Gaussian 09 GINC-KIMIK2029 CBGUSER 000240304 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 136.1097 0 1 AuxInfo=1/0/N:8,9,5,10,11,3,4,6,7,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:1.3,2.3,4.2,5.2,10.1,11.1/rA:19N1N1CCCCCC3C3C2C2HHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s4s8;s1s6;s2s7;s3;s4;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25422.inp" -scrdir="/scratch/" chk=000240304.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000240304 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 10 11 5 6 8 12 5 7 9 13 14 15 7 10 16 11 17 9 18 19 1.155 1.155 1.5628 1.5766 1.5308 1.0935 1.563 1.5757 1.5315 1.0933 1.098 1.0962 1.5767 1.4548 1.1194 1.4543 1.1201 1.3459 1.0717 1.0724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 8 5 5 5 7 7 9 3 3 3 4 4 14 3 3 3 7 7 10 4 4 4 6 6 11 3 3 9 4 4 8 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 6 8 12 8 12 12 7 9 13 9 13 13 4 14 15 14 15 15 7 10 16 10 16 16 6 11 17 11 17 17 9 18 18 8 19 19 101.1476 100.1398 117.0339 105.1077 114.5981 116.5992 99.9844 100.0728 117.2359 106.8633 114.166 116.3655 93.3958 113.3784 114.4501 113.3463 114.7669 107.2927 102.7616 111.6039 110.2596 111.7783 111.14 109.191 102.7768 112.6946 109.3315 112.2563 110.7337 108.9285 107.5943 122.3575 130.0446 107.7227 122.2238 130.0474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 1 2 1 2 10 11 10 11 6 7 6 7 15 19 15 19 -1 -1 -2 -2 180.0834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0788 180.3429 180.3566 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 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 6 6 6 8 8 8 12 12 12 5 5 5 8 8 8 12 12 12 5 5 6 6 12 12 7 7 7 9 9 9 13 13 13 5 5 5 9 9 9 13 13 13 5 5 7 7 13 13 3 3 3 10 10 10 16 16 16 3 3 18 18 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 4 14 15 4 14 15 4 14 15 7 10 16 7 10 16 7 10 16 9 18 9 18 9 18 3 14 15 3 14 15 3 14 15 6 11 17 6 11 17 6 11 17 8 19 8 19 8 19 4 11 17 4 11 17 4 11 17 4 19 4 19 57.3834 174.6506 -61.8249 -50.3811 66.8862 -169.5893 -177.3875 -60.1202 63.4043 -34.303 85.6208 -152.8427 69.5279 -170.5483 -49.0118 -161.1519 -41.2281 80.3084 33.7249 -146.899 -70.8543 108.5218 161.0213 -19.6026 -59.0203 -176.3144 59.927 50.2748 -67.0193 169.2221 177.0534 59.7593 -63.9993 39.1145 160.165 -78.5476 -64.709 56.3415 177.6289 165.1526 -73.7969 47.4904 -33.5597 147.2505 70.2002 -108.9897 -160.9204 19.8898 -2.9348 -124.2848 113.7309 -122.7378 115.9122 -6.072 114.9852 -6.3647 -128.349 -0.0921 179.0126 -179.4036 -0.299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3300 LenP2D= 12318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.90D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00474 0.00938 0.01371 0.01424 0.01572 0.01680 0.02302 0.02689 0.03275 0.04018 0.04076 0.04568 0.05153 0.05337 0.05448 0.05559 0.05720 0.06418 0.06731 0.07098 0.07264 0.07509 0.08534 0.09174 0.10113 0.11681 0.11866 0.12182 0.14272 0.15794 0.17755 0.21748 0.23447 0.23620 0.24727 0.24997 0.26841 0.28781 0.31574 0.31661 0.33944 0.34097 0.34399 0.34426 0.36854 0.36982 0.37211 0.37693 0.49678 1.08006 1.31134 RFO step: Lambda=-4.78392559D-07. 1 2 3 0.00156480 0.00000492 0.00000000 0.00000674 0.00000463 0.00000463 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.25641 2.25566 2.94497 3.02195 2.89402 2.07622 2.94675 3.01156 2.89663 2.07664 2.08106 2.08788 3.01925 2.77786 2.08537 2.77371 2.08943 2.57874 2.06454 2.06388 1.75407 1.76218 2.05578 1.83785 1.97265 2.04379 1.73445 1.76276 2.05791 1.86639 1.96661 2.03931 1.64030 1.96013 1.98382 1.95882 1.99019 1.91810 1.78291 1.96060 1.93081 1.95462 1.93631 1.89734 1.78850 1.98899 1.90149 1.98007 1.91170 1.89010 1.87472 2.17636 2.22724 1.87350 2.17679 2.22848 3.13076 3.13159 3.16088 3.15322 1.02623 3.05098 -1.04087 -0.85901 1.16574 -2.92612 -3.10701 -1.08226 1.10907 -0.60654 1.49086 -2.66859 1.21826 -2.96753 -0.84380 -2.81329 -0.71589 1.40784 0.57485 -2.66582 -1.24395 1.79856 2.83053 -0.41015 -1.05351 -3.07936 1.00835 0.85663 -1.16922 2.91850 3.10065 1.07480 -1.12067 0.68588 2.83224 -1.33827 -1.14010 1.00626 3.11894 2.87930 -1.25752 0.85516 -0.56755 2.66840 1.23808 -1.80916 -2.82349 0.41246 -0.04845 -2.20080 1.96832 -2.15001 1.98082 -0.13325 2.00969 -0.14267 -2.25673 -0.00422 3.03936 -3.04296 0.00062 -0.00012 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00005 0.00000 0.00003 0.00003 -0.00009 -0.00006 0.00000 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00003 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00009 0.00017 0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 -0.00006 -0.00002 -0.00004 0.00001 0.00001 0.00004 0.00000 0.00001 0.00003 0.00000 -0.00002 0.00001 -0.00003 0.00005 0.00000 0.00003 -0.00002 0.00007 0.00008 0.00001 -0.00056 0.00042 0.00005 0.00015 -0.00037 0.00017 0.00004 0.00000 0.00007 0.00011 0.00016 -0.00005 0.00022 -0.00008 -0.00008 0.00005 0.00007 -0.00016 0.00000 0.00008 0.00013 0.00023 -0.00029 0.00013 -0.00008 0.00014 0.00000 0.00025 -0.00040 -0.00001 -0.00003 -0.00002 0.00014 0.00003 -0.00009 0.00000 0.00005 0.00005 0.00013 -0.00010 -0.00013 0.00009 -0.00003 0.00000 0.00005 0.00001 -0.00012 0.00014 -0.00066 0.00060 -0.00014 -0.00061 0.00071 0.00027 0.00124 -0.00041 0.00014 0.00033 0.00048 0.00031 0.00023 0.00038 0.00021 0.00055 0.00070 0.00053 -0.00090 -0.00071 -0.00080 -0.00091 -0.00072 -0.00081 -0.00101 -0.00083 -0.00092 -0.00071 0.00046 -0.00057 0.00059 -0.00079 0.00038 0.00035 0.00035 0.00033 0.00037 0.00036 0.00035 -0.00013 -0.00013 -0.00015 -0.00089 -0.00078 -0.00095 -0.00085 -0.00074 -0.00091 -0.00051 -0.00040 -0.00057 -0.00079 -0.00068 -0.00067 -0.00057 -0.00064 -0.00054 0.00105 0.00099 0.00110 0.00092 0.00086 0.00097 0.00106 0.00100 0.00111 0.00093 0.00076 -0.00023 -0.00040 -0.00040 -0.00040 0.00030 0.00069 -0.00042 -0.00011 -0.00011 0.00069 -0.00015 -0.00011 0.00010 0.00004 -0.00067 -0.00045 0.00010 -0.00037 0.00010 -0.00002 -0.00012 -0.00014 0.00003 0.00009 -0.00028 0.00009 -0.00032 0.00041 -0.00024 -0.00024 -0.00039 0.00061 -0.00023 0.00046 -0.00015 0.00026 0.00046 -0.00016 0.00026 -0.00057 -0.00001 -0.00015 -0.00048 0.00014 0.00015 0.00033 0.00006 -0.00038 -0.00011 -0.00006 0.00006 0.00040 -0.00019 0.00084 -0.00061 0.00020 0.00062 -0.00081 -0.00442 0.00634 0.00101 -0.00021 -0.00007 -0.00024 -0.00043 -0.00019 -0.00037 -0.00056 -0.00061 -0.00078 -0.00097 0.00053 0.00061 0.00058 0.00066 0.00074 0.00071 0.00103 0.00111 0.00108 -0.00017 0.00019 -0.00026 0.00010 -0.00020 0.00016 -0.00031 -0.00049 0.00021 0.00020 0.00003 0.00073 0.00035 0.00017 0.00087 0.00078 0.00054 0.00072 0.00096 0.00072 0.00091 0.00005 -0.00020 -0.00001 -0.00050 -0.00049 -0.00067 -0.00066 -0.00010 -0.00009 -0.00072 -0.00027 -0.00079 -0.00060 -0.00015 -0.00067 -0.00122 -0.00077 -0.00129 0.00037 0.00047 -0.00011 -0.00002 -0.00032 -0.00032 0.00031 0.00012 0.00000 -0.00006 0.00003 0.00032 0.00002 -0.00007 0.00010 0.00011 -0.00055 -0.00029 0.00005 -0.00015 0.00002 -0.00010 -0.00007 -0.00007 -0.00013 0.00009 -0.00020 0.00022 -0.00009 0.00012 -0.00011 -0.00032 -0.00025 0.00061 0.00002 0.00006 -0.00016 0.00023 0.00044 -0.00001 0.00029 -0.00067 -0.00001 -0.00009 -0.00044 0.00027 0.00004 0.00020 0.00015 -0.00040 -0.00010 -0.00001 0.00007 0.00028 -0.00005 0.00020 0.00000 0.00007 0.00002 -0.00010 -0.00414 0.00758 0.00059 -0.00007 0.00026 0.00024 -0.00012 0.00004 0.00001 -0.00034 -0.00006 -0.00009 -0.00044 -0.00037 -0.00009 -0.00022 -0.00025 0.00002 -0.00010 0.00001 0.00029 0.00016 -0.00088 0.00066 -0.00084 0.00070 -0.00099 0.00055 0.00003 -0.00014 0.00055 0.00057 0.00039 0.00108 0.00021 0.00004 0.00073 -0.00011 -0.00024 -0.00023 0.00011 -0.00001 0.00000 -0.00047 -0.00059 -0.00058 -0.00128 -0.00117 -0.00135 -0.00124 -0.00074 -0.00063 0.00033 0.00072 0.00032 0.00031 0.00071 0.00030 -0.00017 0.00023 -0.00018 0.00130 0.00120 -0.00031 -0.00042 2.25609 2.25534 2.94528 3.02207 2.89402 2.07616 2.94678 3.01188 2.89665 2.07657 2.08115 2.08799 3.01869 2.77756 2.08542 2.77356 2.08945 2.57864 2.06447 2.06380 1.75395 1.76227 2.05557 1.83807 1.97256 2.04392 1.73434 1.76244 2.05766 1.86700 1.96664 2.03937 1.64015 1.96036 1.98427 1.95881 1.99048 1.91743 1.78291 1.96051 1.93037 1.95490 1.93635 1.89754 1.78865 1.98858 1.90139 1.98007 1.91177 1.89038 1.87467 2.17656 2.22725 1.87356 2.17681 2.22839 3.12661 3.13917 3.16147 3.15315 1.02649 3.05122 -1.04099 -0.85897 1.16575 -2.92646 -3.10707 -1.08235 1.10863 -0.60691 1.49076 -2.66881 1.21800 -2.96751 -0.84390 -2.81328 -0.71560 1.40801 0.57397 -2.66516 -1.24479 1.79926 2.82954 -0.40960 -1.05348 -3.07950 1.00890 0.85720 -1.16882 2.91958 3.10086 1.07484 -1.11994 0.68576 2.83200 -1.33849 -1.13998 1.00625 3.11894 2.87883 -1.25812 0.85458 -0.56883 2.66723 1.23674 -1.81039 -2.82423 0.41183 -0.04812 -2.20008 1.96864 -2.14970 1.98152 -0.13295 2.00952 -0.14244 -2.25691 -0.00292 3.04056 -3.04328 0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000030 0.008969 0.001565 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.368647e-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 1 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 10 11 5 6 8 12 5 7 9 13 14 15 7 10 16 11 17 9 18 19 1.194 1.1936 1.5584 1.5991 1.5314 1.0987 1.5594 1.5936 1.5328 1.0989 1.1012 1.1049 1.5977 1.47 1.1035 1.4678 1.1057 1.3646 1.0925 1.0922 -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 = -0.0001|-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 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 5 5 5 6 6 8 5 5 5 7 7 9 3 3 3 4 4 14 3 3 3 7 7 10 4 4 4 6 6 11 3 3 9 4 4 8 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 6 8 12 8 12 12 7 9 13 9 13 13 4 14 15 14 15 15 7 10 16 10 16 16 6 11 17 11 17 17 9 18 18 8 19 19 100.501 100.9654 117.7873 105.3011 113.0244 117.1008 99.3766 100.9985 117.9094 106.9363 112.6787 116.8441 93.9824 112.3073 113.6646 112.2324 114.0297 109.8991 102.1534 112.3342 110.6274 111.9917 110.9425 108.7097 102.4736 113.9606 108.9475 113.4499 109.5321 108.2947 107.4133 124.6961 127.6117 107.3435 124.7207 127.6827 -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 A37 A38 A39 1 2 1 10 11 10 6 7 6 15 19 15 -1 -1 -2 179.3791 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0 179.427 181.1049 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 D52 D53 D54 D55 D56 D57 D58 D59 D60 6 6 6 8 8 8 12 12 12 5 5 5 8 8 8 12 12 12 5 5 6 6 12 12 7 7 7 9 9 9 13 13 13 5 5 5 9 9 9 13 13 13 5 5 7 7 13 13 3 3 3 10 10 10 16 16 16 3 3 18 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 4 14 15 4 14 15 4 14 15 7 10 16 7 10 16 7 10 16 9 18 9 18 9 18 3 14 15 3 14 15 3 14 15 6 11 17 6 11 17 6 11 17 8 19 8 19 8 19 4 11 17 4 11 17 4 11 17 4 19 4 58.7987 174.8084 -59.6376 -49.2179 66.7918 -167.6542 -178.0186 -62.0089 63.5451 -34.7522 85.4199 -152.8992 69.801 -170.027 -48.346 -161.1896 -41.0175 80.6634 32.9367 -152.7405 -71.2732 103.0496 162.1774 -23.4998 -60.3619 -176.4344 57.7745 49.0812 -66.9912 167.2176 177.6539 61.5814 -64.2097 39.2978 162.2753 -76.677 -65.3228 57.6546 178.7023 164.9717 -72.0509 48.9968 -32.5181 152.8881 70.9368 -103.6571 -161.774 23.6321 -2.7758 -126.0966 112.7763 -123.1867 113.4925 -7.6346 115.1466 -8.1742 -129.3013 -0.242 174.1426 -174.349 -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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:8,9,5,10,11,3,4,6,7,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:1.3,2.3,4.2,5.2,10.1,11.1/rA:19N1N1CCCCCC3C3C2C2HHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s4s8;s1s6;s2s7;s3;s4;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.417702 0.000000 3.509391 4.570706 0.000000 4.544393 3.529974 2.274771 0.000000 3.967093 4.825215 1.562768 1.563001 0.000000 2.609788 3.525664 1.576615 2.463254 2.425011 0.000000 3.517013 2.609251 2.463695 1.575717 2.404138 1.576667 0.000000 4.874114 4.267006 1.530775 2.326279 2.372304 2.467193 2.891259 0.000000 5.355148 3.633967 2.323816 1.531459 2.371844 2.863101 2.495657 1.345863 0.000000 1.155007 4.490586 2.508211 3.536614 3.113365 1.454792 2.510840 3.776704 4.234537 0.000000 4.488343 1.154968 3.554856 2.523117 3.721933 2.517490 1.454296 3.485981 2.903509 3.512833 0.000000 3.490024 5.539014 1.093492 3.324460 2.278465 2.262010 3.451323 2.244539 3.296290 2.717873 4.546753 0.000000 5.301194 3.822690 3.324982 1.093288 2.280865 3.456963 2.255806 3.296273 2.242269 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N 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.16035 0.82965 0.94768 0.72945 1.06294 0.84256 0.84118 0.15479 0.20196 0.19969 1.16035 0.82965 0.94771 0.73046 0.93518 0.95004 0.86147 0.18496 0.17552 0.19840 1.17438 0.81407 0.72936 0.62340 0.90955 0.82872 0.86838 0.17166 0.07845 0.06150 1.17438 0.81409 0.72912 0.61319 0.87615 0.81894 0.91200 0.07473 0.03683 0.18732 1.17435 0.81411 0.72850 0.64983 0.87430 0.91296 0.85934 0.16321 0.25035 0.10204 1.17433 0.81401 0.72848 0.61367 0.83219 0.88389 0.91584 0.05622 0.04014 0.13852 1.17433 0.81403 0.72821 0.61023 0.86591 0.87291 0.89416 0.07831 0.03990 0.11876 1.17443 0.81406 0.75657 0.50096 0.87684 0.79151 0.92807 -0.00012 0.21607 0.15593 1.17444 0.81408 0.75711 0.51075 0.95402 0.77579 0.86404 0.14203 0.19312 0.03243 1.17458 0.81365 0.78331 0.29773 0.94490 0.80699 0.80257 0.13504 0.22511 0.22550 1.17457 0.81366 0.78268 0.30479 0.86333 0.87497 0.81604 0.18181 0.17813 0.20747 0.51820 0.20137 0.51901 0.20333 0.51410 0.21841 0.51818 0.23478 0.50152 0.19598 0.50206 0.20055 0.52078 0.21484 0.51980 0.21486 1.3803 -4.2429 -0.6651 4.5110 -81.2020 -70.7932 -58.3360 -3.1071 -3.6280 -2.8855 -11.0916 -0.6828 11.7744 -3.1071 -3.6280 -2.8855 50.5344 -14.8440 2.5982 -21.6963 -30.5397 0.4935 -1.2502 -0.2323 -3.2433 -5.6531 -1185.9821 -835.6901 -249.8087 11.0409 -31.0039 -43.4512 -20.8326 -9.5197 -13.9373 -349.0821 -203.8583 -160.6962 -9.9710 -13.8556 -5.9065 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:8,9,5,10,11,3,4,6,7,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:1.3,2.3,4.2,5.2,10.1,11.1/rA:19N1N1CCCCCC3C3C2C2HHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s4s8;s1s6;s2s7;s3;s4;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.521040 0.000000 3.580254 4.677178 0.000000 4.621545 3.608343 2.279861 0.000000 4.015696 4.894665 1.558410 1.559352 0.000000 2.663875 3.614093 1.599146 2.488439 2.427819 0.000000 3.588663 2.661352 2.487121 1.593650 2.404381 1.597717 0.000000 4.944698 4.389096 1.531449 2.336409 2.383679 2.489006 2.915864 0.000000 5.436575 3.733403 2.336304 1.532829 2.386037 2.891918 2.512468 1.364611 0.000000 1.194042 4.564651 2.550428 3.579515 3.134692 1.469978 2.544114 3.814497 4.280135 0.000000 4.558150 1.193641 3.616673 2.567879 3.750934 2.563893 1.467785 3.562890 2.965558 3.549604 0.000000 3.531328 5.643420 1.098688 3.336837 2.287397 2.266884 3.470784 2.255100 3.321450 2.737068 4.603909 0.000000 5.369383 3.865533 3.337331 1.098910 2.289838 3.478237 2.257827 3.319271 2.253539 4.424255 2.969672 4.354993 0.000000 4.956648 5.763539 2.223562 2.223466 1.101247 3.441562 3.421854 2.689566 2.692588 4.144497 4.674433 2.691917 2.691098 0.000000 3.468867 5.279584 2.243114 2.248426 1.104856 2.673420 2.635588 3.393488 3.397299 2.850570 4.092029 2.722685 2.734472 1.806020 0.000000 3.196841 3.378269 2.240182 3.210136 3.375481 1.103530 2.242960 2.634885 3.176772 2.102216 2.600978 2.755936 4.207721 4.302071 3.756776 0.000000 3.306484 3.186883 3.178015 2.215071 2.754770 2.226315 1.105680 3.896135 3.473626 2.543183 2.096615 4.033471 2.525358 3.781149 2.536108 3.014428 0.000000 5.595907 4.962355 2.333167 3.406126 3.404739 3.231723 3.869013 1.092508 2.208051 4.500252 4.306456 2.682349 4.351221 3.572052 4.394438 3.061163 4.888986 0.000000 6.434854 3.754266 3.405589 2.334398 3.407252 3.837993 3.261316 2.208407 1.092156 5.263343 3.291435 4.353498 2.680101 3.575742 4.399420 3.949689 4.211813 2.698999 0.000000 1.4669494 1.1693373 0.7948556 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= 126 126 126 126 126 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3296 LenP2D= 12268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.96D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 126 126 126 126 126 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -456.409257622944 -456.392119454840 0.017138168105 -456.502900769211 -0.110781314371 -456.529487980744 -0.026587211533 -456.550846788092 -0.021358807348 -456.551283618350 -0.000436830259 -456.551295508592 -0.000011890242 -456.551301852313 -0.000006343721 -456.551258473262 0.000043379051 -456.551257704151 0.000000769111 -456.551258776613 -0.000001072463 -456.551258785198 -0.000000008584 -456.551258837367 -0.000000052169 -456.551258837831 -0.000000000464 -456.551258837872 -0.000000000041 -456.551258837873 -0.000000000001 -456.551258837891 -0.000000000018 -456.551258838 17 4.546661901531e+02 -2.167940647982e+03 7.029565447417e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.43049956e-01 -1.66926869e+00 -2.61653281e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.082661998 0.020514526 -0.020648097 0.055601038 0.058988850 0.031602253 0.005593893 -0.007253451 -0.004767492 -0.003292766 -0.009654158 -0.000446557 -0.000324828 0.002481957 0.000909956 -0.000866869 0.002168246 0.012616798 -0.002149091 0.003695421 -0.011607520 -0.014583947 -0.005238880 0.000157226 0.002868821 0.003327578 -0.014663783 0.072557208 -0.015823766 0.019794988 -0.049868940 -0.049456408 -0.030216888 -0.003082609 -0.000145169 0.002218925 0.001916774 0.002046997 -0.002765233 0.003442427 -0.002071825 0.002596469 -0.005052621 0.005072249 -0.002675981 -0.002747414 -0.002777735 -0.008742857 0.003498450 -0.003253942 0.007612694 0.005392967 -0.003455376 0.013921168 0.013759506 0.000834887 0.005103930 0.082661998 0.022457559 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -456.560648822680 -456.560667547152 -0.000018724471 -456.560667527019 0.000000020133 -456.560667705817 -0.000000178799 -456.560667860400 -0.000000154582 -456.560667870857 -0.000000010457 -456.560667872121 -0.000000001265 -456.560667872209 -0.000000000088 -456.560667872207 0.000000000002 -456.560667872208 -0.000000000001 -456.560667872 10 4.541316777641e+02 -2.155011108452e+03 6.968044026038e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 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 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 -14.028830 -14.026523 -9.979736 -9.979538 -9.962105 -9.960138 -9.950152 -9.950059 -9.929288 -9.928773 -9.928111 -0.861394 -0.848609 -0.837373 -0.738830 -0.707299 -0.670697 -0.612002 -0.548334 -0.513039 -0.509669 -0.494105 -0.466096 -0.429090 -0.403874 -0.379396 -0.365050 -0.358117 -0.349538 -0.344168 -0.326261 -0.317927 -0.310960 -0.308690 -0.303450 -0.295428 -0.293130 -0.242945 -0.060386 -0.041805 -0.036275 -0.018498 -0.016585 0.059725 0.072710 0.075869 0.092546 0.096194 0.105942 0.108841 0.121238 0.125208 0.136746 0.149208 0.163660 0.169966 0.184428 0.195206 0.208440 0.219722 0.236846 0.256269 0.265999 0.270379 0.279487 0.291068 0.300327 0.315429 0.328458 0.345801 0.356970 0.361649 0.370316 0.380549 0.383237 0.393327 0.405358 0.422087 0.451313 0.463408 0.470395 0.485092 0.488765 0.505697 0.525074 0.529440 0.575178 0.582514 0.592542 0.633296 0.643505 0.660776 0.662987 0.676983 0.706010 0.791366 0.812793 0.885418 0.901423 0.930267 0.964575 0.972809 1.009275 1.038202 1.065706 1.128668 1.172513 1.189210 1.199690 1.240790 1.300403 1.302398 1.330175 1.387550 1.462132 22.349714 22.475261 22.491113 22.550456 22.591926 22.618936 22.631715 22.645541 22.675951 31.472423 31.476829 22.047890 22.047860 15.958142 15.957815 15.948554 15.948506 15.958450 15.958370 15.954676 15.956964 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6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.16045 0.82960 0.95485 0.75466 1.03700 0.83464 0.83255 0.16436 0.21659 0.21459 1.16045 0.82960 0.95469 0.75565 0.91866 0.93881 0.84723 0.19766 0.18691 0.21346 1.17440 0.81407 0.73004 0.62663 0.90817 0.81895 0.86871 0.17249 0.08387 0.05202 1.17440 0.81409 0.72983 0.61674 0.87429 0.81326 0.90962 0.07122 0.03667 0.18877 1.17435 0.81412 0.72835 0.65177 0.87201 0.91403 0.85859 0.15932 0.25805 0.09634 1.17437 0.81400 0.72954 0.61902 0.82136 0.87598 0.91735 0.05126 0.05029 0.14011 1.17436 0.81403 0.72867 0.61286 0.86047 0.86500 0.89307 0.07837 0.04007 0.11770 1.17447 0.81409 0.75569 0.51736 0.87205 0.78321 0.92081 -0.00127 0.21646 0.15057 1.17448 0.81410 0.75668 0.52622 0.94332 0.76725 0.86265 0.13137 0.19649 0.03295 1.17465 0.81372 0.78766 0.32666 0.93033 0.79232 0.78646 0.12162 0.22777 0.23132 1.17464 0.81371 0.78700 0.33294 0.84826 0.86344 0.79853 0.18057 0.17336 0.21314 0.51575 0.20848 0.51640 0.21068 0.51244 0.21946 0.51420 0.24056 0.50740 0.18944 0.50747 0.19417 0.51178 0.23376 0.51104 0.23445 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N C C C C C C C C C H H H H H H H H 0.000712 -0.003110 -0.249348 -0.228895 -0.526933 -0.193273 -0.184613 -0.203444 -0.205510 -0.192494 -0.185589 0.275767 0.272916 0.268095 0.245235 0.303159 0.298356 0.254455 0.254514 0.00000 5.54370209e-01 -1.67807889e+00 -2.23784691e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4091 -4.2653 -0.5688 4.5278 -81.6253 -71.9714 -58.4247 -3.0633 -3.1153 -2.7464 -10.9515 -1.2976 12.2491 -3.0633 -3.1153 -2.7464 51.8367 -15.5530 3.9498 -22.6983 -31.1775 1.6054 -0.4959 -0.2488 -2.7210 -5.4153 -1223.2501 -875.5163 -250.3364 10.4733 -25.1712 -46.3777 -16.8779 -6.5325 -12.6741 -363.1839 -208.3368 -166.4786 -9.8492 -12.2994 -6.6042 0 -456.5606679 3.491E-9 6.646E-5 -8.1421754,-0.9647561,9.1069315,-2.277518,-2.3161534,-2.0418745 C01 [X(C9H8N2)] 0.5543702 -1.6780789 -0.2237847 @ 0.000117732 -0.000044991 -0.000000060 -0.000111450 -0.000028053 -0.000035329 0.000051523 -0.000056387 0.000034494 0.000074300 0.000060602 0.000089039 -0.000006460 0.000075183 0.000028118 -0.000051324 0.000067783 -0.000172695 -0.000167246 0.000066808 0.000074397 -0.000003851 0.000100608 0.000024465 -0.000012993 -0.000164769 -0.000092988 -0.000067074 0.000043178 0.000048896 0.000205268 -0.000052329 0.000080531 -0.000019955 0.000013059 -0.000009805 0.000011880 0.000011869 0.000013018 -0.000013674 -0.000023986 -0.000034844 -0.000016539 -0.000007218 -0.000048398 0.000013523 -0.000034451 0.000007357 0.000011279 -0.000033395 0.000007991 -0.000000373 0.000008877 -0.000014291 -0.000014567 -0.000002389 0.000000104 136.1097 AuxInfo=1/0/N:8,9,5,10,11,3,4,6,7,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:1.3,2.3,4.2,5.2,10.1,11.1/rA:19N1N1CCCCCC3C3C2C2HHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s4s8;s1s6;s2s7;s3;s4;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000240304 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H8N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 136.1097 0 1 AuxInfo=1/0/N:8,9,5,10,11,3,4,6,7,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:1.3,2.3,4.2,5.2,10.1,11.1/rA:19N1N1CCCCCC3C3C2C2HHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s4s8;s1s6;s2s7;s3;s4;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25904.inp" -scrdir="/scratch/" chk=000240304-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 000240304 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000224 0.000074 0.004205 0.001171 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.879393e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 547.5143572152 126 296 126 38 38 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:8,9,5,10,11,3,4,6,7,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:1.3,2.3,4.2,5.2,10.1,11.1/rA:19N1N1CCCCCC3C3C2C2HHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s4s8;s1s6;s2s7;s3;s4;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.521039 0.000000 3.580254 4.677177 0.000000 4.621545 3.608343 2.279861 0.000000 4.015696 4.894665 1.558410 1.559352 0.000000 2.663875 3.614092 1.599147 2.488439 2.427820 0.000000 3.588663 2.661351 2.487121 1.593650 2.404381 1.597717 0.000000 4.944698 4.389096 1.531449 2.336410 2.383679 2.489007 2.915864 0.000000 5.436575 3.733402 2.336304 1.532830 2.386037 2.891919 2.512468 1.364611 0.000000 1.194041 4.564650 2.550429 3.579515 3.134692 1.469978 2.544113 3.814497 4.280135 0.000000 4.558149 1.193642 3.616672 2.567878 3.750934 2.563892 1.467785 3.562890 2.965558 3.549604 0.000000 3.531328 5.643420 1.098689 3.336838 2.287398 2.266884 3.470784 2.255101 3.321450 2.737068 4.603909 0.000000 5.369382 3.865533 3.337331 1.098910 2.289838 3.478237 2.257826 3.319272 2.253540 4.424254 2.969671 4.354994 0.000000 4.956648 5.763538 2.223562 2.223466 1.101247 3.441562 3.421854 2.689566 2.692588 4.144497 4.674432 2.691917 2.691098 0.000000 3.468868 5.279584 2.243115 2.248426 1.104857 2.673420 2.635588 3.393488 3.397299 2.850570 4.092028 2.722686 2.734472 1.806020 0.000000 3.196840 3.378269 2.240182 3.210136 3.375481 1.103530 2.242960 2.634886 3.176772 2.102215 2.600978 2.755936 4.207721 4.302070 3.756776 0.000000 3.306484 3.186882 3.178015 2.215071 2.754771 2.226315 1.105680 3.896136 3.473626 2.543182 2.096615 4.033471 2.525358 3.781149 2.536108 3.014427 0.000000 5.595907 4.962355 2.333167 3.406126 3.404738 3.231723 3.869013 1.092507 2.208050 4.500252 4.306456 2.682349 4.351221 3.572052 4.394438 3.061163 4.888986 0.000000 6.434854 3.754266 3.405589 2.334398 3.407251 3.837993 3.261316 2.208407 1.092156 5.263343 3.291435 4.353498 2.680102 3.575742 4.399421 3.949690 4.211814 2.698999 0.000000 C9H8N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:8,9,5,10,11,3,4,6,7,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:1.3,2.3,4.2,5.2,10.1,11.1/rA:19N1N1CCCCCC3C3C2C2HHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s4s8;s1s6;s2s7;s3;s4;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 1.4669493 1.1693373 0.7948556 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= 3403 NPrTT= 17646 LenC2= 3296 LenP2D= 12268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.96D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 126 126 126 126 126 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -456.427539028263 -456.389973405034 0.037565623228 -456.504900406662 -0.114927001628 -456.539427540300 -0.034527133638 -456.560238377331 -0.020810837030 -456.560774072064 -0.000535694734 -456.560786383303 -0.000012311239 -456.560793922503 -0.000007539200 -456.560795177097 -0.000001254594 -456.560663478576 0.000131698521 -456.560663584437 -0.000000105861 -456.560663543872 0.000000040565 -456.560663662870 -0.000000118998 -456.560663672210 -0.000000009340 -456.560663673307 -0.000000001097 -456.560663673327 -0.000000000020 -456.560663673337 -0.000000000010 -456.560663673335 0.000000000002 -456.560663673 18 4.541317028882e+02 -2.155011175014e+03 6.968044512374e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 939524096 MDV= 907444160 LenX= 907444160 LenY= 907427843 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33077949. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.57D-15 1.67D-09 XBig12= 1.73D+02 5.88D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.57D-15 1.67D-09 XBig12= 1.40D+02 2.69D+00. 57 vectors produced by pass 2 Test12= 5.57D-15 1.67D-09 XBig12= 8.20D-01 1.15D-01. 57 vectors produced by pass 3 Test12= 5.57D-15 1.67D-09 XBig12= 6.34D-04 2.42D-03. 36 vectors produced by pass 4 Test12= 5.57D-15 1.67D-09 XBig12= 1.27D-07 6.41D-05. 4 vectors produced by pass 5 Test12= 5.57D-15 1.67D-09 XBig12= 1.38D-11 3.84D-07. 2 vectors produced by pass 6 Test12= 5.57D-15 1.67D-09 XBig12= 1.68D-15 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 270 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.522 -2.908 91.209 3.055 1.191 76.225 218.910 -14.886 153.838 7.501 3.209 140.530 (Enter /mnt/data/applications/G09/g09/l716.exe) PT618.900S Thu Feb 1 19:46:47 2018 -14.02883 -14.02652 -9.97973 -9.97954 -9.96210 -9.96013 -9.95015 -9.95006 -9.92929 -9.92877 -9.92811 -0.86139 -0.84861 -0.83737 -0.73883 -0.70730 -0.67070 -0.61200 -0.54833 -0.51304 -0.50967 -0.49410 -0.46609 -0.42909 -0.40387 -0.37939 -0.36505 -0.35812 -0.34954 -0.34417 -0.32626 -0.31793 -0.31096 -0.30869 -0.30345 -0.29543 -0.29313 -0.24294 -0.06039 -0.04180 -0.03627 -0.01850 -0.01658 0.05973 0.07271 0.07587 0.09255 0.09620 0.10594 0.10885 0.12124 0.12521 0.13675 0.14921 0.16366 0.16997 0.18443 0.19521 0.20844 0.21972 0.23685 0.25627 0.26600 0.27038 0.27949 0.29108 0.30032 0.31543 0.32846 0.34580 0.35698 0.36165 0.37032 0.38055 0.38324 0.39333 0.40536 0.42209 0.45131 0.46341 0.47040 0.48509 0.48877 0.50570 0.52507 0.52944 0.57518 0.58252 0.59254 0.63330 0.64352 0.66078 0.66299 0.67699 0.70602 0.79137 0.81280 0.88541 0.90142 0.93027 0.96457 0.97281 1.00927 1.03820 1.06571 1.12867 1.17251 1.18921 1.19968 1.24079 1.30040 1.30240 1.33018 1.38755 1.46213 22.34971 22.47526 22.49111 22.55046 22.59192 22.61894 22.63172 22.64554 22.67595 31.47242 31.47683 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N C C C C C C C C C H H H H H H H H 0.000709 -0.003128 -0.249362 -0.228858 -0.526958 -0.193225 -0.184648 -0.203459 -0.205502 -0.192500 -0.185570 0.275769 0.272896 0.268100 0.245244 0.303156 0.298360 0.254459 0.254518 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N C C C C C C C C C 0.000709 -0.003128 0.026407 0.044038 -0.013615 0.109930 0.113712 0.051000 0.049016 -0.192500 -0.185570 0.00000 -5.21816257e-01 -1.68938954e+00 2.16656077e-01 1.12522223e+02 -2.90810095e+00 9.12089650e+01 3.05458503e+00 1.19128287e+00 7.62247145e+01 -19.3910 -9.9852 -0.0005 -0.0004 0.0000 13.3880 75.5185 121.1664 134.4465 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 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 75.3915 121.1307 134.4338 167.8760 289.0894 345.2560 419.7125 443.8870 475.4496 482.4799 538.1516 558.2589 661.0763 730.3915 762.1081 800.1130 838.4990 890.5296 902.0667 917.0307 919.3910 934.4291 980.3865 989.9468 1000.4392 1023.2785 1040.0662 1094.3416 1112.2247 1147.6654 1164.8885 1200.1971 1234.3576 1250.1439 1264.7585 1266.2162 1289.5266 1318.0062 1329.8211 1473.6137 1583.7120 2186.9074 2193.5496 3021.8995 3026.4906 3049.4648 3101.9757 3105.5718 3110.6279 3170.7718 3202.2213 6.4344 6.3868 6.3486 5.8870 6.5297 3.9162 5.8950 2.5086 7.8243 5.4406 3.8930 4.4023 3.4609 1.7257 5.4563 4.3879 3.0866 3.2966 2.4049 3.0996 2.7296 1.4467 2.4175 1.9178 2.4573 2.1863 2.1750 1.1992 1.1268 1.3870 1.3867 1.4988 1.3239 1.4186 1.3846 1.3472 1.5226 1.4962 1.6609 1.1008 5.7763 12.5476 12.5507 1.0670 1.0792 1.0849 1.0895 1.1000 1.0970 1.0883 1.1096 0.0215 0.0552 0.0676 0.0978 0.3215 0.2750 0.6118 0.2912 1.0421 0.7462 0.6643 0.8084 0.8911 0.5424 1.8672 1.6551 1.2786 1.5403 1.1530 1.5358 1.3594 0.7442 1.3690 1.1073 1.4491 1.3488 1.3862 0.8462 0.8213 1.0764 1.1087 1.2720 1.1884 1.3063 1.3050 1.2726 1.4918 1.5313 1.7306 1.4085 8.5359 35.3568 35.5805 5.7407 5.8242 5.9443 6.1766 6.2507 6.2539 6.4464 6.7040 6.1503 1.3436 5.4720 4.5879 0.5979 1.3525 0.6048 1.5432 0.1939 0.6802 0.4011 3.2666 4.9788 58.9790 1.5275 10.2806 8.4281 3.9127 3.0687 2.2099 8.1872 1.5058 0.5901 0.5886 1.1847 2.6260 6.9851 3.2008 1.3786 1.8276 4.5297 6.1487 3.3568 2.7667 0.5639 1.5010 1.6627 5.5575 10.1818 11.6713 0.4112 15.0713 16.6499 16.5402 10.9486 1.9314 29.1354 14.6051 11.6187 2.2572 8.3256 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.08 0.26 -0.19 0.25 0.24 0.12 0.04 -0.10 0.13 -0.14 -0.06 -0.07 -0.13 -0.05 0.11 -0.03 -0.09 0.04 -0.05 -0.08 0.02 0.11 -0.16 -0.01 0.01 -0.10 -0.14 -0.06 0.07 -0.06 0.09 0.07 0.06 0.11 -0.10 0.25 -0.25 -0.04 -0.14 -0.14 -0.05 0.11 -0.21 -0.02 0.19 -0.10 -0.19 0.02 -0.04 -0.19 0.07 0.23 -0.21 -0.02 0.02 -0.11 -0.27 -0.18 0.26 0.20 0.28 0.05 -0.20 -0.09 -0.03 -0.14 0.10 -0.08 0.09 0.09 -0.10 -0.11 -0.04 -0.04 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