Gaussian 09 GINC-KIMIK2024 CBGUSER 000136238 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 187.11286099999995 0 1 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,6,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:23P2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s2;s3;s4;s5;s7;s8;s9s11;s10s12;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11767.inp" -scrdir="/scratch/" chk=000136238.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000136238 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 31 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R25 1 1 2 2 2 3 3 3 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 4 5 4 6 7 5 6 8 9 10 15 11 16 12 17 13 18 14 19 13 20 14 21 22 23 1.7015 1.7617 1.4899 1.341 1.4533 1.3981 1.4666 1.4061 1.4907 1.4031 1.0884 1.3393 1.0858 1.3956 1.0884 1.3402 1.0852 1.3948 1.0886 1.4415 1.0844 1.3902 1.0859 1.0852 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 5 5 6 1 1 2 1 1 3 2 2 3 2 2 11 3 3 12 4 4 13 5 5 14 7 7 13 8 8 14 9 9 11 10 10 12 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 6 7 7 6 8 8 2 9 9 3 10 10 3 15 15 11 16 16 12 17 17 13 18 18 14 19 19 13 20 20 14 21 21 11 22 22 12 23 23 102.3855 120.8246 118.1851 120.9903 123.3723 118.5597 118.0679 125.7705 117.0616 117.168 123.2257 116.3147 120.4596 124.4214 119.5425 116.036 121.1745 119.109 119.7165 121.0001 120.661 118.3388 119.6777 120.1744 120.1479 120.1599 121.8988 117.9413 121.2321 120.795 117.9729 119.8917 120.0052 120.1032 122.5626 120.1506 117.2868 119.929 120.0054 120.0656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D52 D53 D54 D55 D56 D57 D58 D59 D60 5 5 4 4 6 6 7 7 4 4 7 7 4 4 6 6 6 6 8 8 5 5 8 8 5 5 6 6 1 1 2 2 1 1 3 3 2 2 16 16 3 3 17 17 4 4 18 18 5 5 19 19 7 7 20 20 8 8 21 21 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 4 4 5 5 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 2 9 3 10 1 9 1 9 3 15 3 15 11 16 11 16 1 10 1 10 2 15 2 15 12 17 12 17 13 18 13 18 14 19 14 19 13 20 13 20 14 21 14 21 11 22 11 22 12 23 12 23 9 22 9 22 10 23 10 23 0.0005 -179.9986 -0.0281 179.989 0.0201 -179.9808 -179.9807 0.0185 -0.0152 179.9908 179.9856 -0.0084 -0.0043 179.9909 179.995 -0.0098 0.0379 -179.98 -179.9772 0.0049 -0.0145 179.9797 -179.9995 -0.0052 -0.0146 -179.9993 179.9711 -0.0136 179.9799 -0.0099 -0.0194 179.9908 179.9881 -0.0096 0.0047 -179.993 -0.01 179.9999 179.9948 0.0048 0.0146 -179.99 179.9997 -0.005 0.0059 -179.9974 179.9957 -0.0077 -0.0049 -179.998 179.9929 -0.0003 0.0095 -179.9873 179.9998 0.0031 -0.0047 179.9884 179.9999 -0.0069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28761 LenC2= 5253 LenP2D= 17982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.01D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01222 0.01280 0.01634 0.01690 0.01795 0.01851 0.01929 0.01992 0.02048 0.02065 0.02082 0.02090 0.02102 0.02172 0.02175 0.02193 0.02200 0.02285 0.02357 0.02527 0.12742 0.15962 0.16000 0.16000 0.16000 0.16000 0.16000 0.16015 0.16132 0.21385 0.21998 0.22021 0.22503 0.23257 0.23891 0.24642 0.24695 0.25159 0.25841 0.29528 0.32111 0.33888 0.34976 0.34990 0.35016 0.35278 0.35290 0.35306 0.35359 0.35425 0.35575 0.36675 0.37706 0.38407 0.41026 0.41564 0.44809 0.45803 0.45919 0.47540 0.54486 0.55255 0.56566 RFO step: Lambda=-1.53892838D-05. 1 2 3 0.00151271 0.00000191 0.00000000 0.00000172 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 3.40647 3.41901 2.75123 2.68128 2.73370 2.75286 2.68349 2.73186 2.72014 2.71705 2.07764 2.62736 2.07358 2.62896 2.07319 2.63504 2.07384 2.63713 2.07280 2.71478 2.07052 2.71149 2.07067 2.07030 2.07059 1.76452 2.13238 2.06871 2.08209 2.13218 2.06766 2.08335 2.17172 2.04599 2.06548 2.16788 2.04707 2.06823 2.19769 2.04462 2.04088 2.11969 2.06009 2.10340 2.11879 2.06500 2.09939 2.12271 2.06614 2.09433 2.11981 2.06994 2.09344 2.09429 2.10152 2.08738 2.09504 2.09796 2.09019 2.09549 2.09861 2.08909 2.09684 2.09500 2.09135 0.00002 3.14155 -0.00002 3.14159 -0.00002 -3.14155 3.14159 0.00006 0.00001 -3.14158 3.14158 -0.00001 -0.00003 3.14157 3.14158 -0.00001 0.00001 3.14158 -3.14158 0.00000 0.00000 3.14159 3.14159 -0.00001 -0.00001 3.14159 -3.14159 0.00000 3.14159 0.00002 -0.00006 3.14155 3.14158 -0.00002 0.00001 3.14158 -0.00001 -3.14159 3.14158 0.00000 0.00000 3.14158 -3.14159 -0.00001 0.00002 -3.14157 3.14159 -0.00001 -0.00001 3.14157 -3.14158 -0.00001 0.00001 -3.14157 3.14159 0.00001 0.00000 -3.14158 -3.14158 0.00003 0.00033 -0.00192 0.00015 0.00002 -0.00027 -0.00047 -0.00032 -0.00001 -0.00031 0.00017 -0.00023 -0.00033 -0.00017 -0.00045 -0.00004 -0.00012 -0.00035 -0.00043 -0.00008 -0.00050 -0.00010 0.00005 -0.00015 -0.00009 -0.00014 0.00003 -0.00009 -0.00005 0.00014 0.00016 0.00003 -0.00020 -0.00022 -0.00004 0.00025 0.00038 -0.00033 -0.00005 -0.00026 -0.00006 0.00032 -0.00018 0.00048 -0.00030 0.00003 -0.00009 0.00007 -0.00050 0.00050 0.00000 0.00001 0.00003 -0.00003 0.00013 -0.00026 0.00013 -0.00001 0.00013 -0.00012 0.00035 -0.00032 -0.00002 -0.00001 0.00016 -0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00429 -0.00325 -0.00092 0.00203 -0.00096 0.00083 -0.00065 0.00114 0.00073 0.00066 -0.00029 0.00085 -0.00052 -0.00146 -0.00017 0.00100 -0.00025 -0.00136 -0.00011 -0.00183 -0.00030 0.00052 -0.00031 -0.00051 -0.00032 0.00032 0.00037 -0.00019 -0.00018 0.00029 -0.00115 0.00086 -0.00114 0.00038 0.00076 0.00055 -0.00048 -0.00007 -0.00039 -0.00226 0.00265 -0.00012 0.00141 -0.00129 0.00087 -0.00165 0.00078 -0.00100 0.00277 -0.00177 0.00049 -0.00076 0.00027 0.00049 -0.00136 0.00087 -0.00003 0.00086 -0.00083 0.00006 -0.00108 0.00102 -0.00011 0.00078 -0.00067 0.00002 -0.00002 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00003 0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 -0.00004 -0.00002 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00090 -0.00497 0.00115 -0.00056 -0.00012 -0.00131 -0.00114 -0.00046 -0.00220 0.00039 -0.00044 -0.00082 -0.00004 -0.00007 0.00010 -0.00039 -0.00086 -0.00002 -0.00009 -0.00026 0.00003 0.00031 -0.00014 0.00024 -0.00013 -0.00023 -0.00035 0.00001 0.00033 0.00025 0.00109 -0.00134 -0.00016 -0.00081 0.00097 0.00130 -0.00093 -0.00037 -0.00082 0.00072 0.00010 -0.00086 0.00226 -0.00140 -0.00059 0.00038 0.00021 -0.00157 0.00079 0.00078 -0.00018 0.00038 -0.00020 -0.00003 -0.00072 0.00076 -0.00002 0.00035 -0.00033 0.00147 -0.00120 -0.00027 0.00007 0.00058 -0.00065 -0.00008 0.00011 0.00004 0.00000 0.00008 -0.00011 0.00002 -0.00017 -0.00003 -0.00005 0.00003 0.00001 0.00007 0.00007 0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00007 0.00017 0.00010 0.00000 0.00003 -0.00004 -0.00001 0.00003 -0.00002 0.00004 -0.00002 -0.00003 0.00000 -0.00001 0.00002 -0.00007 -0.00005 0.00000 0.00002 0.00001 0.00003 -0.00002 0.00000 -0.00004 -0.00005 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00003 0.00338 -0.00822 0.00023 0.00147 -0.00108 -0.00048 -0.00178 0.00068 -0.00147 0.00105 -0.00073 0.00003 -0.00056 -0.00153 -0.00007 0.00061 -0.00111 -0.00139 -0.00020 -0.00209 -0.00027 0.00082 -0.00045 -0.00027 -0.00044 0.00010 0.00002 -0.00018 0.00015 0.00054 -0.00006 -0.00048 -0.00131 -0.00043 0.00174 0.00185 -0.00141 -0.00044 -0.00121 -0.00154 0.00275 -0.00098 0.00367 -0.00268 0.00028 -0.00126 0.00098 -0.00257 0.00357 -0.00100 0.00031 -0.00037 0.00007 0.00046 -0.00208 0.00163 -0.00005 0.00121 -0.00116 0.00153 -0.00228 0.00075 -0.00004 0.00136 -0.00132 -0.00006 0.00009 0.00004 0.00001 0.00005 -0.00010 0.00001 -0.00014 -0.00001 -0.00002 0.00003 0.00002 0.00007 0.00006 0.00003 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00006 0.00013 0.00009 0.00001 0.00003 -0.00001 0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00005 -0.00004 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00003 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 3.40985 3.41079 2.75146 2.68276 2.73262 2.75238 2.68170 2.73255 2.71867 2.71810 2.07690 2.62740 2.07302 2.62742 2.07312 2.63565 2.07273 2.63574 2.07260 2.71269 2.07025 2.71231 2.07022 2.07004 2.07015 1.76461 2.13241 2.06854 2.08224 2.13272 2.06760 2.08286 2.17041 2.04555 2.06722 2.16973 2.04566 2.06779 2.19649 2.04308 2.04362 2.11870 2.06376 2.10072 2.11907 2.06374 2.10037 2.12014 2.06971 2.09334 2.12011 2.06957 2.09350 2.09475 2.09943 2.08900 2.09499 2.09917 2.08903 2.09702 2.09633 2.08984 2.09680 2.09636 2.09003 -0.00003 -3.14154 0.00002 -3.14158 0.00003 3.14154 -3.14158 -0.00007 -0.00001 3.14158 -3.14158 0.00001 0.00004 -3.14156 -3.14157 0.00001 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 3.14158 -0.00003 0.00007 -3.14155 -3.14159 0.00001 -0.00001 3.14159 0.00001 3.14158 -3.14158 0.00000 -0.00001 3.14159 3.14159 0.00000 -0.00003 3.14157 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00002 3.14157 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001919 0.000242 0.006979 0.001512 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.705012e-05 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 R25 1 1 2 2 2 3 3 3 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 4 5 4 6 7 5 6 8 9 10 15 11 16 12 17 13 18 14 19 13 20 14 21 22 23 1.8026 1.8093 1.4559 1.4189 1.4466 1.4568 1.42 1.4456 1.4394 1.4378 1.0994 1.3903 1.0973 1.3912 1.0971 1.3944 1.0974 1.3955 1.0969 1.4366 1.0957 1.4349 1.0958 1.0956 1.0957 -DE/DX = 0.0003|-DE/DX = -0.0019|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 4 4 4 6 5 5 6 1 1 2 1 1 3 2 2 3 2 2 11 3 3 12 4 4 13 5 5 14 7 7 13 8 8 14 9 9 11 10 10 12 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 6 7 7 6 8 8 2 9 9 3 10 10 3 15 15 11 16 16 12 17 17 13 18 18 14 19 19 13 20 20 14 21 21 11 22 22 12 23 23 101.0993 122.1766 118.5284 119.295 122.165 118.468 119.3669 124.4302 117.2263 118.3435 124.2103 117.2887 118.5011 125.9185 117.1479 116.9336 121.4491 118.0347 120.5162 121.398 118.3159 120.2861 121.6224 118.3811 119.9965 121.4559 118.599 119.945 119.9941 120.4081 119.5978 120.0368 120.2042 119.759 120.0625 120.2417 119.6958 120.1402 120.0345 119.8253 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001 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 5 5 4 4 6 6 7 7 4 4 7 7 4 4 6 6 6 6 8 8 5 5 8 8 5 5 6 6 1 1 2 2 1 1 3 3 2 2 16 16 3 3 17 17 4 4 18 18 5 5 19 19 7 7 20 20 8 8 21 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 4 4 5 5 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 2 9 3 10 1 9 1 9 3 15 3 15 11 16 11 16 1 10 1 10 2 15 2 15 12 17 12 17 13 18 13 18 14 19 14 19 13 20 13 20 14 21 14 21 11 22 11 22 12 23 12 23 9 22 9 22 10 23 10 0.0014 -180.0023 -0.001 -180.0001 -0.0012 180.0025 -180.0 0.0037 0.0003 180.0004 -180.0009 -0.0008 -0.0017 -180.0015 -180.0005 -0.0003 0.0004 -180.0005 180.0009 0.0 0.0001 180.0 179.9996 -0.0005 -0.0003 -180.0002 -179.9998 0.0002 179.9999 0.0013 -0.0036 -180.0022 -180.0005 -0.0014 0.0004 179.9994 -0.0006 180.0002 -180.0008 0.0 0.0003 179.9994 180.0002 -0.0007 0.0013 180.001 179.9999 -0.0004 -0.0004 -180.0013 180.0006 -0.0003 0.0008 180.0011 -180.0 0.0003 0.0001 -179.999 180.0009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 187.11286099999995 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,6,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:23P2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s2;s3;s4;s5;s7;s8;s9s11;s10s12;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.842274 0.000000 2.785160 2.484514 0.000000 1.701531 1.489853 2.934294 0.000000 1.761672 2.994339 1.398060 2.698993 0.000000 3.179864 1.340997 1.466636 2.462807 2.522181 0.000000 4.139840 1.453293 3.814058 2.525283 4.446872 2.432539 0.000000 4.068319 3.719976 1.406051 4.336733 2.410621 2.463447 4.890409 0.000000 2.724903 2.543577 4.421158 1.490651 4.110373 3.782237 2.857264 5.819954 0.000000 2.695105 4.394988 2.431457 4.009867 1.403080 3.798567 5.846172 2.781638 5.332300 0.000000 4.553807 2.433294 4.917218 2.855176 5.291736 3.649398 1.339311 6.106544 2.439954 6.685388 0.000000 4.552404 4.915927 2.438420 5.252581 2.793385 3.758421 6.186726 1.395577 6.736794 2.411060 7.343501 0.000000 3.969291 2.839037 5.157782 2.448735 5.142721 4.180012 2.423559 6.495870 1.340165 6.455500 1.441475 7.574731 0.000000 4.009868 5.186459 2.812582 5.120664 2.425013 4.277956 6.587735 2.411254 6.531457 1.394829 7.590809 1.390220 7.556963 0.000000 4.267241 2.102885 2.176442 3.454202 3.459133 1.088379 2.642898 2.619151 4.646291 4.607897 3.976819 4.013620 4.806822 4.825898 0.000000 5.029474 2.196904 4.146053 3.510895 5.042433 2.679526 1.085820 4.975249 3.942682 6.403767 2.101078 6.346998 3.409353 6.957202 2.425697 0.000000 4.955317 4.015963 2.173093 4.931438 3.405530 2.675208 4.940126 1.088377 6.366163 3.869720 6.242606 2.138741 6.854940 3.386116 2.364078 4.784301 0.000000 2.868846 3.535886 5.101011 2.241814 4.516286 4.685976 3.941897 6.504965 1.085161 5.563452 3.423073 7.269818 2.105803 6.867660 5.621085 5.026965 7.162424 0.000000 2.835926 5.093699 3.428430 4.417581 2.183550 4.700443 6.539582 3.869777 5.560086 1.088599 7.228947 3.383219 6.793558 2.133904 5.589244 7.206297 4.957569 5.579577 0.000000 5.635482 3.425795 5.886351 3.938559 6.348633 4.540294 2.111148 7.000917 3.390162 7.747211 1.084445 8.285885 2.172630 8.610951 4.683635 2.432789 7.023986 4.274652 8.310010 0.000000 5.638134 5.852589 3.419667 6.298880 3.879296 4.617756 7.044700 2.154668 7.787722 3.396493 8.256083 1.085925 8.577449 2.150889 4.678474 7.085845 2.455323 8.346630 4.275897 9.155434 0.000000 4.830800 3.922618 6.230284 3.445344 6.141640 5.263303 3.374283 7.577000 2.105899 7.413644 2.165625 8.636990 1.085241 8.565340 5.860815 4.261513 7.938492 2.430258 7.665805 2.447670 9.649017 0.000000 4.848524 6.255403 3.898611 6.102449 3.409223 5.363898 7.665977 3.396720 7.469659 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0.000000 4.941136 6.339952 3.958263 6.248411 3.462647 5.377684 7.726638 3.435940 7.574838 2.163028 8.785881 2.196196 8.719413 1.095709 5.934294 8.046434 4.347619 7.798871 2.491464 9.808729 2.523698 9.703294 0.000000 1.6023050 0.4153112 0.3298225 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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28761 LenC2= 5243 LenP2D= 17840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.38D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -840.967401045989 -841.070888180005 -0.103487134015 -841.177220597658 -0.106332417653 -841.162500464113 0.014720133545 -841.236721451771 -0.074220987658 -841.238782153429 -0.002060701658 -841.239104395419 -0.000322241990 -841.239213987931 -0.000109592512 -841.239217927536 -0.000003939605 -841.239288780542 -0.000070853006 -841.239288602697 0.000000177844 -841.239288955526 -0.000000352829 -841.239289002024 -0.000000046498 -841.239289031734 -0.000000029710 -841.239289034065 -0.000000002331 -841.239289034093 -0.000000000028 -841.239289034117 -0.000000000024 -841.239289034117 0.000000000000 -841.239289034 18 8.385059487805e+02 -3.705475998478e+03 1.159246651015e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.00719444e-03 6.86118902e-01 7.70140189e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 15 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.011153711 -0.045728415 0.000006419 -0.050895763 -0.041357773 0.000007140 -0.031342696 0.041379571 0.000006525 -0.054047588 0.024577198 -0.000010844 -0.004826375 -0.019171976 -0.000014138 0.070409830 0.009257651 -0.000013217 0.032642205 0.011941783 0.000002016 0.020980181 0.011762751 0.000022014 0.054637555 -0.001866630 0.000008291 0.023408591 -0.003276241 0.000002940 -0.032882101 -0.018616681 -0.000010335 -0.003576278 0.025388222 -0.000022506 -0.037219698 0.022149287 0.000006826 0.004224131 -0.024384981 0.000005583 0.000548638 0.006428347 -0.000001322 0.003746635 0.007589772 -0.000000900 -0.003338606 0.005397161 -0.000003512 0.003643904 -0.007607494 -0.000004431 -0.004363840 -0.005458923 0.000001814 -0.006583994 0.004419647 0.000005456 0.005044660 0.004237344 -0.000002344 -0.007085297 -0.003817610 0.000001841 0.005722194 -0.003242009 0.000006682 0.070409830 0.020346897 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -841.262421521268 -841.262457267336 -0.000035746068 -841.262448002371 0.000009264965 -841.262503505050 -0.000055502679 -841.262504480323 -0.000000975273 -841.262668920373 -0.000164440050 -841.262668168794 0.000000751579 -841.262668987676 -0.000000818882 -841.262669209222 -0.000000221546 -841.262669232130 -0.000000022908 -841.262669232823 -0.000000000693 -841.262669232969 -0.000000000146 -841.262669232967 0.000000000002 -841.262669233 13 8.375599678760e+02 -3.676249140052e+03 1.145155689126e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.331778 -9.929921 -9.929831 -9.925587 -9.925335 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0.533852 0.538436 0.540907 0.553467 0.597847 0.611968 0.625882 0.628086 0.660475 0.673300 0.724163 0.738729 0.746890 0.782179 0.798879 0.821245 0.842037 0.916730 0.923082 0.925908 0.957927 0.962098 0.979408 0.979783 1.005455 1.042091 1.091093 1.124517 1.144386 1.158779 1.181697 1.197390 1.221609 1.274717 1.299745 1.379215 1.443439 1.462344 4.646426 4.752683 4.877755 6.309115 22.299258 22.426458 22.518491 22.550360 22.561378 22.566637 22.632256 22.682826 22.683580 22.704667 22.752987 22.767285 22.781240 166.685010 106.130483 15.954187 15.954139 15.954109 15.954074 15.952590 15.954453 15.955934 15.954615 15.954704 15.955762 15.955718 15.955068 15.955525 15.595052 14.657740 14.666767 14.667152 1.483655 1.490893 1.552467 1.610217 1.612408 1.657912 1.670198 1.553590 1.546756 1.489936 1.378002 1.628131 1.086042 1.161741 1.320285 1.425455 1.392461 1.267339 1.237801 1.498149 1.325847 0.916081 1.437294 0.953252 1.388820 1.389007 1.677474 1.058574 1.121794 1.136251 1.681942 1.177405 1.324731 1.451185 1.434976 1.433601 1.389100 1.561003 1.444545 1.730682 1.747602 1.160804 1.257365 1.596774 1.341881 1.160923 1.172223 1.291343 1.395651 1.387392 1.257750 1.258826 1.113636 0.951473 1.391409 1.169273 1.284881 1.411678 1.343001 1.124645 1.221004 1.282845 1.799996 1.449290 1.794008 1.433376 1.697799 1.324340 1.825885 1.913450 1.688587 1.425938 1.524162 1.634452 1.725526 1.865204 2.247502 1.586600 1.643247 1.947588 1.537942 1.926464 2.367510 2.292453 2.333864 1.521842 1.594941 2.252823 2.199833 1.760375 2.313741 1.561727 2.209568 1.852525 2.171362 2.453566 2.147810 3.086774 2.878911 2.165258 2.604415 2.729552 2.128061 2.741504 2.343493 2.507079 2.456033 2.392011 2.152365 2.915601 3.030544 2.826074 2.806274 2.881225 2.959937 2.947224 2.924468 3.002623 2.972549 2.648982 2.569305 3.046518 2.810323 2.738178 2.901285 2.757776 2.728220 2.835642 2.834803 2.888817 11.454947 11.500446 11.507998 25.454964 57.409053 57.407194 57.410648 57.399973 57.399354 57.411465 57.402187 57.398615 57.398357 57.403140 57.392960 57.380035 57.383808 431.349994 8.375599678760D+02 PT592.300S 2017-07-10T20:41:48.000+02:00 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 P C C C C C C C C C C C C C H H H H H H H H H 0.661773 0.573158 0.493305 -0.574684 -0.437690 -0.519168 -0.392142 -0.413705 -0.292029 -0.334331 -0.239571 -0.251967 -0.213753 -0.234944 0.249625 0.241608 0.237960 0.252831 0.251358 0.234448 0.237325 0.232284 0.238308 0.00000 -9.91889 -9.91483 -9.91481 -9.91456 -9.91454 -9.91433 -9.91430 -9.91399 -9.91399 -6.31072 -4.52795 -4.52629 -4.52285 -0.79760 -0.77886 -0.72861 -0.69914 -0.68669 -0.67627 -0.62773 -0.57913 -0.55977 -0.53967 -0.53769 -0.48622 -0.47156 -0.44807 -0.41972 -0.41576 -0.40588 -0.39446 -0.38128 -0.35846 -0.35828 -0.35704 -0.34178 -0.33047 -0.31242 -0.31199 -0.28674 -0.27710 -0.26178 -0.23761 -0.23506 -0.23092 -0.17950 -0.10947 -0.05451 -0.04034 -0.03418 0.00998 0.03394 0.08747 0.08963 0.10301 0.10399 0.11057 0.12465 0.12546 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60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -76.33178 -9.92992 -9.92983 -9.92559 -9.92534 -9.91889 -9.91483 -9.91481 -9.91456 -9.91454 -9.91433 -9.91430 -9.91399 -9.91399 -6.31072 -4.52795 -4.52629 -4.52285 -0.79760 -0.77886 -0.72861 -0.69914 -0.68669 -0.67627 -0.62773 -0.57913 -0.55977 -0.53967 -0.53769 -0.48622 -0.47156 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2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 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 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0.53865 0.91773 0.93236 0.75669 0.06576 0.18653 0.25107 1.17440 0.81401 0.75375 0.54440 0.90694 0.94546 0.75052 -0.02394 0.19817 0.22836 1.17440 0.81401 0.75376 0.54475 0.90713 0.94577 0.75051 -0.02301 0.19786 0.22853 1.17441 0.81413 0.75412 0.54183 0.93905 0.91519 0.75027 0.09959 0.00860 0.24666 1.17441 0.81413 0.75416 0.54109 0.93862 0.91588 0.75035 0.09856 0.00961 0.24655 1.17442 0.81414 0.75627 0.52687 0.93952 0.91092 0.74973 0.11991 -0.00412 0.24537 1.17442 0.81414 0.75632 0.52668 0.93940 0.91129 0.74958 0.12135 -0.00563 0.24530 0.51588 0.24737 0.51565 0.25201 0.51572 0.25156 0.51485 0.24367 0.51501 0.24279 0.51565 0.25304 0.51563 0.25314 0.51529 0.25298 0.51526 0.25316 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 P C C C C C C C C C C C C C H H H H H H H H H 0.590854 0.520429 0.519621 -0.462930 -0.460165 -0.498435 -0.390384 -0.391434 -0.292063 -0.293724 -0.243863 -0.243357 -0.233052 -0.232853 0.236755 0.232342 0.232720 0.241479 0.242194 0.231316 0.231236 0.231734 0.231579 0.00000 -4.12040251e-04 6.96893222e-01 -1.57906856e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0010 1.7713 0.0000 1.7713 -71.0694 -80.9707 -95.2727 0.0341 0.0000 0.0001 11.3682 1.4669 -12.8351 0.0341 0.0000 0.0001 0.6694 59.6225 -0.0121 0.3483 10.1984 -0.0035 0.3556 12.3076 -0.0036 -0.0009 -2902.7304 -933.1544 -112.9727 -4.2925 0.0048 -4.3267 0.0028 0.0056 0.0014 -638.7920 -662.9669 -196.9921 0.0005 0.0016 -1.9689 0 -841.2626692 8.707E-9 4.567E-4 8.4519737,1.090616,-9.5425898,0.0253791,0.0000266,0.0000818 C01 [X(C13H9P1)] -0.000412 0.6968932 -0.0000158 @ 0.001905078 0.000905810 0.000001176 -0.000173831 0.000135941 0.000003895 -0.000254338 -0.000654203 -0.000000572 -0.000936748 0.000344919 -0.000006890 -0.001874495 -0.000447906 -0.000001081 0.000649343 0.000399228 0.000000524 0.000367117 0.000086799 -0.000000737 0.000431024 -0.000145950 0.000000372 0.000336650 -0.000975729 0.000003959 0.000399081 0.000069392 0.000001439 -0.000024478 -0.000538083 -0.000000612 -0.000341799 0.000462523 -0.000001231 0.000383334 0.000879743 -0.000000662 -0.000238930 -0.000566408 0.000001029 -0.000184303 -0.000229848 -0.000000114 -0.000392967 -0.000135827 -0.000000112 -0.000071419 -0.000049910 -0.000000010 -0.000213717 0.000366626 0.000000005 0.000020805 0.000082082 -0.000000422 0.000192231 0.000099534 0.000000307 -0.000049254 -0.000186379 0.000000654 0.000141642 -0.000096062 -0.000000131 -0.000070028 0.000193707 -0.000000786 187.11286099999995 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,6,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:23P2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s2;s3;s4;s5;s7;s8;s9s11;s10s12;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000136238 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C13H9P)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 187.11286099999995 0 1 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,6,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:23P2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s2;s3;s4;s5;s7;s8;s9s11;s10s12;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31860.inp" -scrdir="/scratch/" chk=000136238-Freq.chk nprocshared=8 mem=21GB #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 000136238 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 31 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001909 0.000458 0.007758 0.002197 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.909873e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 852.2708368517 166 384 166 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.11286099999995 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,6,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:23P2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s2;s3;s4;s5;s7;s8;s9s11;s10s12;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.887346 0.000000 2.891237 2.528574 0.000000 1.802625 1.455888 3.028342 0.000000 1.809265 3.029084 1.456751 2.789016 0.000000 3.243314 1.418874 1.420040 2.516532 2.518167 0.000000 4.198680 1.446609 3.817864 2.494797 4.471918 2.472759 0.000000 4.202574 3.817406 1.445639 4.470263 2.493925 2.473831 4.936798 0.000000 2.774109 2.486251 4.463464 1.439438 4.150725 3.803997 2.830165 5.901572 0.000000 2.779572 4.462784 2.487629 4.148405 1.437799 3.805582 5.901875 2.831934 5.431760 0.000000 4.668707 2.474765 4.998552 2.868840 5.388677 3.753528 1.390341 6.225348 2.452583 6.821545 0.000000 4.673039 4.997988 2.474025 5.386416 2.866318 3.754911 6.225628 1.391183 6.821098 2.452978 7.458778 0.000000 4.093559 2.863286 5.263527 2.474092 5.257193 4.281609 2.448238 6.638612 1.394406 6.621079 1.436598 7.719384 0.000000 4.099258 5.262201 2.862570 5.254705 2.471604 4.282106 6.638105 2.447974 6.620949 1.395509 7.719064 1.434858 7.712403 0.000000 4.342752 2.155355 2.153981 3.486299 3.486282 1.099438 2.643592 2.641828 4.641599 4.641599 4.031716 4.030739 4.862593 4.860695 0.000000 5.072337 2.188348 4.090120 3.480683 5.029101 2.670180 1.097294 4.951652 3.927419 6.409973 2.164822 6.318104 3.449621 6.951190 2.366916 0.000000 5.078324 4.095044 2.190442 5.032088 3.481978 2.676244 4.957197 1.097084 6.414015 3.929006 6.323024 2.162963 6.956820 3.447301 2.370651 4.728269 0.000000 2.857782 3.476064 5.130631 2.185884 4.525873 4.693840 3.927593 6.573899 1.097430 5.636772 3.450035 7.340221 2.163057 6.934616 5.613365 5.024849 7.203832 0.000000 2.865846 5.131398 3.478081 4.525731 2.186379 4.696183 6.575653 3.928807 5.639323 1.096881 7.342627 3.449077 6.936780 2.163043 5.614054 7.201319 5.025884 5.630556 0.000000 5.763614 3.469374 5.954280 3.964429 6.445962 4.633888 2.162326 7.098896 3.438900 7.882600 1.095670 8.383183 2.195260 8.731446 4.719181 2.502106 7.076389 4.347295 8.429637 0.000000 5.768156 5.952496 3.467377 6.443084 3.962016 4.633635 7.097550 2.160986 7.881470 3.440458 8.381630 1.095753 8.730776 2.195512 4.715906 7.069382 2.495718 8.426961 4.347621 9.259446 0.000000 4.936722 3.958814 6.341612 3.466013 6.251865 5.376993 3.435092 7.727290 2.164120 7.576006 2.196234 8.786607 1.095558 8.720326 5.935584 4.349245 8.051843 2.494841 7.802508 2.520493 9.808415 0.000000 4.941137 6.339953 3.958263 6.248412 3.462647 5.377684 7.726637 3.435940 7.574838 2.163028 8.785881 2.196196 8.719413 1.095710 5.934294 8.046434 4.347618 7.798871 2.491464 9.808729 2.523698 9.703294 0.000000 C13H9P 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 0 187.11286099999995 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,6,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:23P2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s2;s3;s4;s5;s7;s8;s9s11;s10s12;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6023052 0.4153113 0.3298225 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= 5671 NPrTT= 28761 LenC2= 5243 LenP2D= 17840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.38D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -840.987706534348 -841.095130793403 -0.107424259055 -841.190799615166 -0.095668821762 -840.526517166556 0.664282448610 -841.165786185596 -0.639269019040 -841.260854678829 -0.095068493233 -841.262327328439 -0.001472649610 -841.262473548642 -0.000146220203 -841.262501258966 -0.000027710324 -841.262503968459 -0.000002709493 -841.262669014952 -0.000165046492 -841.262669092576 -0.000000077625 -841.262668969778 0.000000122799 -841.262669224060 -0.000000254282 -841.262669275681 -0.000000051622 -841.262669276334 -0.000000000653 -841.262669276435 -0.000000000100 -841.262669276464 -0.000000000029 -841.262669276 18 8.375599667147e+02 -3.676249191031e+03 1.145155718188e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98503099. IVT= 103860 IEndB= 103860 NGot= 2818572288 MDV= 2722397838 LenX= 2722397838 LenY= 2722369841 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406231. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.15D-15 1.39D-09 XBig12= 1.11D+03 2.74D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.15D-15 1.39D-09 XBig12= 3.53D+02 3.74D+00. 69 vectors produced by pass 2 Test12= 8.15D-15 1.39D-09 XBig12= 4.19D+00 3.06D-01. 69 vectors produced by pass 3 Test12= 8.15D-15 1.39D-09 XBig12= 4.65D-03 1.01D-02. 61 vectors produced by pass 4 Test12= 8.15D-15 1.39D-09 XBig12= 8.32D-07 9.67D-05. 14 vectors produced by pass 5 Test12= 8.15D-15 1.39D-09 XBig12= 2.07D-11 6.02D-07. 2 vectors produced by pass 6 Test12= 8.15D-15 1.39D-09 XBig12= 3.06D-15 7.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 353 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.395 -0.033 170.665 -0.001 0.000 61.951 671.092 -0.481 490.290 -0.002 -0.001 96.502 (Enter /mnt/data/applications/G09/g09/l716.exe) PT777.600S 2017-07-10T20:43:27.000+02:00 -76.33178 -9.92992 -9.92983 -9.92559 -9.92534 -9.91889 -9.91483 -9.91481 -9.91456 -9.91454 -9.91433 -9.91430 -9.91399 -9.91399 -6.31072 -4.52795 -4.52629 -4.52285 -0.79760 -0.77886 -0.72861 -0.69914 -0.68669 -0.67627 -0.62773 -0.57913 -0.55977 -0.53967 -0.53769 -0.48622 -0.47156 -0.44807 -0.41972 -0.41576 -0.40588 -0.39446 -0.38128 -0.35846 -0.35828 -0.35704 -0.34178 -0.33047 -0.31242 -0.31199 -0.28674 -0.27710 -0.26178 -0.23761 -0.23506 -0.23092 -0.17950 -0.10947 -0.05451 -0.04034 -0.03418 0.00998 0.03394 0.08747 0.08963 0.10301 0.10399 0.11057 0.12465 0.12546 0.13155 0.13383 0.13770 0.15977 0.16566 0.19727 0.20836 0.21844 0.22603 0.22629 0.24519 0.25331 0.25891 0.26833 0.27034 0.27671 0.29687 0.30121 0.32231 0.32852 0.32901 0.32998 0.34224 0.34611 0.35036 0.35688 0.35846 0.36519 0.36957 0.37335 0.38409 0.38774 0.39046 0.39386 0.40703 0.41750 0.42590 0.42776 0.44885 0.46031 0.46319 0.46354 0.47806 0.49860 0.51830 0.52867 0.53385 0.53844 0.54091 0.55347 0.59785 0.61197 0.62588 0.62809 0.66048 0.67330 0.72416 0.73873 0.74689 0.78218 0.79888 0.82124 0.84204 0.91673 0.92308 0.92591 0.95793 0.96210 0.97941 0.97978 1.00546 1.04209 1.09109 1.12452 1.14439 1.15878 1.18170 1.19739 1.22161 1.27472 1.29975 1.37921 1.44344 1.46234 4.64643 4.75268 4.87775 6.30912 22.29926 22.42646 22.51849 22.55036 22.56138 22.56664 22.63226 22.68283 22.68358 22.70467 22.75299 22.76729 22.78124 166.68501 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 P C C C C C C C C C C C C C H H H H H H H H H 0.590855 0.520431 0.519619 -0.462922 -0.460173 -0.498434 -0.390385 -0.391433 -0.292067 -0.293720 -0.243863 -0.243358 -0.233053 -0.232853 0.236755 0.232341 0.232720 0.241479 0.242194 0.231315 0.231237 0.231734 0.231579 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 P C C C C C C C C C C C C C 0.590855 0.520431 0.519619 -0.462922 -0.460173 -0.261680 -0.158044 -0.158713 -0.050587 -0.051527 -0.012547 -0.012121 -0.001319 -0.001273 0.00000 -2.46750413e-03 6.96887546e-01 1.53247680e-05 2.98395350e+02 -3.34847805e-02 1.70665318e+02 -6.99270698e-04 -2.84839708e-04 6.19510356e+01 0.0014 0.0017 0.0020 2.6420 10.4098 11.3921 81.9351 104.9257 205.4181 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 81.9266 104.9250 205.4160 217.2169 224.9821 334.5761 347.5434 353.1624 422.4336 444.2531 467.7536 468.3389 491.5190 563.5410 590.9279 638.6537 670.1941 680.4795 745.5672 745.8208 759.0704 772.8089 847.6907 854.3037 871.3984 873.9943 923.0157 967.2515 972.6977 992.2854 993.0976 1012.6706 1019.7053 1040.5172 1081.5823 1111.6680 1151.2122 1172.0792 1177.0928 1208.5331 1252.6812 1252.9884 1274.6823 1380.5239 1405.3447 1407.0688 1423.3292 1436.0096 1467.4461 1484.2686 1543.5658 1565.1367 1602.6337 1617.4156 3098.5980 3114.8780 3117.0089 3118.6912 3121.8696 3140.8720 3140.9918 3160.2494 3160.9751 5.2257 3.7736 5.5410 4.9740 4.7606 3.5915 7.2972 5.1134 12.7001 2.9930 2.8891 10.5085 3.4641 3.0783 6.8527 6.1661 6.4751 6.0807 2.5100 1.4198 2.5628 1.5007 5.9323 1.3102 1.4847 5.2964 1.5743 1.3674 1.4174 1.3383 1.3478 3.7079 2.7056 2.8925 4.3296 2.1362 1.6167 1.1249 1.0733 1.2854 1.6400 1.8363 2.1315 1.6076 3.4305 3.4536 3.1811 2.5301 2.4538 4.2624 7.2463 5.5074 5.5307 5.8661 1.0896 1.0866 1.0861 1.0888 1.0886 1.0943 1.0944 1.1004 1.1002 0.0207 0.0245 0.1378 0.1383 0.1420 0.2369 0.5193 0.3758 1.3353 0.3480 0.3724 1.3580 0.4931 0.5760 1.4099 1.4818 1.7136 1.6590 0.8220 0.4653 0.8700 0.5281 2.5116 0.5634 0.6642 2.3837 0.7903 0.7537 0.7901 0.7764 0.7832 2.2403 1.6575 1.8451 2.9841 1.5554 1.2624 0.9105 0.8762 1.1061 1.5163 1.6986 2.0405 1.8051 3.9919 4.0286 3.7970 3.0740 3.1132 5.5326 10.1722 7.9488 8.3695 9.0416 6.1636 6.2113 6.2173 6.2393 6.2511 6.3602 6.3615 6.4752 6.4771 1.3684 0.0000 0.6405 2.1236 0.0003 1.4051 0.4487 0.1582 0.0412 22.4983 0.0001 1.6389 0.0002 1.7675 6.6978 0.1156 0.7122 1.5326 10.3107 120.2614 20.0767 0.0027 2.3799 7.3047 0.0027 0.1186 33.8050 0.0627 11.6712 0.0002 0.4786 11.0616 0.4433 3.4085 0.0191 0.0546 8.5647 0.1756 0.3112 1.1872 7.9837 18.4221 0.0009 0.5471 1.9778 2.0595 6.1657 16.2647 0.0905 2.7950 0.1920 1.0321 1.9905 4.4858 7.0754 4.6537 3.0937 1.4883 0.5155 0.8804 53.0900 67.4461 17.8576 15 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.16 0.00 0.00 0.14 0.00 0.00 0.14 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 0.22 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 -0.18 0.00 0.00 -0.18 0.00 0.00 -0.25 0.00 0.00 -0.25 0.00 0.00 0.26 0.00 0.00 0.08 0.00 0.00 0.09 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 0.00 -0.29 0.00 0.00 -0.29 0.00 0.00 -0.42 0.00 0.00 -0.43 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.21 0.00 0.00 -0.21 0.00 0.00 -0.21 0.00 0.00 0.20 0.00 0.00 0.14 0.00 0.00 -0.14 0.00 0.00 -0.12 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.36 0.00 0.00 -0.36 0.00 0.00 -0.36 0.00 0.00 0.36 0.00 0.00 0.26 0.00 0.00 -0.26 0.00 0.00 -0.22 0.00 0.00 0.22 0.00 0.00 0.24 0.00 0.00 -0.14 0.00 0.00 -0.13 0.00 0.00 -0.10 0.00 0.00 -0.09 0.00 0.00 -0.19 0.00 0.00 0.07 0.00 0.00 0.08 0.00 0.00 -0.20 0.00 0.00 -0.19 0.00 0.00 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