Gaussian 09 GINC-KIMIK2072 CBGUSER 000219233 EM64L-G09RevD.01 28-Nov-2017 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 173.06486099999995 0 1 AuxInfo=1/0/N:12,8,11,9,10,6,7,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.4/rA:24P4OO1NC3C3C3CC3C3C3CHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s2;s6;s7;s9s10;s8;s6;s7;s8;s8;s4;s4;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24343.inp" -scrdir="/scratch/" chk=000219233.chk nprocshared=4 mem=3GB #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 000219233 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 31 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 14.0030740 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 1.0078250 1 0 0 2 0 0 0 0 0 0 0 0 1 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 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 1 1 2 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 12 2 3 4 5 8 17 18 6 7 9 13 10 14 12 15 16 11 19 11 20 21 22 23 24 1.6789 1.4864 1.7496 1.8353 1.4475 1.0246 1.0271 1.394 1.3931 1.3996 1.0935 1.4015 1.0947 1.5198 1.1091 1.1086 1.3999 1.0879 1.3982 1.0884 1.0898 1.0967 1.0986 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 17 1 1 6 5 5 9 5 5 10 2 2 2 12 12 15 6 6 11 7 7 11 9 9 10 8 8 8 22 22 23 1 1 1 1 1 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 3 4 5 4 5 5 8 17 18 18 6 7 7 9 13 13 10 14 14 12 15 16 15 16 16 11 19 19 11 20 20 10 21 21 22 23 24 23 24 24 114.2048 99.7636 103.6801 115.158 117.6772 104.1617 116.3631 116.9362 115.7972 108.4122 120.2005 118.1683 121.6312 119.1137 121.4064 119.4775 119.0242 121.7076 119.2674 111.1768 101.0868 110.2926 111.9008 112.3082 109.5281 119.9075 120.0994 119.9931 119.9662 119.9343 120.0995 120.3567 119.7918 119.8514 111.0628 112.6007 111.3857 106.7526 107.4146 107.3452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 7 7 1 1 6 6 5 5 13 13 5 5 14 14 2 2 2 15 15 15 16 16 16 6 6 19 19 7 7 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 8 8 8 17 18 17 18 17 18 6 7 6 7 6 7 12 15 16 9 13 9 13 10 14 10 14 11 19 11 19 11 20 11 20 22 23 24 22 23 24 22 23 24 10 21 10 21 9 21 9 21 26.0075 149.3947 -103.3046 40.3666 -89.3589 163.0805 33.355 -66.5462 163.7282 -23.4846 156.5508 -150.6529 29.3825 80.4859 -99.4787 77.599 -163.4845 -47.6596 -179.7942 0.7692 0.1691 -179.2674 179.7563 -0.5588 -0.2077 179.4771 0.0275 179.9814 179.4751 -0.571 0.0498 -179.9354 -179.6428 0.3719 158.7704 -81.5674 39.0846 46.5602 166.2224 -73.1256 -77.1065 42.5557 163.2077 -0.1818 179.8714 179.8642 -0.0825 0.1427 -179.9105 -179.872 0.0747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 144 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 24 24 24 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= 5050 NPrTT= 25040 LenC2= 4785 LenP2D= 16030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.04D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00383 0.00543 0.00907 0.00954 0.01368 0.01626 0.02083 0.02092 0.02095 0.02100 0.02118 0.02133 0.02158 0.02348 0.05230 0.05548 0.05705 0.05760 0.07472 0.08707 0.10513 0.11563 0.11931 0.13914 0.14262 0.15222 0.15969 0.15994 0.16002 0.16011 0.16017 0.16104 0.16216 0.16290 0.21233 0.21958 0.22012 0.22297 0.23318 0.23486 0.24772 0.26612 0.28773 0.30982 0.32752 0.32835 0.33879 0.33943 0.34139 0.34282 0.34468 0.34853 0.35021 0.35113 0.37892 0.40717 0.41682 0.42222 0.43425 0.44155 0.45580 0.45788 0.46698 0.48833 0.62030 RFO step: Lambda=-4.60662650D-07. 1 2 3 0.00198590 0.00000360 0.00000000 0.00000283 0.00000067 0.00000067 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 3.31830 3.03121 3.25321 3.50725 2.81443 1.92480 1.92564 2.67332 2.67295 2.66989 2.06976 2.67001 2.07115 2.89596 2.08494 2.09160 2.67495 2.07003 2.67379 2.06992 2.07093 2.09121 2.08759 2.08593 1.95545 1.66306 1.92445 2.12228 1.95234 1.82205 2.04134 2.10768 2.07783 2.04915 2.11059 2.06081 2.11164 2.08259 2.09225 2.10834 2.08314 2.07897 2.12106 1.94747 1.80697 1.90332 1.94712 1.94437 1.90942 2.09548 2.09242 2.09528 2.09520 2.09218 2.09580 2.09831 2.09220 2.09268 1.91907 1.94071 1.93286 1.88373 1.89219 1.89388 0.42492 2.64564 -1.76173 2.81237 -0.66729 -1.37716 1.42636 0.84872 -2.63094 -0.97155 2.15174 3.12321 -0.03668 0.79668 -2.36322 1.53204 -2.65480 -0.62329 3.12722 -0.01467 0.00447 -3.13743 -3.12834 0.01919 -0.00506 -3.14072 -0.00167 -3.14090 3.14022 0.00099 0.00286 -3.13727 3.13837 -0.00175 3.03722 -1.16073 0.94642 1.02540 3.11064 -1.06539 -1.11409 0.97115 3.07830 -0.00047 3.14115 3.13876 -0.00281 -0.00013 3.14143 3.13999 -0.00163 0.00009 -0.00050 -0.00008 -0.00002 0.00004 -0.00004 -0.00003 -0.00005 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00004 0.00007 0.00009 -0.00005 -0.00002 0.00005 -0.00006 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00004 -0.00003 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00017 -0.00060 -0.00058 -0.00009 0.00004 -0.00011 -0.00010 -0.00007 -0.00015 -0.00008 0.00004 0.00000 0.00003 -0.00009 0.00006 -0.00005 0.00002 -0.00002 -0.00003 -0.00003 -0.00002 0.00000 0.00007 -0.00003 -0.00004 0.00006 -0.00032 -0.00007 0.00015 0.00017 0.00006 0.00031 0.00027 -0.00032 -0.00003 -0.00001 0.00003 0.00000 -0.00002 0.00002 0.00002 0.00012 -0.00014 0.00023 -0.00018 0.00015 -0.00011 -0.00015 0.00007 0.00000 0.00001 -0.00001 -0.00003 -0.00005 0.00008 -0.00001 -0.00002 0.00004 -0.00003 0.00009 0.00032 -0.00026 -0.00001 -0.00013 -0.00154 -0.00161 -0.00147 0.00245 0.00332 0.00242 0.00329 0.00273 0.00360 -0.00059 -0.00141 -0.00041 -0.00123 -0.00056 -0.00138 -0.00012 -0.00025 -0.00019 -0.00086 -0.00110 -0.00002 -0.00025 0.00080 0.00127 -0.00002 0.00045 -0.00009 -0.00004 0.00015 0.00020 0.00016 -0.00002 -0.00032 -0.00050 0.00104 0.00075 0.00086 0.00119 0.00090 0.00101 0.00129 0.00100 0.00111 0.00023 0.00030 0.00018 0.00025 -0.00026 -0.00033 -0.00009 -0.00015 0.00005 -0.00032 0.00022 -0.00001 -0.00002 0.00000 0.00005 -0.00002 0.00012 0.00001 0.00000 0.00004 -0.00002 0.00004 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00033 -0.00041 -0.00043 -0.00020 0.00015 0.00043 0.00016 0.00046 -0.00043 0.00014 0.00009 -0.00008 -0.00001 0.00001 -0.00011 0.00010 -0.00003 0.00003 0.00000 0.00005 -0.00009 -0.00002 0.00006 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00003 -0.00011 -0.00009 0.00008 0.00001 0.00008 -0.00082 -0.00114 -0.00093 0.00039 0.00101 0.00040 0.00102 0.00088 0.00150 0.00125 0.00150 0.00103 0.00128 0.00084 0.00109 -0.00024 -0.00020 -0.00025 0.00012 0.00045 -0.00013 0.00019 -0.00027 -0.00037 -0.00001 -0.00012 0.00023 0.00013 -0.00010 -0.00020 0.00007 0.00014 0.00018 0.00025 -0.00023 -0.00018 -0.00021 -0.00019 -0.00013 -0.00017 -0.00022 -0.00017 -0.00021 -0.00017 -0.00009 -0.00007 0.00001 0.00002 -0.00006 -0.00004 -0.00013 0.00022 -0.00093 -0.00036 -0.00010 0.00002 -0.00011 -0.00006 -0.00009 -0.00003 -0.00008 0.00003 0.00004 0.00000 -0.00005 0.00004 -0.00003 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00005 -0.00002 0.00029 -0.00034 -0.00074 -0.00027 0.00030 0.00060 0.00021 0.00078 -0.00015 -0.00018 0.00006 -0.00008 0.00002 0.00001 -0.00013 0.00012 -0.00001 0.00015 -0.00014 0.00028 -0.00027 0.00014 -0.00005 -0.00016 0.00007 0.00002 0.00001 -0.00002 -0.00002 -0.00006 0.00008 -0.00001 -0.00005 0.00006 0.00001 -0.00002 0.00023 -0.00018 0.00000 -0.00005 -0.00236 -0.00275 -0.00240 0.00284 0.00433 0.00282 0.00431 0.00361 0.00510 0.00066 0.00009 0.00062 0.00005 0.00028 -0.00029 -0.00036 -0.00044 -0.00044 -0.00074 -0.00065 -0.00015 -0.00006 0.00054 0.00090 -0.00003 0.00033 0.00014 0.00009 0.00004 0.00000 0.00023 0.00011 -0.00014 -0.00025 0.00081 0.00057 0.00065 0.00100 0.00077 0.00085 0.00107 0.00083 0.00091 0.00006 0.00021 0.00010 0.00025 -0.00024 -0.00039 -0.00013 -0.00028 3.31851 3.03028 3.25285 3.50715 2.81446 1.92470 1.92558 2.67323 2.67292 2.66981 2.06979 2.67005 2.07115 2.89591 2.08498 2.09157 2.67496 2.07002 2.67378 2.06990 2.07092 2.09121 2.08764 2.08592 1.95575 1.66272 1.92371 2.12201 1.95264 1.82264 2.04155 2.10847 2.07768 2.04897 2.11065 2.06072 2.11166 2.08260 2.09212 2.10847 2.08314 2.07911 2.12092 1.94774 1.80670 1.90346 1.94706 1.94421 1.90949 2.09550 2.09242 2.09526 2.09518 2.09212 2.09589 2.09830 2.09215 2.09274 1.91907 1.94068 1.93309 1.88355 1.89219 1.89383 0.42256 2.64290 -1.76413 2.81522 -0.66295 -1.37434 1.43068 0.85233 -2.62584 -0.97089 2.15183 3.12383 -0.03663 0.79696 -2.36351 1.53168 -2.65524 -0.62373 3.12648 -0.01532 0.00431 -3.13749 -3.12780 0.02009 -0.00509 -3.14039 -0.00153 -3.14081 3.14027 0.00099 0.00308 -3.13715 3.13823 -0.00201 3.03802 -1.16015 0.94707 1.02640 3.11141 -1.06455 -1.11303 0.97198 3.07921 -0.00041 3.14136 3.13886 -0.00255 -0.00038 3.14104 3.13986 -0.00191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000500 0.000052 0.008403 0.001986 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.174517e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 12 2 3 4 5 8 17 18 6 7 9 13 10 14 12 15 16 11 19 11 20 21 22 23 24 1.756 1.604 1.7215 1.856 1.4893 1.0186 1.019 1.4147 1.4145 1.4128 1.0953 1.4129 1.096 1.5325 1.1033 1.1068 1.4155 1.0954 1.4149 1.0954 1.0959 1.1066 1.1047 1.1038 -DE/DX = 0.0001|-DE/DX = -0.0005|-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 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 2 2 2 3 3 4 1 1 1 17 1 1 6 5 5 9 5 5 10 2 2 2 12 12 15 6 6 11 7 7 11 9 9 10 8 8 8 22 22 23 1 1 1 1 1 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 3 4 5 4 5 5 8 17 18 18 6 7 7 9 13 13 10 14 14 12 15 16 15 16 16 11 19 19 11 20 20 10 21 21 22 23 24 23 24 24 112.0392 95.2864 110.2631 121.5978 111.8607 104.3955 116.9604 120.7613 119.0509 117.4075 120.9281 118.0755 120.9879 119.3235 119.8774 120.7992 119.3554 119.116 121.5277 111.5817 103.5318 109.0524 111.5615 111.4043 109.4016 120.0624 119.8866 120.0509 120.046 119.8732 120.0807 120.2242 119.874 119.9017 109.9544 111.1943 110.7446 107.9296 108.4145 108.5115 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3 4 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 7 7 1 1 6 6 5 5 13 13 5 5 14 14 2 2 2 15 15 15 16 16 16 6 6 19 19 7 7 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 8 8 8 17 18 17 18 17 18 6 7 6 7 6 7 12 15 16 9 13 9 13 10 14 10 14 11 19 11 19 11 20 11 20 22 23 24 22 23 24 22 23 24 10 21 10 21 9 21 9 24.346 151.5842 -100.9398 161.1371 -38.2327 -78.9056 81.7246 48.6278 -150.742 -55.6658 123.2854 178.9469 -2.1019 45.6463 -135.4024 87.7796 -152.1088 -35.7119 179.1765 -0.8406 0.2558 -179.7613 -179.2405 1.0994 -0.2899 -179.95 -0.0957 -179.9603 179.9216 0.0569 0.1636 -179.7522 179.8153 -0.1005 174.0197 -66.5047 54.226 58.7511 178.2267 -61.0426 -63.8328 55.6428 176.3735 -0.0267 179.9747 179.8378 -0.1608 -0.0076 179.991 179.908 -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|-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 0 173.06486099999995 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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|24 H 1S|2S 0.74219 1.22738 0.95318 1.02722 1.02393 0.23835 1.83211 1.83150 1.83166 0.16449 0.16515 0.16513 0.59882 0.57795 0.58449 0.33537 0.23134 0.20840 1.13232 0.85946 0.92921 0.93940 1.10892 1.18752 1.15380 0.35022 0.43475 0.42801 1.13251 0.85918 0.95195 1.00604 1.16917 1.11150 1.12097 0.46236 0.40245 0.41590 1.15930 0.83118 0.82184 0.83890 1.15474 1.00651 0.93307 0.54432 0.31912 0.25600 1.17430 0.81397 0.73826 0.57316 0.88553 0.91077 0.84901 0.04422 -0.01788 0.14813 1.17437 0.81403 0.75490 0.52588 0.91131 0.89816 0.81585 0.09150 0.04469 0.24636 1.17438 0.81403 0.75530 0.54280 0.88512 0.92983 0.80610 0.00938 0.22580 0.16428 1.17440 0.81427 0.74854 0.58806 0.81566 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AuxInfo=1/0/N:12,8,11,9,10,6,7,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.4/rA:24P4OO1NC3C3C3CC3C3C3CHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s2;s6;s7;s9s10;s8;s6;s7;s8;s8;s4;s4;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.755966 0.000000 1.604047 2.787513 0.000000 1.721525 2.569844 2.903500 0.000000 1.855955 2.964012 2.869589 2.827879 0.000000 2.853890 3.480642 4.173212 3.238856 1.414660 0.000000 2.813588 4.040211 3.128591 4.000258 1.414462 2.462195 0.000000 2.769997 1.489334 3.094527 3.925627 3.888460 4.582334 4.616572 0.000000 4.164180 4.801398 5.308643 4.585740 2.440302 1.412845 2.834902 5.758614 0.000000 4.137024 5.220359 4.536710 5.150058 2.440586 2.835523 1.412911 5.786332 2.453991 0.000000 4.670276 5.532080 5.454810 5.387504 2.814769 2.450208 2.449533 6.275986 1.415522 1.414910 0.000000 3.524925 2.499129 3.859189 4.913435 3.951929 4.530759 4.418241 1.532479 5.421904 5.329241 5.772553 0.000000 2.984165 3.238369 4.514817 2.920831 2.178200 1.095267 3.450149 4.513271 2.186417 3.930725 3.447941 4.658554 0.000000 2.902138 4.221772 2.615796 4.259610 2.170386 3.445514 1.096004 4.565374 3.930638 2.194779 3.452737 4.459138 4.340509 0.000000 3.610799 2.050453 4.003151 4.433939 4.827577 5.355775 5.669056 1.103304 6.559757 6.817600 7.204757 2.192829 5.098378 5.655509 0.000000 2.808980 2.125886 2.532749 4.071347 4.138840 5.096952 4.652739 1.106827 6.280516 5.927397 6.633937 2.193535 5.158783 4.345210 1.803789 0.000000 2.407239 3.535562 3.417151 1.018563 3.037908 3.336971 4.081890 4.886291 4.526455 5.098627 5.281981 5.780196 3.105195 4.391205 5.443677 4.979271 0.000000 2.388661 2.656935 3.413759 1.019007 3.740289 4.063945 4.942911 3.948538 5.437357 6.120135 6.325414 5.140983 3.556151 5.145588 4.212318 4.115222 1.741088 0.000000 5.030481 5.475107 6.293750 5.225739 3.434599 2.176787 3.930310 6.485082 1.095414 3.445979 2.180963 6.125075 2.519499 5.026043 7.180488 7.116128 5.129049 5.990917 0.000000 4.990097 6.117661 5.111959 6.085429 3.434603 3.930876 2.176655 6.529816 3.446227 1.095356 2.180686 5.981238 5.026080 2.531648 7.595513 6.558082 6.003942 7.061469 4.350367 0.000000 5.766118 6.586886 6.513095 6.441605 3.910659 3.441870 3.441504 7.288914 2.179455 2.179203 1.095890 6.671572 4.353578 4.360746 8.205929 7.665892 6.280774 7.377243 2.509930 2.510243 0.000000 4.492425 3.450653 4.562185 5.903911 4.984289 5.610837 5.295801 2.174995 6.434141 6.162984 6.681236 1.106620 5.759091 5.202522 2.527745 2.559963 6.792961 6.062475 7.131371 6.695740 7.526166 0.000000 3.282949 2.826716 3.472964 4.864843 3.349561 4.088947 3.527280 2.189284 4.843261 4.381806 4.968947 1.104706 4.470672 3.523834 3.112806 2.526012 5.608117 5.295685 5.657993 4.948563 5.850551 1.788202 0.000000 3.934833 2.723843 4.621891 5.112988 4.094407 4.319594 4.722208 2.182949 5.112482 5.456500 5.628618 1.103829 4.313420 4.999529 2.552779 3.109251 5.960216 5.321711 5.650010 6.196465 6.464022 1.792980 1.792519 0.000000 1.2100507 0.5499443 0.5007894 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5050 NPrTT= 25040 LenC2= 4764 LenP2D= 15811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.09D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -857.291981165703 -857.226562532105 0.065418633598 -857.535943015266 -0.309380483160 -857.634344858255 -0.098401842990 -857.715089664228 -0.080744805973 -857.719594472996 -0.004504808768 -857.720341893432 -0.000747420436 -857.720491481950 -0.000149588518 -857.720492963468 -0.000001481518 -857.720515510476 -0.000022547008 -857.720515306143 0.000000204333 -857.720515924581 -0.000000618439 -857.720516015865 -0.000000091284 -857.720516042617 -0.000000026752 -857.720516043535 -0.000000000918 -857.720516043597 -0.000000000062 -857.720516043635 -0.000000000038 -857.720516043640 -0.000000000005 -857.720516044 18 8.549678722120e+02 -3.682965940082e+03 1.137240599739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.80313598e-01 1.20583158e+00 3.79149384e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 15 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.057954648 0.048410103 0.083257274 0.008075996 0.014382578 0.015111721 0.037064235 -0.081422472 -0.076926242 0.007590509 -0.003180486 0.005758687 0.013991569 -0.008354940 0.002128610 0.001835961 0.012158997 0.007497291 -0.007915240 -0.010440693 -0.008461382 0.020479599 0.013377270 0.001781931 -0.001648313 0.007095046 0.003011457 -0.004392644 -0.005425930 -0.005078162 -0.009671969 0.006003111 -0.002075279 -0.000586155 0.003464773 -0.009310587 0.002375269 -0.001362931 -0.000038583 0.003112205 -0.000407790 0.001154159 0.001926725 -0.001005909 -0.007369385 -0.000428159 0.001866621 -0.000336141 -0.006773650 0.003913603 -0.001816568 -0.001904514 -0.004527344 -0.005789832 -0.000695192 0.004703068 0.001744484 -0.003158676 -0.002202356 -0.002672592 -0.003534978 0.001936245 -0.001065978 0.005314108 0.002282050 -0.002830007 -0.002377143 -0.004353845 -0.001066926 -0.000724894 0.003091230 0.003392050 0.083257274 0.020140387 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -857.745903420901 -857.745979207005 -0.000075786105 -857.745978915274 0.000000291731 -857.746034376208 -0.000055460933 -857.746034531740 -0.000000155532 -857.746034616219 -0.000000084479 -857.746034885036 -0.000000268817 -857.746034932814 -0.000000047778 -857.746034933011 -0.000000000197 -857.746034933138 -0.000000000127 -857.746034933141 -0.000000000003 -857.746034933142 -0.000000000001 -857.746034933 12 8.541000854837e+02 -3.640715698137e+03 1.116817637399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.472637 -18.771984 -18.719780 -13.999590 -9.942381 -9.930872 -9.924891 -9.923813 -9.922232 -9.922166 -9.921115 -9.884125 -6.443845 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20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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|24 H 1S|2S 0.74222 1.22736 0.95361 1.02730 1.02604 0.26536 1.83056 1.83021 1.83009 0.16501 0.16518 0.16529 0.57436 0.56639 0.56945 0.31521 0.24779 0.21477 1.13247 0.85936 0.94037 0.95395 1.07577 1.18614 1.12614 0.35441 0.48132 0.40242 1.13270 0.85910 0.96070 1.01201 1.18038 1.04096 1.09572 0.48739 0.41763 0.44254 1.15913 0.83145 0.80622 0.81652 0.99078 1.20336 0.94739 0.30002 0.58724 0.30242 1.17437 0.81402 0.73592 0.62156 0.85667 0.86872 0.88559 0.05178 0.11068 0.06701 1.17441 0.81404 0.75602 0.54736 0.88110 0.84006 0.88181 0.06562 0.08340 0.21789 1.17442 0.81403 0.75541 0.56234 0.87394 0.86965 0.85789 0.04410 0.21709 0.13525 1.17445 0.81426 0.74865 0.60119 0.82864 0.96272 0.77885 0.12188 0.14693 0.07968 1.17442 0.81415 0.75667 0.51788 0.87369 0.86330 0.86559 0.05335 0.19531 0.09811 1.17442 0.81415 0.75672 0.51856 0.87833 0.84769 0.87692 0.07778 0.08559 0.17802 1.17445 0.81416 0.75904 0.53044 0.89237 0.84642 0.85525 0.16769 0.11074 0.07263 1.17424 0.81440 0.72872 0.67036 0.91647 0.90413 0.89339 0.21053 0.18187 0.15572 0.51234 0.21403 0.50866 0.20082 0.51569 0.26650 0.50927 0.24687 0.48624 0.16664 0.48308 0.15885 0.51511 0.24999 0.51491 0.24911 0.51519 0.25106 0.50724 0.28226 0.50949 0.25837 0.50858 0.26453 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 24 P O O N C C C C C C C C H H H H H H H H H H H H 1.283812 -0.512337 -0.629113 -0.944519 -0.186304 -0.261703 -0.304110 -0.257244 -0.212462 -0.208192 -0.223170 -0.649834 0.273638 0.290519 0.217810 0.243861 0.347119 0.358070 0.234898 0.235981 0.233748 0.210506 0.232137 0.226890 0.00000 -7.65541302e-01 9.20477151e-01 4.54661831e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9458 2.3396 1.1556 3.2551 -70.5690 -85.2970 -69.5768 2.1608 1.5541 -4.0130 4.5786 -10.1494 5.5708 2.1608 1.5541 -4.0130 -70.6290 31.2945 -24.2638 -48.8688 22.6477 -29.8315 -23.5054 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-0.000006807 0.000006462 0.000005719 -0.000002038 0.000006935 0.000009755 0.000010628 0.000006036 -0.000015138 0.000002207 -0.000004542 -0.000010012 -0.000002347 -0.000004484 -0.000000730 0.000002732 -0.000006213 173.06486099999995 AuxInfo=1/0/N:12,8,11,9,10,6,7,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.4/rA:24P4OO1NC3C3C3CC3C3C3CHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s2;s6;s7;s9s10;s8;s6;s7;s8;s8;s4;s4;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000219233 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H12NO2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 173.06486099999995 0 1 AuxInfo=1/0/N:12,8,11,9,10,6,7,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.4/rA:24P4OO1NC3C3C3CC3C3C3CHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s2;s6;s7;s9s10;s8;s6;s7;s8;s8;s4;s4;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17118.inp" -scrdir="/scratch/" chk=000219233-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 000219233 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 31 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 14.0030740 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 1.0078250 1 0 0 2 0 0 0 0 0 0 0 0 1 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 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| 0.000499 0.000108 0.131449 0.035162 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.176346e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 812.0519138265 152 348 152 49 49 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 24 24 24 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 0 173.06486099999995 AuxInfo=1/0/N:12,8,11,9,10,6,7,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.4/rA:24P4OO1NC3C3C3CC3C3C3CHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s2;s6;s7;s9s10;s8;s6;s7;s8;s8;s4;s4;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.755967 0.000000 1.604046 2.787513 0.000000 1.721525 2.569844 2.903500 0.000000 1.855955 2.964012 2.869589 2.827879 0.000000 2.853891 3.480643 4.173212 3.238856 1.414660 0.000000 2.813588 4.040211 3.128590 4.000259 1.414463 2.462197 0.000000 2.769996 1.489335 3.094527 3.925627 3.888460 4.582334 4.616572 0.000000 4.164180 4.801399 5.308643 4.585740 2.440302 1.412845 2.834903 5.758614 0.000000 4.137024 5.220360 4.536710 5.150058 2.440586 2.835523 1.412911 5.786332 2.453992 0.000000 4.670276 5.532080 5.454810 5.387505 2.814769 2.450208 2.449534 6.275986 1.415523 1.414911 0.000000 3.524925 2.499129 3.859189 4.913435 3.951928 4.530760 4.418241 1.532478 5.421904 5.329241 5.772554 0.000000 2.984165 3.238370 4.514817 2.920831 2.178200 1.095267 3.450149 4.513271 2.186416 3.930725 3.447941 4.658554 0.000000 2.902138 4.221772 2.615796 4.259610 2.170386 3.445514 1.096003 4.565374 3.930638 2.194778 3.452737 4.459138 4.340509 0.000000 3.610799 2.050453 4.003152 4.433939 4.827576 5.355775 5.669056 1.103304 6.559757 6.817600 7.204757 2.192828 5.098379 5.655510 0.000000 2.808980 2.125886 2.532750 4.071347 4.138840 5.096952 4.652739 1.106826 6.280516 5.927397 6.633937 2.193534 5.158783 4.345210 1.803789 0.000000 2.407239 3.535563 3.417151 1.018563 3.037909 3.336971 4.081891 4.886292 4.526455 5.098627 5.281981 5.780196 3.105195 4.391205 5.443677 4.979272 0.000000 2.388661 2.656935 3.413759 1.019006 3.740289 4.063946 4.942912 3.948539 5.437357 6.120135 6.325414 5.140983 3.556151 5.145588 4.212319 4.115223 1.741088 0.000000 5.030482 5.475108 6.293750 5.225740 3.434599 2.176787 3.930311 6.485082 1.095414 3.445979 2.180963 6.125076 2.519500 5.026043 7.180489 7.116129 5.129050 5.990917 0.000000 4.990097 6.117662 5.111959 6.085430 3.434603 3.930876 2.176655 6.529815 3.446227 1.095356 2.180686 5.981237 5.026080 2.531648 7.595513 6.558082 6.003943 7.061469 4.350367 0.000000 5.766118 6.586886 6.513095 6.441605 3.910658 3.441870 3.441504 7.288914 2.179455 2.179203 1.095890 6.671572 4.353577 4.360746 8.205929 7.665892 6.280773 7.377243 2.509930 2.510243 0.000000 4.492425 3.450653 4.562186 5.903911 4.984288 5.610837 5.295801 2.174995 6.434141 6.162984 6.681236 1.106620 5.759091 5.202522 2.527744 2.559962 6.792961 6.062475 7.131372 6.695739 7.526166 0.000000 3.282949 2.826716 3.472964 4.864842 3.349561 4.088947 3.527280 2.189284 4.843261 4.381805 4.968947 1.104706 4.470672 3.523834 3.112806 2.526011 5.608116 5.295685 5.657994 4.948562 5.850551 1.788202 0.000000 3.934833 2.723843 4.621891 5.112988 4.094406 4.319595 4.722208 2.182949 5.112482 5.456500 5.628618 1.103828 4.313421 4.999529 2.552779 3.109251 5.960217 5.321712 5.650011 6.196464 6.464021 1.792980 1.792519 0.000000 C8H12NO2P 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 0 173.06486099999995 AuxInfo=1/0/N:12,8,11,9,10,6,7,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.4/rA:24P4OO1NC3C3C3CC3C3C3CHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s2;s6;s7;s9s10;s8;s6;s7;s8;s8;s4;s4;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.2100506 0.5499443 0.5007894 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= 5050 NPrTT= 25040 LenC2= 4764 LenP2D= 15811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.09D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 151 151 151 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -857.315821623105 -857.045065710892 0.270755912213 -857.380395754734 -0.335330043842 -856.888737495003 0.491658259731 -857.736428902345 -0.847691407342 -857.743030801947 -0.006601899602 -857.745856183128 -0.002825381182 -857.746095795875 -0.000239612747 -857.746119451625 -0.000023655750 -857.746122987803 -0.000003536178 -857.746137616987 -0.000014629184 -857.746136063233 0.000001553754 -857.746138182322 -0.000002119089 -857.746138154105 0.000000028217 -857.746138217157 -0.000000063053 -857.746138218588 -0.000000001430 -857.746138218772 -0.000000000184 -857.746138218775 -0.000000000003 -857.746138218779 -0.000000000003 -857.746138219 19 8.540995550712e+02 -3.640714788940e+03 1.116817181824e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 939524096 MDV= 871823105 LenX= 871823105 LenY= 871799560 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= 11628 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408896. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.73D-15 1.33D-09 XBig12= 2.28D+02 7.24D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.73D-15 1.33D-09 XBig12= 5.83D+01 1.23D+00. 72 vectors produced by pass 2 Test12= 6.73D-15 1.33D-09 XBig12= 1.70D-01 5.31D-02. 72 vectors produced by pass 3 Test12= 6.73D-15 1.33D-09 XBig12= 3.45D-05 5.46D-04. 45 vectors produced by pass 4 Test12= 6.73D-15 1.33D-09 XBig12= 9.86D-09 1.26D-05. 6 vectors produced by pass 5 Test12= 6.73D-15 1.33D-09 XBig12= 5.70D-13 8.01D-08. 1 vectors produced by pass 6 Test12= 6.73D-15 1.33D-09 XBig12= 2.30D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 340 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.936 9.611 92.969 -2.103 8.986 112.583 244.855 26.906 141.721 -10.742 26.689 256.077 (Enter /mnt/data/applications/G09/g09/l716.exe) PT911.800S 2017-11-28T06:06:45.000+01:00 -76.47265 -18.77200 -18.71980 -13.99959 -9.94238 -9.93090 -9.92490 -9.92382 -9.92224 -9.92217 -9.92112 -9.88412 -6.44385 -4.66087 -4.66013 -4.65837 -0.93026 -0.85856 -0.80178 -0.78972 -0.69669 -0.69010 -0.67589 -0.59177 -0.56067 -0.55415 -0.51957 -0.48459 -0.46786 -0.43634 -0.42500 -0.41561 -0.39958 -0.39618 -0.38804 -0.36593 -0.35718 -0.34275 -0.33362 -0.32202 -0.31699 -0.31171 -0.27733 -0.24893 -0.24410 -0.23873 -0.23177 -0.21764 -0.21256 -0.06950 -0.05262 -0.00460 0.03006 0.05528 0.07515 0.08867 0.10386 0.10804 0.11222 0.11430 0.12229 0.12906 0.13963 0.14240 0.15136 0.16443 0.16728 0.17163 0.19830 0.20121 0.20711 0.22493 0.24726 0.24932 0.26366 0.27145 0.27749 0.29005 0.31125 0.32169 0.32790 0.33951 0.35247 0.35308 0.36328 0.36920 0.38920 0.39084 0.39562 0.40195 0.41208 0.43143 0.43512 0.44150 0.46149 0.46992 0.48923 0.52134 0.54938 0.57430 0.57994 0.59735 0.60648 0.63718 0.65255 0.68518 0.72255 0.75053 0.77391 0.80338 0.81080 0.85059 0.86808 0.89469 0.89831 0.92284 0.92553 0.92826 0.94946 0.99392 1.00512 1.01593 1.04785 1.07768 1.08920 1.11035 1.11561 1.14480 1.16590 1.17275 1.23912 1.29171 1.33231 1.46792 1.52890 1.67499 4.67872 4.71217 4.79220 6.31235 22.29946 22.48810 22.52932 22.54097 22.62475 22.62922 22.66292 22.75960 31.42361 41.48496 41.53728 166.68222 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 24 P O O N C C C C C C C C H H H H H H H H H H H H 1.283396 -0.512208 -0.628986 -0.944409 -0.186583 -0.261452 -0.304125 -0.257225 -0.212454 -0.208217 -0.223168 -0.649726 0.273696 0.290517 0.217784 0.243864 0.347118 0.358071 0.234896 0.235995 0.233761 0.210474 0.232117 0.226864 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 P O O N C C C C C C C C 1.283396 -0.512208 -0.628986 -0.239221 -0.186583 0.012243 -0.013609 0.204423 0.022442 0.027778 0.010593 0.019729 0.00000 8.90174160e-01 3.94897487e-02 -9.20046467e-01 1.46936016e+02 9.61054713e+00 9.29693038e+01 -2.10283525e+00 8.98558874e+00 1.12582629e+02 -4.9710 -0.0018 -0.0014 -0.0008 11.2831 14.6598 32.7337 42.2328 48.6257 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 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|A|A|A 32.3048 42.1117 48.3636 108.4524 133.7923 159.0208 200.8022 212.4686 253.1752 266.9324 327.3492 356.4545 364.9046 402.6198 439.0730 452.3278 490.5314 495.6740 606.2108 613.8913 686.1415 704.7421 763.9058 800.0575 823.3816 866.3907 867.6842 944.5712 963.0436 987.7543 992.5884 1009.6885 1014.9974 1023.2425 1024.6972 1079.7834 1091.3475 1095.5592 1145.6179 1174.2617 1186.1823 1275.6682 1309.9661 1355.6770 1381.9036 1387.7559 1428.5333 1461.6477 1465.0581 1466.5189 1479.1183 1561.9238 1588.7522 1596.3557 2984.0312 3003.6115 3069.4841 3081.1828 3101.4400 3128.8570 3137.5105 3146.4298 3156.3173 3168.1923 3542.2215 3690.3610 2.4494 3.5914 3.7260 4.3550 4.6394 2.0566 1.4646 4.7723 1.8709 4.3527 1.8427 4.8356 3.4602 2.7490 3.5614 2.6439 2.3390 2.9915 6.0771 6.2314 6.0039 2.0468 1.5706 1.1283 6.0519 3.2297 1.2424 1.3519 1.4140 5.5488 1.3809 1.3242 7.8254 2.9227 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