Gaussian 09 GINC-KIMIK2027 CBGUSER 000024851 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.1033999999999 0 1 AuxInfo=1/0/N:15,16,11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:32OOOOOOCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3s5;s4s6s9;s1s7;s2s8;s3s7;s4s8;s5;s6s15;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23724.inp" -scrdir="/scratch/" chk=000024851.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000024851 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 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 (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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 15 16 16 7 11 8 12 9 13 10 14 9 15 10 16 11 13 17 12 14 18 10 19 20 21 22 23 24 25 26 27 28 16 29 30 31 32 1.4297 1.4335 1.4296 1.4335 1.4248 1.4196 1.4248 1.4197 1.4311 1.4272 1.4311 1.4272 1.4963 1.4901 1.0801 1.4964 1.4901 1.0809 1.5303 1.0968 1.0969 1.0824 1.0822 1.0823 1.0822 1.0963 1.096 1.097 1.0954 1.516 1.094 1.0955 1.0941 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 9 10 1 1 11 11 13 2 2 12 12 14 3 3 3 5 5 10 4 4 4 6 6 9 1 1 7 7 21 2 2 8 8 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 16 16 29 6 6 6 15 15 31 3 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 15 16 13 17 13 17 17 14 18 14 18 18 5 10 19 10 19 19 6 9 20 9 20 20 21 22 21 22 22 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 16 29 30 29 30 30 15 31 32 31 32 32 111.3848 111.3896 112.0288 112.0245 113.4519 119.2901 120.0128 119.0178 114.732 114.2822 119.0521 120.8912 118.5468 114.1568 112.1354 109.2249 108.6338 110.6988 107.0291 109.0343 112.1261 109.2295 108.6591 110.7035 107.0339 109.0038 117.4232 117.4557 118.1484 119.1736 114.7782 117.4261 117.4523 118.1666 119.0969 114.8182 109.5121 109.6712 110.5705 109.0923 109.9181 108.047 109.5177 109.2689 110.9818 110.5765 108.3449 108.14 109.7334 108.0703 109.3804 110.4478 111.1531 107.9838 109.7293 108.0768 109.3818 110.4383 111.1469 107.9963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D64 D65 D66 D67 D68 13 13 13 9 9 9 14 14 14 10 10 10 15 15 15 9 9 9 16 16 16 10 10 10 13 13 17 17 1 1 1 11 11 11 17 17 17 14 14 18 18 2 2 2 12 12 12 18 18 18 3 3 3 5 5 5 19 19 19 5 5 5 29 29 29 30 30 30 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 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 9 9 9 13 13 13 10 10 10 14 14 14 9 9 9 15 15 15 10 10 10 16 16 16 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 5 10 19 7 25 26 6 9 20 8 27 28 3 10 19 16 29 30 4 9 20 15 31 32 21 22 21 22 3 25 26 3 25 26 3 25 26 23 24 23 24 4 27 28 4 27 28 4 27 28 4 6 20 4 6 20 4 6 20 6 31 32 6 31 32 6 31 32 -56.9082 -179.9991 61.1789 -179.9984 -60.3151 58.7342 -56.9042 -179.998 61.1994 -179.9962 -58.7357 60.4279 -66.8841 55.372 174.0805 -58.2602 -178.754 63.9203 -66.8747 55.3841 174.0613 -58.2676 -178.7514 63.9034 152.7876 5.3209 1.9847 -145.482 -126.4479 113.5141 -4.7873 -60.3384 179.6236 61.3222 91.6494 -28.3886 -146.69 -152.187 -4.7418 -1.9187 145.5265 126.3457 5.8782 -112.4709 59.6588 -60.8087 -179.1578 -91.8218 147.7107 29.3616 -164.9966 71.067 -46.4088 71.0616 -52.8747 -170.3505 -46.4242 -170.3605 72.1637 58.6954 177.7363 -62.418 177.7367 -63.2225 56.6233 -62.4231 56.6178 176.4635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 192 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7308 LenP2D= 23931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.95D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 57 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00177 0.00283 0.00399 0.00757 0.00972 0.01079 0.01432 0.01764 0.02238 0.02408 0.02814 0.03123 0.04184 0.04392 0.04429 0.04512 0.05343 0.05578 0.05685 0.05716 0.05800 0.05902 0.06011 0.06297 0.06489 0.08020 0.08521 0.09006 0.09419 0.10427 0.10681 0.11126 0.11401 0.11531 0.12116 0.12203 0.12967 0.13500 0.13744 0.14416 0.15269 0.15701 0.15904 0.15966 0.16056 0.16429 0.17375 0.19005 0.20009 0.20248 0.20753 0.22030 0.23077 0.24197 0.24707 0.26035 0.26643 0.29158 0.30129 0.31347 0.31597 0.32478 0.33455 0.33751 0.34045 0.34088 0.34145 0.34169 0.34200 0.34314 0.34363 0.34429 0.34766 0.34976 0.35368 0.35670 0.35714 0.35772 0.35815 0.35908 0.36548 0.37400 0.38081 0.38835 0.38963 0.40245 0.40426 0.41028 0.42180 RFO step: Lambda=-1.61745096D-07. 1 2 3 0.00156669 0.00000160 0.00000000 0.00000071 0.00000005 0.00000005 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 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 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 2.85797 2.85886 2.85765 2.86038 2.75185 2.79556 2.75446 2.79726 2.75378 2.80717 2.75326 2.80703 2.82696 2.85697 2.07342 2.82642 2.85688 2.07373 2.92449 2.09109 2.09032 2.07156 2.07351 2.07156 2.07346 2.09916 2.09023 2.09671 2.09167 2.88457 2.08232 2.09185 2.08219 2.09139 1.96695 1.96738 1.96368 1.96343 1.99370 1.99143 2.11430 2.06895 2.01986 1.99564 1.99264 2.11756 2.06876 2.01591 1.95736 1.84023 1.94559 1.98537 1.81522 1.92277 1.95761 1.83912 1.94808 1.98516 1.81570 1.92096 2.00464 2.00094 2.08574 2.07816 2.02501 2.00430 2.00163 2.08623 2.07783 2.02483 1.86028 1.91265 1.93097 1.93179 1.93584 1.89248 1.86083 1.92267 1.91580 1.92841 1.93585 1.90021 1.90441 1.83109 1.91526 1.95790 1.92778 1.92480 1.90394 1.83180 1.91486 1.95804 1.92771 1.92490 -1.12064 2.99304 0.90674 -3.05034 -0.95922 1.12664 -1.12797 2.98658 0.90180 2.96817 -1.22210 0.87014 -1.24799 0.83848 2.93052 -1.01436 -3.11543 1.10008 -1.24476 0.84029 2.93031 -1.01605 -3.11744 1.09776 2.69617 0.02507 -0.00840 -2.67950 -2.87882 1.32568 -0.77573 -1.67772 2.52678 0.42536 1.03843 -1.04026 3.14151 -2.69562 -0.02458 0.00570 2.67674 2.85963 0.77043 -1.33848 1.65585 -0.43335 -2.54227 -1.05797 3.13602 1.02710 -2.72801 1.40400 -0.62532 1.40339 -0.74778 -2.77710 -0.62667 -2.77784 1.47603 1.08782 3.10980 -1.01814 3.10913 -1.15208 1.00317 -1.01898 1.00300 -3.12494 0.00000 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00005 -0.00005 0.00000 0.00003 -0.00002 0.00001 -0.00001 -0.00010 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00004 0.00002 0.00003 0.00001 0.00002 0.00000 0.00002 0.00003 0.00000 0.00001 0.00000 0.00002 0.00004 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00001 0.00004 0.00001 -0.00004 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00003 -0.00003 0.00003 -0.00002 0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00005 0.00000 0.00001 -0.00003 -0.00005 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00004 0.00000 -0.00001 0.00002 0.00001 -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 -0.00001 0.00001 0.00005 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00003 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00004 0.00011 0.00001 0.00003 0.00006 -0.00010 -0.00005 -0.00023 0.00007 0.00008 0.00009 0.00006 -0.00008 -0.00009 0.00003 -0.00004 0.00002 0.00001 -0.00010 -0.00001 0.00003 0.00002 0.00006 0.00002 0.00004 0.00003 0.00005 0.00003 0.00005 0.00001 0.00001 0.00000 0.00001 0.00002 0.00025 0.00001 -0.00021 -0.00019 0.00011 0.00006 0.00021 0.00010 -0.00034 -0.00008 0.00000 0.00019 0.00019 -0.00026 0.00005 0.00008 -0.00017 -0.00004 0.00000 0.00007 -0.00007 0.00014 -0.00021 0.00006 -0.00013 0.00019 -0.00004 0.00007 0.00005 0.00007 -0.00009 -0.00012 0.00004 0.00010 0.00008 -0.00009 0.00010 0.00015 0.00005 -0.00031 -0.00006 0.00007 -0.00001 0.00017 0.00012 0.00007 -0.00017 -0.00016 0.00002 0.00014 -0.00005 -0.00009 0.00006 -0.00007 0.00007 0.00006 -0.00001 -0.00011 0.00006 -0.00007 0.00007 0.00003 -0.00001 0.00031 0.00008 0.00029 0.00041 0.00028 0.00007 0.00157 0.00174 0.00172 0.00021 0.00032 0.00039 -0.00016 -0.00014 -0.00011 -0.00007 0.00011 0.00030 0.00007 0.00014 0.00019 0.00000 -0.00003 0.00014 0.00011 -0.00199 -0.00206 -0.00191 -0.00180 -0.00188 -0.00172 -0.00184 -0.00191 -0.00175 -0.00036 -0.00019 -0.00011 0.00006 0.00140 0.00117 0.00145 0.00137 0.00114 0.00141 0.00102 0.00079 0.00107 -0.00026 -0.00032 -0.00032 -0.00036 -0.00041 -0.00042 -0.00038 -0.00043 -0.00044 0.00009 0.00014 0.00002 0.00022 0.00027 0.00015 0.00011 0.00016 0.00003 -0.00008 -0.00005 -0.00012 -0.00012 -0.00012 -0.00012 -0.00003 -0.00007 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00017 0.00001 0.00001 -0.00001 0.00004 0.00005 -0.00003 0.00001 0.00005 0.00006 0.00004 0.00007 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00004 0.00000 0.00006 -0.00001 0.00016 -0.00024 -0.00018 0.00023 -0.00007 -0.00016 0.00002 0.00003 -0.00014 0.00004 0.00017 0.00005 -0.00012 -0.00007 0.00002 -0.00009 0.00005 0.00017 -0.00009 -0.00007 -0.00020 0.00000 0.00017 -0.00003 0.00013 0.00001 0.00003 -0.00004 0.00015 -0.00009 0.00002 0.00001 0.00002 0.00002 -0.00003 0.00016 0.00003 0.00013 0.00003 -0.00024 -0.00009 0.00015 -0.00003 0.00012 0.00003 -0.00033 0.00006 -0.00013 0.00033 -0.00004 0.00012 -0.00012 -0.00014 -0.00013 0.00017 -0.00002 0.00015 -0.00004 -0.00013 0.00055 0.00052 0.00066 0.00075 0.00089 0.00087 0.00097 0.00094 0.00090 -0.00323 -0.00312 -0.00299 -0.00005 -0.00003 -0.00001 -0.00047 -0.00073 -0.00072 -0.00007 -0.00026 -0.00002 -0.00018 -0.00039 -0.00033 -0.00037 -0.00040 -0.00012 -0.00015 0.00163 0.00149 0.00174 0.00169 0.00155 0.00181 0.00145 0.00130 0.00156 -0.00026 -0.00025 -0.00002 0.00000 -0.00057 -0.00064 -0.00052 -0.00052 -0.00059 -0.00047 -0.00080 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0.00116 0.00139 0.00122 0.00097 -0.00166 -0.00138 -0.00128 0.00016 0.00029 0.00038 -0.00063 -0.00087 -0.00083 -0.00013 -0.00014 0.00028 -0.00011 -0.00025 -0.00014 -0.00037 -0.00043 0.00002 -0.00004 -0.00036 -0.00058 -0.00016 -0.00011 -0.00033 0.00009 -0.00039 -0.00061 -0.00019 -0.00063 -0.00044 -0.00013 0.00006 0.00083 0.00052 0.00092 0.00085 0.00055 0.00095 0.00022 -0.00008 0.00032 -0.00013 -0.00007 -0.00024 -0.00018 -0.00012 -0.00029 -0.00039 -0.00033 -0.00049 0.00078 0.00105 0.00084 0.00131 0.00157 0.00137 0.00100 0.00127 0.00107 2.85785 2.85892 2.85754 2.86029 2.75179 2.79534 2.75438 2.79696 2.75382 2.80728 2.75335 2.80708 2.82689 2.85671 2.07346 2.82639 2.85689 2.07378 2.92444 2.09105 2.09036 2.07163 2.07363 2.07162 2.07357 2.09920 2.09028 2.09673 2.09173 2.88460 2.08232 2.09189 2.08220 2.09148 1.96719 1.96754 1.96324 1.96306 1.99404 1.99142 2.11436 2.06908 2.01956 1.99542 1.99268 2.11793 2.06901 2.01553 1.95734 1.84033 1.94533 1.98538 1.81539 1.92276 1.95747 1.83906 1.94788 1.98539 1.81555 1.92128 2.00461 2.00103 2.08575 2.07837 2.02482 2.00420 2.00167 2.08634 2.07794 2.02471 1.86054 1.91282 1.93115 1.93152 1.93553 1.89245 1.86097 1.92280 1.91604 1.92851 1.93535 1.90011 1.90430 1.83155 1.91517 1.95793 1.92772 1.92458 1.90388 1.83203 1.91483 1.95808 1.92773 1.92471 -1.12003 2.99359 0.90739 -3.04928 -0.95825 1.12780 -1.12659 2.98780 0.90277 2.96651 -1.22348 0.86886 -1.24783 0.83877 2.93090 -1.01499 -3.11630 1.09925 -1.24490 0.84014 2.93059 -1.01616 -3.11769 1.09762 2.69580 0.02465 -0.00838 -2.67954 -2.87918 1.32510 -0.77590 -1.67784 2.52645 0.42545 1.03803 -1.04087 3.14132 -2.69625 -0.02502 0.00557 2.67680 2.86046 0.77096 -1.33756 1.65670 -0.43281 -2.54132 -1.05774 3.13594 1.02742 -2.72815 1.40393 -0.62556 1.40321 -0.74790 -2.77738 -0.62706 -2.77817 1.47553 1.08860 3.11085 -1.01730 3.11044 -1.15050 1.00454 -1.01798 1.00427 -3.12388 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000020 0.006680 0.001566 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.173296e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 15 16 16 7 11 8 12 9 13 10 14 9 15 10 16 11 13 17 12 14 18 10 19 20 21 22 23 24 25 26 27 28 16 29 30 31 32 1.5124 1.5128 1.5122 1.5136 1.4562 1.4793 1.4576 1.4802 1.4572 1.4855 1.457 1.4854 1.496 1.5118 1.0972 1.4957 1.5118 1.0974 1.5476 1.1066 1.1061 1.0962 1.0973 1.0962 1.0972 1.1108 1.1061 1.1095 1.1069 1.5265 1.1019 1.107 1.1018 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 9 10 1 1 11 11 13 2 2 12 12 14 3 3 3 5 5 10 4 4 4 6 6 9 1 1 7 7 21 2 2 8 8 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 16 16 29 6 6 6 15 15 31 3 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 15 16 13 17 13 17 17 14 18 14 18 18 5 10 19 10 19 19 6 9 20 9 20 20 21 22 21 22 22 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 16 29 30 29 30 30 15 31 32 31 32 32 112.6981 112.7225 112.5109 112.496 114.2308 114.1007 121.1405 118.5423 115.7295 114.3416 114.1696 121.3275 118.5315 115.5034 112.1485 105.4376 111.474 113.7531 104.0044 110.1668 112.1626 105.3736 111.617 113.7412 104.0322 110.0627 114.8573 114.6452 119.5038 119.0697 116.0243 114.8377 114.685 119.5321 119.0509 116.0144 106.586 109.5865 110.6367 110.6837 110.9153 108.4309 106.6176 110.161 109.7671 110.4898 110.9163 108.8743 109.1145 104.9136 109.7365 112.1794 110.4539 110.2829 109.0879 104.9544 109.7134 112.1874 110.4495 110.2887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D63 D64 D65 D66 D67 13 13 13 9 9 9 14 14 14 10 10 10 15 15 15 9 9 9 16 16 16 10 10 10 13 13 17 17 1 1 1 11 11 11 17 17 17 14 14 18 18 2 2 2 12 12 12 18 18 18 3 3 3 5 5 5 19 19 19 5 5 5 29 29 29 30 30 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 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 9 9 9 13 13 13 10 10 10 14 14 14 9 9 9 15 15 15 10 10 10 16 16 16 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 5 10 19 7 25 26 6 9 20 8 27 28 3 10 19 16 29 30 4 9 20 15 31 32 21 22 21 22 3 25 26 3 25 26 3 25 26 23 24 23 24 4 27 28 4 27 28 4 27 28 4 6 20 4 6 20 4 6 20 6 31 32 6 31 32 6 31 -64.2082 171.4887 51.9526 -174.7714 -54.9593 64.5517 -64.6281 171.1184 51.6693 170.0637 -70.0212 49.8553 -71.5047 48.0414 167.9066 -58.1187 -178.5009 63.0302 -71.3197 48.1448 167.8947 -58.2154 -178.6161 62.8971 154.4794 1.4366 -0.4811 -153.5239 -164.9444 75.9558 -44.4463 -96.1265 144.7737 24.3716 59.4975 -59.6023 179.9955 -154.4478 -1.4085 0.3266 153.366 163.845 44.1424 -76.6894 94.8733 -24.8293 -145.6611 -60.617 179.6805 58.8486 -156.3036 80.4433 -35.8281 80.4085 -42.8445 -159.116 -35.9054 -159.1584 84.5701 62.3274 178.1783 -58.3351 178.14 -66.0091 57.4775 -58.3835 57.4674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1033999999999 AuxInfo=1/0/N:15,16,11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:32OOOOOOCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3s5;s4s6s9;s1s7;s2s8;s3s7;s4s8;s5;s6s15;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.369071 0.000000 3.466049 6.914350 0.000000 7.008343 3.474110 3.634597 0.000000 4.749631 6.374665 2.369555 2.951241 0.000000 5.934556 5.231761 2.951305 2.369376 2.807675 0.000000 1.429677 9.227813 2.376753 5.988659 4.159854 5.136466 0.000000 9.381746 1.429554 5.988734 2.376845 5.136488 4.159696 8.346764 0.000000 4.632032 5.817018 1.424793 2.409944 1.431129 2.436858 3.660334 4.783182 0.000000 5.807823 4.643759 2.409906 1.424755 2.436807 1.431107 4.783051 3.660393 1.530277 0.000000 1.433462 9.803909 3.018679 6.556104 4.699610 5.166935 1.496349 8.875829 4.351271 5.217573 0.000000 9.824283 1.433542 6.449121 3.028347 5.696161 5.214739 8.702705 1.496367 5.228235 4.364329 9.444817 0.000000 2.441354 8.071170 1.419616 4.744764 2.783865 4.234526 1.490139 7.113809 2.349551 3.693200 2.586543 7.435823 0.000000 8.155450 2.452756 4.744814 1.419669 4.234520 2.783728 7.113762 1.490100 3.693311 2.349630 7.532967 2.597893 5.987179 0.000000 4.885108 6.817794 2.896163 3.510624 1.427238 2.407504 4.537649 5.512502 2.370096 2.816718 4.616387 6.378792 3.454058 4.491181 0.000000 6.041400 5.821376 3.510910 2.895791 2.407572 1.427229 5.512812 4.537191 2.816824 2.370011 5.485615 5.652546 4.491453 3.453658 1.516006 0.000000 2.172890 9.474193 2.943863 6.421344 4.925245 5.784890 1.080079 8.723356 4.207725 5.261130 2.230153 8.943364 2.175731 7.513373 5.454136 6.331027 0.000000 9.804545 2.170843 6.521096 2.939284 5.332946 4.451942 8.880413 1.080864 5.256141 4.201347 9.334301 2.225576 7.602316 2.169537 5.549524 4.519363 9.356990 0.000000 5.036296 5.689914 2.057110 2.553114 2.042191 3.366735 3.966173 4.776276 1.096822 2.153964 4.949027 4.898960 2.600049 3.910195 3.293009 3.761939 4.307582 5.344847 0.000000 5.954121 4.654674 2.552474 2.057478 3.366532 2.042315 4.775475 3.966787 2.153653 1.096932 5.221976 4.534749 3.909494 2.600725 3.761792 3.293070 5.064049 4.698699 2.555937 0.000000 2.157652 10.434838 3.829412 7.323701 5.703541 5.857902 2.222313 9.593043 5.222059 5.943910 1.082363 10.162365 3.513013 8.203124 5.582915 6.314855 2.531119 10.103368 5.793924 5.788227 0.000000 2.157857 9.378987 2.875121 6.115395 4.250124 4.457656 2.233570 8.379701 4.058195 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0.000000 1.512844 10.575282 3.371783 6.960226 5.003972 5.916945 1.495962 9.341040 4.701116 5.673830 0.000000 10.216596 1.513649 6.754135 3.363223 6.228496 5.490311 8.908370 1.495679 5.600234 4.719756 10.106671 0.000000 2.539633 8.438195 1.479345 4.762666 2.952873 4.470609 1.511843 7.131863 2.443680 3.750141 2.619685 7.775687 0.000000 8.481151 2.541041 4.763133 1.480244 4.473390 2.959261 7.069279 1.511798 3.750821 2.445924 8.075791 2.621809 6.047172 0.000000 5.844739 7.089344 3.026315 3.660382 1.485493 2.453463 4.872930 5.679885 2.446997 2.882587 5.177770 6.877169 3.767787 4.787995 0.000000 6.994168 5.973489 3.661450 3.024973 2.453931 1.485415 5.823967 4.678844 2.882646 2.446491 6.229822 6.032532 4.783948 3.773009 1.526451 0.000000 2.201438 9.355166 2.715654 6.013808 4.961143 5.549432 1.097209 8.265041 4.065509 4.866643 2.238370 8.783894 2.220312 7.003033 5.538290 6.279502 0.000000 9.905759 2.202244 6.269847 2.722299 5.135946 4.337823 8.622258 1.097373 4.955698 4.039892 9.594738 2.238125 7.371938 2.217741 5.444424 4.435987 8.734382 0.000000 5.157096 6.027114 2.127163 2.459832 2.031861 3.431527 4.028779 4.668205 1.106556 2.190940 5.205274 5.225323 2.665711 3.863827 3.343457 3.775858 4.282311 4.896959 0.000000 6.074374 5.119508 2.458168 2.129816 3.430513 2.031705 4.592366 4.100513 2.189301 1.106148 5.567033 4.925621 3.863432 2.668045 3.775077 3.342947 4.453145 4.650185 2.698804 0.000000 2.210127 11.160220 4.118568 7.663915 5.934086 6.468292 2.248300 10.002889 5.523871 6.314358 1.096222 10.772557 3.571004 8.662503 5.984648 6.905841 2.560117 10.318294 6.072878 6.060862 0.000000 2.208409 10.636525 3.504364 6.949995 4.647915 5.725693 2.244312 9.336127 4.657986 5.670450 1.097253 10.214517 2.830943 8.114863 4.621119 5.792247 3.165939 9.468684 5.273581 5.750308 1.860419 0.000000 10.859062 2.210614 7.492567 4.111207 6.725897 6.311614 9.621068 2.248359 6.252545 5.537504 10.835278 1.096223 8.406930 3.572661 7.439783 6.669768 9.554353 2.560197 5.776327 5.857434 11.561743 10.905308 0.000000 9.838214 2.209582 6.525635 3.489152 6.366306 5.653500 8.527968 2.243826 5.522339 4.695633 9.803230 1.097227 7.498526 2.834176 7.131928 6.393416 8.288797 3.165231 5.058421 4.691040 10.422796 10.026216 1.860298 0.000000 2.943041 8.302327 2.127009 4.761662 3.288571 5.015919 2.169323 7.016995 2.666696 4.022980 3.473331 7.465162 1.110828 6.072816 4.414241 5.361033 2.585407 7.300405 2.406857 4.125332 4.389995 3.799118 8.019368 7.113055 0.000000 2.706062 8.891141 2.136663 5.134771 2.675439 4.691099 2.168658 7.499783 2.755259 4.177274 2.735145 8.239097 1.106102 6.502896 3.381881 4.658937 3.125041 7.583226 3.058906 4.527011 3.806785 2.535858 8.794147 8.086294 1.798423 0.000000 8.464182 2.700224 4.871485 2.134081 5.086728 3.495087 7.013945 2.165848 4.092889 2.796323 8.100895 2.733682 6.149124 1.109531 5.494493 4.575963 6.776378 3.122424 4.122127 2.569760 8.600487 8.284241 3.805867 2.536152 6.114637 6.770772 0.000000 8.758593 2.951863 4.995196 2.127088 4.674707 2.558043 7.324247 2.169210 4.096095 2.632800 8.168516 3.477052 6.381758 1.106865 4.637433 3.373987 7.297319 2.579195 4.473133 2.862494 8.691008 8.128466 4.391689 3.804736 6.587318 6.771248 1.802990 0.000000 6.365578 7.709905 3.973966 4.450242 2.064812 3.430886 5.591623 6.275393 3.350655 3.889304 5.759543 7.479927 4.459899 5.576292 1.101915 2.194133 6.370868 5.867526 4.084662 4.840458 6.612832 5.052151 7.923319 7.836624 5.057871 3.840971 6.382514 5.415963 0.000000 5.184192 7.809702 2.737024 4.314656 2.131350 2.697246 4.239574 6.457303 2.732875 3.222396 4.317320 7.640186 3.413375 5.386596 1.106962 2.176322 4.937416 6.339976 3.745009 3.864609 5.043326 3.713441 8.288006 7.789971 4.280298 3.036269 5.945129 5.172198 1.812530 0.000000 7.591889 6.525643 4.452596 3.972774 3.431263 2.065242 6.455812 5.363130 3.889757 3.350547 6.657045 6.792890 5.572951 4.465912 2.194180 1.101846 6.920024 5.072375 4.841452 4.084987 7.230288 6.135952 7.447873 7.206851 6.266587 5.396465 5.251871 3.828740 2.607337 2.530717 0.000000 7.727678 5.334641 4.313826 2.733159 2.697244 2.130805 6.572827 3.998130 3.221053 2.730847 7.108205 5.366505 5.381285 3.416810 2.176082 1.106718 7.014809 3.561681 3.864034 3.743162 7.849240 6.685618 5.884762 5.874420 5.779672 5.242370 4.390934 3.113741 2.530505 3.097022 1.812338 0.000000 1.1125430 0.1963606 0.1804254 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= 185 185 185 185 185 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7194 LenP2D= 23350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.26D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 32 MxSgA2= 32. 1 Closed 1 0 1 -840.620739771005 -840.664191574563 -0.043451803558 -840.779088927082 -0.114897352519 -840.785311206089 -0.006222279006 -840.789743477197 -0.004432271108 -840.790112528054 -0.000369050857 -840.790122123985 -0.000009595931 -840.790123647807 -0.000001523822 -840.790115934662 0.000007713145 -840.790116123906 -0.000000189244 -840.790116102703 0.000000021202 -840.790116148133 -0.000000045429 -840.790116148559 -0.000000000427 -840.790116148608 -0.000000000049 -840.790116148613 -0.000000000005 -840.790116149 15 8.386105792403e+02 -4.349149236937e+03 1.480613963487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.59435711e-03 -2.88940968e-01 1.10070104e-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 8 8 8 8 8 8 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 0.054100186 -0.010151540 0.037136458 -0.049040643 0.011091402 -0.042200827 -0.014270263 -0.007356922 -0.031583329 0.014077526 0.003280644 0.032337331 -0.001142736 0.014713521 0.029377554 -0.001393438 0.005484353 -0.032661530 -0.027716166 0.007641048 -0.011721081 0.024456020 -0.008888489 0.016003251 -0.018071262 0.010776750 0.005294896 0.014365110 0.012450405 -0.008437148 -0.017680855 -0.001429200 -0.025319063 0.017604823 0.003757894 0.025578208 0.010899011 0.006434771 0.014467526 -0.011531055 -0.005079693 -0.014393751 0.002902725 -0.022689699 -0.004498780 0.003325072 -0.020294410 0.010943966 0.009000454 0.010741398 -0.002491461 -0.010684020 -0.008489954 0.003529341 -0.003984518 0.002293646 0.010004419 0.003170138 0.000423654 -0.010445145 0.007744340 0.002689234 -0.007110128 -0.004821880 -0.009064682 0.001122734 -0.008460634 -0.000251064 0.006984342 0.005976600 0.007895406 -0.002574623 -0.003001543 0.007504993 0.008489219 0.002896305 -0.004401245 0.004525190 -0.003593988 0.005313324 -0.007946095 0.003318954 -0.006566910 -0.005690536 -0.000087929 -0.001437743 0.006880421 0.006078240 -0.001980371 -0.007682739 0.000960996 -0.003179115 -0.006210623 -0.005395572 -0.001231403 0.008292001 0.054100186 0.015044961 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -840.824088943932 -840.824245617706 -0.000156673774 -840.824245081408 0.000000536298 -840.824406841035 -0.000161759628 -840.824406684917 0.000000156118 -840.824407048565 -0.000000363648 -840.824407064685 -0.000000016120 -840.824407070560 -0.000000005874 -840.824407070744 -0.000000000184 -840.824407070760 -0.000000000016 -840.824407071 10 8.371214180241e+02 -4.262163049994e+03 1.438308264420e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 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 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 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 -18.783916 -18.783568 -18.783360 -18.783177 -18.779940 -18.779361 -10.009081 -10.008910 -9.963612 -9.963192 -9.957836 -9.956724 -9.956710 -9.956587 -9.954690 -9.953792 -0.997170 -0.970648 -0.966806 -0.963308 -0.929880 -0.919735 -0.728295 -0.683292 -0.681021 -0.625357 -0.612599 -0.606930 -0.601795 -0.544574 -0.539689 -0.515496 -0.479660 -0.476552 -0.466542 -0.459337 -0.454613 -0.448575 -0.442014 -0.425022 -0.420216 -0.395737 -0.384809 -0.379313 -0.371478 -0.357029 -0.348859 -0.344773 -0.339453 -0.332816 -0.324520 -0.317047 -0.301476 -0.279992 -0.278099 -0.258306 -0.253116 -0.233755 -0.232844 -0.223557 -0.220773 -0.218015 -0.001928 0.013434 0.019102 0.028032 0.030762 0.075880 0.080466 0.087844 0.089755 0.093721 0.096372 0.101973 0.105014 0.108563 0.112621 0.116885 0.122374 0.133786 0.143349 0.146249 0.150347 0.156731 0.166290 0.174295 0.180008 0.188706 0.192454 0.195935 0.202235 0.212414 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15.957023 15.957027 15.958071 15.958793 15.958022 15.957346 15.957612 15.957570 2.251382 2.366488 2.311891 2.427081 2.602303 2.722834 1.657825 1.800413 1.802202 2.055243 1.716426 1.815122 1.722730 1.541591 1.450917 1.657070 1.356443 1.313148 1.640950 1.291022 1.331409 1.280322 1.510230 1.403253 1.479111 1.310690 1.482933 1.383635 1.422352 1.521852 1.389078 1.385974 1.991883 2.018945 2.259438 1.890980 2.144607 1.813948 1.811076 2.146066 2.192452 2.349371 2.262584 2.334273 2.307084 2.347263 2.361457 2.241722 2.266456 2.009792 2.079950 1.121177 1.890052 1.738641 1.823829 1.200320 1.589363 1.607224 1.523275 1.347618 1.804658 1.471511 1.497242 2.001560 1.527735 2.103087 1.427487 1.463510 1.807890 1.497978 1.550415 1.565032 1.583940 1.545583 2.271711 1.687165 1.419759 1.676964 1.526984 1.320826 1.831094 1.858884 1.884963 1.575393 1.775945 1.705553 1.549771 1.460983 1.660504 1.261232 1.630337 2.063084 1.937128 1.806405 1.693672 1.903342 1.730816 1.838900 1.730122 1.915986 2.632076 2.661778 1.864611 2.330738 1.768746 1.716762 1.910187 2.154788 1.983862 1.909368 2.296410 2.376459 2.377932 2.596642 2.691547 2.641207 2.670804 2.589338 2.579943 2.628245 2.750913 2.806515 2.764883 2.933522 2.863101 2.809931 2.839852 2.849431 2.835473 2.857320 2.877206 2.940939 2.943009 2.897476 2.937389 2.759272 2.761393 2.725121 2.814754 2.625605 2.708523 2.836404 2.788692 2.721567 2.749143 2.776770 2.805751 2.856785 2.722398 3.021046 2.877890 2.975597 3.092263 3.291372 5.071118 5.069957 5.207578 5.240706 4.942967 5.346373 57.407056 57.413471 57.409720 57.406623 57.383881 57.401703 57.387872 57.378880 57.377495 57.385737 105.849799 105.849796 105.845430 105.847497 105.845374 105.845916 8.371214180241D+02 PT10460.700S 2017-04-28T12:22:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O O 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 -0.258044 -0.257389 -0.243337 -0.244578 -0.217466 -0.216302 -0.071927 -0.069834 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0.23164 0.24742 0.25793 0.27427 0.27859 0.28200 0.29039 0.29250 0.29512 0.30251 0.30460 0.30729 0.31580 0.32973 0.33283 0.34329 0.35199 0.35461 0.36470 0.37433 0.38194 0.39086 0.39403 0.40771 0.41148 0.41492 0.42782 0.44525 0.44948 0.47071 0.49954 0.50966 0.53332 0.57024 0.62554 0.67388 0.70608 0.74855 0.76784 0.77399 0.78381 0.79284 0.80910 0.83840 0.84236 0.84704 0.85984 0.86337 0.87287 0.87605 0.88843 0.91244 0.93730 0.94876 0.97046 0.99402 1.00046 1.02809 1.03681 1.04998 1.05385 1.07298 1.09786 1.10336 1.11718 1.12754 1.13620 1.13864 1.14648 1.16543 1.19847 1.20841 1.28398 1.29770 1.31059 1.32608 1.45244 1.59318 1.59726 1.65486 1.70510 1.78967 1.84179 22.38010 22.41110 22.43048 22.50747 22.52861 22.56038 22.56191 22.59512 22.60650 22.62972 41.46731 41.46812 41.50589 41.50698 41.53335 41.55396 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 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|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 -18.78392 -18.78357 -18.78336 -18.78318 -18.77994 -18.77936 -10.00908 -10.00891 -9.96361 -9.96319 -9.95784 -9.95672 -9.95671 -9.95659 -9.95469 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13277 0.85893 0.98032 0.96423 0.99950 1.12636 1.17140 0.30424 0.35832 0.40477 1.13277 0.85893 0.98022 0.96460 1.06235 1.08588 1.14890 0.34963 0.32466 0.39389 1.13241 0.85933 0.94428 0.92154 0.97938 1.29848 1.13092 0.19273 0.44022 0.37778 1.13241 0.85933 0.94413 0.92345 0.94326 1.33106 1.13355 0.16805 0.46856 0.37462 1.13243 0.85930 0.95085 0.90076 1.32842 0.94758 1.12693 0.48639 0.14534 0.36195 1.13243 0.85930 0.95094 0.89931 1.33479 0.94528 1.12328 0.49362 0.14179 0.35730 1.17442 0.81404 0.76581 0.52085 0.77312 0.91518 0.87400 -0.01112 0.12487 0.09216 1.17442 0.81404 0.76594 0.51939 0.77188 0.92522 0.86507 0.02317 0.09373 0.09098 1.17455 0.81393 0.76284 0.53442 0.79576 0.84270 0.84726 0.02909 0.12849 0.11420 1.17455 0.81393 0.76290 0.53484 0.78894 0.79681 0.90028 0.02918 0.10078 0.13933 1.17442 0.81424 0.76738 0.59610 0.87157 0.85904 0.86156 0.12380 0.11556 0.16432 1.17442 0.81424 0.76709 0.59768 0.85559 0.88973 0.84702 0.14319 0.10463 0.15589 1.17441 0.81413 0.75064 0.61830 0.78278 0.94079 0.86991 0.02278 0.18875 0.09936 1.17441 0.81413 0.74992 0.62148 0.75365 0.98015 0.86131 0.00410 0.20525 0.10678 1.17439 0.81417 0.74777 0.59795 0.92592 0.76075 0.90786 0.11178 0.09304 0.16122 1.17439 0.81417 0.74784 0.59699 0.92584 0.81726 0.85159 0.10802 0.12390 0.13194 0.51558 0.23998 0.51559 0.24096 0.51315 0.24681 0.51356 0.25146 0.51358 0.26034 0.51336 0.26789 0.51362 0.26068 0.51329 0.26702 0.51287 0.27797 0.51104 0.26424 0.51255 0.28085 0.51046 0.25296 0.51339 0.26459 0.51071 0.26397 0.51339 0.26461 0.51068 0.26340 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 O O O O O O 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 -0.300858 -0.301843 -0.277081 -0.278412 -0.239964 -0.238040 -0.043329 -0.043850 -0.043254 -0.041547 -0.347979 -0.349471 -0.261849 -0.271186 -0.294841 -0.291930 0.244445 0.243447 0.240034 0.234976 0.226086 0.218754 0.225708 0.219686 0.209156 0.224718 0.206598 0.236572 0.222016 0.225323 0.221998 0.225919 0.00000 1.31443423e-01 -5.14026514e-01 5.37083487e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3341 -1.3065 0.1365 1.3555 -118.6231 -83.0776 -97.5563 -9.9046 -13.8792 -2.0476 -18.8708 16.6747 2.1960 -9.9046 -13.8792 -2.0476 38.5565 -19.7701 -5.0322 -20.1339 -47.0749 6.3311 2.2932 11.2945 4.2434 -13.2951 -7542.7075 -879.5918 -391.1126 -413.5102 -489.7161 -125.1561 -1.3976 15.9489 6.0132 -1193.7599 -1015.1566 -216.8461 -0.8326 -2.7779 -19.7127 0 -840.8244071 8.234E-9 3.351E-5 -14.029951,12.3972608,1.6326902,-7.3638502,-10.3188398,-1.5223293 C01 [X(C10H16O6)] 0.1314434 -0.5140265 0.0537083 @ 0.000002435 0.000015083 -0.000033903 0.000040666 0.000006584 0.000031037 -0.000003036 0.000019362 0.000061677 -0.000010172 0.000006451 -0.000063681 -0.000007411 0.000026410 0.000036282 -0.000031949 0.000024717 -0.000064726 0.000015456 -0.000026954 0.000114315 -0.000018902 0.000048046 0.000009615 -0.000027432 -0.000021875 -0.000017912 0.000035298 -0.000023302 0.000085485 -0.000048252 0.000030664 0.000049985 -0.000005097 -0.000057838 -0.000017801 -0.000018938 -0.000012701 -0.000157232 0.000068730 -0.000005987 0.000050070 0.000004267 0.000009528 0.000019079 0.000005950 0.000027133 -0.000008383 -0.000017094 0.000010784 0.000008744 0.000015126 -0.000028029 -0.000011193 0.000019861 0.000010388 -0.000022660 -0.000037924 -0.000003311 -0.000017378 0.000008201 -0.000001504 -0.000025017 0.000012700 -0.000044396 -0.000007102 -0.000022083 0.000005855 0.000010878 0.000004270 0.000032749 0.000000345 0.000018882 0.000020335 0.000003412 0.000039551 -0.000002700 0.000002892 -0.000004489 -0.000003907 -0.000010509 -0.000031946 -0.000015905 -0.000008796 0.000020725 -0.000034812 -0.000032960 0.000006944 0.000005256 -0.000005231 -0.000013135 -0.000012888 0.000017003 -0.000021204 -0.000003236 0.000003662 216.1033999999999 AuxInfo=1/0/N:15,16,11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:32OOOOOOCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3s5;s4s6s9;s1s7;s2s8;s3s7;s4s8;s5;s6s15;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000024851 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H16O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1033999999999 0 1 AuxInfo=1/0/N:15,16,11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:32OOOOOOCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3s5;s4s6s9;s1s7;s2s8;s3s7;s4s8;s5;s6s15;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4497.inp" -scrdir="/scratch/" chk=000024851-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000024851 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 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 (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| 0.000155 0.000042 0.073332 0.018389 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.407729e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1145.9089828700 192 448 192 62 62 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 32 32 32 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 0 216.1033999999999 AuxInfo=1/0/N:15,16,11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:32OOOOOOCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3s5;s4s6s9;s1s7;s2s8;s3s7;s4s8;s5;s6s15;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.884401 0.000000 3.770370 7.237886 0.000000 7.266720 3.769601 3.598397 0.000000 5.304767 6.742203 2.417474 3.079755 0.000000 6.697876 5.384642 3.080060 2.418591 2.890279 0.000000 1.512373 9.493633 2.398122 5.933575 4.335526 5.339298 0.000000 9.629530 1.512205 5.978175 2.399297 5.268578 4.224163 8.284736 0.000000 4.965530 6.148828 1.456217 2.390737 1.457240 2.516601 3.727735 4.779208 0.000000 6.158770 4.971028 2.390673 1.457599 2.517001 1.456962 4.763981 3.724488 1.547573 0.000000 1.512844 10.575282 3.371783 6.960225 5.003972 5.916945 1.495961 9.341040 4.701116 5.673830 0.000000 10.216596 1.513649 6.754136 3.363223 6.228496 5.490312 8.908370 1.495680 5.600234 4.719756 10.106671 0.000000 2.539633 8.438195 1.479345 4.762665 2.952873 4.470609 1.511843 7.131863 2.443680 3.750141 2.619685 7.775688 0.000000 8.481150 2.541041 4.763133 1.480244 4.473390 2.959261 7.069279 1.511798 3.750820 2.445924 8.075791 2.621808 6.047172 0.000000 5.844740 7.089343 3.026316 3.660382 1.485493 2.453463 4.872931 5.679885 2.446998 2.882587 5.177770 6.877169 3.767788 4.787995 0.000000 6.994168 5.973489 3.661450 3.024972 2.453931 1.485415 5.823966 4.678844 2.882646 2.446490 6.229821 6.032532 4.783948 3.773009 1.526450 0.000000 2.201439 9.355165 2.715654 6.013808 4.961143 5.549432 1.097209 8.265041 4.065509 4.866643 2.238370 8.783894 2.220312 7.003032 5.538291 6.279502 0.000000 9.905759 2.202244 6.269847 2.722299 5.135945 4.337823 8.622258 1.097372 4.955697 4.039892 9.594737 2.238125 7.371937 2.217741 5.444423 4.435987 8.734381 0.000000 5.157095 6.027115 2.127163 2.459832 2.031862 3.431528 4.028778 4.668206 1.106556 2.190941 5.205273 5.225324 2.665711 3.863827 3.343458 3.775858 4.282311 4.896959 0.000000 6.074374 5.119507 2.458168 2.129816 3.430513 2.031705 4.592366 4.100513 2.189301 1.106148 5.567033 4.925621 3.863432 2.668045 3.775077 3.342946 4.453145 4.650184 2.698804 0.000000 2.210127 11.160219 4.118568 7.663914 5.934085 6.468291 2.248300 10.002888 5.523871 6.314358 1.096222 10.772557 3.571004 8.662503 5.984648 6.905840 2.560118 10.318293 6.072877 6.060861 0.000000 2.208409 10.636525 3.504364 6.949995 4.647915 5.725694 2.244313 9.336127 4.657986 5.670450 1.097254 10.214518 2.830944 8.114864 4.621119 5.792247 3.165940 9.468683 5.273581 5.750309 1.860419 0.000000 10.859062 2.210613 7.492566 4.111207 6.725897 6.311613 9.621068 2.248358 6.252544 5.537504 10.835278 1.096223 8.406930 3.572660 7.439783 6.669768 9.554352 2.560196 5.776327 5.857434 11.561742 10.905308 0.000000 9.838214 2.209582 6.525635 3.489152 6.366307 5.653500 8.527969 2.243827 5.522340 4.695634 9.803230 1.097227 7.498527 2.834175 7.131928 6.393417 8.288797 3.165230 5.058422 4.691040 10.422796 10.026217 1.860298 0.000000 2.943041 8.302327 2.127008 4.761661 3.288572 5.015919 2.169323 7.016996 2.666696 4.022980 3.473331 7.465162 1.110828 6.072815 4.414242 5.361032 2.585407 7.300405 2.406856 4.125331 4.389995 3.799119 8.019367 7.113055 0.000000 2.706061 8.891141 2.136663 5.134771 2.675440 4.691099 2.168657 7.499784 2.755260 4.177274 2.735145 8.239098 1.106102 6.502896 3.381882 4.658937 3.125041 7.583226 3.058906 4.527011 3.806785 2.535858 8.794147 8.086295 1.798423 0.000000 8.464182 2.700224 4.871485 2.134081 5.086728 3.495087 7.013945 2.165849 4.092889 2.796323 8.100894 2.733682 6.149124 1.109532 5.494493 4.575963 6.776378 3.122424 4.122127 2.569760 8.600486 8.284241 3.805866 2.536152 6.114636 6.770772 0.000000 8.758593 2.951863 4.995197 2.127088 4.674707 2.558043 7.324247 2.169211 4.096095 2.632800 8.168516 3.477052 6.381758 1.106866 4.637432 3.373987 7.297319 2.579195 4.473133 2.862494 8.691008 8.128466 4.391688 3.804736 6.587318 6.771248 1.802991 0.000000 6.365578 7.709905 3.973967 4.450241 2.064812 3.430886 5.591623 6.275393 3.350656 3.889304 5.759543 7.479928 4.459899 5.576293 1.101915 2.194134 6.370868 5.867526 4.084662 4.840458 6.612832 5.052151 7.923319 7.836625 5.057871 3.840972 6.382514 5.415963 0.000000 5.184191 7.809702 2.737024 4.314656 2.131350 2.697246 4.239574 6.457302 2.732875 3.222395 4.317320 7.640187 3.413375 5.386596 1.106962 2.176321 4.937415 6.339976 3.745009 3.864608 5.043325 3.713441 8.288005 7.789971 4.280298 3.036269 5.945129 5.172198 1.812531 0.000000 7.591889 6.525642 4.452597 3.972774 3.431262 2.065241 6.455812 5.363130 3.889757 3.350547 6.657045 6.792890 5.572951 4.465911 2.194179 1.101846 6.920023 5.072374 4.841452 4.084987 7.230288 6.135952 7.447871 7.206851 6.266587 5.396466 5.251870 3.828739 2.607338 2.530717 0.000000 7.727677 5.334641 4.313826 2.733158 2.697243 2.130804 6.572826 3.998130 3.221053 2.730847 7.108205 5.366505 5.381285 3.416810 2.176082 1.106718 7.014808 3.561680 3.864034 3.743161 7.849239 6.685618 5.884761 5.874420 5.779672 5.242371 4.390933 3.113741 2.530505 3.097022 1.812337 0.000000 C10H16O6 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 0 216.1033999999999 AuxInfo=1/0/N:15,16,11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:32OOOOOOCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3s5;s4s6s9;s1s7;s2s8;s3s7;s4s8;s5;s6s15;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1125431 0.1963606 0.1804254 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= 8256 NPrTT= 42000 LenC2= 7194 LenP2D= 23350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.26D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 184 184 184 184 184 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -840.668716853143 -840.697918960776 -0.029202107633 -840.806989801161 -0.109070840385 -840.815109732279 -0.008119931118 -840.823314232857 -0.008204500578 -840.824293180077 -0.000978947221 -840.824307363348 -0.000014183270 -840.824310798124 -0.000003434776 -840.824400084963 -0.000089286839 -840.824400123729 -0.000000038766 -840.824400318292 -0.000000194563 -840.824400357456 -0.000000039164 -840.824400360640 -0.000000003184 -840.824400360869 -0.000000000229 -840.824400360891 -0.000000000022 -840.824400361 15 8.371214331102e+02 -4.262163146044e+03 1.438308329703e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 402653184 MDV= 230868699 LenX= 230868699 LenY= 230831394 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256590. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.14D-15 1.01D-09 XBig12= 1.25D+02 3.15D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.14D-15 1.01D-09 XBig12= 3.97D+01 1.54D+00. 96 vectors produced by pass 2 Test12= 8.14D-15 1.01D-09 XBig12= 1.56D-01 3.82D-02. 96 vectors produced by pass 3 Test12= 8.14D-15 1.01D-09 XBig12= 9.58D-05 6.75D-04. 60 vectors produced by pass 4 Test12= 8.14D-15 1.01D-09 XBig12= 7.68D-09 5.99D-06. 4 vectors produced by pass 5 Test12= 8.14D-15 1.01D-09 XBig12= 3.60D-13 6.17D-08. 1 vectors produced by pass 6 Test12= 8.14D-15 1.01D-09 XBig12= 2.05D-16 1.09D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 449 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.623 -7.318 122.222 3.334 -2.905 98.971 206.335 -10.013 196.517 -4.311 -10.431 180.286 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1547.500S 2017-04-28T12:28:48.000+02:00 -18.78393 -18.78357 -18.78335 -18.78317 -18.77994 -18.77936 -10.00908 -10.00890 -9.96361 -9.96319 -9.95784 -9.95672 -9.95671 -9.95659 -9.95469 -9.95379 -0.99717 -0.97065 -0.96681 -0.96331 -0.92988 -0.91973 -0.72829 -0.68329 -0.68102 -0.62536 -0.61260 -0.60693 -0.60179 -0.54457 -0.53969 -0.51549 -0.47966 -0.47655 -0.46654 -0.45934 -0.45461 -0.44858 -0.44201 -0.42502 -0.42022 -0.39574 -0.38481 -0.37931 -0.37148 -0.35703 -0.34886 -0.34477 -0.33945 -0.33282 -0.32452 -0.31705 -0.30148 -0.27999 -0.27810 -0.25831 -0.25312 -0.23375 -0.23284 -0.22356 -0.22077 -0.21801 -0.00193 0.01344 0.01911 0.02803 0.03076 0.07589 0.08047 0.08784 0.08975 0.09373 0.09638 0.10197 0.10501 0.10856 0.11262 0.11688 0.12237 0.13379 0.14335 0.14625 0.15035 0.15673 0.16629 0.17430 0.18001 0.18872 0.19245 0.19594 0.20224 0.21242 0.21831 0.23164 0.24742 0.25793 0.27427 0.27859 0.28200 0.29039 0.29250 0.29511 0.30252 0.30460 0.30730 0.31581 0.32975 0.33285 0.34330 0.35199 0.35460 0.36470 0.37433 0.38195 0.39086 0.39402 0.40771 0.41148 0.41492 0.42783 0.44525 0.44949 0.47070 0.49954 0.50968 0.53335 0.57023 0.62554 0.67388 0.70608 0.74855 0.76784 0.77398 0.78381 0.79284 0.80910 0.83840 0.84236 0.84704 0.85984 0.86337 0.87287 0.87605 0.88843 0.91243 0.93731 0.94876 0.97046 0.99402 1.00047 1.02809 1.03681 1.04998 1.05386 1.07298 1.09786 1.10336 1.11719 1.12754 1.13621 1.13864 1.14649 1.16543 1.19847 1.20841 1.28398 1.29770 1.31059 1.32608 1.45244 1.59318 1.59726 1.65486 1.70510 1.78967 1.84180 22.38010 22.41110 22.43048 22.50747 22.52861 22.56038 22.56192 22.59512 22.60651 22.62972 41.46731 41.46812 41.50589 41.50698 41.53335 41.55396 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 O O O O O O 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 -0.300857 -0.301849 -0.277059 -0.278497 -0.239943 -0.238106 -0.043346 -0.043851 -0.043473 -0.041148 -0.347974 -0.349469 -0.261796 -0.271174 -0.294993 -0.291770 0.244441 0.243450 0.240010 0.234912 0.226087 0.218753 0.225706 0.219684 0.209153 0.224706 0.206608 0.236564 0.222019 0.225366 0.221977 0.225867 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 16 O O O O O O C C C C C C C C C C -0.300857 -0.301849 -0.277059 -0.278497 -0.239943 -0.238106 0.201095 0.199599 0.196538 0.193765 0.096866 0.095921 0.172064 0.171997 0.152392 0.156074 0.00000 -1.14307752e-01 5.19294427e-01 4.00950336e-02 1.53622943e+02 -7.31828717e+00 1.22222203e+02 3.33362265e+00 -2.90472472e+00 9.89709149e+01 -4.9688 -0.0006 -0.0005 0.0005 3.4875 7.0209 21.6903 28.4507 37.2170 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 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 21.5489 27.8071 37.1643 45.6181 60.6675 83.1662 96.5546 123.1277 143.9951 179.1895 214.7845 224.3659 260.8914 268.8525 316.1852 387.5330 399.6545 410.3556 418.0767 468.6435 513.8544 571.8294 617.4127 736.6758 750.4893 753.5540 782.5493 794.0130 795.2177 801.4040 865.4181 883.4506 889.9327 891.2126 947.9670 958.0686 970.8218 992.5345 997.6187 1019.6377 1022.0811 1028.0774 1038.2749 1047.9204 1089.3177 1096.5827 1097.1390 1107.5751 1111.4843 1111.8908 1139.2289 1140.5764 1200.9586 1203.5868 1214.3212 1238.0299 1238.2489 1247.9950 1259.9065 1303.5329 1322.4878 1327.9875 1348.1439 1357.7143 1361.9047 1362.9482 1413.4185 1417.2198 1443.4062 1444.8230 1474.9796 1475.5321 1485.0723 1486.9549 2963.3282 2970.7201 3002.6769 3008.1948 3025.6449 3031.7430 3041.3849 3042.3865 3068.8799 3069.6030 3095.3588 3100.2882 3111.2290 3114.0742 3178.1140 3178.7499 4.9898 3.1731 3.8655 3.7966 4.4770 4.6206 3.9431 3.6177 4.3388 4.3932 6.7355 5.0106 4.1662 3.3371 3.0540 2.3834 2.7484 4.0814 4.8032 6.1947 2.5169 5.8221 6.7833 3.5818 7.5584 5.6821 5.2965 4.2454 4.3411 3.2945 3.0900 4.5543 1.2672 1.2175 3.1366 3.5550 1.8787 9.2889 2.9761 2.3375 1.6106 1.4951 2.3373 7.8636 2.0837 1.4372 1.3759 2.5155 1.3195 1.3970 1.5418 1.5573 1.3103 1.3191 1.1383 1.4327 1.4385 1.2005 1.1615 1.2162 1.3365 1.1988 1.3510 1.2909 1.4733 1.2966 1.9381 1.9027 1.0970 1.0937 1.2074 1.2181 1.1226 1.1237 1.0615 1.0589 1.0655 1.0589 1.0858 1.0868 1.1032 1.1006 1.0531 1.0530 1.1002 1.1062 1.0918 1.0919 1.1190 1.1191 0.0014 0.0014 0.0031 0.0047 0.0097 0.0188 0.0217 0.0323 0.0530 0.0831 0.1831 0.1486 0.1671 0.1421 0.1799 0.2109 0.2586 0.4049 0.4946 0.8016 0.3916 1.1217 1.5235 1.1453 2.5082 1.9010 1.9110 1.5770 1.6174 1.2466 1.3635 2.0943 0.5913 0.5697 1.6607 1.9226 1.0433 5.3915 1.7451 1.4319 0.9913 0.9310 1.4846 5.0878 1.4568 1.0182 0.9758 1.8181 0.9604 1.0176 1.1789 1.1937 1.1135 1.1258 0.9890 1.2938 1.2995 1.1016 1.0863 1.2176 1.3772 1.2456 1.4467 1.4020 1.6100 1.4191 2.2812 2.2516 1.3466 1.3451 1.5477 1.5625 1.4588 1.4638 5.4918 5.5060 5.6599 5.6458 5.8563 5.8853 6.0123 6.0022 5.8436 5.8460 6.2109 6.2645 6.2268 6.2387 6.6591 6.6622 0.1111 0.8338 2.5594 1.5646 1.2868 1.5589 1.7753 6.7223 11.8036 9.5626 1.0675 17.4607 9.0528 18.1882 4.7445 8.1699 1.7521 0.2276 9.5788 3.7436 14.1486 12.9328 1.5847 10.0878 0.1171 20.0308 18.2743 45.0325 22.3056 37.2988 116.3847 54.3454 0.5459 12.8750 23.8008 12.4607 12.5709 349.3724 86.5530 10.8993 5.5026 4.6792 4.4907 212.4380 6.4567 4.8880 9.4166 91.9494 3.1240 12.7186 5.3784 9.0803 0.4530 2.5999 0.4786 3.5580 0.7683 19.9145 8.9743 5.6650 0.3877 6.6961 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