Gaussian 09 GINC-KIMIK2131 CBGUSER 000070642 EM64L-G09RevD.01 9-Jun-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 150.11309999999997 0 1 AuxInfo=1/0/N:11,12,10,8,6,7,5,3,9,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23ONC3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s3;s4;s1s7;s8s9;s5;s1;s6;s2;s7;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17569.inp" -scrdir="/scratch/" chk=000070642.chk nprocshared=8 mem=31GB #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 000070642 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R23 R24 1 1 2 2 2 3 3 3 4 5 5 6 7 7 8 8 9 10 11 11 11 12 12 12 9 12 4 5 14 4 6 7 8 6 11 13 9 15 10 16 10 17 18 19 20 21 22 23 1.3629 1.4259 1.3768 1.3691 1.0109 1.3964 1.4229 1.4091 1.3995 1.3759 1.4745 1.0817 1.3995 1.0833 1.3979 1.0848 1.3935 1.0875 1.0948 1.0948 1.0948 1.0951 1.0954 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 9 4 4 5 4 4 6 2 2 3 2 2 6 3 3 5 3 3 9 4 4 10 1 1 7 8 8 9 5 5 5 18 18 19 1 1 1 21 21 22 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 5 14 14 6 7 7 3 8 8 6 11 11 5 13 13 9 15 15 10 16 16 7 10 10 9 17 17 18 19 20 19 20 20 21 22 23 22 23 23 117.0037 110.1706 124.7209 125.1085 107.0716 118.7622 134.1662 107.1138 130.2148 122.6715 107.9296 121.3051 130.7653 107.7144 126.6673 125.6183 119.2041 116.7186 124.0772 117.5434 121.4673 120.9893 119.5355 119.6805 120.7839 121.0348 119.0513 119.9138 110.7249 111.1634 110.7189 107.8789 108.3648 107.871 107.1397 111.6153 111.6115 106.8822 106.8807 112.3375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 12 12 9 9 9 5 5 14 14 4 4 14 14 6 6 7 7 4 4 7 7 4 4 6 6 2 2 3 3 2 2 11 11 2 2 2 6 6 6 3 3 15 15 4 4 16 16 1 1 7 7 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 12 12 12 4 4 4 4 5 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 11 11 11 11 11 11 9 9 9 9 10 10 10 10 10 10 10 10 7 10 21 22 23 3 8 3 8 6 11 6 11 2 8 2 8 5 13 5 13 9 15 9 15 10 16 10 16 3 13 3 13 18 19 20 18 19 20 1 10 1 10 9 17 9 17 8 17 8 17 0.0859 179.9953 179.9588 63.2737 -63.3598 0.0087 -179.994 179.9944 -0.0084 -0.0217 -179.9912 179.9927 0.0232 0.0072 -179.9903 -179.9923 0.0103 -0.0203 179.9859 179.979 -0.0148 -0.0097 179.9876 179.991 -0.0117 179.9929 0.0084 -0.0103 -179.9947 0.0256 -179.9805 179.9913 -0.0149 60.1471 -179.9542 -60.0696 -119.8146 0.084 119.9687 179.9182 0.0098 -0.0789 -179.9872 0.01 -179.9756 179.9945 0.0089 -179.9184 0.0671 -0.0101 179.9754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 138 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4189 LenP2D= 14771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.89D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01103 0.01349 0.01701 0.01943 0.02010 0.02032 0.02043 0.02055 0.02081 0.02100 0.02106 0.02132 0.02137 0.02149 0.02182 0.02212 0.07248 0.07485 0.10212 0.10645 0.13675 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16025 0.16130 0.16482 0.21446 0.22477 0.23582 0.23936 0.24122 0.24736 0.25000 0.28925 0.34108 0.34184 0.34200 0.34250 0.34260 0.34267 0.35106 0.35285 0.35438 0.35773 0.35844 0.37850 0.39121 0.40166 0.41899 0.44301 0.45298 0.45758 0.45846 0.46289 0.46950 0.49134 0.49844 0.54754 RFO step: Lambda=-9.73593051D-06. 1 2 3 0.00099563 0.00000194 0.00000000 0.00000125 0.00000077 0.00000077 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2.66455 2.75462 2.65315 2.65806 1.92334 2.71908 2.73722 2.68816 2.66862 2.64215 2.83955 2.05800 2.66560 2.06781 2.65611 2.07078 2.69994 2.06757 2.09355 2.08248 2.09354 2.07997 2.09587 2.09588 2.04592 1.91479 2.18721 2.18119 1.86607 2.08604 2.33107 1.86940 2.28556 2.12823 1.89072 2.11604 2.27643 1.88381 2.21595 2.18342 2.06368 2.09650 2.12301 2.05811 2.12751 2.09757 2.17117 1.99048 2.12154 2.10877 2.11384 2.06057 1.95455 1.91959 1.95456 1.87773 1.87626 1.87773 1.84157 1.94695 1.94696 1.91211 1.91209 1.90317 0.00052 -3.14111 3.14117 1.06615 -1.06701 0.00002 -3.14158 3.14150 -0.00010 -0.00001 -3.14149 -3.14149 0.00021 -0.00002 3.14158 -3.14158 0.00002 0.00002 -3.14159 3.14157 -0.00004 -0.00002 3.14158 -3.14157 0.00004 -3.14159 -0.00002 -0.00001 3.14157 -0.00001 -3.14159 3.14146 -0.00013 1.05549 -3.14073 -1.05375 -2.08596 0.00100 2.08798 3.14157 0.00001 -0.00003 3.14159 -0.00001 3.14156 -3.14158 -0.00001 -3.14156 0.00006 0.00001 -3.14156 0.00147 0.00107 -0.00050 -0.00030 -0.00006 -0.00057 -0.00035 0.00011 0.00006 -0.00014 -0.00019 -0.00003 -0.00010 -0.00024 -0.00017 -0.00007 -0.00019 -0.00007 -0.00016 -0.00009 -0.00016 -0.00019 -0.00022 -0.00022 -0.00011 -0.00002 0.00005 -0.00003 -0.00001 0.00000 0.00002 0.00015 -0.00023 0.00008 -0.00008 -0.00001 0.00009 -0.00004 -0.00002 0.00006 -0.00008 -0.00009 0.00017 -0.00001 -0.00011 0.00012 0.00020 -0.00028 0.00008 -0.00007 0.00021 -0.00013 -0.00003 0.00008 -0.00003 -0.00003 0.00003 -0.00003 -0.00031 -0.00013 -0.00013 0.00013 0.00013 0.00030 0.00000 0.00000 0.00000 0.00010 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00249 0.00277 -0.00086 -0.00049 -0.00022 -0.00126 -0.00118 -0.00062 -0.00050 -0.00141 -0.00087 -0.00023 -0.00104 -0.00079 -0.00066 -0.00024 -0.00027 -0.00042 -0.00037 -0.00003 -0.00037 -0.00079 -0.00033 -0.00033 -0.00141 0.00006 0.00038 -0.00045 -0.00010 0.00016 -0.00006 -0.00002 -0.00008 0.00011 -0.00042 0.00009 0.00033 0.00049 -0.00013 -0.00036 -0.00037 0.00111 -0.00074 0.00012 -0.00029 0.00017 0.00055 -0.00115 0.00061 -0.00063 0.00208 -0.00145 -0.00015 -0.00063 -0.00015 0.00034 0.00031 0.00035 0.00057 -0.00082 -0.00081 0.00101 0.00101 -0.00082 -0.00006 -0.00004 0.00004 -0.00108 0.00117 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00009 -0.00001 -0.00009 0.00006 -0.00003 -0.00012 0.00002 0.00000 0.00004 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00001 0.00188 0.00142 -0.00047 0.00002 0.00006 -0.00029 0.00006 0.00082 0.00066 0.00088 0.00019 0.00014 0.00029 0.00000 0.00003 0.00003 0.00004 0.00011 -0.00020 -0.00022 -0.00020 -0.00007 -0.00041 -0.00041 -0.00088 -0.00024 0.00014 0.00011 0.00002 -0.00011 0.00009 0.00050 -0.00086 0.00036 0.00013 -0.00022 0.00009 -0.00040 -0.00013 0.00053 -0.00041 -0.00101 0.00142 -0.00020 -0.00052 0.00072 0.00033 -0.00082 0.00049 -0.00013 0.00033 -0.00020 0.00001 0.00092 0.00000 -0.00046 -0.00008 -0.00046 -0.00355 -0.00030 -0.00031 0.00039 0.00040 0.00317 -0.00012 -0.00015 0.00010 0.00192 -0.00173 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00001 0.00002 0.00002 0.00004 0.00002 0.00003 0.00001 -0.00011 -0.00006 -0.00002 -0.00011 -0.00006 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00437 0.00418 -0.00133 -0.00047 -0.00016 -0.00155 -0.00112 0.00019 0.00016 -0.00053 -0.00068 -0.00009 -0.00075 -0.00079 -0.00064 -0.00021 -0.00022 -0.00031 -0.00057 -0.00024 -0.00057 -0.00086 -0.00074 -0.00074 -0.00229 -0.00018 0.00052 -0.00034 -0.00008 0.00005 0.00003 0.00047 -0.00094 0.00047 -0.00030 -0.00013 0.00042 0.00009 -0.00026 0.00018 -0.00077 0.00010 0.00068 -0.00008 -0.00081 0.00089 0.00088 -0.00198 0.00110 -0.00076 0.00242 -0.00166 -0.00015 0.00030 -0.00015 -0.00012 0.00023 -0.00011 -0.00298 -0.00112 -0.00112 0.00141 0.00141 0.00234 -0.00018 -0.00019 0.00014 0.00084 -0.00057 0.00000 0.00002 0.00001 0.00003 -0.00002 -0.00004 -0.00003 -0.00005 0.00002 0.00000 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00002 -0.00005 0.00000 0.00000 0.00002 0.00003 0.00003 0.00000 0.00005 0.00002 -0.00002 -0.00007 -0.00011 -0.00004 -0.00009 -0.00013 0.00000 0.00001 0.00003 0.00003 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00003 2.66892 2.75880 2.65182 2.65759 1.92319 2.71753 2.73609 2.68835 2.66878 2.64163 2.83887 2.05791 2.66485 2.06702 2.65547 2.07057 2.69971 2.06726 2.09298 2.08224 2.09297 2.07911 2.09513 2.09513 2.04363 1.91460 2.18773 2.18085 1.86599 2.08609 2.33110 1.86987 2.28461 2.12870 1.89042 2.11591 2.27685 1.88389 2.21569 2.18360 2.06290 2.09659 2.12369 2.05803 2.12670 2.09846 2.17205 1.98850 2.12264 2.10801 2.11626 2.05891 1.95440 1.91989 1.95441 1.87761 1.87649 1.87762 1.83859 1.94583 1.94584 1.91351 1.91349 1.90551 0.00033 -3.14130 3.14131 1.06699 -1.06758 0.00002 -3.14156 3.14151 -0.00007 -0.00003 -3.14152 -3.14152 0.00017 0.00000 3.14158 -3.14159 -0.00001 -0.00001 -3.14159 3.14157 -0.00001 -0.00001 3.14157 -3.14159 -0.00001 3.14159 -0.00001 0.00001 -3.14159 0.00003 -3.14159 3.14151 -0.00010 1.05547 -3.14080 -1.05386 -2.08601 0.00092 2.08785 3.14157 0.00001 -0.00001 -3.14156 -0.00001 3.14158 -3.14159 0.00000 -3.14157 0.00003 -0.00001 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001474 0.000212 0.003759 0.000996 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.761546e-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 R23 R24 1 1 2 2 2 3 3 3 4 5 5 6 7 7 8 8 9 10 11 11 11 12 12 12 9 12 4 5 14 4 6 7 8 6 11 13 9 15 10 16 10 17 18 19 20 21 22 23 1.41 1.4577 1.404 1.4066 1.0178 1.4389 1.4485 1.4225 1.4122 1.3982 1.5026 1.089 1.4106 1.0942 1.4056 1.0958 1.4287 1.0941 1.1079 1.102 1.1079 1.1007 1.1091 1.1091 -DE/DX = 0.0015|-DE/DX = 0.0011|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 9 4 4 5 4 4 6 2 2 3 2 2 6 3 3 5 3 3 9 4 4 10 1 1 7 8 8 9 5 5 5 18 18 19 1 1 1 21 21 22 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 5 14 14 6 7 7 3 8 8 6 11 11 5 13 13 9 15 15 10 16 16 7 10 10 9 17 17 18 19 20 19 20 20 21 22 23 22 23 23 117.2226 109.7091 125.318 124.9729 106.9181 119.5214 133.5605 107.1086 130.9527 121.9387 108.33 121.2401 130.4299 107.9342 126.9649 125.101 118.24 120.1205 121.6395 117.9208 121.8972 120.182 124.3987 114.0459 121.5554 120.8236 121.1144 118.062 111.9875 109.9846 111.9882 107.5861 107.5015 107.5862 105.5144 111.552 111.5525 109.5556 109.5546 109.0436 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 12 12 9 9 9 5 5 14 14 4 4 14 14 6 6 7 7 4 4 7 7 4 4 6 6 2 2 3 3 2 2 11 11 2 2 2 6 6 6 3 3 15 15 4 4 16 16 1 1 7 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 12 12 12 4 4 4 4 5 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 11 11 11 11 11 11 9 9 9 9 10 10 10 10 10 10 10 7 10 21 22 23 3 8 3 8 6 11 6 11 2 8 2 8 5 13 5 13 9 15 9 15 10 16 10 16 3 13 3 13 18 19 20 18 19 20 1 10 1 10 9 17 9 17 8 17 8 0.0295 -179.9721 179.9758 61.0858 -61.1351 0.001 -179.9994 179.9948 -0.0056 -0.0004 -179.9939 -179.9942 0.0123 -0.0012 179.9992 -179.9991 0.0013 0.0009 -179.9996 179.9985 -0.002 -0.0012 179.9993 -179.9984 0.002 180.0 -0.0009 -0.0004 -180.0014 -0.0003 -179.9999 179.9923 -0.0072 60.475 -179.9506 -60.3755 -119.5169 0.0575 119.6327 179.9986 0.0003 -0.0019 -180.0002 -0.0004 179.9984 -179.9995 -0.0007 -179.9979 0.0032 0.0005 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 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-0.3433 0.0006 2.6231 -59.0946 -60.0425 -75.2427 -9.6589 -0.0053 0.0035 5.6987 4.7508 -10.4494 -9.6589 -0.0053 0.0035 -30.2988 15.6566 -0.0030 2.2967 -12.3001 -0.0016 1.8556 1.8670 0.0066 -0.0077 -2322.4008 -554.9710 -93.3811 -97.0991 -0.0449 3.4877 0.0220 0.0003 -0.0052 -441.6336 -438.4878 -130.3645 -0.0030 -0.0015 -4.1240 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:11,12,10,8,6,7,5,3,9,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23ONC3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s3;s4;s1s7;s8s9;s5;s1;s6;s2;s7;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.589634 0.000000 3.759782 2.286947 0.000000 4.203227 1.403986 1.438873 0.000000 6.037488 1.406587 2.302209 2.298188 0.000000 5.111868 2.273838 1.448473 2.319791 1.398168 0.000000 2.495028 3.629297 1.422512 2.472049 3.708109 2.638453 0.000000 3.693340 2.562113 2.492872 1.412171 3.684786 3.671061 2.887138 0.000000 1.410018 4.180357 2.431488 2.798967 4.664727 3.845929 1.410575 2.464724 0.000000 2.381427 3.774118 2.831580 2.414261 4.660145 4.249006 2.477982 1.405555 1.428745 0.000000 7.533046 2.535481 3.782168 3.723709 1.502623 2.633954 5.163507 5.052542 6.166056 6.124481 0.000000 1.457680 6.420791 4.297493 5.117120 6.582088 5.432271 2.876779 4.908805 2.448147 3.719593 8.021078 0.000000 5.563911 3.322777 2.276228 3.377675 2.211791 1.089045 3.087807 4.682655 4.449127 5.095888 3.009504 5.606506 0.000000 6.329742 1.017790 3.271161 2.158537 2.157672 3.251809 4.559048 2.927506 4.938871 4.288089 2.805714 7.274808 4.264451 0.000000 2.790818 4.473781 2.187037 3.466898 4.260059 2.971585 1.094238 3.981372 2.192360 3.476189 5.604789 2.579617 3.028720 5.454435 0.000000 4.555083 2.914317 3.493425 2.197812 4.239454 4.515295 3.982879 1.095808 3.457659 2.173721 5.440685 5.864467 5.574946 2.894772 5.077118 0.000000 2.538506 4.717574 3.924767 3.420587 5.703567 5.342498 3.448061 2.182201 2.170053 1.094109 7.144126 3.993799 6.184589 5.098237 4.354552 2.521871 0.000000 8.053584 2.879247 4.376879 4.141560 2.175262 3.352778 5.759938 5.373368 6.677125 6.519660 1.107859 8.608370 3.768607 2.906928 6.255217 5.634970 7.494003 0.000000 7.890574 3.437358 4.157596 4.439333 2.145727 2.786136 5.424587 5.830513 6.589033 6.762300 1.102001 8.188633 2.737299 3.857282 5.658035 6.343954 7.824092 1.783114 0.000000 8.053840 2.878608 4.377173 4.141285 2.175269 3.353358 5.760362 5.372926 6.677303 6.519479 1.107856 8.609020 3.769572 2.905688 6.255899 5.634229 7.493735 1.786869 1.783114 0.000000 2.048078 7.434403 5.366163 6.095247 7.660564 6.529708 3.952556 5.728178 3.332053 4.429059 9.109735 1.100674 6.701517 8.251198 3.672877 6.602775 4.460654 9.683946 9.289046 9.684620 0.000000 2.131357 6.399690 4.222650 5.178081 6.424241 5.215235 2.861013 5.148530 2.772389 4.094914 7.810706 1.109088 5.279347 7.294084 2.369085 6.145387 4.499748 8.324377 7.899599 8.516802 1.805209 0.000000 2.131365 6.400279 4.223098 5.178653 6.424740 5.215627 2.861318 5.149128 2.772749 4.095427 7.811232 1.109091 5.279612 7.294696 2.369101 6.146027 4.500234 8.516696 7.899834 8.325826 1.805200 1.806344 0.000000 2.5444938 0.5192081 0.4336247 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4178 LenP2D= 14646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.82D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -516.730381278322 -516.801051670724 -0.070670392402 -516.912417562406 -0.111365891682 -516.712519409501 0.199898152905 -516.920548514292 -0.208029104791 -516.942432229454 -0.021883715162 -516.942496926520 -0.000064697066 -516.942502012795 -0.000005086275 -516.942473811849 0.000028200946 -516.942473342697 0.000000469152 -516.942474084411 -0.000000741713 -516.942474101811 -0.000000017400 -516.942474115862 -0.000000014051 -516.942474116473 -0.000000000610 -516.942474116489 -0.000000000017 -516.942474116504 -0.000000000015 -516.942474117 16 5.152709946981e+02 -2.528022562505e+03 8.339816922371e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089889. IVT= 81076 IEndB= 81076 NGot= 4160749568 MDV= 4109121712 LenX= 4109121712 LenY= 4109101107 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02313120e+00 -1.35080359e-01 2.55442623e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.033742517 0.018985831 -0.000036977 -0.011972175 0.028824544 0.000033198 0.019096535 -0.015125683 -0.000044692 0.003251876 0.026452730 -0.000009213 -0.009643762 -0.013061747 -0.000053578 0.001922232 -0.024314186 0.000027507 -0.014771399 -0.008027634 -0.000046330 0.000653258 -0.000065133 0.000007090 -0.019612092 -0.027327198 0.000114873 0.001575966 0.027172480 -0.000015872 -0.006873488 -0.003248376 0.000058384 0.017678520 -0.007724491 -0.000006936 -0.001025068 -0.004914450 0.000007632 -0.003908365 0.004959884 0.000005356 0.005695825 -0.004661342 0.000001598 -0.000680034 0.007271201 -0.000000703 0.005427881 0.001579344 -0.000001959 -0.006270986 0.002755131 -0.005707215 -0.000571473 -0.003896736 -0.000004084 -0.006254654 0.002747492 0.005663274 0.005538103 0.003921392 0.000004839 -0.006491846 -0.006144502 -0.004009672 -0.006507372 -0.006158550 0.004013481 0.033742517 0.010657712 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -516.955169934412 -516.955191683554 -0.000021749142 -516.955193192824 -0.000001509270 -516.955208162209 -0.000014969385 -516.955209024463 -0.000000862254 -516.955209075457 -0.000000050994 -516.955209082278 -0.000000006821 -516.955209082995 -0.000000000718 -516.955209083023 -0.000000000028 -516.955209083036 -0.000000000013 -516.955209083 10 5.143777872644e+02 -2.502251898721e+03 8.216825009989e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089889. IVT= 81076 IEndB= 81076 NGot= 4160749568 MDV= 4109121712 LenX= 4109121712 LenY= 4109101107 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= 10153 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 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 -18.775952 -14.033011 -9.946153 -9.939189 -9.936824 -9.925241 -9.903707 -9.900280 -9.897485 -9.890867 -9.889675 -9.881622 -0.951769 -0.888284 -0.755378 -0.707563 -0.685638 -0.660436 -0.637035 -0.603702 -0.543692 -0.525534 -0.516220 -0.475440 -0.453400 -0.421410 -0.401079 -0.399488 -0.390136 -0.388944 -0.369650 -0.360793 -0.351792 -0.348397 -0.338373 -0.330088 -0.304297 -0.298445 -0.267322 -0.242759 -0.238147 -0.173106 -0.166352 -0.033488 0.007081 0.033077 0.053963 0.060445 0.087174 0.100087 0.116925 0.128544 0.131508 0.138218 0.145319 0.147468 0.157349 0.176561 0.177876 0.178444 0.188966 0.204482 0.206365 0.217566 0.227093 0.242224 0.248603 0.249896 0.280053 0.292327 0.297422 0.304236 0.307856 0.320743 0.337519 0.344955 0.351440 0.360577 0.373500 0.386585 0.387195 0.404991 0.405068 0.413041 0.417919 0.434565 0.436783 0.451461 0.471472 0.474168 0.476157 0.521218 0.534847 0.559164 0.582448 0.591428 0.591665 0.644134 0.657801 0.693134 0.706955 0.734201 0.772521 0.796364 0.797368 0.823871 0.851219 0.874892 0.902520 0.941152 0.953698 0.984299 1.016169 1.029120 1.039853 1.051185 1.061551 1.071264 1.094065 1.098592 1.131598 1.180700 1.193633 1.231565 1.280357 1.325545 1.334871 1.450335 1.476501 1.810993 22.302348 22.470277 22.524716 22.547520 22.592416 22.627088 22.659778 22.716680 22.750271 22.801674 31.513546 41.577042 29.116536 22.045185 15.957321 15.958397 15.957634 15.954144 15.956209 15.955533 15.953887 15.954097 15.955314 15.954584 2.535227 1.812933 1.585888 1.632675 1.551354 1.685745 1.546200 1.678065 1.493697 1.585398 1.578074 1.248211 1.707338 1.430531 1.304202 1.143530 1.211969 0.980741 1.297749 1.336466 1.430008 1.055983 1.452492 1.469049 1.285461 1.528783 2.095893 1.546652 1.257875 1.291862 1.710001 1.477052 1.740197 1.537215 1.530916 1.545357 1.051507 1.191091 1.272582 1.714243 1.067056 1.217417 1.261387 1.259815 1.286762 1.131805 1.417614 1.135946 1.492067 1.298381 1.876202 1.509568 1.421375 1.133893 1.356411 1.276490 1.540153 1.283880 1.300775 2.031441 1.586456 1.709547 1.356075 1.974273 1.447271 1.980475 1.868394 2.268693 1.486688 1.438770 1.974249 1.841997 2.041395 2.364764 2.076965 2.281983 1.526233 2.051302 1.505682 1.596648 2.340146 2.435069 1.917613 1.990560 2.732064 3.097886 2.428282 2.348439 2.673351 2.692261 2.275353 2.382163 2.776427 3.015318 2.835321 2.887118 2.857326 2.792047 2.859114 2.961645 2.915495 2.905488 2.792410 2.508601 2.511029 2.566381 2.647780 2.807397 2.969209 2.691689 2.787008 2.725046 2.612776 2.808245 2.810553 2.950906 3.842775 5.382585 57.409459 57.410270 57.390764 57.411012 57.406088 57.390014 57.398248 57.398058 57.391884 57.381106 80.072593 105.841310 5.143777872644D+02 PT445.400S Fri Jun 9 02:48:47 2017 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 23 O N C C C C C C C C C C H H H H H H H H H H H -0.242474 -0.422400 0.318966 0.193386 0.362341 -0.563068 -0.609486 -0.346574 0.339679 -0.353920 -0.819691 -0.561885 0.258295 0.298434 0.258857 0.232118 0.246732 0.234697 0.253145 0.234598 0.246240 0.220996 0.221013 0.00000 -9.92524 -9.90371 -9.90028 -9.89748 -9.89087 -9.88968 -9.88162 -0.95177 -0.88828 -0.75538 -0.70756 -0.68564 -0.66044 -0.63704 -0.60370 -0.54369 -0.52553 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-0.02352 -0.17973 0.00865 -0.01620 0.00350 0.00411 0.03175 0.00424 -0.01513 0.00333 0.04894 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13232 0.85937 0.94415 0.90232 1.04088 1.07043 1.31986 0.26601 0.25261 0.48523 1.15912 0.83115 0.82378 0.74097 0.97591 0.98451 1.16254 0.14948 0.16049 0.47250 1.17433 0.81395 0.75302 0.41992 0.92362 0.89289 0.80176 -0.11638 -0.19646 0.21923 1.17429 0.81400 0.75688 0.31259 0.81291 0.94346 0.84657 -0.00690 -0.06585 0.21016 1.17441 0.81419 0.76263 0.29995 0.92153 0.80731 0.82091 -0.10483 -0.08178 0.21701 1.17427 0.81415 0.73639 0.56390 0.87667 0.93137 0.84212 0.07408 0.23352 0.29159 1.17426 0.81406 0.73810 0.56539 0.90267 0.92620 0.82067 0.11739 0.20617 0.29842 1.17433 0.81417 0.74567 0.52328 0.91158 0.92755 0.79200 0.03457 0.14565 0.26432 1.17446 0.81403 0.77290 0.32212 0.75874 0.94683 0.82349 -0.00662 -0.13288 0.21001 1.17434 0.81415 0.74788 0.54993 0.92525 0.90434 0.79548 0.07363 0.10296 0.25929 1.17417 0.81436 0.72147 0.71941 0.87469 0.93859 0.92671 0.16174 0.26554 0.21459 1.17434 0.81433 0.74750 0.68363 0.94021 0.73439 0.96148 0.21455 0.07711 0.18970 0.51413 0.23141 0.49506 0.20639 0.51509 0.23568 0.51519 0.25728 0.51184 0.24283 0.50719 0.26063 0.50872 0.24156 0.50719 0.26068 0.51348 0.24658 0.51180 0.27156 0.51180 0.27157 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 23 O N C C C C C C C C C C H H H H H H H H H H H -0.273201 -0.460457 0.314121 0.201887 0.368674 -0.538060 -0.563333 -0.333120 0.316909 -0.347260 -0.811257 -0.537231 0.254456 0.298555 0.249224 0.227539 0.245327 0.232180 0.249718 0.232124 0.239939 0.216635 0.216628 0.00000 -9.91867809e-01 -1.53586271e-01 -4.26674556e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5211 -0.3904 -0.0011 2.5511 -57.6398 -59.8457 -76.0422 -9.7374 -0.0035 0.0010 6.8694 4.6635 -11.5329 -9.7374 -0.0035 0.0010 -25.6389 16.7488 -0.0476 2.0702 -12.8688 -0.0269 2.5126 2.3360 -0.0082 -0.0012 -2391.9726 -556.1937 -95.1101 -96.9640 -0.0893 9.5183 -0.0269 -0.0200 -0.0256 -464.0124 -466.2455 -131.9376 0.0036 -0.0170 -1.8493 0 -516.9552091 7.287E-9 4.073E-4 5.1072678,3.467193,-8.5744608,-7.2395279,-0.0026114,0.0007663 C01 [X(C10H11N1O1)] -0.9918678 -0.1535863 -0.0004267 @ 0.001276870 0.001051838 -0.000005738 0.000419291 -0.000074688 0.000000333 -0.000528504 0.000382915 0.000003059 -0.000371292 -0.000800454 -0.000001285 -0.000008330 0.000152578 -0.000000907 0.000171600 0.000274532 -0.000000604 0.000403858 -0.000171746 -0.000002585 0.000216165 0.000091492 0.000000548 -0.001755646 0.000109029 0.000002463 -0.000047776 0.000121649 0.000000579 0.000042477 0.000093369 0.000000835 0.000242359 -0.001820447 0.000002945 0.000040412 0.000027240 -0.000000113 -0.000000266 -0.000067421 -0.000001155 -0.000187224 0.000195767 0.000000809 -0.000084981 -0.000097884 0.000000196 0.000060207 -0.000170295 0.000000716 0.000087073 -0.000076859 0.000118587 -0.000033497 0.000097049 -0.000000963 0.000087816 -0.000077675 -0.000117411 -0.000197277 0.000202351 0.000000753 0.000083867 0.000278759 0.000071324 0.000082798 0.000278902 -0.000072385 150.11309999999997 AuxInfo=1/0/N:11,12,10,8,6,7,5,3,9,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23ONC3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s3;s4;s1s7;s8s9;s5;s1;s6;s2;s7;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000070642 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:11,12,10,8,6,7,5,3,9,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23ONC3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s3;s4;s1s7;s8s9;s5;s1;s6;s2;s7;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17418.inp" -scrdir="/scratch/" chk=000070642-Freq.chk nprocshared=8 mem=31GB #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 000070642 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001810 0.000409 0.004031 0.001636 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.139416e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 649.2363754637 142 332 142 43 43 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 23 23 23 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 0 150.11309999999997 AuxInfo=1/0/N:11,12,10,8,6,7,5,3,9,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23ONC3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s3;s4;s1s7;s8s9;s5;s1;s6;s2;s7;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.589635 0.000000 3.759783 2.286947 0.000000 4.203227 1.403986 1.438873 0.000000 6.037488 1.406587 2.302209 2.298188 0.000000 5.111868 2.273839 1.448472 2.319791 1.398168 0.000000 2.495028 3.629298 1.422512 2.472049 3.708108 2.638453 0.000000 3.693341 2.562114 2.492873 1.412171 3.684786 3.671062 2.887138 0.000000 1.410018 4.180358 2.431489 2.798967 4.664727 3.845929 1.410575 2.464725 0.000000 2.381427 3.774118 2.831581 2.414261 4.660145 4.249006 2.477982 1.405555 1.428745 0.000000 7.533046 2.535481 3.782168 3.723709 1.502623 2.633954 5.163507 5.052542 6.166056 6.124482 0.000000 1.457681 6.420791 4.297493 5.117120 6.582087 5.432271 2.876779 4.908806 2.448147 3.719593 8.021078 0.000000 5.563912 3.322777 2.276227 3.377674 2.211790 1.089044 3.087807 4.682655 4.449127 5.095888 3.009503 5.606507 0.000000 6.329742 1.017790 3.271161 2.158537 2.157673 3.251809 4.559048 2.927506 4.938871 4.288089 2.805715 7.274808 4.264450 0.000000 2.790819 4.473781 2.187037 3.466898 4.260058 2.971584 1.094239 3.981373 2.192360 3.476189 5.604788 2.579617 3.028720 5.454435 0.000000 4.555083 2.914317 3.493425 2.197811 4.239454 4.515295 3.982879 1.095807 3.457659 2.173720 5.440685 5.864467 5.574946 2.894773 5.077117 0.000000 2.538506 4.717575 3.924767 3.420587 5.703567 5.342498 3.448061 2.182202 2.170053 1.094109 7.144126 3.993800 6.184589 5.098237 4.354552 2.521871 0.000000 8.053584 2.879246 4.376878 4.141559 2.175262 3.352778 5.759938 5.373367 6.677125 6.519660 1.107859 8.608369 3.768606 2.906928 6.255217 5.634971 7.494003 0.000000 7.890574 3.437358 4.157596 4.439333 2.145727 2.786136 5.424587 5.830512 6.589033 6.762300 1.102001 8.188633 2.737298 3.857282 5.658034 6.343954 7.824092 1.783114 0.000000 8.053840 2.878608 4.377173 4.141286 2.175269 3.353358 5.760363 5.372926 6.677304 6.519479 1.107856 8.609021 3.769572 2.905688 6.255899 5.634229 7.493736 1.786868 1.783114 0.000000 2.048078 7.434403 5.366163 6.095247 7.660564 6.529708 3.952556 5.728178 3.332052 4.429058 9.109735 1.100674 6.701517 8.251198 3.672877 6.602774 4.460654 9.683945 9.289046 9.684620 0.000000 2.131357 6.399691 4.222651 5.178081 6.424241 5.215235 2.861013 5.148530 2.772389 4.094915 7.810706 1.109088 5.279347 7.294084 2.369086 6.145387 4.499748 8.324376 7.899599 8.516802 1.805209 0.000000 2.131365 6.400278 4.223098 5.178652 6.424739 5.215626 2.861318 5.149128 2.772749 4.095427 7.811231 1.109091 5.279612 7.294696 2.369101 6.146026 4.500234 8.516695 7.899834 8.325826 1.805200 1.806344 0.000000 C10H11NO 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 0 150.11309999999997 AuxInfo=1/0/N:11,12,10,8,6,7,5,3,9,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23ONC3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s3;s4;s1s7;s8s9;s5;s1;s6;s2;s7;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.5444932 0.5192080 0.4336247 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= 4465 NPrTT= 22863 LenC2= 4178 LenP2D= 14646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.82D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -516.760487495983 -516.820118017701 -0.059630521718 -516.921700187323 -0.101582169622 -516.691872502214 0.229827685110 -516.929916928119 -0.238044425906 -516.955078555826 -0.025161627706 -516.955161965120 -0.000083409294 -516.955169568803 -0.000007603683 -516.955170841299 -0.000001272497 -516.955201714475 -0.000030873176 -516.955201739201 -0.000000024726 -516.955201825543 -0.000000086342 -516.955201854100 -0.000000028557 -516.955201859579 -0.000000005479 -516.955201859820 -0.000000000241 -516.955201859831 -0.000000000011 -516.955201859841 -0.000000000010 -516.955201860 17 5.143778846638e+02 -2.502252111563e+03 8.216826495754e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53090125. IVT= 81312 IEndB= 81312 NGot= 4160749568 MDV= 4109121476 LenX= 4109121476 LenY= 4109100871 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= 10153 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 4160749192 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015694. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.91D-15 1.39D-09 XBig12= 4.29D+02 1.48D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.91D-15 1.39D-09 XBig12= 1.38D+02 1.79D+00. 69 vectors produced by pass 2 Test12= 5.91D-15 1.39D-09 XBig12= 7.15D-01 1.02D-01. 69 vectors produced by pass 3 Test12= 5.91D-15 1.39D-09 XBig12= 2.45D-04 1.51D-03. 47 vectors produced by pass 4 Test12= 5.91D-15 1.39D-09 XBig12= 2.29D-08 1.92D-05. 7 vectors produced by pass 5 Test12= 5.91D-15 1.39D-09 XBig12= 3.16D-12 2.54D-07. 2 vectors produced by pass 6 Test12= 5.91D-15 1.39D-09 XBig12= 9.94D-16 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 332 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.369 -3.650 118.865 0.006 -0.004 58.287 344.880 -11.400 245.194 0.017 -0.008 87.899 (Enter /mnt/data/applications/G09/g09/l716.exe) PT560.300S Fri Jun 9 02:50:54 2017 -18.77595 -14.03300 -9.94615 -9.93919 -9.93682 -9.92523 -9.90371 -9.90027 -9.89748 -9.89086 -9.88967 -9.88162 -0.95177 -0.88828 -0.75537 -0.70756 -0.68564 -0.66044 -0.63703 -0.60370 -0.54369 -0.52553 -0.51622 -0.47543 -0.45340 -0.42141 -0.40108 -0.39949 -0.39014 -0.38894 -0.36965 -0.36079 -0.35179 -0.34839 -0.33837 -0.33009 -0.30429 -0.29844 -0.26732 -0.24276 -0.23815 -0.17310 -0.16635 -0.03349 0.00708 0.03308 0.05396 0.06045 0.08718 0.10009 0.11693 0.12855 0.13151 0.13822 0.14532 0.14747 0.15735 0.17657 0.17788 0.17845 0.18896 0.20449 0.20637 0.21757 0.22710 0.24223 0.24862 0.24990 0.28006 0.29236 0.29743 0.30424 0.30786 0.32076 0.33752 0.34496 0.35146 0.36060 0.37351 0.38659 0.38721 0.40500 0.40508 0.41305 0.41793 0.43460 0.43682 0.45146 0.47148 0.47418 0.47616 0.52123 0.53485 0.55917 0.58245 0.59143 0.59167 0.64413 0.65780 0.69314 0.70696 0.73419 0.77251 0.79636 0.79737 0.82388 0.85122 0.87489 0.90252 0.94115 0.95369 0.98430 1.01618 1.02912 1.03985 1.05119 1.06155 1.07127 1.09407 1.09859 1.13159 1.18071 1.19364 1.23156 1.28036 1.32556 1.33487 1.45034 1.47651 1.81100 22.30235 22.47028 22.52471 22.54752 22.59242 22.62709 22.65978 22.71668 22.75028 22.80168 31.51355 41.57704 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 23 O N C C C C C C C C C C H H H H H H H H H H H -0.273188 -0.460463 0.314140 0.201954 0.368709 -0.538059 -0.563307 -0.333176 0.316822 -0.347238 -0.811268 -0.537273 0.254447 0.298550 0.249226 0.227537 0.245312 0.232188 0.249716 0.232132 0.239946 0.216651 0.216644 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.273188 -0.161912 0.314140 0.201954 0.368709 -0.283612 -0.314081 -0.105640 0.316822 -0.101925 -0.097233 0.135967 0.00000 9.86330575e-01 -1.85898767e-01 4.27081775e-04 1.86368973e+02 -3.64957765e+00 1.18864517e+02 6.17962226e-03 -3.69935833e-03 5.82869206e+01 -3.6701 -0.0008 -0.0005 -0.0004 1.9545 13.5791 77.4561 106.7589 116.3517 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 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|A|A|A 77.1736 106.7326 116.3413 174.6136 194.4838 244.8738 264.3052 286.9174 378.6787 390.6829 428.6872 434.5340 488.6880 507.1927 565.4237 607.6969 630.7888 659.2955 738.9715 744.8748 793.2471 798.7367 828.6107 855.4631 925.2006 930.1297 972.0502 989.9808 1001.6942 1044.2591 1114.9959 1115.5863 1142.5560 1156.4603 1186.1582 1225.7485 1235.7137 1304.0565 1312.6219 1380.2919 1402.4376 1419.9646 1437.6209 1463.7844 1467.2175 1467.6065 1475.5913 1480.0608 1481.6735 1565.7987 1601.5008 1634.3363 2945.2535 2964.7463 3026.1479 3033.6385 3097.1936 3113.7826 3132.6622 3155.0603 3168.7839 3212.2073 3604.4688 2.8468 1.6567 1.7359 3.2435 3.3666 1.3470 3.0416 2.6361 5.4113 4.5693 2.7384 4.2324 1.2536 3.6760 5.4480 2.9485 3.0765 5.2518 5.8164 3.0545 1.2641 1.5943 3.9420 1.7094 3.6760 1.3280 2.5685 2.0389 4.2507 1.4717 1.2634 1.4411 1.3580 1.3782 2.5831 2.7545 1.3587 2.0878 2.9021 4.5239 1.3739 2.1264 1.3946 1.0501 1.0439 2.6342 1.4158 2.2831 1.2842 5.7080 5.6485 7.2507 1.0336 1.0392 1.1030 1.0979 1.0956 1.0984 1.0893 1.0909 1.0953 1.0979 1.0803 0.0100 0.0111 0.0138 0.0583 0.0750 0.0476 0.1252 0.1279 0.4572 0.4109 0.2965 0.4709 0.1764 0.5571 1.0262 0.6415 0.7212 1.3450 1.8714 0.9985 0.4687 0.5993 1.5947 0.7371 1.8539 0.6769 1.4299 1.1773 2.5129 0.9456 0.9254 1.0567 1.0445 1.0860 2.1413 2.4383 1.2224 2.0918 2.9460 5.0781 1.5921 2.5261 1.6982 1.3257 1.3240 3.3428 1.8163 2.9467 1.6610 8.2453 8.5356 11.4108 5.2828 5.3819 5.9514 5.9533 6.1919 6.2748 6.2986 6.3983 6.4800 6.6746 8.2698 9.4857 0.5233 0.0360 2.9405 4.1756 0.0008 3.4940 0.2420 0.5924 2.1870 1.7739 3.3239 77.0436 1.7378 4.3833 27.1811 2.4434 2.6342 13.9733 5.3831 41.1424 30.0427 1.0527 62.4607 8.7652 0.1191 1.9791 7.2238 30.1323 6.7836 0.2313 8.2804 21.2544 1.6452 191.8979 18.6356 6.6462 12.5348 3.6367 47.5567 8.7139 59.1779 14.6332 12.2363 15.2870 57.5510 12.7373 93.4053 0.9755 2.4289 46.2062 39.5049 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