Gaussian 09 GINC-KIMIK2103 CBGUSER 000017091 EM64L-G09RevD.01 22-Apr-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 146.12439999999998 0 1 AuxInfo=1/0/N:10,7,11,12,6,9,8,4,2,3,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:23N2C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHH/rB:;s2;s2;s1s3;s3;s2;s1s4;s5;s4;s6;s9s11;s6;s7;s7;s7;s8;s10;s10;s10;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18841.inp" -scrdir="/scratch/" chk=000017091.chk nprocshared=8 mem=21GB #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 000017091 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 3 3 4 4 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 5 8 3 4 7 5 6 8 10 9 11 13 14 15 16 17 12 21 18 19 20 12 22 23 1.3465 1.3527 1.4014 1.3875 1.4989 1.4106 1.4052 1.3802 1.4892 1.3921 1.3919 1.0866 1.0959 1.0918 1.0959 1.0857 1.397 1.0885 1.0962 1.0949 1.0949 1.3893 1.0858 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 4 2 2 5 2 2 8 1 1 3 3 3 11 2 2 2 14 14 15 1 1 4 5 5 12 4 4 4 18 18 19 6 6 12 9 9 11 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 8 4 7 7 5 6 6 8 10 10 3 9 9 11 13 13 14 15 16 15 16 16 4 17 17 12 21 21 18 19 20 19 20 20 12 22 22 11 23 23 118.2229 120.2003 121.3227 118.477 118.0869 121.5773 120.3358 117.5327 122.3807 120.0866 121.845 120.0955 118.0595 120.3928 122.106 117.5012 110.0088 115.23 110.014 106.0805 109.1699 106.1038 124.1122 114.2537 121.6341 121.6169 119.7952 118.588 111.3321 110.9483 110.9497 106.6837 106.6771 110.08 119.5766 120.2172 120.2062 120.0184 119.9126 120.069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 5 5 4 4 7 7 3 3 7 7 3 3 3 4 4 4 2 2 6 6 2 2 5 5 2 2 10 10 2 2 2 8 8 8 1 1 3 3 3 3 13 13 5 5 21 21 6 6 22 22 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 11 11 11 11 5 5 8 8 3 3 3 3 4 4 4 4 7 7 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 3 9 4 17 5 6 5 6 8 10 8 10 14 15 16 14 15 16 1 9 1 9 11 13 11 13 1 17 1 17 18 19 20 18 19 20 12 21 12 21 12 22 12 22 11 23 11 23 9 23 9 23 0.005 179.9951 -0.005 -179.9936 0.0141 -179.9955 179.959 -0.0506 -0.0139 179.9864 -179.9604 0.0399 60.1067 179.9384 -60.1957 -119.9475 -0.1158 119.7501 -0.0096 -179.9999 179.9999 0.0095 -179.9951 0.0147 -0.0048 -179.9951 0.0095 179.9973 -179.9908 -0.003 179.9968 -61.3489 61.3499 -0.0029 118.6514 -118.6498 179.9998 0.0083 -0.0097 179.9989 0.0 -179.9891 179.9907 0.0016 0.005 -179.9963 179.9966 -0.0047 0.0 -179.9987 179.9891 -0.0096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4282 LenP2D= 15325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.86D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00780 0.00909 0.01599 0.01719 0.02040 0.02054 0.02102 0.02121 0.02149 0.02157 0.02182 0.02194 0.02214 0.02248 0.02338 0.02341 0.07093 0.07137 0.07289 0.07305 0.12777 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16051 0.16116 0.16647 0.21981 0.22598 0.22767 0.23616 0.24883 0.25000 0.25120 0.27961 0.33041 0.33770 0.34007 0.34137 0.34158 0.34249 0.34261 0.34984 0.35062 0.35173 0.35266 0.35284 0.35363 0.36225 0.41268 0.42330 0.44385 0.45549 0.45861 0.47043 0.47374 0.49378 0.52377 0.53987 RFO step: Lambda=-5.20865733D-06. 1 2 0.00096863 0.00000056 0.00000033 0.00000010 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 D52 2.62527 2.53948 2.73256 2.66432 2.86676 2.74180 2.71118 2.71739 2.86972 2.70554 2.64086 2.06990 2.09140 2.07952 2.09143 2.07633 2.63882 2.06831 2.08597 2.09077 2.09077 2.70409 2.07106 2.07064 2.04038 2.06297 2.09049 2.12972 2.07153 2.14887 2.06279 2.06451 2.15066 2.06801 2.13610 2.05720 2.08989 2.11141 2.08652 2.08526 1.94007 1.95283 1.94001 1.88128 1.86468 1.88126 2.19089 2.02185 2.07045 2.10431 2.04750 2.13138 1.92910 1.95329 1.95329 1.87686 1.87686 1.87068 2.10320 2.09275 2.08723 2.09477 2.09816 2.09026 -0.00002 3.14156 0.00003 -3.14155 0.00005 -3.14150 3.14156 0.00002 -0.00004 3.14154 -3.14155 0.00003 1.03649 3.14078 -1.03818 -2.10519 -0.00090 2.10333 -0.00001 3.14159 3.14153 -0.00005 3.14158 0.00001 0.00004 -3.14153 0.00000 3.14158 -3.14158 0.00000 -3.14156 -1.05009 1.05017 0.00003 2.09149 -2.09143 -3.14155 0.00002 0.00003 -3.14158 -0.00001 3.14158 3.14156 -0.00003 0.00001 3.14159 -3.14157 0.00001 -0.00001 3.14159 3.14158 0.00000 0.00052 -0.00031 0.00028 -0.00056 -0.00003 -0.00103 0.00006 0.00025 -0.00017 -0.00033 0.00016 -0.00017 -0.00007 -0.00008 -0.00008 -0.00009 0.00006 -0.00002 -0.00011 -0.00011 -0.00011 -0.00017 -0.00009 -0.00011 0.00006 0.00014 0.00027 -0.00041 0.00008 -0.00010 0.00002 -0.00011 0.00002 0.00009 -0.00009 -0.00021 0.00030 -0.00012 0.00022 -0.00010 -0.00006 0.00023 -0.00006 -0.00014 0.00014 -0.00014 -0.00008 -0.00004 0.00011 -0.00005 0.00004 0.00001 0.00014 -0.00004 -0.00004 -0.00008 -0.00008 0.00009 -0.00002 0.00007 -0.00005 -0.00013 0.00014 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00005 0.00006 0.00000 -0.00005 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 -0.00003 0.00003 0.00000 -0.00003 0.00003 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 0.00059 -0.00046 0.00011 -0.00039 0.00005 -0.00065 -0.00001 0.00039 0.00000 0.00001 -0.00027 0.00005 -0.00006 -0.00012 -0.00005 0.00003 -0.00020 -0.00002 -0.00012 0.00002 0.00002 0.00005 -0.00003 -0.00003 -0.00025 -0.00016 -0.00036 0.00051 0.00019 0.00000 -0.00019 0.00005 0.00037 -0.00042 0.00005 -0.00035 0.00030 0.00009 -0.00048 0.00039 -0.00008 0.00011 -0.00007 0.00013 -0.00023 0.00013 0.00011 0.00055 -0.00066 -0.00009 -0.00074 0.00083 0.00004 -0.00002 -0.00002 0.00012 0.00012 -0.00024 0.00004 0.00020 -0.00024 -0.00014 0.00044 -0.00030 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00017 0.00002 0.00021 -0.00017 0.00002 0.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00018 -0.00016 0.00000 0.00017 -0.00017 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 0.00100 -0.00048 0.00077 -0.00116 -0.00009 -0.00228 0.00023 0.00068 -0.00045 -0.00067 0.00049 -0.00051 -0.00016 -0.00015 -0.00017 -0.00022 0.00019 -0.00002 -0.00026 -0.00030 -0.00029 -0.00018 -0.00023 -0.00028 0.00034 0.00045 0.00131 -0.00176 0.00021 -0.00013 -0.00007 -0.00044 -0.00005 0.00049 -0.00034 -0.00071 0.00105 -0.00048 0.00133 -0.00085 -0.00017 0.00099 -0.00016 -0.00108 0.00145 -0.00107 -0.00022 -0.00042 0.00064 -0.00034 0.00031 0.00004 0.00068 -0.00012 -0.00011 -0.00063 -0.00063 0.00078 0.00023 0.00023 -0.00045 -0.00038 0.00058 -0.00020 0.00002 0.00001 -0.00001 -0.00005 -0.00001 -0.00003 0.00003 0.00001 0.00001 0.00004 -0.00003 0.00000 0.00096 0.00014 -0.00065 0.00100 0.00018 -0.00061 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00004 -0.00002 0.00002 0.00000 -0.00041 0.00042 0.00003 -0.00039 0.00045 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00160 -0.00095 0.00088 -0.00155 -0.00003 -0.00293 0.00023 0.00106 -0.00045 -0.00067 0.00022 -0.00045 -0.00022 -0.00027 -0.00023 -0.00019 -0.00001 -0.00005 -0.00038 -0.00028 -0.00027 -0.00013 -0.00026 -0.00031 0.00009 0.00029 0.00096 -0.00125 0.00040 -0.00013 -0.00027 -0.00039 0.00032 0.00007 -0.00028 -0.00106 0.00135 -0.00039 0.00085 -0.00046 -0.00024 0.00110 -0.00023 -0.00095 0.00122 -0.00094 -0.00011 0.00013 -0.00002 -0.00044 -0.00043 0.00087 0.00072 -0.00014 -0.00013 -0.00051 -0.00051 0.00054 0.00027 0.00043 -0.00069 -0.00052 0.00102 -0.00050 0.00001 0.00001 -0.00001 -0.00004 0.00000 -0.00002 0.00003 0.00001 0.00001 0.00003 -0.00003 -0.00001 0.00079 0.00016 -0.00044 0.00082 0.00020 -0.00040 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00024 0.00026 0.00003 -0.00022 0.00028 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 2.62687 2.53853 2.73344 2.66277 2.86672 2.73887 2.71141 2.71845 2.86928 2.70488 2.64108 2.06945 2.09118 2.07925 2.09120 2.07614 2.63881 2.06827 2.08559 2.09049 2.09050 2.70396 2.07080 2.07033 2.04047 2.06326 2.09145 2.12847 2.07193 2.14873 2.06253 2.06412 2.15099 2.06808 2.13582 2.05613 2.09124 2.11102 2.08737 2.08480 1.93982 1.95393 1.93979 1.88033 1.86590 1.88032 2.19077 2.02198 2.07043 2.10387 2.04707 2.13225 1.92982 1.95315 1.95315 1.87636 1.87635 1.87122 2.10347 2.09318 2.08654 2.09425 2.09918 2.08976 -0.00001 3.14157 0.00002 -3.14159 0.00004 -3.14152 3.14159 0.00002 -0.00003 3.14157 -3.14158 0.00003 1.03728 3.14095 -1.03861 -2.10437 -0.00070 2.10293 -0.00002 3.14159 3.14154 -0.00003 3.14158 0.00002 0.00002 -3.14154 0.00000 -3.14157 3.14159 0.00001 -3.14155 -1.05033 1.05043 0.00006 2.09127 -2.09115 -3.14155 0.00003 0.00002 -3.14158 0.00000 -3.14159 3.14157 -0.00002 0.00000 3.14159 -3.14158 0.00001 -0.00001 3.14159 3.14157 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001029 0.000160 0.004660 0.000969 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.738539e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 3 3 4 4 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 5 8 3 4 7 5 6 8 10 9 11 13 14 15 16 17 12 21 18 19 20 12 22 23 1.3892 1.3438 1.446 1.4099 1.517 1.4509 1.4347 1.438 1.5186 1.4317 1.3975 1.0953 1.1067 1.1004 1.1067 1.0987 1.3964 1.0945 1.1038 1.1064 1.1064 1.4309 1.096 1.0957 -DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 5 3 3 4 2 2 5 2 2 8 1 1 3 3 3 11 2 2 2 14 14 15 1 1 4 5 5 12 4 4 4 18 18 19 6 6 12 9 9 11 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 8 4 7 7 5 6 6 8 10 10 3 9 9 11 13 13 14 15 16 15 16 16 4 17 17 12 21 21 18 19 20 19 20 20 12 22 22 11 23 23 116.905 118.1996 119.7765 122.024 118.6898 123.121 118.1892 118.2877 123.224 118.4883 122.3895 117.8686 119.7419 120.9749 119.5487 119.4764 111.1575 111.8887 111.1546 107.7894 106.8382 107.7881 125.5285 115.8435 118.628 120.568 117.313 122.119 110.5295 111.9154 111.9151 107.5364 107.5361 107.1823 120.5047 119.906 119.5893 120.0212 120.2156 119.7632 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 D51 8 8 5 5 4 4 7 7 3 3 7 7 3 3 3 4 4 4 2 2 6 6 2 2 5 5 2 2 10 10 2 2 2 8 8 8 1 1 3 3 3 3 13 13 5 5 21 21 6 6 22 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 11 11 11 5 5 8 8 3 3 3 3 4 4 4 4 7 7 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 3 9 4 17 5 6 5 6 8 10 8 10 14 15 16 14 15 16 1 9 1 9 11 13 11 13 1 17 1 17 18 19 20 18 19 20 12 21 12 21 12 22 12 22 11 23 11 23 9 23 9 -0.0013 179.9979 0.0017 -179.9974 0.0027 -179.9944 179.998 0.0009 -0.0024 179.997 -179.9976 0.0019 59.3863 179.9534 -59.4832 -120.6186 -0.0515 120.5119 -0.0009 180.0 179.9964 -0.0028 179.9995 0.0006 0.0023 -179.9965 0.0002 -180.0007 180.0007 -0.0002 -179.998 -60.1659 60.1705 0.0014 119.8335 -119.8301 -179.9977 0.0012 0.0015 -179.9995 -0.0006 -180.0005 179.9982 -0.0016 0.0003 179.9996 -179.9986 0.0007 -0.0008 179.9999 179.9991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 146.12439999999998 AuxInfo=1/0/N:10,7,11,12,6,9,8,4,2,3,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:23N2C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHH/rB:;s2;s2;s1s3;s3;s2;s1s4;s5;s4;s6;s9s11;s6;s7;s7;s7;s8;s10;s10;s10;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.782355 0.000000 2.409787 1.401354 0.000000 2.414269 1.387476 2.417641 0.000000 1.346455 2.411436 1.410623 2.763795 0.000000 3.683336 2.449664 1.405235 3.712194 2.442722 0.000000 4.281041 1.498949 2.528759 2.480971 3.803684 2.917634 0.000000 1.352672 2.366528 2.730423 1.380196 2.316305 4.135276 3.737339 0.000000 2.372946 3.674554 2.403208 4.155806 1.392144 2.775253 4.931862 3.598251 0.000000 3.758451 2.521083 3.800855 1.489189 4.251548 4.970675 2.900327 2.486639 5.643689 0.000000 4.168213 3.717216 2.427188 4.844659 2.821947 1.391911 4.309515 4.967181 2.413278 6.207772 0.000000 3.658207 4.189786 2.788606 5.019786 2.434936 2.403460 5.144718 4.751223 1.397034 6.487806 1.389318 0.000000 4.588527 2.730283 2.185950 4.110648 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-73.8128 -0.1679 -0.0002 -0.0009 9.4837 -3.1171 -6.3666 -0.1679 -0.0002 -0.0009 -22.0142 -9.9933 -0.0015 -6.5999 8.1984 -0.0014 0.9926 2.1934 -0.0022 -0.0003 -1664.7187 -813.7278 -92.4039 24.2351 -0.0335 23.3946 0.0128 0.0004 -0.0096 -391.8575 -339.4485 -152.8186 0.0099 -0.0006 -1.6609 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.12439999999998 AuxInfo=1/0/N:10,7,11,12,6,9,8,4,2,3,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:23N2C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHH/rB:;s2;s2;s1s3;s3;s2;s1s4;s5;s4;s6;s9s11;s6;s7;s7;s7;s8;s10;s10;s10;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.890828 0.000000 2.488880 1.446008 0.000000 2.473772 1.409899 2.450618 0.000000 1.389235 2.492071 1.450899 2.808939 0.000000 3.767634 2.533068 1.434697 3.789679 2.475903 0.000000 4.407751 1.517022 2.563412 2.560765 3.884824 2.985540 0.000000 1.343834 2.444826 2.774671 1.437980 2.329260 4.206113 3.860117 0.000000 2.416456 3.802775 2.493181 4.240624 1.431712 2.838973 5.056546 3.630725 0.000000 3.815697 2.576854 3.877216 1.518593 4.322756 5.106893 3.046435 2.541078 5.753513 0.000000 4.228749 3.804188 2.464765 4.914045 2.840455 1.397481 4.383020 5.013442 2.448879 6.330699 0.000000 3.701115 4.307527 2.862228 5.099720 2.456263 2.455749 5.256807 4.784893 1.396405 6.607457 1.430944 0.000000 4.670460 2.777019 2.192747 4.171951 3.472385 1.095346 2.624605 4.885360 3.934215 5.278370 2.158511 3.445457 0.000000 4.912420 2.176727 2.874406 3.293681 4.239212 2.956327 1.106721 4.498807 5.267020 3.809652 4.287282 5.289992 2.406574 0.000000 4.933400 2.181058 3.489856 2.680570 4.672678 4.073498 1.100433 4.110613 5.951759 2.563329 5.469866 6.280446 3.710264 1.783242 0.000000 4.912356 2.176703 2.875024 3.293060 4.239587 2.957569 1.106736 4.498350 5.267662 3.808550 4.288537 5.290984 2.408130 1.777442 1.783239 0.000000 2.073744 3.434618 3.873385 2.188385 3.312444 5.304258 4.743883 1.098746 4.488639 2.714128 6.075422 5.737849 5.973658 5.411915 4.805033 5.411246 0.000000 3.945097 3.474324 4.617028 2.168024 4.761701 5.948390 4.131348 2.601785 6.154622 1.103849 7.077682 7.169146 6.239989 4.872982 3.659695 4.871834 2.304164 0.000000 4.490512 2.924368 4.273573 2.187328 4.873909 5.374970 3.043172 3.285204 6.285073 1.106387 6.649124 7.042843 5.412275 3.966883 2.387636 3.544304 3.485916 1.782849 0.000000 4.490499 2.924393 4.273615 2.187326 4.873927 5.375058 3.043253 3.285182 6.285103 1.106389 6.649211 7.042903 5.412395 3.545869 2.387077 3.966083 3.485884 1.782846 1.780847 0.000000 2.595936 4.655190 3.467726 4.837214 2.164670 3.932998 6.007735 3.933871 1.094505 6.302599 3.456936 2.184742 5.028326 6.261716 6.834248 6.262225 4.586003 6.534289 6.891394 6.891409 0.000000 5.324446 4.693231 3.456530 5.897949 3.936376 2.163632 5.019519 6.089040 3.436217 7.261024 1.095958 2.190313 2.482885 4.789211 6.119856 4.790637 7.159222 8.065833 7.517188 7.517293 4.361327 0.000000 4.580720 5.403263 3.957888 6.167696 3.451293 3.442430 6.324217 5.755411 2.165789 7.681070 2.192017 1.095736 4.341061 6.309795 7.361089 6.310842 6.650198 8.205264 8.121974 8.122036 2.529845 2.516048 0.000000 1.8346926 0.7745487 0.5483959 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4271 LenP2D= 15183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.19D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -479.665303779044 -479.742283020950 -0.076979241906 -479.855071496610 -0.112788475660 -479.854434107074 0.000637389536 -479.861485216242 -0.007051109168 -479.861884329176 -0.000399112934 -479.861912775277 -0.000028446101 -479.861922059226 -0.000009283948 -479.861750433823 0.000171625403 -479.861750561876 -0.000000128053 -479.861750549312 0.000000012564 -479.861750619663 -0.000000070351 -479.861750622401 -0.000000002737 -479.861750622451 -0.000000000050 -479.861750622464 -0.000000000013 -479.861750622475 -0.000000000011 -479.861750622 16 4.782988513995e+02 -2.416253682839e+03 8.072697313113e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089889. IVT= 81076 IEndB= 81076 NGot= 2818572288 MDV= 2766944432 LenX= 2766944432 LenY= 2766923827 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.31080807e-01 -1.17401215e+00 2.79998545e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.023562672 0.031015406 -0.000003203 0.027010401 -0.019163262 0.000076141 0.002128622 -0.017641493 -0.000041792 0.011133000 -0.015377849 -0.000028876 -0.003325236 -0.004282558 0.000010001 -0.018151896 -0.013786139 0.000014104 -0.003190998 -0.008293082 -0.000055931 -0.025719107 0.038595145 0.000011244 -0.036430553 0.013199604 -0.000011472 0.009649137 0.005260371 -0.000016083 0.006122960 -0.024164760 0.000008463 -0.004260804 0.027023761 0.000005118 0.005206117 -0.004150028 -0.000003575 -0.004596887 -0.006602455 -0.003145005 0.005097623 0.004349922 0.000010932 -0.004567448 -0.006570189 0.003155113 0.007166906 0.004592064 -0.000003536 0.001896325 0.005370666 0.000005784 0.004230051 -0.006122947 0.002934582 0.004219217 -0.006117380 -0.002919056 0.002956080 0.005346305 0.000003343 -0.004319897 -0.005158839 -0.000007735 -0.005816282 0.002677738 0.000001436 0.038595145 0.011829228 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -479.876664971356 -479.876721631841 -0.000056660485 -479.876707297730 0.000014334111 -479.876724065885 -0.000016768155 -479.876631343309 0.000092722576 -479.876631118226 0.000000225083 -479.876631480112 -0.000000361886 -479.876631500613 -0.000000020501 -479.876631517123 -0.000000016510 -479.876631517231 -0.000000000108 -479.876631517299 -0.000000000068 -479.876631517303 -0.000000000004 -479.876631517 12 4.773651255659e+02 -2.390286049607e+03 7.948547063276e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089889. IVT= 81076 IEndB= 81076 NGot= 2818572288 MDV= 2766944432 LenX= 2766944432 LenY= 2766923827 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.991022 -9.936246 -9.930138 -9.928949 -9.921441 -9.919893 -9.911066 -9.909520 -9.909180 -9.903568 -9.901867 -9.900393 -0.860246 -0.771099 -0.752446 -0.695283 -0.674511 -0.652377 -0.622105 -0.572909 -0.550036 -0.524556 -0.472472 -0.462778 -0.433770 -0.409606 -0.395679 -0.387536 -0.379522 -0.368497 -0.367023 -0.350689 -0.349839 -0.343229 -0.337712 -0.310394 -0.301899 -0.298617 -0.257523 -0.223935 -0.203439 -0.197994 -0.080878 -0.044539 -0.014976 0.039957 0.076515 0.096787 0.110378 0.111468 0.123289 0.128784 0.134990 0.146618 0.151738 0.155138 0.156243 0.163756 0.174670 0.184508 0.194822 0.217050 0.230067 0.230391 0.239645 0.249014 0.256955 0.276966 0.281428 0.281995 0.299112 0.315273 0.316762 0.331082 0.337924 0.340880 0.346797 0.362701 0.371411 0.375115 0.375612 0.380413 0.394344 0.400953 0.411978 0.418230 0.423572 0.451075 0.456022 0.456520 0.464027 0.505014 0.525441 0.532509 0.550306 0.559943 0.598810 0.607500 0.625096 0.642648 0.657954 0.681013 0.687547 0.731930 0.761281 0.823234 0.844609 0.876030 0.905240 0.922343 0.946307 0.947976 0.989496 0.994553 0.999034 1.026310 1.090894 1.107676 1.112479 1.126491 1.144190 1.159000 1.188592 1.213034 1.264370 1.308881 1.319249 1.377771 1.465697 1.498962 22.288051 22.482110 22.566480 22.588984 22.606968 22.623663 22.635570 22.676412 22.687617 22.760318 22.795896 31.559477 22.045757 15.953720 15.954232 15.955053 15.954928 15.953004 15.955506 15.954380 15.955893 15.954248 15.955444 15.955919 1.807425 1.577406 1.543531 1.540799 1.645383 1.537509 1.486445 1.528454 1.566060 1.453587 1.208004 1.475161 1.269301 1.191063 0.894871 1.272841 1.364373 0.965522 1.319750 1.040317 1.305837 1.251067 1.291233 1.426064 1.517398 1.112632 1.174013 1.202622 1.284736 1.881074 1.493021 1.473731 1.537119 1.652588 1.136102 1.130053 1.065411 1.125672 1.676546 1.070660 1.121529 1.077595 1.143937 1.092099 1.182674 1.468128 1.207266 1.107386 1.232298 1.233174 1.275042 1.493387 1.408890 0.992671 1.275592 1.330815 1.691654 1.387480 1.606495 1.759199 1.312545 1.988672 1.405034 1.789048 1.580046 2.009697 1.716682 1.459775 2.211615 2.003200 1.432317 2.173393 1.971654 2.159124 1.534443 2.280230 1.445516 2.236548 2.235597 1.557651 2.058722 1.612957 2.597689 2.742517 2.286799 2.089990 3.064372 2.402825 2.467559 2.915135 2.000375 2.253761 2.442720 2.303914 2.134723 2.963040 2.951119 2.958081 2.798999 2.953450 2.792757 2.899839 2.902478 2.505424 2.676701 2.692757 2.561717 2.709314 2.797173 2.913832 2.675209 2.835929 2.826186 2.796565 2.820975 2.708945 2.946037 3.906004 57.412174 57.410194 57.402000 57.409837 57.405543 57.396132 57.393142 57.396990 57.398825 57.390111 57.385613 80.068281 4.773651255659D+02 PT411.200S 2017-04-22T20:49:05.000+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 N C C C C C C C C C C C H H H H H H H H H H H -0.009857 0.229186 0.270293 0.341359 -0.035433 -0.385841 -0.855994 -0.577379 -0.320083 -0.852987 -0.270698 -0.228037 0.248585 0.241214 0.263688 0.241305 0.260366 0.236324 0.237495 0.237489 0.259767 0.233533 0.235704 0.00000 -9.91989 -9.91107 -9.90952 -9.90918 -9.90357 -9.90187 -9.90039 -0.86025 -0.77110 -0.75245 -0.69528 -0.67451 -0.65238 -0.62211 -0.57291 -0.55004 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-0.08437 -0.07655 -0.06007 -0.02977 -0.04262 -0.02013 0.01990 0.04313 0.01476 -0.08039 0.02698 -0.04396 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.15979 0.83025 0.88948 0.76488 0.95175 1.13581 0.82725 -0.08185 0.26094 0.28388 1.17441 0.81385 0.75469 0.42239 0.91669 0.90533 0.74663 -0.11533 -0.06095 0.21159 1.17433 0.81379 0.75147 0.46393 0.91933 0.91350 0.77919 -0.10200 -0.21305 0.21717 1.17439 0.81392 0.75164 0.43259 0.90047 0.91432 0.76616 -0.14309 -0.15063 0.22591 1.17438 0.81384 0.76374 0.40318 0.91373 0.88508 0.78068 -0.03405 0.12723 0.22145 1.17436 0.81400 0.75050 0.56566 0.92011 0.93486 0.76300 0.02506 0.17136 0.26021 1.17417 0.81428 0.71986 0.74456 0.93583 0.87964 0.92369 0.25967 0.16586 0.22307 1.17443 0.81403 0.76696 0.51949 0.89596 0.93511 0.75128 0.25249 0.19834 0.23180 1.17441 0.81401 0.75708 0.53919 0.91152 0.95136 0.74299 0.05062 0.13505 0.23085 1.17419 0.81430 0.72143 0.74360 0.87186 0.93647 0.92393 0.16112 0.27419 0.21929 1.17441 0.81411 0.75420 0.54054 0.93227 0.92154 0.74944 0.07602 0.04867 0.24500 1.17442 0.81415 0.75509 0.53931 0.94263 0.90982 0.75186 0.13062 -0.03828 0.24897 0.51788 0.24171 0.50701 0.25218 0.51325 0.23438 0.50700 0.25216 0.51766 0.23911 0.51077 0.25738 0.50797 0.25696 0.50797 0.25697 0.51204 0.22768 0.51602 0.25831 0.51552 0.25417 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 N C C C C C C C C C C C H H H H H H H H H H H -0.022186 0.230686 0.282330 0.314330 -0.049250 -0.379128 -0.840623 -0.539873 -0.307083 -0.840350 -0.256198 -0.228581 0.240415 0.240814 0.252377 0.240848 0.243231 0.231854 0.235062 0.235056 0.260283 0.225672 0.230313 0.00000 4.40180098e-01 -1.15821095e+00 1.92225239e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1188 -2.9439 0.0005 3.1493 -57.7013 -69.9317 -74.7697 -0.1711 0.0002 -0.0008 9.7662 -2.4641 -7.3021 -0.1711 0.0002 -0.0008 -19.9527 -10.5538 -0.0148 -6.0666 8.5214 -0.0048 1.2365 2.3435 -0.0030 0.0004 -1713.4035 -847.8313 -94.4592 24.1650 -0.0124 24.3950 0.0198 0.0053 0.0160 -407.1807 -353.9199 -160.5094 0.0062 0.0018 -1.1153 0 -479.8766315 6.085E-9 3.27E-4 7.2609617,-1.8319975,-5.4289642,-0.1272071,0.0001853,-0.0006262 C01 [X(C11H11N1)] 0.4401801 -1.158211 0.0001922 @ 0.000629849 0.000274743 0.000000803 0.000141620 0.000304759 0.000000657 -0.000428948 0.001374677 0.000002904 0.000069522 -0.000870688 -0.000000687 -0.000612700 -0.001562850 -0.000001351 0.000429049 -0.000310257 -0.000001221 0.000085235 0.000087091 0.000003605 -0.000264461 0.000373431 0.000000584 0.000481565 0.000132056 0.000000506 -0.000127155 -0.000092425 -0.000000337 -0.000177001 0.000093579 -0.000000097 -0.000193040 -0.000071593 -0.000000154 -0.000194709 0.000132852 -0.000000076 0.000154244 0.000098731 -0.000036406 -0.000101618 -0.000174838 0.000000452 0.000152192 0.000098930 0.000032310 -0.000113172 -0.000019888 -0.000001163 0.000040252 -0.000146205 -0.000000046 -0.000040035 0.000140886 -0.000032993 -0.000039308 0.000141190 0.000032702 -0.000006172 -0.000018245 -0.000000284 0.000026694 0.000107757 0.000000372 0.000088095 -0.000093695 -0.000000078 146.12439999999998 AuxInfo=1/0/N:10,7,11,12,6,9,8,4,2,3,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:23N2C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHH/rB:;s2;s2;s1s3;s3;s2;s1s4;s5;s4;s6;s9s11;s6;s7;s7;s7;s8;s10;s10;s10;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000017091 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.12439999999998 0 1 AuxInfo=1/0/N:10,7,11,12,6,9,8,4,2,3,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:23N2C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHH/rB:;s2;s2;s1s3;s3;s2;s1s4;s5;s4;s6;s9s11;s6;s7;s7;s7;s8;s10;s10;s10;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19417.inp" -scrdir="/scratch/" chk=000017091-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 000017091 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001619 0.000332 0.004285 0.001195 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -6.509546e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 638.1895804576 142 332 142 42 42 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 0 146.12439999999998 AuxInfo=1/0/N:10,7,11,12,6,9,8,4,2,3,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:23N2C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHH/rB:;s2;s2;s1s3;s3;s2;s1s4;s5;s4;s6;s9s11;s6;s7;s7;s7;s8;s10;s10;s10;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.890828 0.000000 2.488880 1.446008 0.000000 2.473773 1.409900 2.450618 0.000000 1.389235 2.492071 1.450898 2.808939 0.000000 3.767634 2.533068 1.434696 3.789679 2.475902 0.000000 4.407752 1.517022 2.563412 2.560766 3.884824 2.985540 0.000000 1.343834 2.444827 2.774671 1.437980 2.329261 4.206113 3.860117 0.000000 2.416455 3.802775 2.493180 4.240624 1.431712 2.838972 5.056546 3.630724 0.000000 3.815697 2.576854 3.877216 1.518593 4.322756 5.106893 3.046435 2.541078 5.753513 0.000000 4.228750 3.804189 2.464765 4.914046 2.840456 1.397482 4.383021 5.013442 2.448879 6.330699 0.000000 3.701115 4.307526 2.862228 5.099720 2.456263 2.455749 5.256807 4.784893 1.396405 6.607457 1.430944 0.000000 4.670460 2.777019 2.192746 4.171950 3.472384 1.095346 2.624605 4.885360 3.934215 5.278369 2.158511 3.445456 0.000000 4.912420 2.176726 2.874406 3.293681 4.239211 2.956328 1.106720 4.498807 5.267020 3.809652 4.287283 5.289991 2.406574 0.000000 4.933401 2.181058 3.489857 2.680571 4.672678 4.073498 1.100433 4.110614 5.951760 2.563329 5.469867 6.280446 3.710264 1.783242 0.000000 4.912357 2.176703 2.875025 3.293061 4.239587 2.957569 1.106736 4.498351 5.267662 3.808550 4.288538 5.290984 2.408130 1.777442 1.783239 0.000000 2.073744 3.434619 3.873386 2.188385 3.312444 5.304258 4.743884 1.098746 4.488639 2.714128 6.075422 5.737848 5.973658 5.411915 4.805034 5.411247 0.000000 3.945097 3.474324 4.617028 2.168024 4.761700 5.948390 4.131348 2.601785 6.154622 1.103849 7.077682 7.169145 6.239988 4.872981 3.659694 4.871833 2.304164 0.000000 4.490513 2.924367 4.273573 2.187328 4.873909 5.374969 3.043171 3.285204 6.285073 1.106387 6.649124 7.042842 5.412274 3.966882 2.387636 3.544304 3.485916 1.782849 0.000000 4.490499 2.924393 4.273616 2.187327 4.873927 5.375058 3.043254 3.285182 6.285103 1.106389 6.649212 7.042903 5.412395 3.545868 2.387078 3.966084 3.485884 1.782846 1.780847 0.000000 2.595935 4.655190 3.467725 4.837214 2.164669 3.932997 6.007735 3.933870 1.094505 6.302598 3.456936 2.184741 5.028325 6.261716 6.834248 6.262224 4.586002 6.534289 6.891394 6.891408 0.000000 5.324446 4.693231 3.456530 5.897949 3.936376 2.163631 5.019519 6.089040 3.436218 7.261024 1.095957 2.190313 2.482885 4.789211 6.119856 4.790636 7.159223 8.065832 7.517187 7.517293 4.361327 0.000000 4.580719 5.403262 3.957887 6.167695 3.451293 3.442430 6.324217 5.755411 2.165789 7.681070 2.192016 1.095736 4.341061 6.309794 7.361089 6.310841 6.650198 8.205263 8.121973 8.122036 2.529845 2.516048 0.000000 C11H11N 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 0 146.12439999999998 AuxInfo=1/0/N:10,7,11,12,6,9,8,4,2,3,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:23N2C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHH/rB:;s2;s2;s1s3;s3;s2;s1s4;s5;s4;s6;s9s11;s6;s7;s7;s7;s8;s10;s10;s10;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.8346924 0.7745487 0.5483959 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4271 LenP2D= 15183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.19D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -479.697980097695 -479.764947214258 -0.066967116562 -479.865930405575 -0.100983191317 -479.866904088454 -0.000973682879 -479.876126724179 -0.009222635725 -479.876622581055 -0.000495856876 -479.876662314525 -0.000039733470 -479.876672077754 -0.000009763228 -479.876616633164 0.000055444590 -479.876616614953 0.000000018211 -479.876616727904 -0.000000112951 -479.876616756418 -0.000000028514 -479.876616760723 -0.000000004305 -479.876616760802 -0.000000000080 -479.876616760819 -0.000000000016 -479.876616760820 -0.000000000002 -479.876616761 16 4.773652185943e+02 -2.390286203698e+03 7.948547878856e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53090125. IVT= 81312 IEndB= 81312 NGot= 2818572288 MDV= 2766944196 LenX= 2766944196 LenY= 2766923591 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571912 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015666. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.83D-15 1.39D-09 XBig12= 4.71D+02 1.50D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.83D-15 1.39D-09 XBig12= 1.09D+02 2.26D+00. 69 vectors produced by pass 2 Test12= 5.83D-15 1.39D-09 XBig12= 5.34D-01 9.53D-02. 69 vectors produced by pass 3 Test12= 5.83D-15 1.39D-09 XBig12= 2.39D-04 2.08D-03. 45 vectors produced by pass 4 Test12= 5.83D-15 1.39D-09 XBig12= 3.11D-08 1.98D-05. 7 vectors produced by pass 5 Test12= 5.83D-15 1.39D-09 XBig12= 4.04D-12 2.77D-07. 2 vectors produced by pass 6 Test12= 5.83D-15 1.39D-09 XBig12= 1.12D-15 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 330 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.443 6.991 132.254 0.000 0.005 58.668 371.303 24.536 291.135 0.001 0.014 91.631 (Enter /mnt/data/applications/G09/g09/l716.exe) PT638S 2017-04-22T20:50:33.000+02:00 -13.99102 -9.93624 -9.93014 -9.92895 -9.92144 -9.91989 -9.91106 -9.90952 -9.90918 -9.90357 -9.90187 -9.90039 -0.86024 -0.77110 -0.75245 -0.69528 -0.67451 -0.65238 -0.62210 -0.57291 -0.55004 -0.52455 -0.47247 -0.46278 -0.43377 -0.40961 -0.39568 -0.38754 -0.37952 -0.36850 -0.36702 -0.35069 -0.34984 -0.34323 -0.33771 -0.31039 -0.30190 -0.29862 -0.25752 -0.22393 -0.20344 -0.19799 -0.08088 -0.04454 -0.01497 0.03996 0.07652 0.09679 0.11038 0.11147 0.12329 0.12879 0.13499 0.14662 0.15174 0.15514 0.15625 0.16376 0.17467 0.18451 0.19483 0.21705 0.23007 0.23039 0.23965 0.24902 0.25695 0.27698 0.28143 0.28200 0.29912 0.31528 0.31679 0.33108 0.33793 0.34088 0.34681 0.36270 0.37142 0.37512 0.37562 0.38044 0.39435 0.40096 0.41198 0.41825 0.42358 0.45108 0.45602 0.45651 0.46404 0.50502 0.52544 0.53251 0.55031 0.55994 0.59882 0.60751 0.62510 0.64265 0.65796 0.68101 0.68755 0.73192 0.76129 0.82322 0.84461 0.87603 0.90524 0.92234 0.94631 0.94798 0.98951 0.99457 0.99904 1.02631 1.09090 1.10768 1.11248 1.12650 1.14419 1.15900 1.18859 1.21304 1.26438 1.30888 1.31925 1.37777 1.46570 1.49896 22.28805 22.48211 22.56648 22.58898 22.60697 22.62366 22.63557 22.67641 22.68762 22.76032 22.79590 31.55948 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 N C C C C C C C C C C C H H H H H H H H H H H -0.022220 0.230575 0.282373 0.314371 -0.049163 -0.379154 -0.840609 -0.539871 -0.307104 -0.840337 -0.256198 -0.228588 0.240414 0.240814 0.252383 0.240848 0.243246 0.231848 0.235055 0.235049 0.260285 0.225669 0.230315 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N C C C C C C C C C C C -0.022220 0.230575 0.282373 0.314371 -0.049163 -0.138741 -0.106564 -0.296624 -0.046819 -0.138385 -0.030529 0.001727 0.00000 -4.73007005e-01 1.14521441e+00 1.92012474e-04 1.85443329e+02 6.99064078e+00 1.32254031e+02 -9.68100982e-05 5.47861799e-03 5.86677012e+01 -0.0007 0.0004 0.0004 10.0192 13.5701 18.6930 105.1658 124.2998 143.4910 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 105.1315 124.2993 143.4526 172.5528 226.1833 271.3690 302.5523 323.6642 428.5491 437.8117 465.8566 503.8054 508.8961 558.0197 561.0682 651.7399 666.7854 730.4388 770.5597 796.1707 833.9304 876.1681 880.5816 921.5340 967.0314 995.5760 998.1735 1020.4391 1026.2535 1052.3177 1065.9479 1090.4497 1151.2266 1177.1896 1213.8081 1256.5669 1279.4185 1326.2436 1377.5973 1384.7287 1399.4186 1404.6923 1430.1403 1454.7370 1461.0324 1466.4291 1488.9330 1489.5340 1506.4591 1559.8774 1583.1471 1620.6788 2974.1441 2978.9667 3049.0844 3052.2842 3079.6427 3099.7193 3110.3968 3125.5480 3139.4303 3154.5329 3169.3729 3.2471 1.9725 1.2532 1.0924 3.5951 3.3595 3.7405 2.6044 3.0760 5.5691 4.0745 3.1917 5.0576 3.4150 5.9062 3.1112 5.5177 5.2127 1.3138 2.9240 5.0505 2.8438 1.6870 1.3491 1.3668 1.3213 1.5073 2.2887 1.4659 1.6392 2.2635 2.1956 1.4847 1.3478 2.9843 2.1752 1.6840 5.6567 2.0439 3.0726 1.2598 1.2316 4.2515 2.2325 1.3131 1.0463 1.0993 1.0454 2.7832 6.9717 5.9073 6.3761 1.0374 1.0399 1.0968 1.0979 1.0983 1.0909 1.0955 1.0850 1.0894 1.0958 1.0993 0.0211 0.0180 0.0152 0.0192 0.1084 0.1458 0.2017 0.1607 0.3328 0.6289 0.5210 0.4773 0.7717 0.6265 1.0954 0.7786 1.4454 1.6386 0.4596 1.0920 2.0694 1.2863 0.7707 0.6750 0.7531 0.7716 0.8848 1.4041 0.9096 1.0695 1.5153 1.5382 1.1593 1.1004 2.5906 2.0236 1.6241 5.8622 2.2853 3.4713 1.4537 1.4318 5.1233 2.7836 1.6515 1.3256 1.4359 1.3666 3.7214 9.9948 8.7233 9.8674 5.4063 5.4373 6.0080 6.0262 6.1372 6.1756 6.2444 6.2452 6.3264 6.4244 6.5062 2.3807 0.4294 0.7914 0.6145 1.2532 1.6196 0.0209 0.3337 8.1145 0.1413 3.0163 0.0574 0.4442 1.6449 2.5423 1.4696 0.6254 3.6539 91.8185 0.7057 1.5763 4.2154 0.1619 8.0359 3.1035 0.2611 8.0036 9.8450 8.7242 1.3147 0.6689 4.5775 4.7375 1.8762 2.2825 4.7375 4.7422 2.8183 9.7481 16.1649 19.0254 10.4897 1.5129 3.2435 6.5197 26.3199 11.2295 0.1227 36.3183 5.0955 14.5291 0.7757 34.0556 20.2888 18.6946 15.6546 16.1644 36.9552 21.1750 0.7119 11.3571 27.6255 22.4330 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.15 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 -0.03 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.16 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.29 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 0.00 -0.01 -0.12 0.02 0.13 0.00 0.00 0.31 0.12 -0.02 0.13 0.00 0.00 0.05 0.00 0.00 -0.52 -0.18 -0.12 -0.28 0.18 0.12 -0.28 0.00 0.00 0.01 0.00 0.00 -0.25 0.00 0.00 -0.25 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.15 0.00 0.00 -0.11 0.00 0.00 0.09 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.12 0.00 0.00 0.27 0.28 0.01 0.02 0.00 0.00 -0.45 -0.28 -0.01 0.02 0.00 0.00 0.15 0.00 0.00 0.25 -0.02 0.29 -0.24 0.02 -0.29 -0.24 0.00 0.00 -0.24 0.00 0.00 0.13 0.00 0.00 -0.22 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 0.00 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