Gaussian 09 GINC-KIMIK2033 CBGUSER 000035637 EM64L-G09RevD.01 5-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 229.06599999999992 0 1 AuxInfo=1/0/N:10,8,7,9,12,13,11,1,2,6,5,4,3/E:(5,6)(8,9)(11,12)/CRV:5.3,6.3,7.3,10.2,11.2,12.2/rA:22ClClSN2N2N2CCCCC3C3C3HHHHHHHHH/rB:;;;;;;s7;s3s7;s8;s3s4s5;s1s5s6;s2s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15918.inp" -scrdir="/scratch/" chk=000035637.chk nprocshared=4 mem=7GB #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 000035637 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 32 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 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 3 3 0 2 2 2 0 0 0 0 0 0 0 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 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 10 12 13 9 11 11 13 11 12 12 13 8 9 14 15 10 16 17 18 19 20 21 22 1.7078 1.7078 1.8169 1.7892 1.339 1.3428 1.339 1.3428 1.3427 1.3428 1.5311 1.5285 1.0975 1.0975 1.5213 1.0961 1.0949 1.0957 1.0953 1.0945 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 11 12 8 8 8 9 9 14 7 7 7 10 10 16 3 3 3 7 7 18 8 8 8 20 20 21 3 3 4 1 1 5 2 2 4 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 11 13 12 13 9 14 15 14 15 15 10 16 17 16 17 17 7 18 19 18 19 19 20 21 22 21 22 22 4 5 5 5 6 6 4 6 6 101.3938 113.0462 113.0403 113.3727 113.6872 109.6886 108.9653 109.8013 108.0528 106.3705 111.3039 109.7939 110.9312 109.0772 108.2755 107.3523 112.9996 108.9273 109.0109 109.7235 108.186 107.8633 110.2555 111.0295 110.9823 108.0403 108.0952 108.3313 116.3623 116.357 127.2806 116.6859 116.6801 126.6337 116.6917 116.6816 126.6265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 9 9 13 13 11 11 12 12 11 11 13 13 12 12 9 9 9 14 14 14 15 15 15 8 8 8 14 14 14 15 15 15 7 7 7 16 16 16 17 17 17 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 11 11 11 11 13 13 11 11 12 12 12 12 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 18 19 4 5 3 5 2 6 3 4 1 6 1 5 2 4 10 16 17 10 16 17 10 16 17 3 18 19 3 18 19 3 18 19 20 21 22 20 21 22 20 21 22 -179.9994 57.7831 -59.6773 -150.0778 29.9998 -179.9214 -0.0088 179.8278 0.0166 179.9251 0.0124 -179.8183 -0.0247 179.8248 0.0311 -179.8379 -0.0267 -175.8532 -54.9766 63.5148 60.7884 -178.3349 -59.8436 -55.2834 65.5932 -175.9155 -61.9148 59.8558 177.2929 61.3821 -176.8474 -59.4102 177.0035 -61.226 56.2112 179.9527 60.2481 -60.3044 58.6567 -61.048 178.3996 -57.866 -177.5707 61.8769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 5886 NPrTT= 28263 LenC2= 4986 LenP2D= 15680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.35D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00263 0.00381 0.00473 0.01498 0.02436 0.02450 0.02470 0.02502 0.03429 0.03592 0.04594 0.04796 0.04889 0.04977 0.05222 0.05564 0.05590 0.06818 0.08336 0.08644 0.10452 0.12183 0.12560 0.13609 0.15497 0.15992 0.16003 0.16071 0.20912 0.21990 0.22211 0.23445 0.24987 0.25000 0.25005 0.25094 0.25531 0.26217 0.28686 0.29414 0.29507 0.30884 0.31801 0.34009 0.34089 0.34137 0.34213 0.34247 0.34277 0.34291 0.34635 0.34873 0.34930 0.50424 0.51799 0.52746 0.56056 0.57213 0.62125 RFO step: Lambda=-4.13027454D-07. 1 2 3 0.00188360 0.00000151 0.00000000 0.00000083 0.00000023 0.00000023 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 3.40251 3.39624 3.61166 3.37393 2.59986 2.54104 2.59903 2.54897 2.56198 2.57420 2.92344 2.90293 2.09443 2.09645 2.91643 2.09502 2.09376 2.08200 2.08057 2.08770 2.09074 2.09030 1.76054 1.99937 1.99593 1.97042 2.00033 1.91824 1.90115 1.92081 1.86447 1.85221 1.96006 1.90365 1.91563 1.91511 1.91100 1.85545 1.90363 1.86627 1.85698 1.96464 1.96632 1.90027 1.94137 1.94038 1.93835 1.88082 1.88026 1.87994 2.02219 2.09555 2.16545 2.03494 2.02897 2.21927 2.04106 2.02618 2.21594 -3.08649 1.06772 -0.96102 3.12499 -0.01848 3.13767 -0.00197 3.13977 0.00081 -3.13820 0.00136 3.14082 0.00056 3.14137 -0.00155 -3.13817 0.00080 -3.09918 -0.97232 1.05396 1.01033 3.13719 -1.11972 -1.01208 1.11477 3.14105 -1.15133 0.91705 3.07403 1.02099 3.08936 -1.03684 3.02440 -1.19040 0.96657 3.13762 1.04149 -1.05150 1.01730 -1.07883 3.11136 -1.01289 -3.10902 1.08117 0.00008 0.00008 0.00008 0.00011 0.00010 0.00001 0.00002 0.00006 -0.00001 0.00005 -0.00001 0.00003 -0.00002 0.00008 -0.00005 0.00003 0.00004 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00021 -0.00005 -0.00007 -0.00005 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00002 0.00001 0.00001 -0.00008 0.00004 0.00004 -0.00005 -0.00003 0.00007 -0.00002 -0.00002 0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00005 0.00008 -0.00009 0.00005 0.00002 0.00002 -0.00005 -0.00005 0.00002 -0.00011 0.00006 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00043 0.00047 0.00007 -0.00003 0.00004 0.00009 0.00019 -0.00008 0.00003 -0.00019 -0.00008 -0.00003 -0.00012 0.00000 -0.00008 -0.00005 -0.00003 -0.00008 -0.00003 -0.00007 -0.00007 -0.00006 0.00016 -0.00015 -0.00011 -0.00005 0.00004 0.00004 -0.00001 -0.00024 0.00007 0.00011 -0.00007 0.00008 0.00003 0.00002 -0.00003 -0.00003 0.00006 0.00003 -0.00009 -0.00009 -0.00006 0.00014 0.00007 -0.00012 -0.00001 0.00005 0.00000 0.00001 0.00003 -0.00011 0.00007 -0.00003 -0.00007 0.00010 -0.00019 0.00004 0.00015 0.00131 0.00136 0.00123 -0.00024 -0.00075 0.00006 0.00060 0.00107 -0.00107 0.00063 0.00008 0.00026 -0.00044 -0.00063 0.00007 -0.00136 0.00076 0.00156 0.00160 0.00163 0.00183 0.00186 0.00189 0.00167 0.00171 0.00174 0.00100 0.00103 0.00110 0.00089 0.00091 0.00099 0.00093 0.00096 0.00104 0.00071 0.00068 0.00075 0.00064 0.00061 0.00068 0.00068 0.00065 0.00072 -0.00011 -0.00015 0.00036 0.00026 0.00014 -0.00013 -0.00012 0.00012 -0.00005 0.00025 0.00005 0.00009 0.00008 0.00019 -0.00005 0.00012 0.00013 0.00000 0.00005 0.00010 0.00010 0.00011 0.00051 0.00002 -0.00011 -0.00018 -0.00015 -0.00007 0.00020 -0.00003 0.00009 -0.00003 -0.00006 -0.00005 -0.00004 0.00010 0.00011 -0.00006 -0.00013 0.00007 -0.00006 0.00006 0.00018 -0.00014 -0.00005 -0.00009 -0.00001 0.00006 0.00010 -0.00001 -0.00029 0.00026 0.00003 -0.00015 -0.00005 0.00020 0.00010 -0.00014 0.00004 -0.00272 -0.00277 -0.00261 -0.00038 -0.00072 -0.00006 0.00030 -0.00004 -0.00031 0.00037 0.00000 -0.00001 -0.00036 0.00000 0.00035 -0.00025 0.00001 -0.00176 -0.00171 -0.00183 -0.00155 -0.00151 -0.00163 -0.00160 -0.00155 -0.00167 -0.00062 -0.00057 -0.00057 -0.00084 -0.00079 -0.00080 -0.00084 -0.00079 -0.00080 -0.00119 -0.00117 -0.00110 -0.00115 -0.00114 -0.00106 -0.00120 -0.00118 -0.00111 0.00032 0.00032 0.00043 0.00023 0.00018 -0.00004 0.00007 0.00004 -0.00002 0.00006 -0.00002 0.00006 -0.00004 0.00019 -0.00013 0.00007 0.00010 -0.00007 0.00002 0.00004 0.00003 0.00005 0.00066 -0.00013 -0.00022 -0.00023 -0.00011 -0.00003 0.00020 -0.00027 0.00015 0.00009 -0.00013 0.00003 -0.00001 0.00012 0.00008 -0.00009 -0.00006 0.00011 -0.00015 -0.00002 0.00012 0.00000 0.00002 -0.00021 -0.00001 0.00011 0.00010 0.00000 -0.00026 0.00016 0.00010 -0.00018 -0.00012 0.00029 -0.00009 -0.00010 0.00019 -0.00141 -0.00141 -0.00138 -0.00062 -0.00147 0.00001 0.00090 0.00103 -0.00138 0.00101 0.00008 0.00026 -0.00080 -0.00063 0.00042 -0.00162 0.00078 -0.00019 -0.00011 -0.00020 0.00027 0.00036 0.00026 0.00007 0.00016 0.00007 0.00038 0.00046 0.00053 0.00004 0.00012 0.00019 0.00009 0.00017 0.00024 -0.00048 -0.00049 -0.00035 -0.00051 -0.00053 -0.00038 -0.00052 -0.00054 -0.00039 3.40283 3.39656 3.61209 3.37416 2.60004 2.54100 2.59910 2.54900 2.56195 2.57426 2.92341 2.90299 2.09439 2.09664 2.91630 2.09509 2.09386 2.08193 2.08059 2.08773 2.09077 2.09035 1.76121 1.99923 1.99571 1.97018 2.00022 1.91820 1.90135 1.92054 1.86462 1.85229 1.95993 1.90369 1.91562 1.91523 1.91108 1.85536 1.90356 1.86638 1.85683 1.96461 1.96644 1.90027 1.94139 1.94017 1.93833 1.88093 1.88036 1.87994 2.02193 2.09570 2.16555 2.03477 2.02885 2.21956 2.04097 2.02608 2.21613 -3.08790 1.06632 -0.96240 3.12437 -0.01995 3.13767 -0.00107 3.14080 -0.00057 -3.13720 0.00144 3.14107 -0.00025 3.14073 -0.00113 -3.13979 0.00158 -3.09937 -0.97243 1.05376 1.01060 3.13754 -1.11945 -1.01201 1.11493 3.14112 -1.15095 0.91751 3.07456 1.02103 3.08948 -1.03665 3.02449 -1.19024 0.96681 3.13714 1.04099 -1.05185 1.01679 -1.07936 3.11098 -1.01341 -3.10956 1.08078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000208 0.000042 0.007560 0.001884 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.792666e-07 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 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 10 12 13 9 11 11 13 11 12 12 13 8 9 14 15 10 16 17 18 19 20 21 22 1.8005 1.7972 1.9112 1.7854 1.3758 1.3447 1.3753 1.3489 1.3557 1.3622 1.547 1.5362 1.1083 1.1094 1.5433 1.1086 1.108 1.1017 1.101 1.1048 1.1064 1.1061 -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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 A34 A35 A36 A37 9 11 11 12 8 8 8 9 9 14 7 7 7 10 10 16 3 3 3 7 7 18 8 8 8 20 20 21 3 3 4 1 1 5 2 2 4 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 11 13 12 13 9 14 15 14 15 15 10 16 17 16 17 17 7 18 19 18 19 19 20 21 22 21 22 22 4 5 5 5 6 6 4 6 6 100.8716 114.5553 114.3582 112.8966 114.6103 109.9068 108.9278 110.0544 106.826 106.1235 112.3032 109.0713 109.7574 109.7275 109.492 106.3095 109.0699 106.9295 106.3971 112.5655 112.6616 108.8774 111.2321 111.1755 111.059 107.7631 107.7312 107.7125 115.8629 120.066 124.071 116.5937 116.2514 127.1548 116.9441 116.0917 126.964 -DE/DX = 0.0002|-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|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 9 9 13 13 11 11 12 12 11 11 13 13 12 12 9 9 9 14 14 14 15 15 15 8 8 8 14 14 14 15 15 15 7 7 7 16 16 16 17 17 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 11 11 11 11 13 13 11 11 12 12 12 12 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 7 18 19 4 5 3 5 2 6 3 4 1 6 1 5 2 4 10 16 17 10 16 17 10 16 17 3 18 19 3 18 19 3 18 19 20 21 22 20 21 22 20 21 -176.843 61.1761 -55.0624 179.0485 -1.0587 179.7751 -0.113 179.8957 0.0466 -179.8058 0.0778 179.9556 0.0318 179.987 -0.0891 -179.8041 0.0461 -177.5697 -55.7099 60.3875 57.8877 179.7475 -64.1551 -57.9881 63.8717 179.9691 -65.9663 52.543 176.1287 58.4982 177.0075 -59.4068 173.2856 -68.2051 55.3805 179.7723 59.6727 -60.2468 58.287 -61.8125 178.268 -58.0342 -178.1338 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.06599999999992 AuxInfo=1/0/N:10,8,7,9,12,13,11,1,2,6,5,4,3/E:(5,6)(8,9)(11,12)/CRV:5.3,6.3,7.3,10.2,11.2,12.2/rA:22ClClSN2N2N2CCCCC3C3C3HHHHHHHHH/rB:;;;;;;s7;s3s7;s8;s3s4s5;s1s5s6;s2s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.202022 0.000000 5.265551 5.265643 0.000000 4.388830 2.603792 2.668704 0.000000 2.603770 4.388901 2.668635 2.399541 0.000000 2.603592 2.603661 4.461761 2.399472 2.399490 0.000000 6.567641 7.871571 2.794245 5.303114 4.408875 6.654767 0.000000 7.638120 8.125789 3.270752 5.652518 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5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74385 1.22399 0.97495 1.00892 1.10426 0.89050 1.80264 1.78478 1.80090 0.22646 0.22787 0.22724 0.93182 0.70431 0.90210 0.89423 0.53563 0.91615 0.74385 1.22399 0.97496 1.00895 1.10456 0.89143 1.79517 1.79238 1.80072 0.22705 0.22725 0.22725 0.83678 0.80145 0.89977 0.74292 0.68635 0.91167 0.74105 1.22733 0.97788 1.00729 1.08779 0.83708 1.78945 1.80118 1.80568 0.21167 0.20979 0.20960 0.59294 0.74405 0.79410 0.27708 0.58017 0.77330 1.15973 0.83028 0.89415 0.70489 0.93752 1.13480 0.87865 -0.13326 0.22221 0.24806 1.15971 0.83028 0.89153 0.69744 1.01446 1.05400 0.88871 0.02873 0.05981 0.26402 1.15972 0.83032 0.89266 0.69260 1.13349 0.92047 0.89880 0.22649 -0.15410 0.27391 1.17426 0.81422 0.72440 0.60884 0.84455 0.90295 0.92623 0.03603 0.14671 0.18383 1.17425 0.81431 0.72653 0.58669 0.87227 0.89215 0.91430 0.04386 0.13919 0.17866 1.17425 0.81417 0.71990 0.77229 0.88851 0.86701 0.92922 0.09717 0.16853 0.26278 1.17421 0.81435 0.72638 0.67244 0.87443 0.92537 0.92467 0.12514 0.22753 0.22218 1.17436 0.81414 0.78130 0.48385 0.91590 0.88479 0.78326 0.03811 0.20980 0.22045 1.17432 0.81419 0.78584 0.44866 0.90121 0.87698 0.80782 0.22819 0.03097 0.21598 1.17432 0.81419 0.78442 0.45135 0.88821 0.88847 0.81003 0.16223 0.10953 0.21410 0.51561 0.26768 0.51532 0.26837 0.51833 0.28190 0.51834 0.26085 0.51259 0.21478 0.51100 0.18435 0.51521 0.26096 0.51537 0.27632 0.51508 0.27158 2.9101 1.2478 0.4918 3.2043 -97.6588 -102.1891 -96.6274 2.7196 2.2661 -0.3475 1.1663 -3.3640 2.1977 2.7196 2.2661 -0.3475 101.6491 11.7068 3.8020 17.5259 -2.3808 -5.0206 15.1864 1.1756 3.3226 1.1715 -5499.0750 -1364.2345 -207.0363 45.0484 67.2421 -5.2285 -5.5935 41.2119 -5.6857 -1085.0140 -916.3671 -264.2055 -6.5567 12.6059 2.8015 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.06599999999992 AuxInfo=1/0/N:10,8,7,9,12,13,11,1,2,6,5,4,3/E:(5,6)(8,9)(11,12)/CRV:5.3,6.3,7.3,10.2,11.2,12.2/rA:22ClClSN2N2N2CCCCC3C3C3HHHHHHHHH/rB:;;;;;;s7;s3s7;s8;s3s4s5;s1s5s6;s2s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.372110 0.000000 5.429817 5.363587 0.000000 4.504391 2.688521 2.687653 0.000000 2.689933 4.503533 2.745851 2.429908 0.000000 2.690602 2.690547 4.525031 2.422099 2.422066 0.000000 6.676229 8.099493 2.816200 5.413397 4.447731 6.769684 0.000000 7.588965 8.562141 3.322460 5.917162 5.281624 7.479793 1.547016 0.000000 5.187041 6.796801 1.911208 4.152418 2.917015 5.269512 1.536166 2.594688 0.000000 9.034973 9.997472 4.709736 7.355101 6.767659 8.989597 2.566562 1.543311 3.957337 0.000000 3.950507 3.949607 1.785406 1.375789 1.375346 2.740357 4.222251 4.873157 2.850887 6.346802 0.000000 1.800528 3.921690 3.960048 2.703882 1.348855 1.355741 5.790576 6.604776 4.257069 8.103242 2.289378 0.000000 3.927974 1.797213 3.920385 1.344659 2.706385 1.362206 6.509581 7.086390 5.122774 8.564100 2.288774 2.265106 0.000000 7.203698 8.214989 2.972600 5.561380 4.884903 7.093305 1.108326 2.188437 2.180793 2.800597 4.492075 6.210745 6.717606 0.000000 6.850307 8.920766 3.789377 6.260687 4.941186 7.343921 1.109396 2.176567 2.139437 2.786462 4.982972 6.236077 7.254850 1.772589 0.000000 7.330375 8.661072 3.705583 6.080846 5.229437 7.415460 2.177870 1.108636 2.810136 2.183106 4.996575 6.487956 7.143613 3.097788 2.525780 0.000000 7.679350 7.942518 2.875251 5.369062 5.192328 7.182126 2.186248 1.107968 2.856361 2.179571 4.520470 6.479817 6.609734 2.551654 3.095473 1.773856 0.000000 4.789334 6.855201 2.468377 4.318070 2.785728 5.129336 2.207393 2.837149 1.101748 4.273041 3.000307 4.037819 5.141205 3.115380 2.561104 2.603380 3.160534 0.000000 4.703109 6.779024 2.460267 4.253326 2.701775 5.041841 2.208001 3.556104 1.100991 4.769497 2.935293 3.948611 5.063110 2.552856 2.477746 3.811862 3.880322 1.791915 0.000000 9.739136 10.457039 5.336745 7.884091 7.456026 9.589221 3.529901 2.199368 4.784204 1.104762 6.965957 8.764537 9.103873 3.818386 3.801053 2.528044 2.522486 4.959969 5.692401 0.000000 9.193220 10.695722 5.374278 8.022892 7.130145 9.455691 2.832481 2.199872 4.260489 1.106372 6.902507 8.455137 9.167648 3.158021 2.597357 2.550607 3.107669 4.495444 4.934564 1.786154 0.000000 9.469778 10.112770 4.830183 7.488376 7.096953 9.266474 2.835121 2.198224 4.286342 1.106139 6.557996 8.442838 8.749229 2.616348 3.154674 3.109227 2.545721 4.837208 4.982613 1.785603 1.786691 0.000000 0.8091573 0.2337845 0.1846844 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= 160 161 161 161 161 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 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 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= 5886 NPrTT= 28263 LenC2= 4947 LenP2D= 15477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.43D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 159 159 160 160 160 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1753.40268607749 -1753.39771625213 0.004969825363 -1753.68178906208 -0.284072809951 -1753.68686322670 -0.005074164616 -1753.70917636275 -0.022313136052 -1753.70983046862 -0.000654105872 -1753.70996096585 -0.000130497227 -1753.70998190006 -0.000020934214 -1753.71016473441 -0.000182834347 -1753.71016458075 0.000000153662 -1753.71016480110 -0.000000220348 -1753.71016495553 -0.000000154432 -1753.71016500667 -0.000000051146 -1753.71016500719 -0.000000000521 -1753.71016500725 -0.000000000060 -1753.71016500726 -0.000000000004 -1753.71016501 16 1.749110450148e+03 -6.243171937457e+03 1.691517498547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14493998e+00 4.90906355e-01 1.93488646e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 16 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.013518482 0.040895575 0.003977145 -0.027984990 -0.031345630 0.005697002 -0.000161258 -0.031483729 -0.010475645 -0.008044425 -0.015072823 -0.000744085 -0.006805642 0.019154306 0.003343703 -0.012080443 0.004026404 0.003508851 -0.003651336 -0.010161562 -0.001512798 0.002999821 0.001849053 -0.001546151 0.009495776 0.031967894 0.006489831 0.004131711 -0.002473580 0.001870498 0.040790225 -0.005201272 -0.007871577 0.006954736 -0.011437616 -0.000525714 0.011221680 0.006065134 -0.005103224 0.001983814 0.000300061 -0.006900688 0.000685838 0.006147287 0.002928410 -0.003998640 -0.000882861 0.006988286 -0.005760712 -0.005715355 -0.002373474 -0.002909782 -0.001151284 0.004902094 -0.005516542 0.002955379 -0.000952834 0.005168174 -0.004790636 0.002268077 0.003925832 0.005955918 0.002698310 0.003074645 0.000399340 -0.006666017 0.040895575 0.012043886 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1753.72974590047 -1753.72977525449 -0.000029354026 -1753.72977486482 0.000000389674 -1753.72977550282 -0.000000637998 -1753.72977554766 -0.000000044841 -1753.72977555990 -0.000000012248 -1753.72977556021 -0.000000000308 -1753.72977556021 0.000000000005 -1753.72977556021 -0.000000000004 -1753.72977556 9 1.748143981469e+03 -6.198269068600e+03 1.669691709074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.733420 -100.731494 -88.131190 -14.057680 -14.057574 -14.056255 -10.063572 -10.062215 -10.044705 -9.949933 -9.919991 -9.907522 -9.893370 -9.212386 -9.210449 -7.732484 -7.038514 -7.036626 -7.024973 -7.023096 -7.023040 -7.021094 -5.755462 -5.749583 -5.743050 -1.001969 -0.892999 -0.887729 -0.797515 -0.795477 -0.770344 -0.725960 -0.672972 -0.630309 -0.617792 -0.575673 -0.556514 -0.532063 -0.481111 -0.459632 -0.441149 -0.422241 -0.420353 -0.402742 -0.391739 -0.370510 -0.362646 -0.358553 -0.347606 -0.343077 -0.320322 -0.315660 -0.302280 -0.298497 -0.294621 -0.291590 -0.290606 -0.284330 -0.258754 -0.256038 -0.241578 -0.115496 -0.113691 -0.055168 -0.029164 -0.011527 0.015692 0.017746 0.076982 0.094129 0.107981 0.120319 0.132759 0.139664 0.143285 0.156342 0.159679 0.169684 0.171747 0.187074 0.195083 0.206732 0.209549 0.214481 0.225209 0.244766 0.249972 0.261351 0.277189 0.279443 0.296187 0.309646 0.312433 0.316003 0.322294 0.333505 0.339267 0.354185 0.362156 0.370835 0.386197 0.409007 0.420131 0.443821 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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 S 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74387 1.22397 0.97524 1.00928 1.10318 0.90247 1.80283 1.78464 1.79942 0.22683 0.22850 0.22770 0.92974 0.69459 0.87911 0.92230 0.59957 0.90458 0.74387 1.22396 0.97523 1.00934 1.10358 0.90292 1.79271 1.79315 1.80101 0.22769 0.22770 0.22753 0.79982 0.80472 0.89984 0.73675 0.74930 0.93108 0.74109 1.22727 0.97874 1.00671 1.09498 0.84824 1.78914 1.79783 1.80743 0.21173 0.21061 0.20942 0.58756 0.69672 0.81436 0.28160 0.54650 0.83396 1.15975 0.83030 0.89130 0.72108 0.92202 1.11013 0.90114 -0.16145 0.24731 0.27621 1.15973 0.83031 0.88825 0.71930 1.02799 1.02055 0.89053 0.01954 0.08510 0.26065 1.15978 0.83029 0.89449 0.71429 1.13041 0.90834 0.88914 0.21171 -0.11273 0.24825 1.17429 0.81424 0.72212 0.63033 0.84100 0.90817 0.91011 0.03608 0.17519 0.15510 1.17430 0.81432 0.72510 0.60517 0.86407 0.89752 0.89158 0.05122 0.15643 0.15318 1.17439 0.81412 0.72526 0.78000 0.87285 0.79481 0.95496 0.09094 0.13702 0.29916 1.17426 0.81438 0.72484 0.68681 0.86424 0.91976 0.91830 0.12936 0.22430 0.22389 1.17447 0.81418 0.78365 0.49840 0.90729 0.85286 0.77995 0.02884 0.19347 0.23352 1.17443 0.81424 0.77765 0.49420 0.88959 0.84151 0.79434 0.22887 0.04080 0.19648 1.17442 0.81426 0.77697 0.49121 0.86974 0.85793 0.79885 0.14046 0.12584 0.21378 0.51065 0.27299 0.50995 0.27208 0.51319 0.28800 0.51328 0.27290 0.50801 0.20930 0.50840 0.19473 0.51064 0.26611 0.51039 0.28100 0.51035 0.27704 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 Cl S N N N C C C C C C C H H H H H H H H H 0.042186 0.049779 0.316110 0.102203 0.098040 0.126037 -0.366634 -0.332890 -0.643501 -0.680133 -0.266624 -0.252104 -0.263470 0.216364 0.217980 0.198816 0.213819 0.282682 0.296876 0.223249 0.208610 0.212606 0.00000 1.68606957e+00 4.71094159e-01 4.78646986e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2856 1.1974 0.1217 4.4514 -98.7595 -103.0742 -97.4613 2.4588 1.0603 -2.4192 1.0055 -3.3092 2.3037 2.4588 1.0603 -2.4192 136.0734 18.6540 -7.0318 27.1015 1.2038 -6.0136 20.6668 4.9625 -0.3918 1.9435 -5746.5136 -1344.2656 -274.8322 12.3582 12.7049 -34.8839 -164.0932 -21.5903 -165.4715 -1140.7823 -977.8461 -271.0981 -56.3418 -9.3818 -13.5195 0 -1753.7297756 7.455E-9 6.573E-5 0.7475731,-2.4603201,1.7127469,1.8280335,0.7882905,-1.7985905 C01 [X(C7H9Cl2N3S1)] 1.6860696 0.4710942 0.0478647 @ -0.000013704 0.000085257 0.000003743 -0.000055344 -0.000071605 0.000051089 0.000031984 -0.000050226 -0.000002326 -0.000017620 -0.000185873 0.000067801 0.000093740 0.000099694 -0.000018323 -0.000089832 0.000067683 0.000067741 0.000078803 -0.000035713 0.000002274 0.000061387 0.000026563 -0.000022955 0.000036580 0.000009078 0.000022045 -0.000027682 -0.000016773 -0.000000680 -0.000122351 0.000102242 -0.000006411 -0.000014222 -0.000216268 0.000077433 0.000100504 0.000147332 -0.000220040 -0.000035930 -0.000008109 0.000014961 0.000031253 0.000067802 -0.000001330 -0.000016833 -0.000009678 0.000024691 -0.000026670 -0.000032469 -0.000001052 0.000022580 0.000013435 -0.000030636 -0.000011344 0.000002186 -0.000007393 -0.000000372 -0.000009270 0.000011308 -0.000020674 0.000020555 -0.000009917 -0.000004253 -0.000005843 -0.000022023 229.06599999999992 AuxInfo=1/0/N:10,8,7,9,12,13,11,1,2,6,5,4,3/E:(5,6)(8,9)(11,12)/CRV:5.3,6.3,7.3,10.2,11.2,12.2/rA:22ClClSN2N2N2CCCCC3C3C3HHHHHHHHH/rB:;;;;;;s7;s3s7;s8;s3s4s5;s1s5s6;s2s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000035637 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H9Cl2N3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 229.06599999999992 0 1 AuxInfo=1/0/N:10,8,7,9,12,13,11,1,2,6,5,4,3/E:(5,6)(8,9)(11,12)/CRV:5.3,6.3,7.3,10.2,11.2,12.2/rA:22ClClSN2N2N2CCCCC3C3C3HHHHHHHHH/rB:;;;;;;s7;s3s7;s8;s3s4s5;s1s5s6;s2s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16441.inp" -scrdir="/scratch/" chk=000035637-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 000035637 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 32 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 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 3 3 0 2 2 2 0 0 0 0 0 0 0 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| 0.000242 0.000067 0.107452 0.034359 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.279126e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1026.7036123863 172 384 172 61 61 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 0 229.06599999999992 AuxInfo=1/0/N:10,8,7,9,12,13,11,1,2,6,5,4,3/E:(5,6)(8,9)(11,12)/CRV:5.3,6.3,7.3,10.2,11.2,12.2/rA:22ClClSN2N2N2CCCCC3C3C3HHHHHHHHH/rB:;;;;;;s7;s3s7;s8;s3s4s5;s1s5s6;s2s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.372110 0.000000 5.429816 5.363587 0.000000 4.504391 2.688522 2.687653 0.000000 2.689932 4.503533 2.745851 2.429908 0.000000 2.690602 2.690546 4.525031 2.422099 2.422066 0.000000 6.676228 8.099493 2.816200 5.413397 4.447730 6.769684 0.000000 7.588965 8.562141 3.322460 5.917162 5.281624 7.479793 1.547016 0.000000 5.187041 6.796802 1.911208 4.152418 2.917015 5.269512 1.536165 2.594687 0.000000 9.034972 9.997473 4.709736 7.355101 6.767659 8.989597 2.566562 1.543311 3.957337 0.000000 3.950507 3.949607 1.785406 1.375789 1.375346 2.740357 4.222251 4.873157 2.850888 6.346802 0.000000 1.800528 3.921690 3.960048 2.703883 1.348855 1.355741 5.790576 6.604776 4.257070 8.103242 2.289379 0.000000 3.927974 1.797213 3.920385 1.344660 2.706385 1.362205 6.509580 7.086391 5.122774 8.564101 2.288774 2.265106 0.000000 7.203698 8.214990 2.972600 5.561380 4.884903 7.093306 1.108326 2.188436 2.180793 2.800597 4.492076 6.210746 6.717607 0.000000 6.850307 8.920766 3.789377 6.260687 4.941186 7.343922 1.109396 2.176566 2.139437 2.786462 4.982973 6.236077 7.254850 1.772589 0.000000 7.330374 8.661072 3.705583 6.080845 5.229436 7.415460 2.177870 1.108637 2.810136 2.183106 4.996574 6.487955 7.143613 3.097788 2.525780 0.000000 7.679349 7.942517 2.875251 5.369062 5.192327 7.182126 2.186248 1.107969 2.856361 2.179572 4.520470 6.479817 6.609734 2.551655 3.095474 1.773856 0.000000 4.789333 6.855201 2.468377 4.318069 2.785727 5.129336 2.207393 2.837149 1.101749 4.273041 3.000306 4.037819 5.141205 3.115381 2.561105 2.603380 3.160534 0.000000 4.703109 6.779024 2.460266 4.253325 2.701775 5.041841 2.208000 3.556104 1.100991 4.769497 2.935293 3.948612 5.063109 2.552857 2.477746 3.811862 3.880321 1.791915 0.000000 9.739136 10.457040 5.336745 7.884091 7.456026 9.589221 3.529901 2.199368 4.784203 1.104762 6.965958 8.764537 9.103874 3.818386 3.801052 2.528045 2.522487 4.959969 5.692401 0.000000 9.193220 10.695723 5.374278 8.022892 7.130145 9.455691 2.832482 2.199872 4.260489 1.106372 6.902508 8.455138 9.167648 3.158021 2.597357 2.550607 3.107670 4.495444 4.934564 1.786153 0.000000 9.469778 10.112771 4.830183 7.488375 7.096953 9.266475 2.835121 2.198223 4.286342 1.106139 6.557997 8.442839 8.749230 2.616348 3.154674 3.109228 2.545722 4.837209 4.982613 1.785602 1.786691 0.000000 C7H9Cl2N3S 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 0 229.06599999999992 AuxInfo=1/0/N:10,8,7,9,12,13,11,1,2,6,5,4,3/E:(5,6)(8,9)(11,12)/CRV:5.3,6.3,7.3,10.2,11.2,12.2/rA:22ClClSN2N2N2CCCCC3C3C3HHHHHHHHH/rB:;;;;;;s7;s3s7;s8;s3s4s5;s1s5s6;s2s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.8091574 0.2337845 0.1846844 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= 5886 NPrTT= 28263 LenC2= 4947 LenP2D= 15477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.43D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 158 159 160 160 160 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1753.43266200166 -1753.39259910858 0.040062893075 -1753.69144409423 -0.298844985654 -1753.69740802223 -0.005963928000 -1753.72848019738 -0.031072175142 -1753.72951427862 -0.001034081241 -1753.72968882711 -0.000174548496 -1753.72972307932 -0.000034252203 -1753.72972458530 -0.000001505980 -1753.72973921454 -0.000014629241 -1753.72973937121 -0.000000156677 -1753.72973917806 0.000000193150 -1753.72973943927 -0.000000261209 -1753.72973944664 -0.000000007368 -1753.72973944689 -0.000000000251 -1753.72973944697 -0.000000000074 -1753.72973944696 0.000000000010 -1753.72973945 17 1.748144155361e+03 -6.198269516332e+03 1.669692009138e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383343. IVT= 109690 IEndB= 109690 NGot= 939524096 MDV= 828729526 LenX= 828729526 LenY= 828699501 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= 14878 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280443. 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= 14878 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= 9.81D-15 1.45D-09 XBig12= 4.15D+02 1.43D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.81D-15 1.45D-09 XBig12= 1.75D+02 2.67D+00. 66 vectors produced by pass 2 Test12= 9.81D-15 1.45D-09 XBig12= 1.36D+00 2.18D-01. 66 vectors produced by pass 3 Test12= 9.81D-15 1.45D-09 XBig12= 3.00D-03 7.83D-03. 46 vectors produced by pass 4 Test12= 9.81D-15 1.45D-09 XBig12= 7.01D-07 7.06D-05. 13 vectors produced by pass 5 Test12= 9.81D-15 1.45D-09 XBig12= 7.80D-11 1.76D-06. 2 vectors produced by pass 6 Test12= 9.81D-15 1.45D-09 XBig12= 4.66D-14 5.73D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 325 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.081 5.315 149.795 -6.395 0.482 70.077 353.643 1.366 307.754 -18.839 4.652 110.348 (Enter /mnt/data/applications/G09/g09/l716.exe) PT763.200S Fri May 5 12:33:43 2017 -100.73342 -100.73149 -88.13118 -14.05768 -14.05757 -14.05625 -10.06357 -10.06221 -10.04470 -9.94993 -9.91999 -9.90752 -9.89337 -9.21238 -9.21045 -7.73247 -7.03851 -7.03662 -7.02497 -7.02309 -7.02304 -7.02110 -5.75545 -5.74957 -5.74304 -1.00197 -0.89300 -0.88773 -0.79751 -0.79547 -0.77034 -0.72596 -0.67297 -0.63031 -0.61779 -0.57567 -0.55651 -0.53206 -0.48111 -0.45963 -0.44115 -0.42224 -0.42035 -0.40274 -0.39174 -0.37051 -0.36264 -0.35855 -0.34760 -0.34308 -0.32032 -0.31566 -0.30228 -0.29850 -0.29462 -0.29159 -0.29060 -0.28433 -0.25875 -0.25604 -0.24157 -0.11549 -0.11369 -0.05517 -0.02916 -0.01152 0.01570 0.01775 0.07698 0.09413 0.10798 0.12033 0.13276 0.13967 0.14328 0.15634 0.15968 0.16969 0.17176 0.18708 0.19509 0.20673 0.20955 0.21448 0.22520 0.24477 0.24997 0.26135 0.27719 0.27945 0.29619 0.30965 0.31243 0.31601 0.32228 0.33350 0.33927 0.35418 0.36218 0.37084 0.38621 0.40901 0.42013 0.44384 0.45080 0.47039 0.49861 0.52626 0.53211 0.54367 0.55737 0.56306 0.56836 0.58854 0.60369 0.63341 0.65976 0.67852 0.68822 0.69538 0.70302 0.70686 0.72216 0.72860 0.75592 0.79079 0.83974 0.84705 0.88754 0.91592 0.94027 0.96525 0.98730 1.01800 1.03968 1.06265 1.09112 1.09577 1.10346 1.11734 1.16517 1.20225 1.23870 1.29698 1.34911 1.37913 1.41093 5.09462 5.11392 5.25451 5.84194 5.85504 5.86278 5.87222 5.87588 5.88314 7.40438 8.75810 8.85963 22.36096 22.37727 22.38889 22.47671 22.56880 22.62592 22.64795 31.42810 31.45841 31.48352 191.66564 217.65129 217.77332 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 Cl S N N N C C C C C C C H H H H H H H H H 0.042203 0.049805 0.316142 0.102218 0.098026 0.126034 -0.366542 -0.332906 -0.643503 -0.680093 -0.266623 -0.252104 -0.263534 0.216332 0.217965 0.198804 0.213811 0.282668 0.296870 0.223240 0.208595 0.212593 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl S N N N C C C C C C C 0.042203 0.049805 0.316142 0.102218 0.098026 0.126034 0.067756 0.079709 -0.063966 -0.035664 -0.266623 -0.252104 -0.263534 0.00000 1.69456359e+00 4.33228638e-01 -8.90219441e-02 2.09081086e+02 5.31515413e+00 1.49794502e+02 -6.39461099e+00 4.81922174e-01 7.00770380e+01 -6.6373 -3.1229 -0.0018 -0.0006 0.0025 2.0975 14.0903 43.0433 53.5031 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 14.0699 43.0018 53.4383 86.0205 111.3288 132.6163 151.7192 164.0227 183.5230 218.9359 220.9943 241.0093 267.2040 369.7069 426.3246 429.0021 462.8969 497.4178 613.1833 616.1272 621.8782 739.1234 782.6913 783.4960 783.9701 804.1142 870.0567 880.8840 920.0040 1015.4979 1064.5561 1070.4918 1110.6594 1149.4652 1183.3170 1190.8708 1222.1900 1228.9252 1240.0299 1281.8861 1295.5266 1308.9703 1359.1234 1382.7477 1392.3265 1434.0958 1443.7889 1457.3197 1472.7381 1478.4368 1484.7746 2971.0344 2976.5990 2979.8631 3012.8042 3036.7873 3047.0896 3072.8047 3079.7707 3122.2900 4.8861 4.0282 2.1679 3.1107 4.0183 15.4192 14.2841 12.8650 8.0318 4.1824 1.6508 1.7917 2.9232 17.9652 15.6573 7.6542 5.9396 5.8152 4.0782 10.9299 12.2689 1.1782 11.2005 13.7518 12.5807 1.7249 1.4000 12.6343 1.3579 2.6559 1.8514 1.3632 2.1320 10.4971 7.9702 1.5462 6.6945 1.5283 6.0549 1.2165 1.2417 1.2350 1.5796 11.4332 1.2137 1.2579 4.8573 1.0777 1.0588 1.0431 1.0766 1.0591 1.0378 1.0598 1.0979 1.0894 1.0712 1.1009 1.0992 1.1084 0.0006 0.0044 0.0036 0.0136 0.0293 0.1598 0.1937 0.2039 0.1594 0.1181 0.0475 0.0613 0.1230 1.4468 1.6767 0.8300 0.7499 0.8477 0.9034 2.4446 2.7955 0.3792 4.0427 4.9738 4.5557 0.6571 0.6244 5.7762 0.6772 1.6137 1.2362 0.9204 1.5495 8.1717 6.5754 1.2920 5.8917 1.3599 5.4855 1.1778 1.2279 1.2467 1.7192 12.8797 1.3863 1.5242 5.9656 1.3485 1.3530 1.3433 1.3984 5.5081 5.4174 5.5447 5.8717 5.9191 5.8602 6.1247 6.1429 6.3662 0.0880 0.4046 0.1474 0.7845 0.4528 0.0481 0.0037 0.0185 0.7475 1.5373 0.3617 0.8530 0.2123 3.6530 7.1916 0.7720 0.6881 5.2423 3.8422 0.5059 0.0237 10.7699 138.7972 179.3230 3.1667 0.3485 8.0545 6.4860 10.8760 6.1868 5.8201 3.2405 3.6138 94.4209 263.0346 7.6990 114.9311 10.6100 20.5126 2.7358 8.2920 6.3646 4.3173 571.1095 13.3381 254.7086 760.0533 2.5677 3.3622 14.1385 16.8201 3.1674 32.1927 67.9104 2.5784 10.5257 16.2114 71.5471 42.0411 10.1662 17 17 16 7 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