Gaussian 09 GINC-KIMIK2105 CBGUSER 000110542 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.13789999999995 0 1 AuxInfo=1/0/N:12,6,7,10,5,9,11,13,15,4,8,3,14,2,1/E:(2,3)/CRV:8.2,9.2,13.3,14.1/rA:37OO1CCCCCCCCCCC2C3C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s3;s1s4;s5;s5;s9;s10;s11;s1s2;s13s14;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25499.inp" -scrdir="/scratch/" chk=000110542.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000110542 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 16 16 12 12 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 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 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 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 0 1 1 1 1 1 1 1 1 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 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 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 8 14 14 4 6 7 16 8 17 18 9 10 19 20 21 22 23 24 25 26 27 28 11 29 30 12 31 32 13 33 34 35 36 37 15 15 1.4314 1.3595 1.2219 1.5372 1.5305 1.5293 1.0971 1.524 1.0977 1.0979 1.5325 1.5291 1.0968 1.096 1.0959 1.0945 1.0951 1.0944 1.0955 1.095 1.0948 1.0947 1.5297 1.0976 1.0969 1.5204 1.0962 1.0963 1.4693 1.0962 1.0962 1.0946 1.0945 1.0947 1.2009 1.4392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 8 4 4 4 6 6 7 3 3 3 8 8 17 9 9 9 10 10 19 3 3 3 21 21 22 3 3 3 24 24 25 1 1 1 4 4 27 5 5 5 11 11 29 5 5 5 12 12 31 9 9 9 13 13 33 10 10 10 35 35 36 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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 6 7 16 7 16 16 8 17 18 17 18 18 10 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 4 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 35 36 37 36 37 37 2 15 15 115.385 109.8535 112.3883 107.8334 109.7403 108.5878 108.3373 113.7451 109.6692 109.6997 109.2042 108.9474 105.2229 111.2202 109.5378 110.3575 109.7013 108.783 107.1496 109.984 112.5138 111.1437 106.9948 107.442 108.5498 112.2836 110.3014 110.7558 107.4001 108.2474 107.6788 108.702 108.5225 108.1444 110.8614 111.0445 109.4863 112.8775 109.407 109.259 109.4905 108.7265 106.901 111.5033 109.8464 109.8867 109.2201 109.0509 107.2312 112.269 109.6848 108.9147 109.7274 109.2696 106.8203 111.0173 110.2627 110.9889 108.0747 108.3087 108.0821 127.3035 111.8072 120.8892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A65 A66 A67 A68 11 13 11 13 13 15 13 15 15 14 15 14 12 35 12 35 -1 -1 -2 -2 179.9432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.8566 180.0625 179.9298 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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 14 14 14 8 8 6 6 6 7 7 7 16 16 16 4 4 4 7 7 7 16 16 16 4 4 4 6 6 6 16 16 16 3 3 3 17 17 17 18 18 18 10 10 10 19 19 19 20 20 20 9 9 9 19 19 19 20 20 20 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 9 9 33 33 34 34 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 14 14 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 4 27 28 2 15 8 17 18 8 17 18 8 17 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 27 28 1 27 28 1 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 35 36 37 35 36 37 35 36 37 1 2 1 2 1 2 179.9967 59.3387 -59.3472 -0.0012 179.903 -58.5161 178.8773 63.7797 63.9713 -58.6353 -173.7329 -176.6912 60.7022 -54.3954 -170.129 70.701 -51.2731 65.8288 -53.3412 -175.3154 -52.4218 -171.5918 66.434 -66.8548 173.3975 54.2888 55.6965 -64.0513 176.8401 174.1022 54.3545 -64.7542 -179.1601 -59.9561 61.9901 -56.2982 62.9058 -175.148 58.1301 177.3341 -60.7198 -178.8097 -56.6281 60.0894 59.7562 -178.0623 -61.3447 -57.9799 64.2017 -179.0808 178.8027 -59.9744 57.766 -59.8587 61.3642 179.1046 57.0519 178.2748 -63.9848 62.8518 -59.4168 -175.9978 -59.2829 178.4486 61.8675 -175.7454 61.9861 -54.595 -60.3815 179.874 60.1384 178.0317 58.2872 -61.4483 61.1416 -58.603 -178.3385 -55.5068 124.3343 66.6837 -113.4752 -176.4648 3.3763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 222 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 37 37 37 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= 9045 NPrTT= 44932 LenC2= 7679 LenP2D= 24129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.46D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00148 0.00281 0.00336 0.00365 0.00379 0.00409 0.00428 0.00495 0.00818 0.02159 0.02385 0.03358 0.03417 0.03492 0.03510 0.03570 0.03615 0.03671 0.04153 0.04770 0.04813 0.04829 0.04861 0.04877 0.05002 0.05253 0.05287 0.05428 0.05456 0.05536 0.05546 0.05550 0.05594 0.05637 0.08161 0.08340 0.08384 0.08444 0.08605 0.08985 0.11100 0.11998 0.12212 0.12260 0.12380 0.12396 0.13413 0.13546 0.15859 0.15973 0.15997 0.16004 0.16008 0.16024 0.16063 0.16161 0.16289 0.17336 0.17618 0.20434 0.21770 0.22055 0.22216 0.22363 0.23382 0.24331 0.25302 0.27107 0.29129 0.29349 0.29481 0.29617 0.29830 0.30183 0.30343 0.30873 0.33184 0.33842 0.33941 0.33975 0.34022 0.34034 0.34063 0.34097 0.34107 0.34125 0.34148 0.34173 0.34195 0.34226 0.34249 0.34264 0.34277 0.34281 0.34297 0.34346 0.34408 0.34818 0.35847 0.37518 0.39793 0.50596 0.84946 1.05521 RFO step: Lambda=-4.83490735D-09. 1 2 0.00130454 0.00000083 0.00000049 0.00000011 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 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.82942 2.64567 2.37704 2.94160 2.92752 2.92754 2.09779 2.89116 2.09245 2.09246 2.91714 2.92107 2.09827 2.09426 2.08943 2.09060 2.09050 2.09075 2.08940 2.09045 2.08703 2.08726 2.94206 2.09262 2.09478 2.91762 2.09665 2.09597 2.77904 2.09647 2.09427 2.09046 2.08905 2.09086 2.33533 2.72319 2.01077 1.96253 1.96227 1.84630 1.93829 1.87360 1.87395 1.99121 1.90812 1.90809 1.89273 1.89359 1.86598 1.96783 1.90996 1.90815 1.90755 1.90885 1.85829 1.93171 1.94809 1.94254 1.87261 1.88267 1.88329 1.94812 1.93156 1.94231 1.87291 1.88302 1.88302 1.85277 1.88748 1.88787 1.97155 1.97040 1.89023 1.98184 1.91413 1.91411 1.90279 1.88207 1.86508 1.96815 1.90882 1.90412 1.91220 1.91148 1.85567 1.98329 1.90740 1.91794 1.89491 1.89981 1.85608 1.93581 1.94585 1.93772 1.88223 1.87805 1.88146 2.15224 1.93810 2.19284 3.12721 3.20937 3.13014 3.15903 3.11501 0.99462 -1.04893 0.00491 -3.13496 -1.10416 3.05659 1.01936 1.09900 -1.02344 -3.06067 3.13915 1.01672 -1.02051 -3.00312 1.19565 -0.90968 1.06403 -1.02039 -3.12571 -0.97961 -3.06402 1.11384 -1.19092 3.00755 0.91393 1.02525 -1.05946 3.13010 3.06868 0.98396 -1.10966 -3.13868 -1.07308 1.07907 -1.00776 1.05784 -3.07320 1.01300 3.07860 -1.05243 3.14116 -1.00862 1.03446 1.01428 -3.13550 -1.09242 -1.01477 1.11864 -3.12148 -3.14136 -1.00913 1.01387 -1.01312 1.11911 -3.14107 1.01497 -3.13599 -1.11299 1.09747 -1.02183 -3.05232 -1.04220 3.12168 1.09119 -3.06106 1.10282 -0.92766 -1.03849 -3.13634 1.04868 3.11437 1.01652 -1.08165 1.08531 -1.01254 -3.11071 -0.36672 2.77722 1.76807 -1.37117 -2.50821 0.63573 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 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 -0.00001 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 0.00001 -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 0.00000 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 -0.00004 0.00001 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0.00010 0.00009 0.00008 0.00010 0.00009 0.00005 0.00007 0.00005 0.00002 0.00005 0.00002 0.00003 0.00005 0.00003 -0.00036 -0.00035 -0.00037 -0.00037 -0.00036 -0.00038 -0.00035 -0.00034 -0.00036 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00007 0.00007 0.00005 0.00007 0.00007 0.00006 0.00006 0.00006 0.00004 0.00008 0.00010 0.00010 0.00006 0.00008 0.00008 0.00007 0.00009 0.00009 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00179 -0.00180 -0.00176 -0.00178 -0.00177 -0.00178 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 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0.00008 0.00000 -0.00002 -0.00026 0.00039 0.00038 0.00041 -0.00001 -0.00010 -0.00010 -0.00013 -0.00013 -0.00017 -0.00020 -0.00021 -0.00014 -0.00016 -0.00017 -0.00001 0.00004 0.00003 0.00002 0.00007 0.00006 0.00000 0.00004 0.00004 -0.00013 -0.00009 -0.00012 -0.00015 -0.00010 -0.00014 -0.00013 -0.00008 -0.00012 -0.00035 -0.00032 -0.00038 -0.00036 -0.00033 -0.00039 -0.00032 -0.00029 -0.00036 -0.00008 -0.00005 -0.00005 -0.00007 -0.00004 -0.00005 -0.00006 -0.00003 -0.00003 0.00007 0.00007 0.00006 0.00007 0.00007 0.00005 0.00005 0.00005 0.00003 0.00014 0.00015 0.00015 0.00011 0.00012 0.00012 0.00013 0.00014 0.00014 -0.00006 -0.00007 -0.00006 -0.00006 -0.00006 -0.00006 -0.00005 -0.00005 -0.00005 -0.00168 -0.00188 -0.00164 -0.00184 -0.00161 -0.00182 2.82936 2.64569 2.37707 2.94161 2.92752 2.92756 2.09778 2.89114 2.09244 2.09245 2.91712 2.92106 2.09826 2.09425 2.08942 2.09060 2.09048 2.09075 2.08939 2.09044 2.08703 2.08726 2.94205 2.09261 2.09477 2.91760 2.09664 2.09597 2.77903 2.09646 2.09426 2.09045 2.08904 2.09085 2.33530 2.72313 2.01075 1.96256 1.96228 1.84628 1.93822 1.87364 1.87399 1.99122 1.90809 1.90808 1.89276 1.89356 1.86601 1.96782 1.90996 1.90817 1.90755 1.90886 1.85827 1.93170 1.94803 1.94262 1.87261 1.88267 1.88329 1.94808 1.93156 1.94235 1.87290 1.88303 1.88303 1.85280 1.88750 1.88789 1.97153 1.97040 1.89020 1.98185 1.91414 1.91411 1.90280 1.88205 1.86507 1.96816 1.90881 1.90412 1.91220 1.91149 1.85565 1.98330 1.90738 1.91793 1.89490 1.89982 1.85609 1.93582 1.94585 1.93772 1.88223 1.87804 1.88146 2.15223 1.93817 2.19279 3.12728 3.20937 3.13012 3.15877 3.11540 0.99501 -1.04852 0.00490 -3.13507 -1.10426 3.05646 1.01923 1.09882 -1.02364 -3.06087 3.13901 1.01655 -1.02068 -3.00313 1.19569 -0.90965 1.06405 -1.02032 -3.12565 -0.97961 -3.06398 1.11387 -1.19105 3.00746 0.91380 1.02511 -1.05957 3.12996 3.06855 0.98388 -1.10978 -3.13902 -1.07339 1.07869 -1.00812 1.05751 -3.07359 1.01268 3.07831 -1.05279 3.14108 -1.00866 1.03440 1.01421 -3.13554 -1.09247 -1.01483 1.11861 -3.12151 -3.14129 -1.00905 1.01393 -1.01305 1.11918 -3.14102 1.01501 -3.13594 -1.11296 1.09761 -1.02168 -3.05216 -1.04210 3.12180 1.09131 -3.06093 1.10297 -0.92752 -1.03855 -3.13641 1.04861 3.11431 1.01645 -1.08171 1.08526 -1.01260 -3.11076 -0.36840 2.77534 1.76643 -1.37301 -2.50983 0.63391 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.004885 0.001305 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.153045e-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 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 8 14 14 4 6 7 16 8 17 18 9 10 19 20 21 22 23 24 25 26 27 28 11 29 30 12 31 32 13 33 34 35 36 37 15 15 1.4973 1.4 1.2579 1.5566 1.5492 1.5492 1.1101 1.5299 1.1073 1.1073 1.5437 1.5458 1.1104 1.1082 1.1057 1.1063 1.1062 1.1064 1.1057 1.1062 1.1044 1.1045 1.5569 1.1074 1.1085 1.5439 1.1095 1.1091 1.4706 1.1094 1.1082 1.1062 1.1055 1.1064 1.2358 1.4411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 8 4 4 4 6 6 7 3 3 3 8 8 17 9 9 9 10 10 19 3 3 3 21 21 22 3 3 3 24 24 25 1 1 1 4 4 27 5 5 5 11 11 29 5 5 5 12 12 31 9 9 9 13 13 33 10 10 10 35 35 36 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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 6 7 16 7 16 16 8 17 18 17 18 18 10 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 4 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 35 36 37 36 37 37 2 15 15 115.2087 112.4446 112.4297 105.7854 111.0559 107.3496 107.3696 114.0882 109.3274 109.3256 108.4454 108.4946 106.913 112.7482 109.4325 109.3292 109.2945 109.3689 106.472 110.6787 111.6173 111.2995 107.2927 107.8691 107.9047 111.6193 110.67 111.286 107.31 107.8894 107.889 106.156 108.1447 108.167 112.9612 112.8959 108.3024 113.5511 109.6715 109.6705 109.0216 107.8349 106.8612 112.7669 109.3672 109.0978 109.5609 109.5197 106.3218 113.634 109.2861 109.8899 108.5701 108.851 106.3453 110.9138 111.4889 111.0233 107.8441 107.6042 107.7999 123.3145 111.0447 125.6406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A65 A66 A67 11 13 11 13 15 13 15 14 15 12 35 12 -1 -1 -2 179.1757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.8832 179.3436 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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 14 14 14 8 8 6 6 6 7 7 7 16 16 16 4 4 4 7 7 7 16 16 16 4 4 4 6 6 6 16 16 16 3 3 3 17 17 17 18 18 18 10 10 10 19 19 19 20 20 20 9 9 9 19 19 19 20 20 20 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 9 9 33 33 34 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 8 8 8 14 14 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 4 27 28 2 15 8 17 18 8 17 18 8 17 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 27 28 1 27 28 1 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 35 36 37 35 36 37 35 36 37 1 2 1 2 1 178.477 56.9877 -60.0991 0.2814 -179.6201 -63.2637 175.1297 58.4052 62.9678 -58.6387 -175.3633 179.8602 58.2536 -58.471 -172.0662 68.5055 -52.1208 60.9645 -58.4638 -179.0901 -56.1273 -175.5555 63.8181 -68.2347 172.3198 52.3641 58.7428 -60.7028 179.3415 175.8223 56.3768 -63.5789 -179.8329 -61.4828 61.8263 -57.7406 60.6095 -176.0814 58.0409 176.391 -60.3 179.9753 -57.7895 59.27 58.114 -179.6507 -62.5913 -58.1421 64.0932 -178.8474 -179.9865 -57.8186 58.0905 -58.0473 64.1206 -179.9703 58.1534 -179.6788 -63.7696 62.8807 -58.5465 -174.8849 -59.7139 178.8589 62.5205 -175.3857 63.1871 -53.1513 -59.5011 -179.6991 60.0847 178.4401 58.2422 -61.974 62.1835 -58.0144 -178.2306 -21.0115 159.1231 101.3031 -78.5623 -143.71 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:12,6,7,10,5,9,11,13,15,4,8,3,14,2,1/E:(2,3)/CRV:8.2,9.2,13.3,14.1/rA:37OO1CCCCCCCCCCC2C3C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s3;s1s4;s5;s5;s9;s10;s11;s1s2;s13s14;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314017 0.000000 3.795199 5.216993 0.000000 2.402156 4.229701 1.537238 0.000000 5.049509 6.065822 8.274268 6.754999 0.000000 4.313283 5.306984 1.530467 2.510668 8.803646 0.000000 4.391273 5.433968 1.529280 2.548059 9.141748 2.502414 0.000000 1.431422 2.732599 2.563633 1.523960 6.412059 3.008829 3.112147 0.000000 5.340015 5.748165 8.905685 7.392682 1.532484 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11.194172 12.047222 10.668141 9.169596 9.125687 3.121765 2.585562 0.000000 6.099141 7.550813 8.859725 7.391343 2.177493 9.535860 9.851303 7.422373 2.797441 1.109142 4.253175 2.181354 4.679776 6.352497 5.316384 8.927128 7.092088 6.786139 3.093813 2.530623 10.540624 9.763278 9.042617 10.075619 10.836199 9.607321 8.141741 7.870428 2.570493 3.141071 1.775628 0.000000 5.369441 5.359415 9.128736 7.622025 2.829250 9.838855 9.544044 6.806282 2.189876 4.267004 1.109403 5.294580 2.105374 4.620955 3.239849 9.680852 7.342593 7.607683 2.606807 3.156133 10.922241 9.595658 9.758959 9.281299 10.649573 9.246521 6.978131 7.254323 3.098740 2.516631 4.454548 4.794029 0.000000 5.512430 5.223024 9.346238 7.857442 3.540112 9.793243 9.927680 6.924395 2.196828 4.764477 1.108242 6.084685 2.108097 4.611601 3.241936 9.962446 7.818013 7.697568 3.809482 3.850179 10.896360 9.463749 9.583707 9.602522 11.020340 9.821868 7.246864 7.112015 2.537997 2.459476 4.896919 4.928227 1.775104 0.000000 5.860395 7.712167 7.987559 6.627052 2.835623 9.001797 8.789617 6.992381 4.272711 2.197004 5.322731 1.106225 5.379790 6.463110 5.710713 7.873049 5.993736 6.210985 3.158936 2.612156 9.912200 9.398051 8.693206 9.186135 9.716178 8.313601 7.561580 7.731807 4.466770 4.813021 3.107747 2.546741 5.513544 6.306294 0.000000 7.483785 9.223818 9.666781 8.316438 3.536884 10.605355 10.536929 8.669252 4.770094 2.203700 6.105167 1.105479 6.514730 7.977282 7.064135 9.505707 7.736297 7.802990 3.818882 3.817393 11.509830 11.016249 10.201330 10.945034 11.446961 10.080141 9.283548 9.335210 4.928644 4.942188 2.530446 2.528199 6.282777 6.953591 1.787536 0.000000 6.996759 8.543272 9.453983 8.055150 2.841957 10.528609 10.098547 8.239182 4.277515 2.198548 5.329131 1.106434 5.771071 7.344423 6.373097 9.410019 7.354101 7.764202 2.616918 3.168558 11.463126 10.841626 10.294494 10.409768 11.059635 9.528141 8.667389 9.015863 4.809820 4.471368 2.547914 3.108164 5.223589 6.285551 1.785576 1.787202 0.000000 0.7423994 0.1853002 0.1554512 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= 182 182 182 182 182 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 9045 NPrTT= 44932 LenC2= 7611 LenP2D= 23777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.59D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 183 183 183 183 183 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -657.647086983658 -657.796891147752 -0.149804164094 -657.909978994180 -0.113087846428 -656.975268621329 0.934710372851 -657.982871379854 -1.007602758525 -658.063327964480 -0.080456584626 -658.077391961084 -0.014063996604 -658.078388362952 -0.000996401868 -658.078554275490 -0.000165912538 -658.078558970002 -0.000004694512 -658.078610843049 -0.000051873047 -658.078610938763 -0.000000095714 -658.078610922022 0.000000016742 -658.078611019609 -0.000000097587 -658.078611026413 -0.000000006805 -658.078611026891 -0.000000000477 -658.078611026997 -0.000000000106 -658.078611027004 -0.000000000007 -658.078611027 18 6.555961516882e+02 -3.404564806841e+03 1.154673325757e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739658. IVT= 134248 IEndB= 134248 NGot= 2818572288 MDV= 2639539971 LenX= 2639539971 LenY= 2639501894 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.06188706e-01 9.37985315e-01 3.33769586e-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 28 29 30 31 32 33 34 35 36 37 8 8 6 6 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 1 1 1 1 1 1 1 1 0.016097764 0.017260230 0.009959890 -0.039397117 -0.036115378 -0.020837962 0.003307235 -0.009015865 -0.006105561 0.006447941 0.003382097 0.005175011 0.005054576 -0.002515869 -0.006980066 -0.006762062 0.006978351 -0.003863676 -0.002593104 0.002778635 0.005249492 -0.025882232 0.007539923 -0.001791026 -0.000945016 0.006319560 0.000441773 -0.002163299 0.000389307 0.003675578 -0.006061808 -0.006012685 -0.003823198 0.002070900 0.005871664 -0.001629111 0.065540160 -0.004560603 0.014095805 0.048781592 0.007642968 0.011710232 -0.057714967 0.011241630 -0.006788996 -0.000167080 0.006701242 0.001915296 0.001667393 -0.001239304 0.007101225 0.002828819 0.003732471 -0.005234496 0.000831940 0.000945392 0.008023778 -0.007395480 -0.000794225 -0.000133408 -0.006631745 0.001589310 -0.002356522 0.001141345 -0.006373537 -0.001186408 0.004173168 0.003052737 -0.005336064 0.000778706 -0.006424073 -0.002049083 -0.006779831 0.000889123 -0.000045591 0.001225206 -0.000702525 0.007606352 -0.004807603 -0.006224302 0.000769657 -0.003841656 -0.003342363 -0.005734553 -0.000780697 -0.000760492 -0.006075103 0.007039453 -0.001324027 0.000981681 0.008103684 -0.001875641 -0.000158684 -0.000458505 -0.002398959 -0.007579400 -0.000048217 0.000470421 0.007587275 0.001553452 -0.007802725 -0.001098348 -0.007082895 0.001579524 -0.000360035 0.002357314 0.007399931 -0.002260884 0.000512668 0.001718058 0.007135131 0.065540160 0.012417751 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -658.092526970624 -658.092593342343 -0.000066371718 -658.092582957419 0.000010384924 -658.092581802391 0.000001155028 -658.092583203386 -0.000001400995 -658.092583235910 -0.000000032524 -658.092583246561 -0.000000010651 -658.092583248938 -0.000000002377 -658.092583248970 -0.000000000032 -658.092583248984 -0.000000000014 -658.092583249 10 6.545738035964e+02 -3.369269784951e+03 1.137731759101e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739658. IVT= 134248 IEndB= 134248 NGot= 2818572288 MDV= 2639539971 LenX= 2639539971 LenY= 2639501894 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801962 -18.758550 -10.039288 -9.948044 -9.933064 -9.932860 -9.918239 -9.908083 -9.905706 -9.895864 -9.891677 -9.890822 -9.883283 -9.883225 -9.880838 -1.002386 -0.925133 -0.748222 -0.738427 -0.711213 -0.689958 -0.666067 -0.628971 -0.614455 -0.597037 -0.560145 -0.544335 -0.518353 -0.495707 -0.477728 -0.442567 -0.434193 -0.413743 -0.410980 -0.404218 -0.393496 -0.385778 -0.381966 -0.379872 -0.363439 -0.356178 -0.352052 -0.348366 -0.332648 -0.325701 -0.310583 -0.307742 -0.303600 -0.291269 -0.288592 -0.285794 -0.284785 -0.279278 -0.276648 -0.252069 -0.251331 -0.246237 -0.222479 -0.076435 -0.006702 0.054765 0.066695 0.077248 0.081726 0.096059 0.100074 0.104859 0.105480 0.119825 0.126217 0.135056 0.136630 0.138146 0.144586 0.145868 0.147050 0.150917 0.153937 0.157306 0.171591 0.173542 0.178399 0.183816 0.187379 0.193531 0.194344 0.196811 0.200545 0.206414 0.214794 0.215614 0.223868 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-0.01633 -0.00497 0.00092 0.00287 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13245 0.85921 0.95514 0.90522 1.03311 1.11638 1.25267 0.24288 0.29356 0.46063 1.13256 0.85912 0.97936 0.86137 1.22549 1.12235 1.01757 0.36530 0.28749 0.37950 1.17436 0.81422 0.72394 0.55545 0.84245 0.90436 0.85106 0.03564 0.13216 0.00086 1.17429 0.81420 0.72450 0.63325 0.87776 0.85523 0.93157 0.09890 0.09233 0.20920 1.17430 0.81426 0.72479 0.61316 0.91497 0.85485 0.88600 0.18371 0.03508 0.14363 1.17426 0.81435 0.72470 0.69564 0.90856 0.90977 0.88304 0.21541 0.21806 0.16649 1.17426 0.81435 0.72468 0.69583 0.90839 0.91168 0.88131 0.21489 0.22193 0.16251 1.17442 0.81417 0.74779 0.62303 0.66108 0.94070 0.97769 0.02463 0.09150 0.23414 1.17432 0.81425 0.72569 0.62587 0.90326 0.84370 0.90031 0.16977 0.03658 0.16871 1.17431 0.81429 0.72454 0.60796 0.90307 0.85417 0.89264 0.17136 0.04687 0.15751 1.17424 0.81424 0.72585 0.66074 0.83747 0.91611 0.93585 0.08709 0.14142 0.19973 1.17426 0.81437 0.72480 0.68574 0.91561 0.88330 0.90094 0.22665 0.16689 0.20148 1.17462 0.81381 0.76700 0.28825 0.95852 0.80490 0.73886 -0.06756 0.18648 0.15258 1.17454 0.81396 0.79887 0.22623 0.90116 0.81527 0.75992 0.08897 0.06690 0.17342 1.17437 0.81379 0.74347 0.36670 0.94053 0.82324 0.82956 0.09735 0.20919 0.21156 0.51748 0.27631 0.51262 0.27231 0.51268 0.27217 0.51310 0.30331 0.51204 0.26692 0.51088 0.27461 0.51147 0.27673 0.51104 0.27331 0.51143 0.27686 0.51088 0.27475 0.51104 0.27324 0.51421 0.24520 0.51440 0.24583 0.51270 0.27745 0.51336 0.28550 0.51398 0.29580 0.51383 0.28866 0.50456 0.25938 0.50607 0.24948 0.51051 0.27564 0.51136 0.27265 0.51085 0.27986 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 28 29 30 31 32 33 34 35 36 37 O O C C 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 H H H H H H H H -0.251231 -0.230114 -0.034490 -0.411231 -0.344765 -0.710282 -0.709826 -0.289154 -0.362473 -0.346702 -0.492749 -0.694028 0.182535 0.180767 -0.209767 0.206205 0.215068 0.215153 0.183593 0.221040 0.214511 0.211800 0.215646 0.211712 0.214368 0.215718 0.240584 0.239761 0.209847 0.201142 0.190219 0.197511 0.236057 0.244447 0.213847 0.215990 0.209290 0.00000 5.90561020e-01 9.55867495e-01 -5.78445401e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5011 2.4296 -0.1470 2.8597 -73.2807 -102.0851 -92.2088 -9.4831 0.6998 0.2137 15.9108 -12.8935 -3.0173 -9.4831 0.6998 0.2137 27.4239 4.2466 -4.5465 22.3124 -15.9245 0.1870 4.3892 -11.3400 -5.5222 -1.7101 -7197.1842 -1855.1476 -349.6710 -183.0998 -37.0688 -132.0934 -22.3964 -50.4052 -24.5855 -1510.7186 -1325.2216 -345.1383 -12.0791 -23.9478 -21.7700 0 -658.0925832 8.263E-9 6.262E-6 11.8293015,-9.5860168,-2.2432847,-7.0504426,0.5202524,0.1589057 C01 [X(C13H22O2)] 0.590561 0.9558675 -0.0578445 @ -0.000027088 0.000010061 -0.000001807 -0.000005729 -0.000014884 -0.000001791 0.000000764 0.000005210 -0.000005827 0.000005110 -0.000002949 0.000003031 0.000002936 -0.000001272 -0.000003553 -0.000000315 0.000003654 -0.000000690 -0.000006547 -0.000001491 0.000008716 0.000022127 0.000005341 -0.000001795 0.000000043 0.000002374 -0.000000415 -0.000001653 0.000002550 0.000002411 -0.000002136 -0.000000458 -0.000002543 0.000000329 -0.000002547 -0.000004140 -0.000019745 0.000002544 -0.000000104 0.000036476 0.000014146 0.000002578 0.000002845 -0.000011257 0.000001168 0.000003193 -0.000003663 0.000001133 -0.000005009 0.000000320 -0.000000457 -0.000001635 -0.000003835 0.000003294 -0.000001867 0.000001113 -0.000003612 0.000002348 0.000000547 0.000000184 0.000001756 -0.000000642 0.000002780 0.000002354 0.000001544 0.000005029 -0.000005874 -0.000004292 0.000001989 -0.000000201 0.000000694 -0.000000504 0.000004383 -0.000002653 0.000002220 -0.000000929 -0.000002730 -0.000000103 -0.000000404 0.000000204 -0.000000124 -0.000001525 -0.000001093 0.000004493 0.000000811 0.000000209 0.000000517 -0.000003379 -0.000000402 -0.000002233 -0.000002738 0.000000694 -0.000002613 0.000000481 -0.000000221 0.000000079 0.000000191 0.000001370 -0.000002774 0.000000085 0.000002791 -0.000000577 0.000002815 0.000000279 -0.000000742 -0.000001227 -0.000002029 0.000000209 -0.000001047 0.000000772 -0.000003428 188.13789999999995 AuxInfo=1/0/N:12,6,7,10,5,9,11,13,15,4,8,3,14,2,1/E:(2,3)/CRV:8.2,9.2,13.3,14.1/rA:37OO1CCCCCCCCCCC2C3C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s3;s1s4;s5;s5;s9;s10;s11;s1s2;s13s14;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000110542 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:12,6,7,10,5,9,11,13,15,4,8,3,14,2,1/E:(2,3)/CRV:8.2,9.2,13.3,14.1/rA:37OO1CCCCCCCCCCC2C3C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s3;s1s4;s5;s5;s9;s10;s11;s1s2;s13s14;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15737.inp" -scrdir="/scratch/" chk=000110542-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000110542 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 16 16 12 12 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 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 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 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 0 1 1 1 1 1 1 1 1 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 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| 0.000144 0.000026 0.089126 0.028436 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.448351e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 918.8716488408 194 448 194 58 58 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 37 37 37 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 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:12,6,7,10,5,9,11,13,15,4,8,3,14,2,1/E:(2,3)/CRV:8.2,9.2,13.3,14.1/rA:37OO1CCCCCCCCCCC2C3C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s3;s1s4;s5;s5;s9;s10;s11;s1s2;s13s14;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340257 0.000000 3.852424 5.270373 0.000000 2.420188 4.239714 1.556628 0.000000 5.186896 6.296837 8.446892 6.903621 0.000000 4.478043 5.517673 1.549179 2.581553 9.266315 0.000000 4.473577 5.485691 1.549186 2.581335 9.156910 2.554299 0.000000 1.497266 2.745440 2.589942 1.529934 6.635463 3.144580 3.141365 0.000000 5.364999 5.992799 8.941096 7.387698 1.543682 9.560536 9.681953 6.856748 0.000000 6.218194 7.595127 9.104548 7.608851 1.545766 9.914229 9.953985 7.589795 2.572493 0.000000 4.872506 4.950173 8.673377 7.151560 2.593717 9.260520 9.238494 6.338446 1.556871 3.971748 0.000000 6.588362 8.248912 8.995626 7.589264 2.572988 9.968730 9.788432 7.825643 3.951619 1.543938 5.166690 0.000000 3.468360 3.533210 7.309020 5.818997 3.116875 7.868678 7.845183 4.905216 2.534216 4.540138 1.470605 5.524793 0.000000 1.400028 1.257876 5.019809 3.719171 5.152139 5.467486 5.446279 2.446938 4.992331 6.398782 4.145609 7.013278 2.675240 0.000000 2.342150 2.402364 6.191122 4.751550 3.934201 6.716181 6.695244 3.717108 3.614333 5.279074 2.706300 6.074715 1.235803 1.441050 0.000000 4.563880 6.236179 1.110102 2.143730 8.699910 2.158227 2.158499 3.498777 9.332994 9.194088 9.226907 8.929487 7.933844 5.843972 6.891221 0.000000 2.614327 4.605255 2.188623 1.107276 6.493947 3.527925 2.811782 2.153778 7.176011 7.180072 6.996521 6.989217 5.744426 3.933336 4.778523 2.451393 0.000000 2.617653 4.628810 2.188605 1.107283 6.601377 2.810185 3.527909 2.154424 7.061290 7.142554 7.015631 7.166031 5.765286 3.951324 4.797088 2.452838 1.779188 0.000000 5.650404 6.622917 8.905121 7.381107 1.110356 9.837410 9.456513 7.077667 2.180907 2.180947 2.825169 2.801190 3.462687 5.539485 4.317442 9.169812 6.854734 7.218603 0.000000 4.180701 5.525807 7.345556 5.806033 1.108235 8.197785 8.059834 5.594696 2.177991 2.180334 2.822925 2.802355 2.778217 4.321370 3.279876 7.599325 5.386597 5.529969 1.777330 0.000000 5.554538 6.517738 2.198231 3.536781 10.317631 1.105679 2.817731 4.182800 10.650732 10.925690 10.359747 10.909159 8.964607 6.534845 7.805245 2.475256 4.359536 3.784678 10.875097 9.240562 0.000000 4.305360 4.875222 2.210574 2.924241 9.334959 1.106299 2.812361 2.914260 9.480121 10.118448 9.020275 10.309006 7.588215 5.052931 6.392298 3.096364 3.930077 3.282704 9.886704 8.293683 1.781469 0.000000 4.521101 5.727285 2.206527 2.791041 8.999556 1.106243 3.524258 3.425520 9.249711 9.529550 9.083275 9.636870 7.753173 5.544338 6.669617 2.535561 3.793095 2.566548 9.674362 7.963557 1.787996 1.788902 0.000000 4.297186 4.835166 2.210664 2.921818 9.219600 2.814622 1.106377 2.907909 9.601718 10.154519 8.993172 10.126503 7.559422 5.025994 6.366065 3.096775 3.282063 3.927442 9.493858 8.149930 3.174684 2.619804 3.832227 0.000000 5.550311 6.488059 2.198115 3.536794 10.217472 2.815476 1.105664 4.179219 10.763310 10.964078 10.339309 10.741622 8.942984 6.515509 7.786063 2.477041 3.787060 4.359897 10.522587 9.115693 2.627239 3.167837 3.835487 1.781718 0.000000 4.516835 5.678438 2.206342 2.792309 8.807921 3.524151 1.106216 3.423669 9.466984 9.602491 9.048229 9.315872 7.715840 5.512258 6.637122 2.534049 2.569870 3.794901 9.001741 7.720703 3.836082 3.831534 4.383308 1.788770 1.788189 0.000000 2.119302 2.660681 2.900589 2.208782 7.113163 3.577836 2.865022 1.104407 7.349669 8.185932 6.659184 8.379204 5.214834 2.683052 4.015062 3.878733 2.535795 3.100594 7.406869 6.093423 4.478356 3.206541 4.128326 2.357654 3.913798 3.030865 0.000000 2.119682 2.699960 2.902295 2.208074 7.207513 2.870644 3.576995 1.104531 7.232547 8.148298 6.675280 8.523817 5.233974 2.706304 4.033492 3.880687 3.099568 2.533680 7.742601 6.216900 3.920524 2.367181 3.034024 3.203366 4.476683 4.128544 1.790489 0.000000 5.238927 5.948045 8.702960 7.175008 2.181762 9.178936 9.587570 6.682955 1.107365 2.802826 2.184927 4.243171 2.788414 4.945074 3.680977 9.080964 7.099070 6.711946 3.097186 2.537990 10.266525 9.111613 8.758353 9.529621 10.644118 9.482769 7.312122 6.930003 0.000000 6.462887 6.964618 10.047322 8.493296 2.182603 10.662594 10.778958 7.956202 1.108510 2.814938 2.170204 4.251176 3.455814 6.025746 4.615816 10.425655 8.261557 8.155322 2.531118 3.095309 11.753254 10.574378 10.334212 10.690692 11.862314 10.542370 8.426067 8.316836 1.779649 0.000000 7.189287 8.389646 10.192798 8.686114 2.181251 10.979297 11.026790 8.598283 2.799673 1.109498 4.256213 2.182150 5.117971 7.238975 6.014580 10.299642 8.265869 8.222489 2.537200 3.095393 12.001291 11.150158 10.581541 11.194172 12.047222 10.668141 9.169596 9.125687 3.121766 2.585562 0.000000 6.099142 7.550813 8.859725 7.391344 2.177493 9.535859 9.851304 7.422373 2.797440 1.109143 4.253174 2.181354 4.679776 6.352498 5.316385 8.927128 7.092088 6.786139 3.093814 2.530624 10.540624 9.763278 9.042617 10.075619 10.836199 9.607321 8.141741 7.870428 2.570494 3.141071 1.775628 0.000000 5.369441 5.359415 9.128736 7.622025 2.829250 9.838854 9.544044 6.806282 2.189877 4.267004 1.109403 5.294581 2.105374 4.620956 3.239850 9.680852 7.342592 7.607683 2.606808 3.156133 10.922241 9.595658 9.758959 9.281299 10.649573 9.246522 6.978131 7.254323 3.098740 2.516631 4.454548 4.794029 0.000000 5.512429 5.223023 9.346238 7.857442 3.540112 9.793242 9.927679 6.924394 2.196828 4.764477 1.108242 6.084685 2.108097 4.611601 3.241935 9.962445 7.818012 7.697567 3.809482 3.850179 10.896360 9.463748 9.583707 9.602521 11.020339 9.821868 7.246863 7.112014 2.537996 2.459476 4.896919 4.928227 1.775104 0.000000 5.860394 7.712167 7.987559 6.627052 2.835624 9.001796 8.789617 6.992381 4.272711 2.197005 5.322732 1.106226 5.379790 6.463111 5.710713 7.873049 5.993736 6.210984 3.158937 2.612157 9.912199 9.398051 8.693206 9.186135 9.716178 8.313601 7.561580 7.731806 4.466771 4.813022 3.107747 2.546742 5.513545 6.306294 0.000000 7.483785 9.223818 9.666781 8.316438 3.536883 10.605354 10.536928 8.669252 4.770093 2.203700 6.105166 1.105478 6.514730 7.977282 7.064135 9.505707 7.736296 7.802989 3.818882 3.817393 11.509830 11.016248 10.201330 10.945034 11.446960 10.080141 9.283548 9.335209 4.928644 4.942188 2.530446 2.528199 6.282777 6.953591 1.787536 0.000000 6.996759 8.543272 9.453983 8.055150 2.841957 10.528608 10.098547 8.239182 4.277515 2.198548 5.329131 1.106435 5.771071 7.344424 6.373097 9.410019 7.354101 7.764202 2.616918 3.168558 11.463126 10.841626 10.294495 10.409768 11.059635 9.528141 8.667389 9.015863 4.809820 4.471368 2.547914 3.108164 5.223589 6.285550 1.785577 1.787203 0.000000 C13H22O2 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 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:12,6,7,10,5,9,11,13,15,4,8,3,14,2,1/E:(2,3)/CRV:8.2,9.2,13.3,14.1/rA:37OO1CCCCCCCCCCC2C3C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s3;s1s4;s5;s5;s9;s10;s11;s1s2;s13s14;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7423994 0.1853002 0.1554512 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= 9045 NPrTT= 44932 LenC2= 7611 LenP2D= 23777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.59D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 183 183 183 183 183 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -657.685829411983 -657.677964681251 0.007864730732 -657.895419689415 -0.217455008164 -657.078816203680 0.816603485735 -658.027215387838 -0.948399184158 -658.077320803832 -0.050105415994 -658.090929244475 -0.013608440644 -658.092374963454 -0.001445718979 -658.092580362603 -0.000205399149 -658.092583936207 -0.000003573604 -658.092574256420 0.000009679787 -658.092574350555 -0.000000094135 -658.092574358494 -0.000000007939 -658.092574403621 -0.000000045127 -658.092574416677 -0.000000013056 -658.092574417840 -0.000000001163 -658.092574417886 -0.000000000046 -658.092574417896 -0.000000000010 -658.092574418 18 6.545738344734e+02 -3.369269747699e+03 1.137731689967e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739986. IVT= 134576 IEndB= 134576 NGot= 2818572288 MDV= 2639539643 LenX= 2639539643 LenY= 2639501566 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= 18915 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 2818571720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182616196. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 7.89D-15 1.00D-09 XBig12= 2.82D+02 1.10D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.89D-15 1.00D-09 XBig12= 2.35D+02 4.03D+00. 111 vectors produced by pass 2 Test12= 7.89D-15 1.00D-09 XBig12= 9.59D-01 8.83D-02. 111 vectors produced by pass 3 Test12= 7.89D-15 1.00D-09 XBig12= 2.49D-04 1.40D-03. 49 vectors produced by pass 4 Test12= 7.89D-15 1.00D-09 XBig12= 2.73D-08 1.51D-05. 3 vectors produced by pass 5 Test12= 7.89D-15 1.00D-09 XBig12= 1.76D-12 2.60D-07. 2 vectors produced by pass 6 Test12= 7.89D-15 1.00D-09 XBig12= 6.52D-16 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 498 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.089 5.754 141.859 -0.951 0.487 112.152 326.186 -3.109 227.363 -0.395 4.685 177.066 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1267.900S Wed Aug 9 21:29:05 2017 -18.80197 -18.75855 -10.03929 -9.94805 -9.93307 -9.93286 -9.91824 -9.90808 -9.90571 -9.89586 -9.89168 -9.89082 -9.88328 -9.88322 -9.88084 -1.00239 -0.92514 -0.74822 -0.73842 -0.71121 -0.68996 -0.66607 -0.62897 -0.61445 -0.59704 -0.56015 -0.54434 -0.51835 -0.49571 -0.47773 -0.44257 -0.43420 -0.41374 -0.41098 -0.40422 -0.39350 -0.38578 -0.38196 -0.37987 -0.36344 -0.35618 -0.35205 -0.34837 -0.33265 -0.32570 -0.31058 -0.30774 -0.30360 -0.29127 -0.28859 -0.28579 -0.28478 -0.27928 -0.27665 -0.25207 -0.25133 -0.24624 -0.22248 -0.07644 -0.00670 0.05476 0.06669 0.07725 0.08172 0.09606 0.10007 0.10486 0.10548 0.11983 0.12622 0.13506 0.13663 0.13815 0.14459 0.14587 0.14705 0.15092 0.15394 0.15730 0.17159 0.17354 0.17840 0.18382 0.18738 0.19353 0.19434 0.19681 0.20055 0.20641 0.21479 0.21561 0.22387 0.22700 0.23988 0.24159 0.24819 0.25853 0.26783 0.27066 0.28056 0.28475 0.28564 0.28798 0.29369 0.29606 0.30783 0.32243 0.32705 0.33459 0.34171 0.34672 0.35011 0.36026 0.37758 0.38952 0.39315 0.40944 0.42600 0.42968 0.43237 0.44397 0.44660 0.45458 0.46181 0.47373 0.48195 0.50460 0.50802 0.51192 0.52574 0.56371 0.57918 0.60686 0.64525 0.67172 0.70160 0.73552 0.74542 0.79176 0.83524 0.83938 0.85553 0.87359 0.88907 0.89946 0.92075 0.93208 0.94469 0.94803 0.97042 0.98319 0.99194 0.99748 1.01864 1.02833 1.05026 1.05529 1.05848 1.08093 1.08844 1.09625 1.11085 1.11598 1.13002 1.13577 1.13619 1.15734 1.18372 1.18882 1.20492 1.23752 1.26987 1.27255 1.32095 1.32238 1.37246 1.42253 1.66731 1.74626 22.31459 22.47790 22.50477 22.54760 22.56075 22.60407 22.62611 22.63157 22.64758 22.65541 22.66615 22.66906 22.81760 41.51460 41.54240 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 28 29 30 31 32 33 34 35 36 37 O O C C 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 H H H H H H H H -0.251227 -0.230114 -0.034342 -0.411279 -0.344741 -0.710331 -0.709848 -0.289175 -0.362486 -0.346703 -0.492724 -0.694016 0.182505 0.180743 -0.209738 0.206180 0.215084 0.215169 0.183585 0.221034 0.214515 0.211800 0.215648 0.211705 0.214363 0.215715 0.240580 0.239766 0.209845 0.201140 0.190221 0.197508 0.236055 0.244447 0.213842 0.215985 0.209288 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 15 O O C C C C C C C C C C C C C -0.251227 -0.230114 0.171838 0.018974 0.059878 -0.068368 -0.068065 0.191171 0.048499 0.041026 -0.012222 -0.054900 0.182505 0.180743 -0.209738 0.00000 -6.12201704e-01 9.39160809e-01 9.43480610e-02 2.05088599e+02 5.75385067e+00 1.41859406e+02 -9.51497690e-01 4.87004536e-01 1.12151791e+02 -11.1452 -0.0008 -0.0004 -0.0002 4.6144 8.9160 12.8784 20.3186 23.3493 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 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|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 -6.9044 19.9668 23.1077 43.2876 60.0174 67.7199 99.1667 105.8724 109.9143 131.4708 167.2388 179.9140 218.0808 223.8239 228.0534 238.1279 241.7689 299.5528 332.1800 356.3128 370.2434 377.0402 384.6957 430.5482 526.8649 558.0580 588.4131 703.4088 731.3231 751.6860 777.7395 784.8086 810.7264 833.7940 881.9760 909.7799 913.7086 924.8744 950.5069 964.6454 970.8283 985.4995 1017.9415 1026.4861 1056.2166 1081.6817 1105.9882 1109.5707 1140.5199 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