4.507238 0.000000 4.095607 8.698762 7.778513 3.719079 5.428672 6.029357 7.650951 2.450498 2.840170 1.407820 4.975874 2.417138 0.000000 2.785953 9.221631 7.412464 4.263374 5.399232 6.543234 7.779340 2.842520 2.475436 2.453524 5.305859 1.407922 1.414189 0.000000 7.786408 1.799653 3.926308 3.517143 2.710174 1.339053 1.363921 4.824511 5.340932 5.931612 2.294278 6.746436 7.226210 7.599307 0.000000 6.167259 3.921649 1.799446 3.569524 1.347275 2.703063 1.355361 4.370873 4.249562 5.751202 2.287358 5.568437 6.775290 6.718763 2.263458 0.000000 6.149424 4.876228 5.917182 1.025073 3.262596 2.351704 4.560494 2.090439 3.389919 2.535971 1.995923 4.510517 3.941013 4.769425 3.683080 4.282132 0.000000 2.917159 6.656048 3.950269 2.763660 2.234646 4.244105 4.641438 2.183747 1.090380 3.452876 2.860751 2.185522 3.930550 3.463790 4.870033 3.413959 3.771949 0.000000 5.711157 7.150266 7.584180 2.625802 4.936934 4.632967 6.710841 2.188114 3.456464 1.096700 3.985344 3.889382 2.173541 3.444361 5.952069 6.179488 2.290417 4.359669 0.000000 4.958817 9.479918 8.860113 4.587258 6.463441 6.851119 8.620819 3.441310 3.934673 2.169658 5.904211 3.412577 1.094506 2.173104 8.101244 7.805683 4.623534 5.025053 2.497124 0.000000 2.918112 10.310113 8.267734 5.356230 6.406650 7.633746 8.809200 3.935322 3.459863 3.449101 6.384343 2.180700 2.190752 1.092885 8.675341 7.704325 5.843458 4.359903 4.353544 2.520748 0.000000 C9H5Cl3N4 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 0 270.4820999999999 AuxInfo=1/0/N:13,14,10,9,12,8,15,16,11,1,2,3,4,7,6,5/E:(7,8)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:21ClClClNN2N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s4;s8;s8;s4s5s6;s1s9;s10;s12s13;s2s6s7;s3s5s7;s4;s9;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.6194183 0.1867309 0.1434796 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= 7021 NPrTT= 34801 LenC2= 5860 LenP2D= 18824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.03D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 180 180 180 180 180 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1943.87806982255 -1943.84958847217 0.028481350379 -1944.13159547736 -0.282007005194 -1944.12306316162 0.008532315746 -1944.14557436422 -0.022511202606 -1944.15311818303 -0.007543818801 -1944.15335863456 -0.000240451534 -1944.15339588016 -0.000037245602 -1944.15339754315 -0.000001662986 -1944.15357968284 -0.000182139693 -1944.15357907323 0.000000609607 -1944.15357976356 -0.000000690329 -1944.15358023811 -0.000000474543 -1944.15358026695 -0.000000028845 -1944.15358027129 -0.000000004341 -1944.15358027141 -0.000000000121 -1944.15358027145 -0.000000000033 -1944.15358027141 0.000000000040 -1944.15358027 18 1.937799519488e+03 -7.150079561076e+03 1.988912244762e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739550. IVT= 134140 IEndB= 134140 NGot= 402653184 MDV= 223620975 LenX= 223620975 LenY= 223582898 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182612030. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.31D-14 1.52D-09 XBig12= 6.57D+02 1.86D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.31D-14 1.52D-09 XBig12= 1.45D+02 3.04D+00. 63 vectors produced by pass 2 Test12= 1.31D-14 1.52D-09 XBig12= 1.12D+00 1.63D-01. 63 vectors produced by pass 3 Test12= 1.31D-14 1.52D-09 XBig12= 2.65D-03 6.28D-03. 60 vectors produced by pass 4 Test12= 1.31D-14 1.52D-09 XBig12= 8.09D-07 8.31D-05. 22 vectors produced by pass 5 Test12= 1.31D-14 1.52D-09 XBig12= 9.92D-11 1.07D-06. 2 vectors produced by pass 6 Test12= 1.31D-14 1.52D-09 XBig12= 2.89D-14 2.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 336 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.980 -1.395 188.440 -0.139 0.129 55.761 476.034 -2.853 400.229 -0.360 0.381 81.443 (Enter /mnt/data/applications/G09/g09/l716.exe) PT988S Mon May 1 22:09:42 2017 -100.73196 -100.73148 -100.71263 -14.08885 -14.05561 -14.05472 -14.05300 -10.06437 -10.06255 -10.06169 -9.99271 -9.98521 -9.94069 -9.94035 -9.93609 -9.93360 -9.21093 -9.21046 -9.19163 -7.03708 -7.03661 -7.02350 -7.02301 -7.02162 -7.02117 -7.01749 -7.00368 -7.00320 -1.00683 -0.93605 -0.89411 -0.86633 -0.82370 -0.79756 -0.79452 -0.77668 -0.71839 -0.69633 -0.65094 -0.63478 -0.59060 -0.58208 -0.55222 -0.52938 -0.49725 -0.47227 -0.46570 -0.45263 -0.43384 -0.42200 -0.41198 -0.40563 -0.40412 -0.37033 -0.36421 -0.36397 -0.35100 -0.33940 -0.31918 -0.29885 -0.29247 -0.29192 -0.28442 -0.28365 -0.27812 -0.26160 -0.25719 -0.24328 -0.22711 -0.11454 -0.10747 -0.06652 -0.05010 -0.04914 -0.02593 -0.01824 0.02485 0.03739 0.07413 0.08394 0.10880 0.12045 0.12640 0.13811 0.14925 0.16040 0.17193 0.18558 0.20083 0.20590 0.22250 0.22756 0.23546 0.24845 0.24959 0.27914 0.28189 0.29066 0.30326 0.30999 0.31005 0.32253 0.33021 0.33282 0.33544 0.34138 0.35604 0.36197 0.36835 0.37147 0.38502 0.39212 0.39759 0.41157 0.42222 0.44504 0.45216 0.46164 0.50138 0.50895 0.52817 0.52971 0.53739 0.54109 0.56557 0.57807 0.58260 0.59308 0.60084 0.61165 0.61543 0.65449 0.66543 0.68220 0.68350 0.68900 0.69156 0.69784 0.70809 0.72393 0.74613 0.75595 0.76963 0.77481 0.81369 0.82364 0.85100 0.89744 0.90125 0.92279 0.96222 0.97971 0.99886 1.01598 1.08473 1.12242 1.12531 1.13398 1.17778 1.22799 1.28202 1.33953 1.35405 1.40876 1.42960 1.46188 5.84338 5.85563 5.86362 5.86552 5.87388 5.87838 5.88403 5.90002 5.90273 8.74841 8.82180 8.86452 22.24769 22.37441 22.38555 22.39107 22.51187 22.53465 22.61084 22.66000 22.74631 31.42210 31.45283 31.47199 31.49380 217.64446 217.72679 217.77932 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl N N N N C C C C C C C C C H H H H H -0.047644 0.041875 0.043377 -0.408419 -0.014562 -0.006358 0.119484 0.488237 -0.262216 -0.461895 0.121052 -0.097750 -0.176831 -0.263566 -0.266706 -0.234999 0.349421 0.340589 0.234702 0.239143 0.263066 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl N N N N C C C C C C C C C -0.047644 0.041875 0.043377 -0.058998 -0.014562 -0.006358 0.119484 0.488237 0.078373 -0.227193 0.121052 -0.097750 0.062312 -0.000500 -0.266706 -0.234999 0.00000 1.14829576e+00 -1.65160243e+00 -4.89495356e-03 2.65980462e+02 -1.39518539e+00 1.88439780e+02 -1.39180030e-01 1.29135342e-01 5.57605035e+01 -3.0434 -2.8060 -1.5163 -0.0011 -0.0008 0.0024 25.6462 50.6767 62.5455 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.6295 50.6607 62.5445 140.3680 154.4123 160.4939 173.5450 184.2230 185.1574 277.0730 280.5562 325.0656 385.7694 392.5683 429.4710 442.3346 447.0687 564.7365 589.5558 619.7840 645.4179 677.0033 683.3720 686.1027 723.1387 785.7865 792.8450 795.1606 874.4345 885.9517 888.1037 930.5987 966.4205 969.8754 981.4304 1075.4935 1096.5750 1148.8279 1181.7888 1187.9620 1237.5238 1266.6420 1289.9569 1340.5137 1389.5563 1435.2604 1445.2460 1474.1421 1502.9583 1557.2830 1599.7144 1609.8041 3127.0012 3158.6998 3183.7521 3197.8032 3513.8030 14.1483 6.5582 17.9744 13.8855 18.2158 9.3829 8.9588 17.7462 5.4580 4.7946 10.9732 5.7264 12.5884 17.4039 14.3015 3.1462 10.8761 4.7673 7.3128 11.8552 3.9897 7.8283 8.4763 2.1244 1.5962 2.2115 12.2579 2.8936 9.8500 9.4884 1.4002 1.3763 6.4920 1.3387 6.0878 2.0520 1.5874 5.4879 1.1007 10.2846 2.9133 4.5384 1.6680 3.6690 9.5264 3.0981 4.4755 2.9046 3.0989 5.7261 4.0564 6.6705 1.0897 1.0922 1.0975 1.0935 1.0754 0.0055 0.0099 0.0414 0.1612 0.2559 0.1424 0.1590 0.3548 0.1102 0.2169 0.5089 0.3565 1.1038 1.5803 1.5542 0.3627 1.2808 0.8958 1.4976 2.6831 0.9792 2.1140 2.3322 0.5892 0.4918 0.8045 4.5399 1.0779 4.4375 4.3880 0.6507 0.7022 3.5724 0.7419 3.4548 1.3984 1.1246 4.2674 0.9057 8.5515 2.6287 4.2900 1.6353 3.8845 10.8375 3.7601 5.5077 3.7189 4.1243 8.1818 6.1161 10.1848 6.2781 6.4207 6.5545 6.5884 7.8229 0.3184 0.0043 0.0886 0.0041 0.3454 0.5679 0.1411 0.3752 0.0984 2.2451 4.3495 0.6613 7.0234 5.4984 4.7370 7.8679 3.2172 0.7623 27.9436 0.4233 5.1088 32.1582 35.8206 30.8169 26.6732 25.9322 80.4410 96.0611 53.2657 43.9135 1.2787 29.9334 57.9733 0.8853 4.2630 17.9851 5.8836 77.0350 5.0925 263.8199 17.5526 10.0061 114.9432 355.5947 46.9834 12.5124 528.1512 85.4503 661.0754 691.2315 301.3742 33.4132 8.6888 10.5633 3.3238 24.2211 54.9421 17 17 17 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.37 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.09 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.07 0.00 0.00 -0.30 0.00 0.00 -0.06 0.00 0.00 0.09 0.00 0.00 -0.29 0.00 0.00 -0.09 0.00 0.00 0.08 0.00 0.00 -0.13 0.00 0.00 -0.07 0.00 0.00 0.18 0.00 0.00 -0.45 0.00 0.00 -0.43 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.15 0.00 0.00 0.07 0.00 0.00 -0.30 0.00 0.00 -0.18 0.00 0.00 -0.17 0.00 0.00 0.08 0.00 0.00 -0.15 0.00 0.00 -0.18 0.00 0.00 0.05 0.00 0.00 -0.22 0.00 0.00 0.03 0.00 0.00 0.26 0.00 0.00 0.25 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.33 0.00 0.00 -0.33 0.00 0.00 0.07 0.00 0.00 0.43 0.00 0.00 0.42 0.41 -0.17 0.00 0.05 -0.18 0.00 -0.39 0.10 0.00 0.01 0.21 0.00 -0.10 0.19 0.00 0.05 0.08 0.00 -0.13 -0.02 0.00 0.02 0.13 0.00 0.14 0.08 0.00 -0.09 0.04 0.00 -0.01 0.18 0.00 0.16 -0.07 0.00 -0.07 -0.10 0.00 0.05 -0.16 0.00 -0.02 -0.02 0.00 -0.18 0.09 0.00 -0.01 0.21 0.00 0.22 0.15 0.00 -0.19 0.09 0.00 -0.16 -0.17 0.01 0.06 -0.26 0.01 0.00 0.00 -0.02 0.00 0.00 0.23 0.00 0.00 0.23 0.00 0.00 0.11 0.00 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