Gaussian 09 GINC-KIMIK2026 CBGUSER 000221638 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 164.11649999999997 0 1 AuxInfo=1/0/N:7,5,12,10,11,8,9,4,13,6,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.1/rA:27OO1CCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s6;s8;s9;s10s11;s1s2;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24433.inp" -scrdir="/scratch/" chk=000221638.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000221638 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 3 13 13 4 5 14 6 15 16 7 17 18 8 9 19 20 21 10 22 11 23 12 24 12 25 26 27 1.4804 1.3636 1.2078 1.5315 1.5315 1.114 1.5037 1.1151 1.1089 1.5239 1.1133 1.1083 1.4043 1.402 1.0954 1.0961 1.0984 1.3958 1.0901 1.3985 1.0876 1.3996 1.0888 1.3977 1.0888 1.0877 1.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 A43 A44 A45 A46 3 1 1 1 4 4 5 3 3 3 6 6 15 3 3 3 7 7 17 4 4 8 5 5 5 19 19 20 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 4 5 14 5 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 9 9 19 20 21 20 21 21 10 22 22 11 23 23 12 24 24 12 25 25 11 26 26 2 27 27 119.0896 102.7484 108.7183 106.6905 114.7497 112.4288 110.8211 112.2573 108.9188 109.7152 109.5209 111.1419 105.0127 113.66 108.3202 109.1811 109.6225 110.3188 105.3905 119.8229 120.5239 119.6519 112.0767 111.1804 110.971 107.4776 107.3054 107.6124 120.1215 119.405 120.4731 119.9799 120.3136 119.7065 120.1635 119.9162 119.9203 120.2792 119.7602 119.9606 119.8039 120.0621 120.134 123.1324 107.3757 129.4916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 13 13 13 3 3 27 1 1 1 5 5 5 14 14 14 1 1 1 4 4 4 14 14 14 3 3 15 15 16 16 3 3 3 17 17 17 18 18 18 4 4 9 9 4 4 8 8 6 6 22 22 6 6 23 23 8 8 24 24 9 9 25 25 1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 4 5 14 2 27 1 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 9 8 9 8 9 19 20 21 19 20 21 19 20 21 10 22 10 22 11 23 11 23 12 24 12 24 12 25 12 25 11 26 11 26 10 26 10 26 -162.7172 75.2862 -44.2783 0.0179 179.8286 179.7658 89.469 -31.9935 -146.4309 -152.7168 85.8207 -28.6167 -24.858 -146.3206 99.2421 58.8534 -63.239 -177.518 -55.5251 -177.6176 68.1035 175.808 53.7155 -60.5634 -65.0055 115.3953 56.1117 -123.4876 171.6911 -7.9081 70.1133 -169.5732 -49.8354 -168.5183 -48.2048 71.533 -52.8938 67.4197 -172.8426 -179.5341 0.7054 0.0687 -179.6919 179.47 -0.5499 -0.1299 179.8502 0.0406 -179.9589 179.7985 -0.201 0.0825 -179.9684 -179.8977 0.0514 -0.0885 179.9546 179.911 -0.0458 0.0269 179.9837 -179.9221 0.0348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 162 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28756 LenC2= 5311 LenP2D= 18157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 9.84D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00286 0.00359 0.00409 0.00526 0.01599 0.02065 0.02072 0.02094 0.02106 0.02113 0.02114 0.02127 0.02152 0.02221 0.03403 0.03670 0.03883 0.04212 0.04808 0.05025 0.05497 0.05621 0.05650 0.07837 0.08756 0.09375 0.12534 0.12771 0.15460 0.15859 0.15944 0.16000 0.16001 0.16003 0.16007 0.16023 0.16141 0.16624 0.18768 0.21565 0.21582 0.22007 0.22039 0.23002 0.23276 0.24337 0.26547 0.28495 0.29894 0.29919 0.31670 0.32070 0.32190 0.32268 0.32738 0.32783 0.33871 0.34127 0.34238 0.34448 0.34732 0.34956 0.34987 0.35087 0.35113 0.37556 0.41664 0.41964 0.45281 0.45733 0.45908 0.47125 0.49726 0.95070 RFO step: Lambda=-4.85111930D-09. 1 2 0.00049770 0.00000010 0.00000006 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.85765 2.61601 2.35777 2.91733 2.91542 2.09104 2.87631 2.08788 2.09268 2.91734 2.09041 2.09541 2.68038 2.68145 2.08810 2.08749 2.08695 2.67101 2.07133 2.67053 2.07441 2.67250 2.07127 2.67228 2.07108 2.07081 2.09210 2.04505 1.84128 1.90421 1.86443 2.00585 1.93205 1.90965 1.97766 1.89321 1.86726 1.92855 1.92173 1.87144 2.00526 1.88461 1.87241 1.92104 1.91791 1.85615 2.11140 2.10311 2.06849 1.95281 1.92655 1.93492 1.87676 1.88489 1.88547 2.10785 2.08064 2.09468 2.11039 2.08552 2.08726 2.09794 2.09141 2.09384 2.09542 2.09306 2.09470 2.08628 2.09855 2.09836 2.20336 1.89005 2.18978 -2.60438 1.51496 -0.54766 -0.02112 3.11851 3.13931 1.22142 -0.92691 -2.94056 -2.96347 1.17139 -0.84226 -0.78927 -2.93760 1.33194 1.07618 -1.07494 -3.06919 -0.98707 -3.13819 1.15075 3.11020 0.95908 -1.03517 -1.58154 1.53889 0.54719 -2.61557 2.61128 -0.55148 1.13583 -3.05807 -0.96948 -3.01581 -0.92652 1.16206 -0.97729 1.11199 -3.08261 3.12002 -0.01621 -0.00081 -3.13705 -3.11943 0.02896 0.00151 -3.13329 -0.00017 3.13979 3.13602 -0.00720 -0.00121 -3.13820 3.13358 -0.00341 0.00049 3.13924 -3.13948 -0.00073 0.00020 -3.13856 3.13718 -0.00157 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00001 0.00001 0.00006 -0.00001 0.00000 -0.00007 0.00004 -0.00001 0.00003 0.00002 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00028 -0.00029 -0.00030 -0.00030 -0.00030 -0.00032 -0.00026 -0.00027 -0.00028 0.00004 0.00004 0.00008 0.00006 0.00007 0.00011 0.00004 0.00004 0.00008 -0.00041 -0.00049 -0.00040 -0.00048 -0.00037 -0.00045 -0.00001 -0.00002 -0.00001 -0.00003 -0.00004 -0.00003 -0.00005 -0.00006 -0.00004 -0.00003 0.00001 0.00005 0.00008 0.00006 0.00007 -0.00002 -0.00001 -0.00004 -0.00004 -0.00008 -0.00008 -0.00002 0.00000 -0.00004 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00003 0.00005 0.00001 0.00003 0.00005 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00005 0.00003 -0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00001 0.00003 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00011 0.00007 0.00006 0.00009 0.00009 0.00001 0.00005 0.00005 0.00008 0.00007 0.00007 0.00009 0.00012 0.00013 0.00015 0.00014 0.00008 0.00010 0.00012 0.00007 0.00008 0.00009 0.00004 0.00005 -0.00015 -0.00016 -0.00014 -0.00015 -0.00016 -0.00017 -0.00007 -0.00005 -0.00005 -0.00001 0.00000 0.00000 -0.00005 -0.00004 -0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 0.00001 -0.00001 0.00004 0.00004 -0.00001 0.00004 0.00000 0.00008 -0.00009 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00005 0.00001 0.00001 0.00000 -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 0.00002 0.00003 -0.00005 -0.00001 -0.00004 0.00009 -0.00003 0.00003 -0.00006 0.00004 -0.00001 0.00001 0.00004 -0.00002 0.00003 -0.00001 0.00001 0.00003 -0.00002 -0.00005 -0.00003 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00012 0.00005 0.00004 0.00007 0.00007 0.00000 -0.00023 -0.00024 -0.00023 -0.00023 -0.00023 -0.00022 -0.00014 -0.00014 -0.00014 0.00017 0.00012 0.00018 0.00019 0.00014 0.00019 0.00013 0.00008 0.00013 -0.00056 -0.00065 -0.00054 -0.00063 -0.00053 -0.00061 -0.00008 -0.00007 -0.00006 -0.00004 -0.00004 -0.00003 -0.00010 -0.00009 -0.00008 -0.00003 -0.00001 0.00006 0.00008 0.00006 0.00008 -0.00002 0.00000 -0.00003 -0.00006 -0.00005 -0.00007 -0.00004 -0.00003 -0.00006 -0.00005 -0.00004 -0.00001 -0.00001 0.00002 0.00007 0.00004 0.00006 0.00003 2.85773 2.61592 2.35775 2.91732 2.91540 2.09104 2.87631 2.08786 2.09270 2.91729 2.09043 2.09542 2.68038 2.68144 2.08811 2.08749 2.08695 2.67102 2.07133 2.67053 2.07441 2.67250 2.07126 2.67228 2.07108 2.07081 2.09212 2.04508 1.84124 1.90420 1.86438 2.00594 1.93202 1.90968 1.97760 1.89325 1.86725 1.92856 1.92177 1.87142 2.00529 1.88460 1.87242 1.92107 1.91789 1.85610 2.11137 2.10312 2.06851 1.95283 1.92656 1.93493 1.87675 1.88486 1.88547 2.10785 2.08063 2.09470 2.11037 2.08552 2.08727 2.09792 2.09142 2.09384 2.09543 2.09307 2.09468 2.08629 2.09854 2.09835 2.20338 1.89006 2.18974 -2.60426 1.51501 -0.54762 -0.02105 3.11858 3.13931 1.22119 -0.92715 -2.94078 -2.96369 1.17115 -0.84248 -0.78941 -2.93775 1.33180 1.07635 -1.07482 -3.06901 -0.98688 -3.13805 1.15094 3.11033 0.95916 -1.03503 -1.58210 1.53824 0.54665 -2.61620 2.61075 -0.55210 1.13576 -3.05814 -0.96954 -3.01585 -0.92656 1.16203 -0.97739 1.11190 -3.08269 3.11999 -0.01622 -0.00076 -3.13697 -3.11937 0.02904 0.00148 -3.13329 -0.00020 3.13974 3.13597 -0.00727 -0.00125 -3.13822 3.13351 -0.00346 0.00045 3.13923 -3.13949 -0.00071 0.00027 -3.13851 3.13723 -0.00154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000004 0.001938 0.000498 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.689445e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 3 13 13 4 5 14 6 15 16 7 17 18 8 9 19 20 21 10 22 11 23 12 24 12 25 26 27 1.5122 1.3843 1.2477 1.5438 1.5428 1.1065 1.5221 1.1049 1.1074 1.5438 1.1062 1.1088 1.4184 1.419 1.105 1.1047 1.1044 1.4134 1.0961 1.4132 1.0977 1.4142 1.0961 1.4141 1.096 1.0958 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 3 1 1 1 4 4 5 3 3 3 6 6 15 3 3 3 7 7 17 4 4 8 5 5 5 19 19 20 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 4 5 14 5 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 9 9 19 20 21 20 21 21 10 22 22 11 23 23 12 24 24 12 25 25 11 26 26 2 27 27 117.1727 105.4978 109.1033 106.8239 114.9269 110.6984 109.4148 113.3118 108.4727 106.9864 110.4976 110.1069 107.2256 114.893 107.9804 107.2813 110.0676 109.8884 106.3494 120.974 120.4995 118.5156 111.8878 110.3832 110.8629 107.5302 107.9961 108.0295 120.771 119.2118 120.0165 120.9165 119.4913 119.5912 120.2029 119.829 119.968 120.0589 119.9232 120.0173 119.535 120.2379 120.227 126.243 108.2921 125.4649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 13 13 13 3 3 27 1 1 1 5 5 5 14 14 14 1 1 1 4 4 4 14 14 14 3 3 15 15 16 16 3 3 3 17 17 17 18 18 18 4 4 9 9 4 4 8 8 6 6 22 22 6 6 23 23 8 8 24 24 9 9 25 1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 3 3 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 4 5 14 2 27 1 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 9 8 9 8 9 19 20 21 19 20 21 19 20 21 10 22 10 22 11 23 11 23 12 24 12 24 12 25 12 25 11 26 11 26 10 26 10 -149.2201 86.8009 -31.3785 -1.21 178.6776 179.869 69.9823 -53.1082 -168.4814 -169.794 67.1155 -48.2577 -45.2218 -168.3123 76.3145 61.6605 -61.5896 -175.8514 -56.5549 -179.805 65.9333 178.2012 54.9512 -59.3106 -90.6154 88.1717 31.3516 -149.8612 149.6151 -31.5978 65.0785 -175.2144 -55.5474 -172.793 -53.0859 66.5811 -55.9946 63.7126 -176.6204 178.764 -0.9288 -0.0467 -179.7395 -178.7302 1.6593 0.0863 -179.5241 -0.0099 179.897 179.6805 -0.4126 -0.0694 -179.8055 179.5407 -0.1954 0.028 179.8651 -179.8787 -0.0416 0.0112 -179.826 179.747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:7,5,12,10,11,8,9,4,13,6,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.1/rA:27OO1CCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s6;s8;s9;s10s11;s1s2;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262450 0.000000 1.480358 2.757975 0.000000 2.353234 4.179449 1.531546 0.000000 2.447839 3.137003 1.531456 2.579709 0.000000 3.142938 4.729798 2.520144 1.503650 3.851097 0.000000 2.957011 4.097303 2.557483 3.071921 1.523889 4.554897 0.000000 3.154653 4.611806 3.126420 2.516629 4.633626 1.404332 5.332314 0.000000 4.461736 5.841935 3.571092 2.523504 4.684675 1.402021 5.452832 2.426100 0.000000 4.470374 5.644267 4.418548 3.800873 5.925038 2.426492 6.704818 1.395823 2.798449 0.000000 5.470699 6.686235 4.744308 3.806420 5.966831 2.425081 6.802669 2.795629 1.398505 2.420082 0.000000 5.478025 6.604385 5.091812 4.307417 6.497591 2.803817 7.343527 2.422884 2.424946 1.399581 1.397656 0.000000 1.363628 1.207803 2.452303 3.634211 3.096435 4.240649 3.735812 4.007047 5.515314 5.147770 6.390876 6.239559 0.000000 2.092788 2.530755 1.114015 2.211015 2.190715 2.603408 3.518227 3.066718 3.465055 4.148172 4.451440 4.737656 2.608747 0.000000 2.354001 4.520806 2.167125 1.115069 3.042279 2.150551 3.024283 2.791035 3.265471 4.113094 4.448723 4.790469 3.715819 3.058513 0.000000 3.266383 4.930267 2.172806 1.108883 2.638389 2.166415 2.987330 3.437755 2.625958 4.589100 4.019820 4.823091 4.513924 2.815549 1.764534 0.000000 2.702073 2.529974 2.157902 3.514563 1.113273 4.640689 2.168194 5.229054 5.516631 6.474899 6.710702 7.128814 2.824934 2.466791 3.959634 3.709056 0.000000 3.407977 3.933950 2.165441 2.894771 1.108340 4.038403 2.173393 5.042855 4.553867 6.233614 5.848056 6.579433 4.070442 2.521907 3.577964 2.580285 1.767124 0.000000 3.483605 4.972871 2.921105 2.869512 2.185644 4.357450 1.095435 5.295454 5.107148 6.636173 6.488969 7.149807 4.508165 3.932785 2.717282 2.499933 3.090317 2.494452 0.000000 3.885865 4.625245 3.500846 4.126083 2.175012 5.600505 1.096100 6.401779 6.424571 7.767080 7.787852 8.379773 4.433168 4.339995 4.109375 3.921523 2.444800 2.573152 1.767098 0.000000 2.561590 3.882991 2.751840 3.272048 2.174122 4.692529 1.098389 5.215659 5.786521 6.610933 7.070620 7.426334 3.270794 3.772904 2.921451 3.490137 2.591952 3.089694 1.766993 1.771007 0.000000 2.521227 4.038430 2.998349 2.710692 4.484828 2.159528 5.062189 1.090058 3.410847 2.163281 3.885659 3.413652 3.253147 3.086838 2.703981 3.782452 4.958952 5.114155 5.168265 6.119173 4.741078 0.000000 4.916126 6.269074 3.794460 2.737987 4.595937 2.165146 5.303689 3.415067 1.087613 3.886038 2.155513 3.407469 6.019864 3.774672 3.537533 2.378444 5.501277 4.239744 4.838486 6.180070 5.816599 4.312600 0.000000 4.924181 5.933187 5.137081 4.671611 6.667657 3.412772 7.423725 2.156283 3.887200 1.088752 3.406713 2.159706 5.404262 4.843532 4.856725 5.550228 7.115112 7.080828 7.433807 8.483803 7.205374 2.491631 4.974786 0.000000 6.475658 7.619497 5.629575 4.678785 6.732689 3.410432 7.579410 3.884410 2.157053 3.407321 1.088782 2.158430 7.397403 5.300366 5.356499 4.698356 7.492941 6.468083 7.197727 8.516508 7.943105 4.974436 2.477919 4.306611 0.000000 6.484683 7.489653 6.144441 5.395104 7.554959 3.891510 8.428064 3.408088 3.410585 2.160342 2.159374 1.087693 7.161877 5.723440 5.855668 5.890550 8.149535 7.615122 8.235142 9.461882 8.499144 4.312385 4.304630 2.487513 2.487449 0.000000 1.985471 2.080810 3.356024 4.306291 4.007544 4.847604 4.355653 4.386425 6.197281 5.461416 6.997235 6.687753 1.092254 3.615691 4.140526 5.249493 3.766917 5.042831 5.090427 5.031273 3.650125 3.443068 6.785872 5.542755 8.047494 7.562642 0.000000 1.4378781 0.4515574 0.3773086 -9.90285 -9.90144 -9.90091 -9.90007 -9.89987 -9.89978 -9.89646 -9.88319 -1.03260 -0.95193 -0.78568 -0.74420 -0.69828 -0.67695 -0.65530 -0.60580 -0.57468 -0.54692 -0.53052 -0.49823 -0.47890 -0.46293 -0.43197 -0.41868 -0.40771 -0.40426 -0.39563 -0.38143 -0.37398 -0.36893 -0.35654 -0.33814 -0.33357 -0.32462 -0.31626 -0.29870 -0.29653 -0.29542 -0.28961 -0.26110 -0.23632 -0.22699 -0.21775 -0.04863 -0.03543 -0.03146 0.06142 0.08630 0.09272 0.09589 0.10445 0.11935 0.12287 0.13237 0.13435 0.14257 0.14649 0.15038 0.15780 0.16497 0.17654 0.18050 0.18308 0.19589 0.20110 0.21121 0.22693 0.22914 0.24440 0.25756 0.26364 0.27350 0.28195 0.28784 0.29707 0.29957 0.30842 0.32365 0.33048 0.34134 0.35787 0.36056 0.36721 0.37810 0.38417 0.38666 0.39599 0.40940 0.41452 0.41910 0.43049 0.43912 0.44253 0.46991 0.48655 0.49329 0.49785 0.51914 0.52892 0.54575 0.59722 0.61432 0.62051 0.63481 0.64671 0.65108 0.66897 0.69402 0.71466 0.74965 0.76990 0.83088 0.84629 0.86554 0.90024 0.91517 0.93070 0.94627 0.95756 0.99208 1.01305 1.03029 1.03924 1.06834 1.08447 1.08853 1.10490 1.13207 1.14699 1.16448 1.18481 1.19519 1.25942 1.27948 1.32286 1.35887 1.44890 1.49123 1.58985 1.71778 22.32665 22.38847 22.49229 22.55478 22.56207 22.60240 22.64422 22.66285 22.69111 22.70637 22.80041 41.48009 41.50488 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80538 -18.76895 -10.02559 -9.96374 -9.91007 -9.90285 -9.90144 -9.90091 -9.90007 -9.89987 -9.89978 -9.89646 -9.88319 -1.03260 -0.95193 -0.78568 -0.74420 -0.69828 -0.67695 -0.65530 -0.60580 -0.57468 -0.54692 -0.53052 -0.49823 -0.47890 -0.46293 -0.43197 -0.41868 -0.40771 -0.40426 -0.39563 -0.38143 -0.37398 -0.36893 -0.35654 -0.33814 -0.33357 -0.32462 -0.31626 -0.29870 -0.29653 -0.29542 -0.28961 -0.26110 -0.23632 -0.22699 -0.21775 -0.04863 -0.03543 -0.03146 0.06142 0.08630 0.09272 0.09589 0.10445 0.11935 0.12287 0.13237 0.13435 0.14257 0.14649 0.15038 0.15780 0.16497 0.17654 0.18050 0.18308 0.19589 0.20110 0.21121 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-0.51412 -0.39692 -0.49864 0.05497 0.53730 -1.15903 -0.64685 0.26147 0.08817 -0.60504 -0.69208 0.71906 0.65360 0.68781 -2.24099 -0.67061 0.91791 -1.35172 0.01751 0.07316 -0.51088 -0.96295 0.09867 0.11944 0.58707 -1.08405 -0.03887 -0.31172 -0.01611 -0.13186 0.11305 -1.45602 -0.85694 -0.04101 -0.07861 -0.02666 -0.00833 0.00721 0.01574 0.00848 0.01534 0.01503 -0.00823 0.02215 -0.08186 -0.08246 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13237 0.85932 0.95148 0.87165 1.19177 1.06402 1.18445 0.39341 0.21949 0.37696 1.13248 0.85923 0.97595 0.83798 1.06391 1.23342 1.10643 0.36624 0.40889 0.22234 1.17451 0.81399 0.75209 0.55852 0.90462 0.81529 0.81134 0.03943 0.05522 0.05845 1.17420 0.81409 0.72044 0.71612 0.87438 0.90185 0.92393 0.07644 0.18569 0.22071 1.17426 0.81423 0.72336 0.62765 0.87952 0.90210 0.89381 0.13279 0.14755 0.14034 1.17438 0.81391 0.75715 0.37888 0.89303 0.88958 0.81401 -0.11131 -0.15161 0.06225 1.17420 0.81438 0.72487 0.67611 0.91790 0.91403 0.89540 0.20887 0.20445 0.16393 1.17435 0.81401 0.75220 0.53669 0.91800 0.89276 0.82359 0.11222 0.11939 0.23611 1.17437 0.81402 0.75232 0.53745 0.90535 0.90350 0.82068 0.09795 0.23638 0.21926 1.17439 0.81410 0.75564 0.51175 0.90504 0.90501 0.81122 -0.00081 0.17750 0.17967 1.17439 0.81411 0.75635 0.50545 0.91186 0.89227 0.81618 0.09434 0.04906 0.20836 1.17438 0.81415 0.75496 0.52025 0.92032 0.88901 0.81326 0.14797 0.05513 0.16057 1.17456 0.81409 0.81768 0.33235 0.75084 0.81656 0.93858 0.13192 0.11939 0.11147 0.50993 0.22174 0.50440 0.25411 0.51215 0.28019 0.50883 0.24498 0.51158 0.27321 0.51691 0.25941 0.51375 0.26342 0.51160 0.25866 0.51730 0.22533 0.52094 0.24047 0.51981 0.25181 0.51984 0.25195 0.51975 0.24808 0.51414 0.27871 0.5276 -1.5183 -0.8833 1.8341 -76.8287 -75.2214 -78.5883 5.8273 6.1931 -7.9429 0.0507 1.6580 -1.7088 5.8273 6.1931 -7.9429 38.7617 5.2476 10.9214 16.3607 -3.8515 3.5910 0.1531 3.4111 -7.5877 7.1929 -2755.4683 -828.6685 -289.3196 43.8264 5.0283 -13.5690 -6.8809 -86.0631 29.6630 -625.3508 -532.7316 -176.1127 -52.7576 1.7537 -23.9626 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:7,5,12,10,11,8,9,4,13,6,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.1/rA:27OO1CCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s6;s8;s9;s10s11;s1s2;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348479 0.000000 1.512204 2.833024 0.000000 2.432613 4.213106 1.543785 0.000000 2.488768 3.400620 1.542776 2.602121 0.000000 3.030897 4.554053 2.561204 1.522079 3.947180 0.000000 3.053809 4.489479 2.601633 3.137514 1.543788 4.608159 0.000000 3.255577 4.912709 3.423851 2.559442 4.854823 1.418398 5.295093 0.000000 4.127212 5.119969 3.396302 2.553915 4.705034 1.418963 5.611874 2.438644 0.000000 4.443209 5.735486 4.661137 3.860296 6.153780 2.461916 6.692349 1.413439 2.819122 0.000000 5.118057 5.914386 4.641426 3.857614 6.036398 2.463959 6.946554 2.822385 1.413184 2.443654 0.000000 5.253003 6.194273 5.166506 4.372449 6.661523 2.850553 7.414773 2.451331 2.449237 1.414227 1.414112 0.000000 1.384333 1.247677 2.472879 3.662735 3.234246 4.018487 3.997953 4.137388 4.884434 5.068772 5.696307 5.780015 0.000000 2.116550 2.458638 1.106532 2.194366 2.177037 2.724812 3.539390 3.693232 3.132399 4.706129 4.279708 4.953335 2.546723 0.000000 2.582383 4.738964 2.164458 1.104858 2.896139 2.171446 2.856691 2.713742 3.415653 4.104368 4.600570 4.878808 3.955315 3.084663 0.000000 3.380645 4.905343 2.146741 1.107399 2.728364 2.168398 3.286072 3.416678 2.700035 4.595612 4.090897 4.868822 4.543127 2.602843 1.780926 0.000000 2.716359 2.865616 2.158117 3.526858 1.106198 4.712157 2.186071 5.532966 5.403512 6.763585 6.658037 7.258025 2.974120 2.450882 3.863451 3.743860 0.000000 3.432761 4.119396 2.150829 2.869954 1.108845 4.193455 2.185750 5.323982 4.678806 6.569178 6.057376 6.884866 4.155063 2.469777 3.339340 2.557389 1.773070 0.000000 3.537414 5.280765 2.930368 2.889382 2.208188 4.374004 1.104974 5.083633 5.381210 6.487260 6.723973 7.200729 4.699442 3.924911 2.407912 2.857844 3.114208 2.526902 0.000000 4.013351 5.110924 3.544642 4.171604 2.188943 5.663100 1.104652 6.396358 6.587934 7.790746 7.949360 8.481120 4.769379 4.352847 3.923463 4.165960 2.487319 2.553353 1.782285 0.000000 2.705262 4.310358 2.842406 3.426283 2.194824 4.742724 1.104367 5.144086 5.914061 6.527910 7.151926 7.418845 3.591743 3.843365 2.951486 3.878425 2.580527 3.107494 1.787350 1.787467 0.000000 2.969345 4.916908 3.491455 2.758814 4.780428 2.175042 4.947293 1.096101 3.431667 2.179288 3.918478 3.443941 3.927534 4.012344 2.511074 3.742859 5.436659 5.421067 4.756192 6.045554 4.599921 0.000000 4.511326 5.292538 3.453301 2.755154 4.515101 2.179929 5.540238 3.434986 1.097731 3.916822 2.175819 3.440975 5.247372 3.060496 3.739376 2.495418 5.210379 4.239849 5.310827 6.407575 6.032308 4.340344 0.000000 5.005730 6.306438 5.472919 4.735333 6.945294 3.451448 7.361460 2.177242 3.915178 1.096067 3.438202 2.179448 5.538537 5.587458 4.807524 5.546087 7.512211 7.461571 7.170813 8.464417 7.058006 2.506971 5.012878 0.000000 6.044510 6.594714 5.442982 4.730828 6.759361 3.453585 7.768495 3.918338 2.177946 3.438458 1.095969 2.179792 6.534487 4.940398 5.548512 4.790873 7.342662 6.646510 7.547858 8.722238 8.061763 5.014433 2.501971 4.346301 0.000000 6.245208 7.034893 6.226054 5.468267 7.731603 3.946378 8.501635 3.445069 3.443403 2.182144 2.181924 1.095827 6.662005 5.953874 5.954962 5.944267 8.290419 7.949544 8.291587 9.569751 8.478073 4.350084 4.346572 2.513581 2.514053 0.000000 2.025850 2.094091 3.407379 4.397664 4.142241 4.622227 4.627298 4.409244 5.594062 5.230284 6.263696 6.107494 1.107093 3.600482 4.491618 5.375962 3.885738 5.138502 5.306795 5.384963 3.985756 4.001623 6.101344 5.485632 7.157437 6.911303 0.000000 1.2970685 0.4517631 0.4006743 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28756 LenC2= 5323 LenP2D= 18135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.13D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -576.975210641672 -576.982455258585 -0.007244616913 -577.146155782572 -0.163700523987 -576.635736955034 0.510418827538 -577.201206874063 -0.565469919030 -577.251077086999 -0.049870212936 -577.252004501617 -0.000927414618 -577.252041802999 -0.000037301382 -577.252046326496 -0.000004523496 -577.252024438911 0.000021887584 -577.252024328733 0.000000110178 -577.252024656830 -0.000000328097 -577.252024726578 -0.000000069749 -577.252024763044 -0.000000036466 -577.252024763926 -0.000000000882 -577.252024763950 -0.000000000024 -577.252024763950 0.000000000000 -577.252024764 17 5.749900516442e+02 -2.888207751871e+03 9.646613377411e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.07570397e-01 -5.97347366e-01 -3.47502123e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006259475 -0.001432985 -0.023695053 -0.024793999 0.025981691 0.054919329 -0.000630658 -0.001931249 0.005954853 -0.000598315 -0.012643529 -0.004429335 -0.007603352 0.004731276 0.012454753 -0.005984710 -0.007330962 -0.003061870 -0.002499495 -0.002726043 -0.005387276 -0.003739792 0.004540893 -0.003667904 0.000604134 -0.002857437 0.001943349 0.002640811 0.009401697 -0.003404188 0.007510467 -0.005212673 0.006587547 0.009213242 0.004211705 0.001440987 0.016063422 -0.015542885 -0.035409669 -0.001224742 -0.005404901 -0.002100098 -0.002471101 0.001662252 0.005730236 0.001392362 0.002629872 0.002753652 0.003669578 -0.002312729 -0.001221286 0.002302605 0.000248257 -0.000658867 0.003720715 -0.005097482 -0.001904317 -0.004603397 -0.002252377 0.001899706 -0.001215959 0.002502110 -0.003127463 -0.001895778 0.001104568 -0.002621818 -0.002355999 -0.005465184 0.001689174 0.001362544 0.004415807 -0.002012648 0.003649338 -0.002261226 0.002759764 0.005134105 0.002045880 0.000898932 -0.003905499 0.008995654 -0.006330491 0.054919329 0.010022615 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -577.262366192560 -577.262390524534 -0.000024331974 -577.262390584337 -0.000000059802 -577.262390602605 -0.000000018268 -577.262390621921 -0.000000019317 -577.262390623718 -0.000000001797 -577.262390623853 -0.000000000135 -577.262390623877 -0.000000000024 -577.262390623877 0.000000000000 -577.262390624 9 5.743243399692e+02 -2.871244431499e+03 9.566228633600e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809637 -18.767692 -10.026315 -9.966115 -9.915882 -9.909399 -9.906243 -9.905796 -9.905578 -9.905085 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131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80964 -18.76769 -10.02631 -9.96611 -9.91588 -9.90940 -9.90624 -9.90580 -9.90558 -9.90509 -9.90503 -9.90286 -9.88881 -1.00842 -0.93556 -0.77870 -0.74016 -0.69513 -0.67282 -0.65101 -0.60337 -0.57308 -0.54483 -0.52948 -0.49592 -0.47207 -0.45944 -0.42333 -0.41863 -0.40935 -0.39819 -0.39407 -0.37302 -0.37089 -0.36651 -0.35801 -0.34549 -0.33164 -0.32166 -0.31565 -0.30049 -0.29646 -0.29555 -0.28936 -0.25981 -0.23365 -0.22458 -0.21872 -0.05387 -0.03770 -0.03644 0.05297 0.08161 0.08767 0.09023 0.09724 0.11450 0.12417 0.12941 0.13420 0.13503 0.14408 0.15085 0.15596 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0.47039 -0.11350 0.09388 -0.72980 -0.50515 -0.47120 0.43771 0.05794 -0.26615 -0.02571 -0.34113 -0.10432 -0.15577 -0.25876 0.54584 0.12816 -0.11382 0.46464 -1.09012 0.32572 -0.74097 0.18891 -0.28115 -0.20026 0.60877 0.02409 0.32535 1.86686 -1.37352 -1.39686 -1.73088 -0.07804 0.28938 -0.02076 -0.18001 -0.64613 -0.73900 -0.22791 0.64538 -0.01241 0.90928 -0.03828 0.07327 -0.07662 -0.02992 -1.34559 -0.74754 -0.02917 -0.08040 -0.02660 -0.02025 0.00718 0.02763 0.01171 0.02157 0.01614 -0.01205 0.01523 -0.07429 -0.07125 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13244 0.85926 0.95518 0.88955 1.21689 1.00262 1.18855 0.43808 0.17651 0.39182 1.13256 0.85916 0.97857 0.85938 1.02003 1.28583 1.06228 0.37666 0.43803 0.22388 1.17454 0.81399 0.74909 0.58020 0.90386 0.73518 0.87693 0.03666 0.01962 0.09781 1.17423 0.81411 0.72065 0.72359 0.86414 0.89635 0.92924 0.08568 0.18154 0.24290 1.17429 0.81424 0.72530 0.62627 0.87132 0.90543 0.88672 0.11514 0.15467 0.11872 1.17441 0.81395 0.75566 0.39839 0.87059 0.82613 0.87848 -0.08505 0.00706 -0.13304 1.17424 0.81441 0.72386 0.68618 0.91351 0.91905 0.87615 0.21397 0.22481 0.14910 1.17440 0.81403 0.75354 0.55197 0.89107 0.82560 0.89147 0.12050 0.15813 0.21614 1.17440 0.81405 0.75167 0.55126 0.88634 0.84154 0.88243 0.09792 0.23885 0.17200 1.17442 0.81415 0.75580 0.51919 0.88213 0.83434 0.88598 0.04533 0.20716 0.10876 1.17442 0.81415 0.75578 0.51871 0.88778 0.82443 0.89027 0.09148 0.12414 0.14520 1.17442 0.81418 0.75502 0.53447 0.89995 0.82987 0.87250 0.15964 0.16043 0.04027 1.17466 0.81413 0.81720 0.34830 0.72108 0.85114 0.88628 0.15073 0.12736 0.09231 0.51266 0.21666 0.51132 0.24806 0.51048 0.28151 0.51186 0.24885 0.51143 0.28369 0.51297 0.26351 0.51051 0.27082 0.50901 0.25893 0.51563 0.24377 0.51652 0.25475 0.51619 0.25960 0.51620 0.25948 0.51594 0.25626 0.50784 0.28911 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.250907 -0.236380 0.012134 -0.632434 -0.392101 0.493413 -0.695286 -0.396851 -0.410463 -0.227259 -0.226356 -0.240744 0.016807 0.270679 0.240621 0.208010 0.239287 0.204878 0.223527 0.218668 0.232064 0.240593 0.228726 0.224211 0.224319 0.227801 0.203042 0.00000 1.39048284e-01 -6.65362064e-01 -4.94570314e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3534 -1.6912 -1.2571 2.1366 -75.6537 -76.3162 -78.4829 6.9885 6.1137 -8.7769 1.1639 0.5014 -1.6653 6.9885 6.1137 -8.7769 21.2234 8.6894 -4.6236 1.2792 7.9699 -1.1654 16.2023 -5.1325 -13.5447 6.6005 -2624.3801 -774.9660 -428.8704 -12.6044 48.0798 -107.8794 -65.0159 -3.6525 -49.9924 -590.6145 -534.7295 -210.6389 -64.1413 16.8629 -19.6595 0 -577.2623906 3.371E-9 1.104E-5 0.8653323,0.3727776,-1.2381099,5.1957571,4.5453713,-6.525418 C01 [X(C11H14O2)] 0.1390483 -0.6653621 -0.4945703 @ -0.000008891 0.000049189 0.000007013 0.000001067 0.000003262 -0.000013011 -0.000004468 -0.000034213 0.000008445 -0.000001387 0.000013541 -0.000010431 -0.000000647 0.000007073 -0.000031061 0.000007898 -0.000003547 0.000008486 0.000003873 0.000010655 0.000004081 0.000001565 0.000002890 0.000001996 -0.000009132 -0.000005830 0.000004762 0.000005060 0.000002627 0.000012752 -0.000003729 -0.000004267 0.000009684 -0.000000081 -0.000009856 0.000014339 0.000011927 -0.000032242 -0.000000212 -0.000000318 -0.000000028 -0.000004503 0.000003893 0.000001618 0.000000112 -0.000005469 -0.000006294 -0.000004563 -0.000004571 0.000002361 -0.000004860 -0.000009890 -0.000001317 -0.000009112 0.000001517 0.000005349 -0.000016553 -0.000000227 0.000006077 -0.000017602 0.000004514 0.000006125 -0.000011466 0.000005554 0.000002844 0.000007661 -0.000005673 -0.000006967 -0.000000157 0.000008186 -0.000000955 0.000014913 -0.000005492 -0.000008519 0.000010773 0.000001223 -0.000007225 0.000017312 0.000003698 0.000007647 0.000001201 164.11649999999997 AuxInfo=1/0/N:7,5,12,10,11,8,9,4,13,6,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.1/rA:27OO1CCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s6;s8;s9;s10s11;s1s2;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000221638 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:7,5,12,10,11,8,9,4,13,6,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.1/rA:27OO1CCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s6;s8;s9;s10s11;s1s2;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8014.inp" -scrdir="/scratch/" chk=000221638-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000221638 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000113 0.000036 0.082779 0.033209 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.292263e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 763.0348413006 158 368 158 48 48 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:7,5,12,10,11,8,9,4,13,6,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.1/rA:27OO1CCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s6;s8;s9;s10s11;s1s2;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348479 0.000000 1.512203 2.833024 0.000000 2.432612 4.213106 1.543785 0.000000 2.488767 3.400620 1.542776 2.602121 0.000000 3.030897 4.554053 2.561204 1.522080 3.947180 0.000000 3.053809 4.489480 2.601633 3.137514 1.543789 4.608160 0.000000 3.255578 4.912709 3.423851 2.559442 4.854823 1.418398 5.295093 0.000000 4.127212 5.119969 3.396302 2.553916 4.705035 1.418962 5.611875 2.438644 0.000000 4.443210 5.735486 4.661137 3.860297 6.153780 2.461915 6.692349 1.413440 2.819121 0.000000 5.118057 5.914386 4.641426 3.857614 6.036398 2.463959 6.946555 2.822385 1.413184 2.443654 0.000000 5.253004 6.194273 5.166506 4.372450 6.661523 2.850553 7.414774 2.451332 2.449237 1.414227 1.414113 0.000000 1.384332 1.247678 2.472879 3.662734 3.234246 4.018486 3.997953 4.137387 4.884433 5.068772 5.696306 5.780015 0.000000 2.116549 2.458638 1.106532 2.194366 2.177037 2.724812 3.539390 3.693232 3.132399 4.706128 4.279707 4.953335 2.546723 0.000000 2.582383 4.738964 2.164458 1.104858 2.896140 2.171447 2.856692 2.713742 3.415653 4.104367 4.600569 4.878809 3.955314 3.084663 0.000000 3.380645 4.905344 2.146742 1.107400 2.728365 2.168398 3.286072 3.416678 2.700035 4.595612 4.090897 4.868822 4.543127 2.602843 1.780927 0.000000 2.716358 2.865617 2.158117 3.526857 1.106198 4.712157 2.186071 5.532965 5.403512 6.763584 6.658036 7.258026 2.974120 2.450882 3.863451 3.743860 0.000000 3.432760 4.119397 2.150829 2.869954 1.108845 4.193455 2.185751 5.323982 4.678807 6.569178 6.057376 6.884866 4.155063 2.469777 3.339341 2.557390 1.773069 0.000000 3.537413 5.280765 2.930368 2.889382 2.208188 4.374004 1.104974 5.083633 5.381210 6.487260 6.723973 7.200730 4.699441 3.924910 2.407913 2.857844 3.114208 2.526903 0.000000 4.013350 5.110924 3.544642 4.171603 2.188944 5.663101 1.104651 6.396358 6.587934 7.790747 7.949360 8.481120 4.769378 4.352847 3.923464 4.165960 2.487319 2.553353 1.782285 0.000000 2.705262 4.310358 2.842406 3.426283 2.194825 4.742724 1.104367 5.144086 5.914062 6.527910 7.151926 7.418846 3.591742 3.843365 2.951486 3.878425 2.580527 3.107495 1.787350 1.787468 0.000000 2.969346 4.916908 3.491455 2.758814 4.780428 2.175042 4.947294 1.096101 3.431667 2.179288 3.918478 3.443941 3.927534 4.012344 2.511073 3.742859 5.436659 5.421067 4.756192 6.045555 4.599921 0.000000 4.511326 5.292538 3.453302 2.755155 4.515101 2.179929 5.540238 3.434986 1.097731 3.916822 2.175818 3.440976 5.247372 3.060496 3.739376 2.495419 5.210379 4.239849 5.310827 6.407576 6.032308 4.340344 0.000000 5.005731 6.306438 5.472919 4.735333 6.945294 3.451448 7.361460 2.177242 3.915178 1.096068 3.438202 2.179448 5.538536 5.587458 4.807524 5.546087 7.512211 7.461571 7.170813 8.464417 7.058006 2.506971 5.012879 0.000000 6.044510 6.594714 5.442983 4.730829 6.759361 3.453586 7.768495 3.918339 2.177946 3.438458 1.095970 2.179793 6.534487 4.940398 5.548513 4.790873 7.342662 6.646510 7.547859 8.722239 8.061763 5.014433 2.501971 4.346302 0.000000 6.245208 7.034892 6.226053 5.468267 7.731603 3.946377 8.501635 3.445069 3.443403 2.182144 2.181924 1.095826 6.662004 5.953873 5.954962 5.944267 8.290418 7.949543 8.291587 9.569751 8.478073 4.350084 4.346571 2.513581 2.514053 0.000000 2.025850 2.094091 3.407379 4.397663 4.142241 4.622226 4.627298 4.409244 5.594062 5.230284 6.263696 6.107494 1.107093 3.600481 4.491618 5.375962 3.885738 5.138502 5.306794 5.384963 3.985756 4.001624 6.101343 5.485632 7.157438 6.911303 0.000000 C11H14O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:7,5,12,10,11,8,9,4,13,6,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.1/rA:27OO1CCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s6;s8;s9;s10s11;s1s2;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2970686 0.4517631 0.4006743 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28756 LenC2= 5323 LenP2D= 18135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.13D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -576.995155984018 -576.970106971505 0.025049012513 -577.133201670835 -0.163094699330 -576.721064459737 0.412137211098 -577.230767553475 -0.509703093738 -577.261111957149 -0.030344403674 -577.262353125166 -0.001241168016 -577.262390378649 -0.000037253483 -577.262393837440 -0.000003458792 -577.262390049615 0.000003787825 -577.262390278487 -0.000000228872 -577.262390313304 -0.000000034816 -577.262390441696 -0.000000128392 -577.262390462949 -0.000000021253 -577.262390464780 -0.000000001831 -577.262390464824 -0.000000000044 -577.262390464839 -0.000000000015 -577.262390465 17 5.743244267349e+02 -2.871244542827e+03 9.566228843268e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913373. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.29D-15 1.19D-09 XBig12= 1.90D+02 6.22D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.29D-15 1.19D-09 XBig12= 6.13D+01 1.64D+00. 81 vectors produced by pass 2 Test12= 6.29D-15 1.19D-09 XBig12= 2.71D-01 6.50D-02. 81 vectors produced by pass 3 Test12= 6.29D-15 1.19D-09 XBig12= 5.95D-05 9.30D-04. 44 vectors produced by pass 4 Test12= 6.29D-15 1.19D-09 XBig12= 5.96D-09 8.14D-06. 3 vectors produced by pass 5 Test12= 6.29D-15 1.19D-09 XBig12= 6.38D-13 9.29D-08. 1 vectors produced by pass 6 Test12= 6.29D-15 1.19D-09 XBig12= 2.00D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 372 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.400 -13.534 102.455 3.556 11.097 111.974 220.881 -29.027 173.615 6.223 23.804 235.350 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1161.900S Mon Dec 4 18:50:59 2017 -18.80964 -18.76769 -10.02632 -9.96612 -9.91587 -9.90940 -9.90624 -9.90580 -9.90558 -9.90508 -9.90502 -9.90285 -9.88881 -1.00842 -0.93556 -0.77870 -0.74016 -0.69513 -0.67281 -0.65102 -0.60337 -0.57308 -0.54483 -0.52948 -0.49592 -0.47207 -0.45943 -0.42333 -0.41864 -0.40935 -0.39819 -0.39407 -0.37302 -0.37089 -0.36651 -0.35801 -0.34549 -0.33164 -0.32166 -0.31565 -0.30049 -0.29646 -0.29555 -0.28936 -0.25981 -0.23365 -0.22458 -0.21871 -0.05386 -0.03770 -0.03645 0.05297 0.08161 0.08768 0.09023 0.09724 0.11449 0.12416 0.12941 0.13420 0.13503 0.14407 0.15084 0.15595 0.15876 0.17383 0.18114 0.18188 0.19063 0.19477 0.20208 0.21359 0.21556 0.23504 0.24094 0.25205 0.26784 0.27528 0.28056 0.29492 0.30182 0.31638 0.32098 0.32906 0.34278 0.34419 0.35197 0.35690 0.36673 0.37438 0.37783 0.38634 0.39180 0.40682 0.41899 0.42610 0.43288 0.43772 0.46023 0.47455 0.48635 0.49943 0.51008 0.52342 0.55355 0.58209 0.60156 0.61819 0.63302 0.63838 0.64995 0.66387 0.68839 0.70836 0.74887 0.76165 0.81507 0.84454 0.86364 0.87356 0.91512 0.91715 0.92602 0.95132 0.97402 1.01515 1.02120 1.03726 1.05682 1.08259 1.08619 1.09700 1.11564 1.13496 1.14434 1.17749 1.18643 1.23845 1.25821 1.30500 1.34904 1.40343 1.49375 1.58471 1.71849 22.32105 22.37518 22.48161 22.55185 22.55524 22.59747 22.64134 22.65211 22.67632 22.68905 22.77924 41.47213 41.50323 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.250881 -0.236375 0.012040 -0.632380 -0.392198 0.493544 -0.695274 -0.396916 -0.410516 -0.227179 -0.226414 -0.240773 0.016829 0.270710 0.240606 0.208013 0.239331 0.204898 0.223539 0.218669 0.232062 0.240626 0.228707 0.224176 0.224357 0.227817 0.202982 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.250881 -0.236375 0.282751 -0.183760 0.052031 0.493544 -0.021004 -0.156290 -0.181810 -0.003003 -0.002057 -0.012956 0.219811 0.00000 -6.17920838e-02 -7.40196925e-01 3.93680413e-01 1.41399650e+02 -1.35340061e+01 1.02454917e+02 3.55598341e+00 1.10968909e+01 1.11974304e+02 -10.9693 -1.6652 -0.0002 0.0007 0.0009 10.4683 16.6915 35.9556 49.9589 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3739 35.9139 49.8305 82.9799 111.6854 176.4894 187.3513 211.4159 235.5565 294.9165 312.6331 350.1859 402.8753 410.8690 498.5432 538.1259 606.9071 617.2551 701.8644 710.0283 746.5592 758.9331 794.0359 816.2346 852.7029 885.2753 917.2271 936.6717 959.3768 975.4753 988.4848 991.4462 994.4509 1027.0524 1054.3801 1084.3020 1090.5497 1096.9940 1140.8339 1172.0058 1187.3285 1200.3105 1216.2112 1256.1706 1277.7043 1324.1555 1330.4306 1336.9915 1343.9048 1361.3710 1382.9324 1394.9401 1440.2214 1460.0141 1467.0320 1482.1047 1484.4626 1490.2726 1594.1325 1614.4508 1619.3845 2984.8980 2988.8934 2996.5178 3024.7009 3030.5699 3042.6053 3062.3643 3082.3445 3089.5276 3111.9795 3122.6245 3135.0447 3145.6957 3162.5681 4.0058 8.4659 3.6655 3.6106 2.7606 4.4577 2.1305 1.7105 3.3302 2.3874 3.0853 2.0159 2.8210 3.0194 3.4964 3.3377 3.9717 6.2697 2.4906 2.2784 2.8182 2.1736 1.4668 3.3562 1.2495 2.4383 1.6580 1.8731 1.6096 1.3931 2.1427 3.3795 1.3344 2.1790 1.5041 2.2596 2.1171 4.9602 1.6135 1.0539 1.1164 1.4618 2.2558 1.2006 1.3444 1.2971 1.4140 1.4136 1.1379 1.3612 7.3153 1.2345 2.1490 1.1108 1.0775 1.1116 2.0505 1.0555 6.0574 6.3097 8.3657 1.0599 1.0386 1.0609 1.0868 1.0912 1.0988 1.0995 1.0993 1.1004 1.0874 1.0858 1.0914 1.0961 1.1016 0.0006 0.0064 0.0054 0.0146 0.0203 0.0818 0.0441 0.0450 0.1089 0.1223 0.1777 0.1457 0.2698 0.3003 0.5120 0.5695 0.8619 1.4074 0.7229 0.6768 0.9255 0.7376 0.5449 1.3174 0.5353 1.1259 0.8218 0.9682 0.8728 0.7810 1.2335 1.9572 0.7775 1.3542 0.9852 1.5653 1.4835 3.5169 1.2373 0.8529 0.9273 1.2409 1.9659 1.1162 1.2931 1.3400 1.4746 1.4887 1.2109 1.4864 8.2430 1.4153 2.6264 1.3951 1.3663 1.4387 2.6622 1.3811 9.0696 9.6897 12.9257 5.5641 5.4668 5.6125 5.8580 5.9046 5.9932 6.0752 6.1535 6.1886 6.2048 6.2380 6.3202 6.3907 6.4915 0.0884 1.1426 0.1323 0.6803 0.4425 2.6236 3.9530 1.7886 0.8551 14.2030 2.8823 2.5843 0.1606 10.3142 19.1249 8.7528 1.6917 0.1180 23.2428 37.2745 15.9747 31.5575 6.5243 5.2485 0.1851 5.5818 3.9514 20.2718 2.7545 0.1042 6.4980 2.0637 1.3438 8.0091 3.6056 123.0276 11.5410 197.9558 9.2576 0.0899 0.0718 1.4981 0.1723 4.7656 1.6437 7.2241 3.2068 13.8743 0.6745 0.7751 0.3961 24.3358 7.6720 10.0083 8.4028 12.0890 13.5284 13.9551 1.5282 30.9469 236.7091 24.0330 18.1921 33.4990 11.2879 53.6272 5.7820 18.8243 49.4555 36.1806 10.5190 0.6107 16.6505 42.0015 20.2267 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.02 0.05 0.05 0.05 0.13 -0.01 0.03 -0.01 -0.01 0.00 -0.05 -0.01 0.03 -0.04 -0.01 0.00 -0.03 0.00 -0.03 -0.08 0.08 0.18 -0.11 -0.10 -0.20 0.06 0.07 0.17 -0.11 -0.10 -0.21 0.07 -0.02 -0.02 -0.02 0.04 0.00 0.12 -0.01 0.08 0.02 -0.01 -0.03 -0.06 0.00 0.03 -0.08 -0.01 0.05 -0.01 -0.02 0.07 -0.08 -0.01 -0.04 -0.11 -0.01 -0.03 -0.11 0.01 -0.06 -0.05 0.15 0.33 -0.19 -0.16 -0.34 0.12 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