Gaussian 09 GINC-KIMIK2078 CBGUSER 000283902 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.10459999999995 0 1 AuxInfo=1/0/N:13,14,9,8,7,10,6,5,12,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:22OOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s5;s5;s6;s7;s2s8s9;s1s3s5;s1s4s6;s7;s2;s8;s9;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2066.inp" -scrdir="/scratch/" chk=000283902.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000283902 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 13 13 13 14 14 14 11 12 10 14 11 12 6 7 11 8 12 9 13 10 15 10 16 17 18 19 20 21 22 1.4485 1.4155 1.3641 1.4526 1.191 1.1919 1.4161 1.4003 1.4713 1.3721 1.5069 1.4063 1.4837 1.4235 1.0864 1.4044 1.0906 1.1046 1.098 1.1046 1.0939 1.0939 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 10 6 6 7 5 5 8 5 5 9 6 6 10 7 7 10 2 2 8 1 1 3 1 1 4 7 7 7 17 17 18 2 2 2 20 20 21 1 2 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 13 13 13 14 14 14 14 14 14 12 14 7 11 11 8 12 12 9 13 13 10 15 15 10 16 16 8 9 9 3 5 5 4 6 6 17 18 19 18 19 19 20 21 22 21 22 22 110.5864 118.5145 120.9301 109.0581 130.0118 122.9447 107.6756 129.3796 117.3691 120.9782 121.6527 115.7862 121.7858 122.428 120.4967 120.6634 118.8399 124.5333 112.9936 122.4731 117.7515 106.2886 135.9599 120.1233 106.3912 133.4854 111.4337 113.6465 111.4347 107.2707 105.3193 107.271 110.3431 110.3431 101.4548 112.3178 110.9376 110.9376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 14 14 10 10 10 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 8 8 5 5 13 13 5 5 5 9 9 9 6 6 15 15 7 7 16 16 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 12 12 10 10 14 14 14 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 3 5 4 6 8 9 20 21 22 8 12 8 12 9 13 9 13 1 3 1 3 10 15 10 15 1 4 1 4 10 16 10 16 17 18 19 17 18 19 2 9 2 9 2 8 2 8 179.989 0.0278 -179.9912 -0.027 -0.0008 -179.999 62.3549 -62.3545 -179.9997 -0.0005 -179.9985 179.9992 0.0011 -0.0019 -179.9995 179.9985 0.001 -0.0172 -179.9678 179.9825 0.0318 0.0025 -179.9978 -179.9999 -0.0002 0.0157 179.9731 -179.9822 -0.0247 0.0022 -179.9989 179.9997 -0.0014 58.6728 -179.9902 -58.6523 -121.3246 0.0123 121.3503 179.9997 -0.0022 0.0 179.998 179.9981 -0.0001 -0.0008 -179.999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 132 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 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 26424 LenC2= 4679 LenP2D= 16340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.69D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00982 0.00997 0.01025 0.01115 0.01542 0.01622 0.01687 0.01801 0.01911 0.01999 0.02017 0.02083 0.02166 0.02184 0.04929 0.07243 0.07414 0.09964 0.10625 0.12707 0.15301 0.16000 0.16000 0.16001 0.16007 0.16047 0.16613 0.20487 0.21901 0.23821 0.24342 0.25000 0.25000 0.25000 0.25116 0.26457 0.29487 0.31523 0.33035 0.33174 0.33210 0.33763 0.33946 0.34116 0.34363 0.34390 0.34756 0.35126 0.35655 0.38684 0.39248 0.40333 0.41981 0.43996 0.44919 0.45353 0.49833 0.54570 0.88311 1.09357 RFO step: Lambda=-8.02556650D-07. 1 2 0.00039274 0.00000012 0.00000026 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.78646 2.72938 2.62723 2.77983 2.33769 2.33936 2.66876 2.68583 2.79171 2.64596 2.81822 2.66747 2.85845 2.68761 2.06485 2.69390 2.06835 2.08789 2.08243 2.08789 2.09003 2.09003 2.07647 1.89393 2.06122 2.11805 1.89819 2.26695 2.14709 1.89976 2.23633 2.02534 2.13280 2.12504 2.02735 2.10386 2.15198 2.13454 2.10036 2.04828 2.16744 2.00174 2.11401 2.10686 1.86507 2.31125 2.13542 1.86782 2.27995 1.93719 1.94302 1.93720 1.89734 1.84870 1.89736 1.93735 1.93735 1.83135 1.92048 1.91778 1.91778 3.14134 -0.00002 3.14129 0.00010 0.00000 -3.14157 1.07089 -1.07090 3.14159 0.00006 -3.14148 -3.14150 0.00014 -0.00004 -3.14159 3.14152 -0.00003 -0.00007 -3.14140 3.14155 0.00023 -0.00004 -3.14159 3.14150 -0.00006 -0.00015 -3.14129 3.14149 0.00035 0.00000 -3.14158 3.14155 -0.00003 1.02567 -3.14144 -1.02535 -2.11588 0.00019 2.11628 -3.14157 0.00000 -0.00002 3.14155 3.14159 0.00002 -0.00002 -3.14159 -0.00026 0.00026 0.00010 0.00007 -0.00016 -0.00041 -0.00009 0.00009 0.00020 0.00009 0.00017 0.00003 -0.00004 0.00012 0.00001 0.00000 0.00001 0.00004 0.00004 0.00004 0.00003 0.00003 0.00000 0.00002 0.00007 -0.00004 0.00000 0.00004 -0.00002 0.00000 0.00002 0.00009 -0.00007 -0.00002 0.00006 -0.00004 -0.00002 -0.00003 0.00005 -0.00001 0.00003 0.00002 -0.00006 0.00002 0.00005 -0.00007 -0.00004 -0.00007 0.00011 0.00003 0.00004 0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00009 -0.00011 -0.00002 -0.00009 -0.00010 0.00000 0.00004 0.00014 -0.00003 0.00029 0.00008 -0.00002 0.00011 0.00005 -0.00004 0.00001 0.00003 0.00004 0.00003 0.00003 0.00003 0.00000 0.00011 -0.00015 -0.00003 0.00001 0.00002 -0.00007 -0.00002 0.00008 0.00011 -0.00004 -0.00007 0.00011 0.00013 -0.00024 -0.00009 0.00000 0.00009 -0.00019 0.00023 -0.00003 0.00000 -0.00004 0.00004 0.00008 -0.00006 -0.00001 0.00008 0.00009 0.00008 -0.00010 -0.00007 -0.00010 0.00001 0.00001 -0.00006 0.00005 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00094 0.00081 0.00028 0.00020 -0.00019 -0.00042 -0.00016 0.00013 0.00037 0.00021 0.00020 -0.00003 -0.00017 0.00007 -0.00005 0.00004 0.00000 0.00006 0.00004 0.00006 -0.00001 -0.00001 0.00000 0.00011 0.00030 -0.00016 -0.00002 0.00018 0.00002 0.00004 -0.00006 0.00023 -0.00030 0.00007 0.00007 -0.00038 0.00031 -0.00010 0.00040 -0.00031 0.00030 -0.00024 -0.00006 0.00005 0.00015 -0.00020 -0.00042 -0.00027 0.00069 0.00009 0.00026 0.00009 -0.00016 -0.00016 -0.00016 0.00002 0.00002 -0.00009 0.00023 -0.00011 -0.00011 0.00089 -0.00031 0.00078 0.00005 0.00003 -0.00005 0.00017 -0.00016 0.00000 -0.00019 -0.00035 -0.00029 -0.00044 0.00015 0.00003 0.00026 0.00015 0.00047 -0.00093 0.00037 -0.00103 0.00010 -0.00001 0.00029 0.00018 0.00024 -0.00057 0.00008 -0.00074 -0.00003 -0.00007 0.00008 0.00005 0.00002 0.00006 0.00010 -0.00011 -0.00006 -0.00002 -0.00006 0.00002 0.00005 0.00013 0.00002 -0.00005 0.00006 -0.00002 -0.00092 0.00072 0.00017 0.00017 -0.00028 -0.00052 -0.00016 0.00017 0.00050 0.00018 0.00049 0.00005 -0.00019 0.00017 0.00000 0.00000 0.00001 0.00009 0.00008 0.00010 0.00003 0.00003 0.00000 0.00022 0.00015 -0.00019 -0.00002 0.00020 -0.00005 0.00003 0.00002 0.00033 -0.00033 0.00000 0.00018 -0.00025 0.00007 -0.00018 0.00041 -0.00022 0.00010 -0.00001 -0.00009 0.00005 0.00011 -0.00016 -0.00034 -0.00034 0.00068 0.00017 0.00035 0.00017 -0.00026 -0.00022 -0.00026 0.00003 0.00003 -0.00015 0.00028 -0.00011 -0.00011 0.00088 -0.00029 0.00079 0.00003 0.00003 -0.00005 0.00021 -0.00020 0.00000 -0.00019 -0.00035 -0.00028 -0.00044 0.00015 0.00003 0.00026 0.00015 0.00045 -0.00091 0.00035 -0.00101 0.00010 -0.00001 0.00029 0.00017 0.00025 -0.00059 0.00009 -0.00075 -0.00003 -0.00007 0.00008 0.00005 0.00003 0.00006 0.00009 -0.00009 -0.00006 -0.00003 -0.00006 0.00002 0.00005 0.00013 0.00002 -0.00005 0.00006 -0.00002 2.78554 2.73010 2.62741 2.78000 2.33741 2.33884 2.66860 2.68600 2.79221 2.64614 2.81871 2.66752 2.85826 2.68779 2.06485 2.69390 2.06836 2.08799 2.08250 2.08798 2.09005 2.09005 2.07647 1.89415 2.06137 2.11786 1.89817 2.26715 2.14704 1.89979 2.23635 2.02567 2.13247 2.12504 2.02752 2.10361 2.15205 2.13436 2.10077 2.04806 2.16754 2.00173 2.11391 2.10691 1.86519 2.31109 2.13508 1.86748 2.28062 1.93736 1.94337 1.93737 1.89709 1.84848 1.89710 1.93738 1.93738 1.83120 1.92076 1.91766 1.91766 -3.14097 -0.00031 -3.14111 0.00013 0.00002 3.14157 1.07110 -1.07110 -3.14159 -0.00013 3.14136 3.14140 -0.00030 0.00011 -3.14156 -3.14140 0.00011 0.00038 3.14088 -3.14128 -0.00078 0.00006 3.14158 -3.14140 0.00012 0.00010 3.14131 3.14158 -0.00040 -0.00003 3.14154 -3.14155 0.00002 1.02570 -3.14139 -1.02526 -2.11597 0.00013 2.11625 3.14155 0.00002 0.00004 -3.14150 -3.14158 -0.00003 0.00004 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000406 0.000070 0.002195 0.000393 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.766544e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 13 13 13 14 14 14 11 12 10 14 11 12 6 7 11 8 12 9 13 10 15 10 16 17 18 19 20 21 22 1.4745 1.4443 1.3903 1.471 1.2371 1.2379 1.4122 1.4213 1.4773 1.4002 1.4913 1.4116 1.5126 1.4222 1.0927 1.4255 1.0945 1.1049 1.102 1.1049 1.106 1.106 1.0988 -DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 10 6 6 7 5 5 8 5 5 9 6 6 10 7 7 10 2 2 8 1 1 3 1 1 4 7 7 7 17 17 18 2 2 2 20 20 21 1 2 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 13 13 13 14 14 14 14 14 14 12 14 7 11 11 8 12 12 9 13 13 10 15 15 10 16 16 8 9 9 3 5 5 4 6 6 17 18 19 18 19 19 20 21 22 21 22 22 108.5142 118.099 121.3551 108.7583 129.8866 123.0192 108.8485 128.1323 116.0436 122.2004 121.756 116.1584 120.5422 123.2994 122.3001 120.3418 117.358 124.1852 114.6912 121.1236 120.7144 106.8609 132.4247 122.3506 107.0181 130.6312 110.9926 111.327 110.9932 108.7097 105.923 108.7106 111.0019 111.0019 104.9287 110.0354 109.8805 109.8805 -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 = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 12 12 11 11 14 14 10 10 10 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 8 8 5 5 13 13 5 5 5 9 9 9 6 6 15 15 7 7 16 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 11 11 12 12 10 10 14 14 14 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 3 5 4 6 8 9 20 21 22 8 12 8 12 9 13 9 13 1 3 1 3 10 15 10 15 1 4 1 4 10 16 10 16 17 18 19 17 18 19 2 9 2 9 2 8 2 -180.0145 -0.0013 -180.0174 0.0059 -0.0003 180.0011 61.3577 -61.3582 -180.0003 0.0035 180.0062 180.0051 0.0078 -0.0023 -179.9999 -180.0042 -0.0019 -0.0041 180.0113 -180.0024 0.013 -0.0022 180.0001 -180.0055 -0.0032 -0.0085 180.0174 179.9944 0.0203 0.0 180.0008 -180.0023 -0.0015 58.7668 -179.9915 -58.7483 -121.2307 0.0109 121.2542 180.0014 -0.0001 -0.001 -180.0024 -180.0002 0.0011 -0.0009 -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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:13,14,9,8,7,10,6,5,12,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:22OOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s5;s5;s6;s7;s2s8s9;s1s3s5;s1s4s6;s7;s2;s8;s9;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.980061 0.000000 2.263458 6.568136 0.000000 2.262247 5.650079 4.489280 0.000000 2.336334 4.120708 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1.00420 0.29503 -0.52295 -0.19805 -1.80046 0.04859 0.24012 0.17726 -0.13317 -0.02753 0.00666 -0.23363 -0.04252 -0.04022 -0.11097 -0.05101 0.01843 0.03020 0.01682 -0.04486 0.05257 -0.06521 0.00564 -0.00148 0.00278 -0.00539 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13246 0.85914 0.96201 0.88815 1.15085 1.03588 1.22442 0.32066 0.18416 0.47356 1.13228 0.85937 0.94533 0.88858 1.01959 1.13741 1.29485 0.19462 0.30085 0.46827 1.13246 0.85915 0.97892 0.83540 1.17099 1.23758 0.99665 0.25238 0.33783 0.33790 1.13247 0.85915 0.98015 0.82873 1.31789 1.09390 0.99174 0.42158 0.17515 0.33593 1.17420 0.81381 0.74242 0.50666 0.88763 0.93334 0.84209 0.04174 -0.11319 0.24737 1.17430 0.81373 0.75125 0.48455 0.93544 0.90615 0.78725 -0.11058 -0.18061 0.22344 1.17440 0.81382 0.76340 0.37036 0.92999 0.92864 0.72828 -0.15148 -0.20718 0.18319 1.17424 0.81399 0.74336 0.58005 0.92777 0.93747 0.80115 0.12062 0.20156 0.24954 1.17431 0.81400 0.74948 0.57256 0.92996 0.92535 0.78759 0.16299 0.24252 0.23626 1.17446 0.81394 0.78387 0.27796 0.77863 0.97214 0.78988 -0.03813 -0.11976 0.19533 1.17453 0.81375 0.80253 0.21771 0.93965 0.79779 0.75075 0.12386 0.08737 0.15282 1.17452 0.81383 0.80309 0.21545 0.84619 0.89712 0.74556 0.17378 0.07177 0.15224 1.17413 0.81430 0.72237 0.73381 0.93882 0.88359 0.93737 0.21796 0.15828 0.23406 1.17433 0.81427 0.75244 0.68888 0.89270 0.77992 0.97874 0.17955 0.09633 0.18035 0.51223 0.20157 0.51124 0.21307 0.50444 0.24254 0.51269 0.25397 0.50444 0.24253 0.51569 0.25029 0.51569 0.25029 0.51221 0.23472 7.0010 2.1573 0.0009 7.3259 -85.0172 -83.2194 -79.0854 -10.8416 -0.0031 -0.0007 -2.5765 -0.7787 3.3552 -10.8416 -0.0031 -0.0007 105.3055 51.9725 0.0120 25.5530 -26.6940 0.0108 -8.7255 -4.8368 0.0012 -0.0002 -2214.1451 -1346.7631 -89.7140 -72.0651 0.0004 -41.9912 0.0468 0.0329 0.0550 -606.5981 -381.9192 -223.5498 0.0223 0.0035 -2.8367 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:13,14,9,8,7,10,6,5,12,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:22OOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s5;s5;s6;s7;s2s8s9;s1s3s5;s1s4s6;s7;s2;s8;s9;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.056515 0.000000 2.359633 6.638999 0.000000 2.352034 5.617708 4.651737 0.000000 2.370724 4.183211 2.485655 3.572555 0.000000 2.360297 3.707959 3.565800 2.482135 1.412245 0.000000 3.767069 3.695162 3.228154 4.881198 1.421282 2.470493 0.000000 3.726040 2.485463 4.871848 3.166190 2.471839 1.400180 2.915052 0.000000 4.713139 2.370830 4.596637 5.234502 2.402968 2.776583 1.411565 2.480086 0.000000 4.708807 1.390273 5.267011 4.555276 2.798260 2.395627 2.484998 1.422224 1.425548 0.000000 1.474532 5.642784 1.237052 3.550162 1.477308 2.349191 2.625908 3.693745 3.833941 4.253068 0.000000 1.444328 5.068773 3.535420 1.237935 2.362069 1.491339 3.718454 2.600647 4.249330 3.832966 2.369148 0.000000 4.589081 4.921665 3.196958 6.139668 2.568919 3.867114 1.512628 4.427680 2.555006 3.875979 3.178062 4.919202 0.000000 6.605862 1.471022 7.604235 5.624721 5.120648 4.280416 4.935087 2.884769 3.727981 2.454232 6.494724 5.392132 6.274016 0.000000 4.233507 2.813253 5.735770 3.005866 3.455753 2.170112 4.007376 1.092673 3.487720 2.218787 4.514543 2.885659 5.519978 2.619030 0.000000 5.761660 2.526115 5.392986 6.319734 3.411111 3.870022 2.179778 3.448112 1.094525 2.159685 4.776450 5.343747 2.781626 3.995680 4.368284 0.000000 4.581119 5.609192 2.940826 6.317005 2.886264 4.222071 2.169380 4.932908 3.289104 4.522854 3.157175 5.095679 1.104866 6.919080 6.002562 3.557645 0.000000 5.637531 4.873100 4.289137 7.029086 3.478840 4.641837 2.171368 4.935676 2.661992 4.086094 4.257320 5.837475 1.101972 6.313142 6.013823 2.428824 1.793370 0.000000 4.580898 5.609369 2.940450 6.316902 2.886154 4.222001 2.169387 4.932944 3.289241 4.522977 3.156968 5.095491 1.104863 6.919237 6.002591 3.557855 1.763873 1.793378 0.000000 6.445456 2.133850 7.618665 5.286669 5.183971 4.216720 5.174956 2.871547 4.099313 2.778095 6.474036 5.176102 6.564139 1.105994 2.411597 4.496039 7.282717 6.699402 7.059967 0.000000 6.445466 2.133850 7.618687 5.286655 5.183981 4.216743 5.174970 2.871558 4.099327 2.778099 6.474023 5.176166 6.564143 1.105994 2.411626 4.496049 7.059808 6.699453 7.282826 1.812346 0.000000 7.680287 2.050400 8.569977 6.716413 6.086054 5.339019 5.735532 3.954258 4.420266 3.322417 7.498220 6.486696 6.966885 1.098823 3.712634 4.442279 7.639858 6.854419 7.640046 1.804765 1.804765 0.000000 1.0197878 0.5484376 0.3582685 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 26424 LenC2= 4671 LenP2D= 16257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.77D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -685.628916772203 -685.707533576488 -0.078616804285 -685.796871194404 -0.089337617916 -685.278725213377 0.518145981027 -685.872775657457 -0.594050444080 -685.906167783802 -0.033392126345 -685.914533368294 -0.008365584492 -685.914939043435 -0.000405675141 -685.914958874213 -0.000019830777 -685.914964203698 -0.000005329485 -685.915024962693 -0.000060758995 -685.915024784360 0.000000178334 -685.915025097635 -0.000000313275 -685.915025117134 -0.000000019499 -685.915025127423 -0.000000010288 -685.915025127817 -0.000000000394 -685.915025127831 -0.000000000015 -685.915025127842 -0.000000000011 -685.915025128 18 6.836267280285e+02 -3.308742168611e+03 1.086649145189e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.75442082e+00 8.48738898e-01 3.66065719e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.011698006 -0.005336117 0.000050163 0.010761275 0.004430326 -0.000000702 -0.055575848 0.056481632 0.000004037 0.012166274 -0.076680303 0.000015175 0.001459881 -0.010069625 0.000028657 -0.026797585 -0.001366351 0.000027195 0.006639352 0.005823912 0.000004044 0.019093237 0.001262946 0.000000758 -0.012113339 0.004604775 -0.000002802 -0.002350129 -0.003499526 -0.000003459 0.046763204 -0.041445796 -0.000060452 0.003573320 0.064419076 -0.000062864 -0.010919674 0.016846391 -0.000003048 0.010477641 0.009911171 -0.000001429 0.001145694 -0.004182866 0.000001147 0.001804966 0.000717841 -0.000000639 -0.000952582 -0.000531485 0.000490349 0.004296736 0.000239575 -0.000000218 -0.000951549 -0.000533681 -0.000487769 0.000119242 -0.006701904 -0.004580813 0.000120041 -0.006701003 0.004582145 0.002937847 -0.007688989 0.000000527 0.076680303 0.018660681 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -685.927848075636 -685.927960833548 -0.000112757912 -685.927959362540 0.000001471008 -685.927961778735 -0.000002416195 -685.927962420928 -0.000000642192 -685.927962514968 -0.000000094041 -685.927962515950 -0.000000000981 -685.927962516160 -0.000000000210 -685.927962516187 -0.000000000027 -685.927962516191 -0.000000000004 -685.927962516 10 6.828281008807e+02 -3.287869687446e+03 1.076703732897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -18.830095 -18.823662 -18.791310 -18.791209 -10.053585 -10.052207 -10.009983 -9.977759 -9.964313 -9.961266 -9.951363 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0.836027 0.867677 0.877501 0.897314 0.913953 0.927331 0.978313 0.994186 1.026124 1.027107 1.050429 1.058462 1.070799 1.112355 1.119864 1.136333 1.181118 1.193354 1.259954 1.267079 1.401543 1.615894 1.704044 1.731241 1.750485 22.223134 22.458935 22.481910 22.485649 22.523651 22.579403 22.613805 22.660994 22.690235 22.775402 41.482435 41.521590 41.523818 41.537519 29.116169 29.115193 29.116424 29.116619 15.955662 15.955593 15.956863 15.958111 15.955473 15.951062 15.950783 15.953240 15.953619 15.955493 2.446538 2.545759 2.701292 2.804617 1.603745 1.652624 1.734761 1.643351 1.528567 1.921152 1.690693 1.845545 1.413099 1.781869 1.480160 1.622899 1.218525 1.315679 1.822483 1.572693 1.560642 2.096889 1.070406 1.959337 1.635975 1.250961 1.515974 1.556699 2.133863 2.182694 1.616039 2.470765 2.344629 1.273282 2.572874 1.816666 1.972808 1.762755 1.895939 2.262845 1.986353 2.649495 1.234721 1.478576 1.952996 1.520996 2.147351 1.187701 1.664938 1.457235 1.184596 1.644242 0.933678 1.571821 2.277659 1.890003 1.407474 1.125074 1.249160 1.507178 1.581497 1.586549 1.367004 1.319913 2.010914 1.838229 1.270432 2.242078 1.400014 1.362741 2.298364 2.031654 1.830727 2.310598 1.434739 2.290216 1.444475 2.424178 2.011002 2.138744 1.429136 1.516612 2.071736 2.029901 2.398582 2.573829 2.752400 1.557793 2.981758 2.946368 2.194150 2.849040 2.057294 2.718921 2.852943 2.562396 2.743137 2.560991 2.471561 2.622961 2.406346 2.657612 2.762046 2.528628 2.708506 2.918615 2.633640 2.724229 2.614742 2.857125 2.948908 2.760740 2.499378 2.863122 2.523193 2.739169 3.096251 3.059891 3.026965 3.084379 2.840135 2.755315 2.645678 2.960628 5.092924 5.397330 5.206261 5.384870 57.411429 57.401064 57.402109 57.395463 57.401749 57.410084 57.390737 57.399181 57.397361 57.390362 105.849097 105.841014 105.840314 105.840920 6.828281008807D+02 PT728.400S 2018-03-26T20:34:12.000+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 O O O O C C C C C C C C C C H H H H H H H H -0.231294 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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 -18.83010 -18.82366 -18.79131 -18.79121 -10.05358 -10.05221 -10.00998 -9.97776 -9.96431 -9.96127 -9.95136 -9.95038 -9.94119 -9.91261 -1.03571 -1.00755 -0.99550 -0.95403 -0.82845 -0.74665 -0.74038 -0.68214 -0.65472 -0.63289 -0.58844 -0.56788 -0.52575 -0.50001 -0.48343 -0.46639 -0.44666 -0.43887 -0.42219 -0.41545 -0.40316 -0.39813 -0.39504 -0.38687 -0.37534 -0.36142 -0.35791 -0.35645 -0.34202 -0.31735 -0.31134 -0.28516 -0.26415 -0.26234 -0.24382 -0.23526 -0.13406 -0.08934 -0.02495 -0.00865 0.01370 0.05458 0.06476 0.07662 0.08669 0.08861 0.10491 0.11917 0.13371 0.14211 0.14407 0.14662 0.16086 0.16633 0.17766 0.19568 0.20038 0.20428 0.22240 0.22738 0.24231 0.24272 0.24760 0.25496 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13254 0.85908 0.96614 0.90138 1.13260 1.02040 1.22482 0.32040 0.20324 0.47380 1.13233 0.85935 0.94709 0.89980 1.00741 1.12608 1.29556 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0.20523 0.50987 0.22120 0.50406 0.24216 0.51112 0.26064 0.50406 0.24216 0.51095 0.25599 0.51095 0.25598 0.51171 0.23319 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 O O O O C C C C C C C C C C H H H H H H H H -0.234407 -0.250181 -0.171606 -0.171619 -0.037674 0.213477 0.442135 -0.530963 -0.566421 0.365408 0.138043 0.117561 -0.790733 -0.534696 0.285721 0.268925 0.253780 0.228236 0.253787 0.233062 0.233063 0.255103 0.00000 2.72555854e+00 8.67832093e-01 -2.38923397e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.9277 2.2058 -0.0006 7.2704 -84.9794 -83.7132 -79.6377 -10.9524 0.0009 0.0018 -2.2026 -0.9365 3.1391 -10.9524 0.0009 0.0018 108.5858 54.7723 0.0138 26.0422 -31.1847 0.0023 -8.7067 -4.6531 -0.0054 -0.0035 -2232.2668 -1396.3124 -90.8203 -72.9201 0.0418 -29.6782 0.0714 0.0434 0.0598 -614.2338 -389.8325 -231.1424 0.0273 0.0191 0.9067 0 -685.9279625 8.958E-9 1.392E-4 -1.6375971,-0.6962323,2.3338295,-8.1428588,0.0006604,0.0013673 C01 [X(C10H8O4)] 2.7255585 0.8678321 -0.0002389 @ -0.000181799 0.000397040 -0.000006721 0.000053745 0.000033992 0.000000675 0.000149677 -0.000071185 0.000012790 -0.000104995 0.000399752 -0.000020203 0.000107868 -0.000034513 0.000008321 -0.000059858 0.000207738 -0.000015650 0.000079822 0.000006210 0.000005697 -0.000019117 -0.000016344 -0.000004266 -0.000013231 0.000060562 -0.000000781 0.000031788 0.000098472 0.000000087 -0.000378644 -0.000265527 -0.000034033 0.000246299 -0.000695730 0.000054976 0.000060674 -0.000153693 -0.000000092 0.000025768 -0.000043645 0.000000344 -0.000004262 -0.000011946 -0.000000374 0.000033025 -0.000007906 -0.000000621 -0.000025102 0.000033106 0.000020116 0.000002600 0.000053506 0.000000048 -0.000025032 0.000032835 -0.000020216 0.000010961 -0.000008425 -0.000037024 0.000010949 -0.000008495 0.000036919 -0.000001135 -0.000005807 0.000000008 184.10459999999995 AuxInfo=1/0/N:13,14,9,8,7,10,6,5,12,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:22OOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s5;s5;s6;s7;s2s8s9;s1s3s5;s1s4s6;s7;s2;s8;s9;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000283902 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H8O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:13,14,9,8,7,10,6,5,12,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:22OOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s5;s5;s6;s7;s2s8s9;s1s3s5;s1s4s6;s7;s2;s8;s9;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2513.inp" -scrdir="/scratch/" chk=000283902-Freq.chk nprocshared=4 mem=3GB #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 000283902 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000703 0.000136 0.002247 0.000646 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.370051e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 842.4098663968 156 368 156 50 50 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 22 22 22 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 0 184.10459999999995 AuxInfo=1/0/N:13,14,9,8,7,10,6,5,12,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:22OOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s5;s5;s6;s7;s2s8s9;s1s3s5;s1s4s6;s7;s2;s8;s9;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.056515 0.000000 2.359633 6.638999 0.000000 2.352034 5.617709 4.651737 0.000000 2.370725 4.183211 2.485656 3.572556 0.000000 2.360298 3.707959 3.565800 2.482135 1.412245 0.000000 3.767069 3.695162 3.228154 4.881198 1.421282 2.470493 0.000000 3.726040 2.485463 4.871849 3.166190 2.471839 1.400180 2.915052 0.000000 4.713139 2.370830 4.596637 5.234503 2.402967 2.776583 1.411565 2.480086 0.000000 4.708807 1.390273 5.267011 4.555276 2.798260 2.395627 2.484998 1.422223 1.425549 0.000000 1.474532 5.642784 1.237053 3.550162 1.477307 2.349190 2.625908 3.693745 3.833940 4.253067 0.000000 1.444328 5.068773 3.535420 1.237935 2.362070 1.491339 3.718455 2.600647 4.249330 3.832966 2.369147 0.000000 4.589081 4.921664 3.196958 6.139668 2.568918 3.867114 1.512628 4.427679 2.555006 3.875978 3.178062 4.919201 0.000000 6.605862 1.471023 7.604235 5.624721 5.120648 4.280415 4.935087 2.884769 3.727981 2.454232 6.494724 5.392132 6.274015 0.000000 4.233507 2.813253 5.735770 3.005866 3.455753 2.170111 4.007376 1.092672 3.487720 2.218786 4.514542 2.885658 5.519977 2.619030 0.000000 5.761661 2.526115 5.392986 6.319735 3.411110 3.870022 2.179778 3.448112 1.094525 2.159686 4.776449 5.343747 2.781626 3.995680 4.368284 0.000000 4.581119 5.609191 2.940827 6.317005 2.886263 4.222071 2.169380 4.932907 3.289104 4.522854 3.157175 5.095679 1.104865 6.919080 6.002561 3.557645 0.000000 5.637531 4.873100 4.289137 7.029086 3.478839 4.641837 2.171368 4.935675 2.661992 4.086094 4.257320 5.837475 1.101973 6.313142 6.013822 2.428823 1.793370 0.000000 4.580898 5.609369 2.940451 6.316902 2.886153 4.222002 2.169387 4.932944 3.289241 4.522977 3.156968 5.095492 1.104863 6.919237 6.002591 3.557855 1.763873 1.793377 0.000000 6.445457 2.133850 7.618665 5.286669 5.183971 4.216720 5.174956 2.871547 4.099314 2.778095 6.474036 5.176102 6.564138 1.105994 2.411598 4.496039 7.282717 6.699402 7.059967 0.000000 6.445466 2.133850 7.618687 5.286655 5.183981 4.216743 5.174971 2.871558 4.099327 2.778099 6.474023 5.176166 6.564143 1.105994 2.411626 4.496050 7.059808 6.699453 7.282826 1.812346 0.000000 7.680287 2.050400 8.569977 6.716413 6.086054 5.339019 5.735532 3.954257 4.420266 3.322417 7.498219 6.486696 6.966885 1.098823 3.712634 4.442279 7.639857 6.854418 7.640046 1.804765 1.804764 0.000000 C10H8O4 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 0 184.10459999999995 AuxInfo=1/0/N:13,14,9,8,7,10,6,5,12,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:22OOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s5;s5;s6;s7;s2s8s9;s1s3s5;s1s4s6;s7;s2;s8;s9;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.0197878 0.5484376 0.3582685 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 26424 LenC2= 4671 LenP2D= 16257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.77D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -685.641836670321 -685.704416354935 -0.062579684614 -685.785759662502 -0.081343307567 -685.235872933493 0.549886729009 -685.890424480663 -0.654551547170 -685.910539044637 -0.020114563974 -685.927470530679 -0.016931486042 -685.927929944417 -0.000459413738 -685.927961980002 -0.000032035586 -685.927977588623 -0.000015608621 -685.927955958160 0.000021630463 -685.927954882567 0.000001075593 -685.927956288618 -0.000001406051 -685.927956258014 0.000000030604 -685.927956301266 -0.000000043252 -685.927956302532 -0.000000001265 -685.927956302598 -0.000000000066 -685.927956302633 -0.000000000036 -685.927956302647 -0.000000000013 -685.927956303 19 6.828281024710e+02 -3.287869653132e+03 1.076703727961e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 402653184 MDV= 327571074 LenX= 327571074 LenY= 327546297 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929937. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.68D-15 1.45D-09 XBig12= 5.52D+02 1.48D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.68D-15 1.45D-09 XBig12= 2.16D+02 3.22D+00. 66 vectors produced by pass 2 Test12= 7.68D-15 1.45D-09 XBig12= 1.05D+00 1.26D-01. 66 vectors produced by pass 3 Test12= 7.68D-15 1.45D-09 XBig12= 8.32D-04 3.43D-03. 53 vectors produced by pass 4 Test12= 7.68D-15 1.45D-09 XBig12= 2.28D-07 4.44D-05. 15 vectors produced by pass 5 Test12= 7.68D-15 1.45D-09 XBig12= 2.28D-11 4.19D-07. 2 vectors produced by pass 6 Test12= 7.68D-15 1.45D-09 XBig12= 6.42D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 334 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.338 10.610 144.406 -0.003 0.009 56.578 381.857 40.564 323.180 -0.004 0.029 86.503 (Enter /mnt/data/applications/G09/g09/l716.exe) PT838.200S 2018-03-26T20:37:50.000+02:00 -18.83010 -18.82367 -18.79131 -18.79121 -10.05358 -10.05221 -10.00998 -9.97776 -9.96431 -9.96126 -9.95136 -9.95038 -9.94119 -9.91260 -1.03571 -1.00755 -0.99549 -0.95403 -0.82845 -0.74665 -0.74037 -0.68214 -0.65471 -0.63289 -0.58844 -0.56788 -0.52575 -0.50001 -0.48343 -0.46639 -0.44666 -0.43887 -0.42219 -0.41545 -0.40316 -0.39813 -0.39503 -0.38687 -0.37534 -0.36142 -0.35791 -0.35645 -0.34202 -0.31735 -0.31134 -0.28516 -0.26415 -0.26234 -0.24382 -0.23526 -0.13407 -0.08934 -0.02495 -0.00865 0.01370 0.05458 0.06476 0.07662 0.08669 0.08861 0.10491 0.11917 0.13371 0.14211 0.14407 0.14663 0.16086 0.16633 0.17766 0.19569 0.20039 0.20428 0.22240 0.22739 0.24231 0.24272 0.24761 0.25497 0.25979 0.28362 0.28493 0.29310 0.30216 0.30720 0.31091 0.32533 0.33555 0.36392 0.36551 0.37596 0.38507 0.38930 0.40830 0.42601 0.43603 0.44407 0.44528 0.44803 0.46666 0.48668 0.51837 0.53039 0.55758 0.58755 0.60325 0.62919 0.65364 0.66655 0.68779 0.71125 0.74513 0.75518 0.76801 0.78269 0.80236 0.80511 0.81505 0.83601 0.86768 0.87750 0.89731 0.91394 0.92732 0.97831 0.99418 1.02612 1.02711 1.05043 1.05846 1.07080 1.11236 1.11984 1.13633 1.18110 1.19335 1.25995 1.26708 1.40154 1.61590 1.70407 1.73126 1.75048 22.22313 22.45894 22.48191 22.48565 22.52365 22.57940 22.61380 22.66099 22.69024 22.77540 41.48243 41.52159 41.52382 41.53752 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 O O O O C C C C C C C C C C H H H H H H H H -0.234412 -0.250171 -0.171605 -0.171612 -0.037621 0.213523 0.442088 -0.530937 -0.566355 0.365278 0.138041 0.117518 -0.790668 -0.534746 0.285731 0.268913 0.253766 0.228228 0.253773 0.233079 0.233081 0.255108 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 O O O O C C C C C C C C C C -0.234412 -0.250171 -0.171605 -0.171612 -0.037621 0.213523 0.442088 -0.245206 -0.297442 0.365278 0.138041 0.117518 -0.054900 0.186522 0.00000 -2.68479321e+00 9.86752994e-01 2.39036941e-04 1.74337884e+02 1.06099251e+01 1.44406008e+02 -3.04753464e-03 8.73864824e-03 5.65780318e+01 -7.1483 -5.3617 -0.0008 0.0001 0.0005 6.9407 58.2059 71.4403 109.2768 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 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 58.1735 71.4337 109.2695 142.9605 162.5980 167.9134 219.6400 222.7826 233.1067 295.3760 308.3567 320.7690 441.0189 446.0839 479.5337 526.4590 566.8458 575.7100 595.5783 666.5766 670.7023 707.9643 710.1792 753.7085 768.4515 879.2406 899.5589 901.6288 925.5882 990.1443 1020.3894 1045.9597 1082.2923 1113.9359 1132.2478 1161.2644 1207.1328 1235.9582 1311.2987 1396.5676 1404.3302 1427.4686 1439.7725 1458.8425 1470.2151 1471.1910 1479.7268 1487.5268 1583.2178 1633.8993 1685.2684 1739.4732 2976.2278 2993.6331 3071.1188 3072.7392 3105.1069 3140.3455 3162.6079 3177.6804 1.1227 3.9553 3.4484 5.1247 5.0288 9.5189 1.6237 3.4937 2.0941 4.0265 3.8987 10.7790 5.9101 6.6230 5.3472 6.5275 4.5275 4.6092 13.6052 3.2333 6.8820 8.4283 7.2804 6.3034 11.7832 1.5444 1.4419 7.6468 6.4026 2.5595 2.3584 1.5658 3.8156 1.2576 2.3088 1.6000 3.2352 1.3670 6.6134 5.2468 1.3340 2.2293 1.2871 1.0434 1.0622 1.0485 1.4692 3.0902 7.6912 8.2452 12.8124 12.7948 1.0325 1.0373 1.1048 1.0963 1.1007 1.1007 1.0919 1.0926 0.0022 0.0119 0.0243 0.0617 0.0783 0.1581 0.0462 0.1022 0.0670 0.2070 0.2184 0.6535 0.6773 0.7765 0.7245 1.0659 0.8571 0.9001 2.8434 0.8464 1.8240 2.4889 2.1634 2.1097 4.0996 0.7034 0.6875 3.6626 3.2318 1.4784 1.4468 1.0093 2.6333 0.9194 1.7439 1.2713 2.7775 1.2303 6.7001 6.0294 1.5501 2.6764 1.5720 1.3084 1.3527 1.3371 1.8954 4.0287 11.3586 12.9688 21.4397 22.8097 5.3884 5.4769 6.1393 6.0989 6.2529 6.3954 6.4347 6.5005 1.3923 0.3419 3.7093 8.0038 4.5557 0.1234 0.0300 5.0185 0.1260 1.7830 0.4730 1.7830 10.8812 1.1753 2.7589 16.5209 0.1442 18.5262 6.2729 16.8921 3.0506 15.5533 16.0132 1.1087 159.0761 23.2927 17.6076 28.4399 28.0390 5.4044 57.6619 11.3929 43.6530 0.0729 106.6704 31.5236 62.5977 12.5958 328.2759 4.3508 17.4576 14.1815 5.2584 15.8490 48.3855 16.3154 34.8477 48.3395 89.1206 159.0244 482.0749 224.5069 49.2421 7.6238 34.5288 7.7424 18.3299 17.0728 2.0273 2.4610 8 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