Gaussian 09 GINC-KIMIK2125 CBGUSER 000068044 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 183.11490319999996 0 1 AuxInfo=1/0/N:4,5,6,7,8,9,10,11,12,13,14,1,2,3/CRV:11.3,14.1/rA:35FOO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s1s11;s2s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25611.inp" -scrdir="/scratch/" chk=000068044.chk nprocshared=8 mem=31GB #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 000068044 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 19 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 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 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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 35 14 5 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 13 29 30 14 31 32 33 34 1.3593 1.3577 0.981 1.2218 1.5325 1.5307 1.0968 1.0968 1.5319 1.0974 1.0976 1.5324 1.097 1.0969 1.5302 1.0969 1.097 1.5326 1.0969 1.0971 1.5303 1.0966 1.0967 1.5293 1.0972 1.0972 1.5192 1.0959 1.0962 1.5096 1.0958 1.0961 1.094 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 5 5 5 6 6 15 4 4 4 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 9 9 9 13 13 29 10 10 10 14 14 31 1 1 1 11 11 33 2 2 3 2 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 13 13 13 13 13 13 14 14 14 35 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 11 33 34 33 34 34 3 12 12 111.8791 113.2906 109.0129 109.0028 109.3702 109.1579 106.8009 115.7645 108.6492 108.5395 108.7224 108.4428 106.3211 113.222 109.0198 109.3407 109.1298 109.1288 106.7982 113.4566 108.7977 108.9336 109.4081 109.2665 106.7599 113.2116 109.1012 109.1266 109.3602 109.0112 106.831 111.2047 109.583 109.3466 109.686 109.7757 107.1556 112.3703 109.4925 109.37 109.4662 109.4797 106.4886 111.5508 109.9984 109.1218 109.459 108.8749 107.7493 113.0927 109.6023 109.2834 107.9071 108.0521 108.8078 109.2118 108.1577 107.9021 111.7112 110.8726 108.8726 123.7086 110.0991 126.1754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 35 35 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 31 31 32 32 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 14 14 5 5 5 5 5 5 5 5 5 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 3 12 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 1 33 34 1 33 34 1 33 34 2 3 2 3 2 3 0.5319 179.1226 177.6589 -59.7215 55.4932 -60.3178 62.3018 177.5165 55.9147 178.5343 -66.251 179.7118 -58.6137 57.8074 57.8881 179.5627 -64.0162 -58.6308 63.0437 179.4648 -179.0497 58.9223 -57.1047 58.3694 -63.6586 -179.6856 -56.8326 -178.8606 65.1125 176.8327 -61.1464 55.2401 55.2199 177.2409 -66.3727 -61.1445 60.8765 177.2629 -179.1421 59.4228 -57.7529 -57.4543 -178.8894 63.9349 59.0984 -62.3367 -179.5124 179.7455 -58.3865 57.9467 57.8694 179.7374 -63.9295 -58.5971 63.2708 179.604 178.5786 -59.7608 58.2435 -60.0465 61.6141 179.6184 57.4406 179.1011 -62.8945 -179.6543 -59.212 59.9428 58.4628 178.9051 -61.9401 -57.9179 62.5244 -178.3208 -61.3855 58.2158 179.8468 176.6422 -63.7565 57.8745 59.0945 178.6958 -59.6732 -176.0531 2.4944 62.5436 -118.9089 -54.951 123.5965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 210 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 35 35 35 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= 8001 NPrTT= 39697 LenC2= 6347 LenP2D= 20431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.25D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00290 0.00336 0.00339 0.00349 0.00357 0.00366 0.00383 0.00482 0.00566 0.02248 0.03420 0.03444 0.03449 0.03459 0.03466 0.03510 0.03527 0.03590 0.03641 0.04548 0.04705 0.04798 0.04800 0.04803 0.04806 0.04810 0.04824 0.04830 0.05142 0.05434 0.05887 0.08294 0.08376 0.08380 0.08426 0.08434 0.08440 0.08450 0.08565 0.09751 0.12168 0.12185 0.12235 0.12242 0.12274 0.12285 0.12292 0.12341 0.13287 0.15061 0.15971 0.16067 0.21609 0.21828 0.21884 0.21898 0.21925 0.21947 0.21985 0.22098 0.22146 0.22702 0.24526 0.25481 0.28213 0.29168 0.29198 0.29230 0.29274 0.29367 0.29402 0.29479 0.30078 0.31575 0.33826 0.33927 0.33964 0.33994 0.33997 0.34007 0.34016 0.34018 0.34023 0.34030 0.34033 0.34038 0.34054 0.34058 0.34081 0.34118 0.34130 0.34200 0.34405 0.34730 0.37590 0.51393 0.52584 0.91212 RFO step: Lambda=-4.36009191D-09. 1 2 3 0.00148965 0.00000152 0.00000000 0.00000132 0.00000000 0.00000000 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 A61 A62 A63 A64 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 D84 D85 D86 D87 D88 D89 2.78229 2.65913 1.88208 2.36241 2.91985 2.91961 2.09809 2.09863 2.91998 2.09749 2.09802 2.91976 2.09762 2.09760 2.91858 2.09789 2.09905 2.91795 2.09843 2.09879 2.91861 2.09833 2.09281 2.91058 2.09197 2.09175 2.88386 2.09856 2.09339 2.86453 2.09446 2.09343 2.09130 2.08926 1.90210 1.97798 1.90627 1.90712 1.90808 1.90636 1.85392 1.97653 1.90777 1.90750 1.90702 1.90701 1.85399 1.97666 1.90690 1.90829 1.90724 1.90704 1.85368 1.97583 1.90695 1.90584 1.90528 1.91170 1.85429 1.97090 1.90521 1.90522 1.91231 1.91197 1.85458 1.96926 1.90945 1.91401 1.90878 1.89969 1.85940 1.95787 1.91690 1.91876 1.90928 1.90865 1.84920 1.98163 1.91660 1.91754 1.88347 1.89849 1.86201 1.97773 1.93731 1.94126 1.87889 1.88187 1.84021 1.90801 1.85520 1.85318 1.95616 1.95936 1.92596 2.12261 1.93633 2.22425 0.00291 -3.13665 3.10880 -1.04384 0.97847 -1.04259 1.08796 3.11026 0.97858 3.10913 -1.15175 3.12574 -1.02717 0.99471 0.99495 3.12522 -1.13609 -1.02680 1.10347 3.12535 3.11242 0.98518 -1.03610 0.98146 -1.14578 3.11612 -1.04016 3.11579 1.09451 3.12468 -1.02686 0.99345 0.99460 3.12625 -1.13663 -1.02678 1.10487 3.12518 3.10775 0.97869 -1.05474 -1.04726 3.10687 1.07343 0.97636 -1.15271 3.09704 3.14045 -1.01547 1.01267 1.01279 3.14006 -1.11499 -1.01531 1.11196 3.14010 3.08076 -1.09228 0.95053 -1.07299 1.03716 3.07996 0.95198 3.06213 -1.17825 -3.13012 -1.01347 1.02962 1.02146 3.13810 -1.10199 -0.99658 1.12006 -3.12003 -1.12615 0.92613 3.10533 3.02837 -1.20254 0.97666 1.01462 3.06690 -1.03708 -3.10452 0.03925 1.02949 -2.10992 -0.94815 2.19563 -0.00001 0.00001 0.00000 -0.00002 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 0.00000 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 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-0.00019 -0.00109 -0.00107 -0.00104 -0.00102 -0.00100 -0.00097 -0.00105 -0.00104 -0.00100 -0.00046 -0.00050 -0.00050 -0.00051 -0.00055 -0.00055 -0.00049 -0.00053 -0.00053 -0.00040 -0.00044 -0.00042 -0.00042 -0.00046 -0.00044 -0.00044 -0.00048 -0.00046 -0.00085 -0.00079 -0.00080 -0.00080 -0.00074 -0.00075 -0.00079 -0.00073 -0.00075 -0.00033 -0.00034 -0.00031 -0.00030 -0.00030 -0.00027 -0.00029 -0.00030 -0.00027 -0.00022 -0.00023 -0.00024 -0.00026 -0.00027 -0.00028 -0.00025 -0.00026 -0.00027 0.00022 0.00018 0.00016 0.00022 0.00018 0.00015 0.00020 0.00016 0.00014 -0.00070 -0.00050 -0.00059 -0.00071 -0.00051 -0.00060 -0.00069 -0.00049 -0.00058 0.00005 0.00006 0.00003 0.00007 0.00007 0.00005 0.00010 0.00011 0.00008 -0.00148 -0.00160 -0.00169 -0.00180 -0.00160 -0.00171 2.78219 2.65915 1.88209 2.36246 2.91986 2.91960 2.09809 2.09863 2.91999 2.09747 2.09801 2.91975 2.09761 2.09760 2.91857 2.09788 2.09904 2.91792 2.09843 2.09879 2.91857 2.09833 2.09281 2.91054 2.09196 2.09175 2.88385 2.09857 2.09338 2.86446 2.09445 2.09347 2.09129 2.08925 1.90202 1.97804 1.90626 1.90710 1.90810 1.90632 1.85391 1.97649 1.90780 1.90751 1.90705 1.90699 1.85401 1.97665 1.90687 1.90833 1.90723 1.90706 1.85367 1.97585 1.90696 1.90580 1.90529 1.91169 1.85430 1.97092 1.90521 1.90520 1.91235 1.91194 1.85457 1.96926 1.90944 1.91402 1.90879 1.89971 1.85937 1.95789 1.91690 1.91876 1.90926 1.90866 1.84918 1.98164 1.91660 1.91755 1.88343 1.89853 1.86199 1.97776 1.93741 1.94118 1.87897 1.88181 1.84012 1.90805 1.85521 1.85318 1.95613 1.95935 1.92597 2.12254 1.93640 2.22424 0.00282 -3.13684 3.10771 -1.04491 0.97743 -1.04361 1.08695 3.10930 0.97753 3.10809 -1.15275 3.12528 -1.02767 0.99421 0.99444 3.12468 -1.13663 -1.02729 1.10294 3.12482 3.11202 0.98474 -1.03652 0.98104 -1.14624 3.11568 -1.04060 3.11531 1.09405 3.12383 -1.02764 0.99265 0.99380 3.12551 -1.13739 -1.02757 1.10414 3.12443 3.10742 0.97836 -1.05505 -1.04756 3.10656 1.07316 0.97606 -1.15300 3.09678 3.14023 -1.01570 1.01243 1.01253 3.13979 -1.11527 -1.01556 1.11170 3.13983 3.08098 -1.09210 0.95069 -1.07278 1.03733 3.08012 0.95218 3.06229 -1.17811 -3.13082 -1.01398 1.02903 1.02075 3.13759 -1.10259 -0.99727 1.11957 -3.12061 -1.12609 0.92619 3.10536 3.02844 -1.20247 0.97671 1.01472 3.06700 -1.03700 -3.10600 0.03766 1.02780 -2.11172 -0.94975 2.19391 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.010597 0.001490 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.041466e-08 Optimization completed on the basis of negligible forces. -- 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 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 35 14 5 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 13 29 30 14 31 32 33 34 1.4723 1.4072 0.996 1.2501 1.5451 1.545 1.1103 1.1105 1.5452 1.1099 1.1102 1.5451 1.11 1.11 1.5444 1.1102 1.1108 1.5441 1.1104 1.1106 1.5445 1.1104 1.1075 1.5402 1.107 1.1069 1.5261 1.1105 1.1078 1.5158 1.1083 1.1078 1.1067 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 5 5 5 6 6 15 4 4 4 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 9 9 9 13 13 29 10 10 10 14 14 31 1 1 1 11 11 33 2 2 3 2 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 13 13 13 13 13 13 14 14 14 35 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 11 33 34 33 34 34 3 12 12 108.9822 113.3301 109.2214 109.2701 109.3247 109.2265 106.222 113.247 109.3072 109.2919 109.2645 109.2635 106.226 113.2545 109.2571 109.3367 109.2767 109.2655 106.208 113.2065 109.2604 109.1967 109.1645 109.5323 106.2432 112.9245 109.1603 109.1609 109.5675 109.5481 106.2596 112.8302 109.4032 109.6649 109.3653 108.844 106.5358 112.178 109.8302 109.9369 109.3934 109.3576 105.9511 113.5389 109.8129 109.8671 107.9152 108.7756 106.6854 113.3158 110.9999 111.2257 107.6524 107.8229 105.4361 109.3209 106.2954 106.1792 112.0798 112.2632 110.3495 121.6167 110.9433 127.4399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 35 35 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 31 31 32 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 14 14 5 5 5 5 5 5 5 5 5 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 3 12 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 1 33 34 1 33 34 1 33 34 2 3 2 3 2 0.1665 -179.717 178.1211 -59.8076 56.062 -59.736 62.3354 178.205 56.0687 178.1401 -65.9903 179.0918 -58.8524 56.9925 57.0064 179.0621 -65.0929 -58.8316 63.2242 179.0691 178.3285 56.4468 -59.364 56.2333 -65.6484 178.5408 -59.5966 178.5217 62.7109 179.0309 -58.8345 56.9207 56.9861 179.1207 -65.1241 -58.83 63.3046 179.0597 178.0612 56.075 -60.4323 -60.0034 178.0103 61.5031 55.941 -66.0452 177.4475 179.9345 -58.1823 58.0218 58.0287 179.912 -63.884 -58.1729 63.7103 179.9144 176.5143 -62.5829 54.4613 -61.478 59.4248 176.469 54.5443 175.4471 -67.5087 -179.3425 -58.0677 58.993 58.5253 179.8 -63.1392 -57.0997 64.175 -178.7643 -64.5234 53.0633 177.9224 173.5129 -68.9005 55.9587 58.1336 175.7203 -59.4206 -177.8758 2.2491 58.9854 -120.8897 -54.3247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 183.11490319999996 AuxInfo=1/0/N:4,5,6,7,8,9,10,11,12,13,14,1,2,3/CRV:11.3,14.1/rA:35FOO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s1s11;s2s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.991751 0.000000 12.882917 2.275361 0.000000 6.688178 7.450861 6.754485 0.000000 5.277715 8.774316 7.816065 1.532535 0.000000 7.777314 6.234421 5.300738 1.530677 2.558648 0.000000 4.277979 10.043821 9.250040 2.595465 1.531924 3.951786 0.000000 9.158956 4.894980 4.381671 2.557532 3.929575 1.532407 5.152479 0.000000 2.884023 11.328444 10.338551 3.953474 2.560173 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11.876460 0.000000 2.072973 14.892945 13.994376 7.345214 6.089378 8.659843 4.765885 9.925216 3.536942 11.228950 2.197649 12.484584 1.105589 13.775426 7.453443 7.435104 6.254482 6.267110 8.780156 8.784717 4.923643 4.915184 10.005770 9.986954 3.833918 3.802551 11.322853 11.340162 2.486211 2.520297 12.572236 12.569635 1.816036 0.000000 14.968427 0.995954 2.389632 8.386482 9.665837 7.086048 10.962858 5.813729 12.244129 4.515583 13.533632 3.274753 14.810547 1.970716 8.503452 8.499933 9.768141 9.736227 7.192425 7.210016 11.052386 11.046167 5.983513 5.979255 12.298213 12.339501 4.684744 4.689637 13.632261 13.597392 3.546386 3.525417 14.894906 15.716400 0.000000 3.4989216 0.1021078 0.1006317 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= 167 168 168 168 168 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8001 NPrTT= 39697 LenC2= 6309 LenP2D= 20303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.29D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 168 168 168 168 168 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -680.814244296788 -680.951905614638 -0.137661317850 -681.082120056982 -0.130214442345 -680.075577562665 1.006542494317 -681.091884116782 -1.016306554117 -681.205012765242 -0.113128648460 -681.206071510600 -0.001058745358 -681.206354727971 -0.000283217371 -681.206370792457 -0.000016064486 -681.206030591733 0.000340200724 -681.206029813819 0.000000777914 -681.206030842707 -0.000001028887 -681.206030853639 -0.000000010932 -681.206030867511 -0.000000013872 -681.206030868091 -0.000000000580 -681.206030868080 0.000000000011 -681.206030868107 -0.000000000027 -681.206030868 17 6.787140322264e+02 -3.261105767866e+03 1.067248499668e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854223. IVT= 120540 IEndB= 120540 NGot= 4160749568 MDV= 4021959498 LenX= 4021959498 LenY= 4021925933 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.44267661e-01 -1.11392801e+00 -3.88648602e-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 9 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005654829 0.052473518 0.053633091 0.019896795 -0.024778073 0.004950100 0.005465820 0.044465294 -0.008122817 -0.003772374 -0.000193722 0.000190857 0.000400711 0.003018681 -0.001047380 0.000803034 -0.002124622 0.000281939 0.006064971 0.001000604 -0.000001945 0.001199430 0.002231139 -0.001011638 0.003892310 -0.005320387 0.002260093 -0.001505610 0.001426206 0.001093025 0.000231864 0.005268795 -0.002624455 -0.005814105 0.005928464 -0.001298841 0.002084571 -0.044212929 -0.039176791 -0.026979081 -0.023068225 0.002529040 0.000310784 -0.004777847 0.007248354 0.000654679 -0.007091865 -0.005051248 -0.000448015 0.006722896 0.005080046 0.000541344 0.004932362 -0.007078519 0.000142467 0.004395707 -0.006996174 -0.000391109 0.006757624 0.004656911 -0.001386216 -0.004638633 0.007049877 0.000042116 -0.007102026 -0.005189875 -0.000111897 -0.004266559 0.007416244 -0.000464470 -0.007390917 -0.004663792 0.000394483 0.004220354 -0.007281043 -0.001320928 0.005217456 0.003874847 0.000241586 0.003390072 -0.005376221 0.000475324 0.005753443 0.002967670 -0.000406447 -0.005984415 -0.005173522 -0.001191755 -0.004480155 0.005991115 0.001402273 -0.006825615 0.004946571 0.002360206 -0.008084137 -0.000716050 0.001221297 0.002732890 -0.010361516 -0.008428879 -0.006685406 -0.001444860 0.010049651 0.007090027 -0.001553093 0.053633091 0.012090109 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -681.220154535746 -681.220183414104 -0.000028878359 -681.220183463798 -0.000000049694 -681.220183555024 -0.000000091226 -681.220183604501 -0.000000049477 -681.220183618242 -0.000000013740 -681.220183618356 -0.000000000114 -681.220183618350 0.000000000005 -681.220183618 8 6.777614024504e+02 -3.236480435222e+03 1.055586126261e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854223. IVT= 120540 IEndB= 120540 NGot= 4160749568 MDV= 4021959498 LenX= 4021959498 LenY= 4021925933 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 -24.232313 -18.809729 -18.768102 -10.038589 -9.966325 -9.917849 -9.901892 -9.896945 -9.893438 -9.891219 -9.889959 -9.889143 -9.888404 -9.887903 -1.048447 -1.015747 -0.935943 -0.739687 -0.730942 -0.709847 -0.680219 -0.643652 -0.603771 -0.566270 -0.535610 -0.520283 -0.515014 -0.512312 -0.443133 -0.440129 -0.435483 -0.421458 -0.419110 -0.411015 -0.400417 -0.392274 -0.377371 -0.368064 -0.364338 -0.353669 -0.341406 -0.334571 -0.328669 -0.317424 -0.310267 -0.304777 -0.292592 -0.288057 -0.281450 -0.280627 -0.278199 -0.275446 -0.274521 -0.270798 -0.258976 -0.233679 -0.051258 0.038089 0.038402 0.078327 0.081396 0.085421 0.092981 0.102989 0.108083 0.124330 0.130917 0.134426 0.137904 0.145251 0.150013 0.154082 0.158266 0.163799 0.166477 0.173849 0.180527 0.186880 0.190535 0.192558 0.194852 0.200333 0.213252 0.215875 0.220453 0.233820 0.236013 0.241175 0.243558 0.245108 0.261363 0.270673 0.275811 0.296667 0.301024 0.304104 0.306914 0.312255 0.319893 0.327042 0.336533 0.345224 0.362343 0.376310 0.376994 0.380784 0.386588 0.395722 0.414399 0.429387 0.437588 0.448161 0.455897 0.468167 0.477821 0.497667 0.502364 0.510594 0.515695 0.539025 0.546679 0.560707 0.591050 0.614958 0.651024 0.679791 0.723899 0.774062 0.803974 0.811452 0.822416 0.839512 0.860764 0.874204 0.902328 0.916818 0.938160 0.943623 0.951563 0.974573 0.978467 0.980157 0.994107 1.003035 1.013822 1.020432 1.036936 1.052888 1.090883 1.093995 1.120848 1.121306 1.134410 1.160192 1.164036 1.168520 1.172737 1.186066 1.196224 1.233863 1.303989 1.313266 1.384158 1.462263 1.548120 1.565828 1.677591 1.853090 22.388860 22.463534 22.518860 22.556310 22.586964 22.615686 22.642347 22.663094 22.677091 22.687415 22.690787 41.451924 41.521306 52.952420 37.170031 29.116236 29.117234 15.957876 15.960278 15.955915 15.957135 15.958029 15.958101 15.958132 15.958131 15.958136 15.958141 15.957959 3.671312 2.510589 2.858783 1.351082 1.392114 1.429920 1.476166 1.526609 1.588884 1.661411 1.657465 1.332551 1.228767 1.325503 1.635451 0.949561 1.203482 1.190436 1.308557 2.215703 1.391645 1.488413 1.310000 1.355095 1.323481 1.320361 1.871003 1.577580 1.262505 1.734296 1.350991 1.167200 1.291793 1.130763 1.320820 1.835971 1.772745 2.037785 1.214252 2.388726 1.848881 2.430715 2.264972 1.703251 2.176793 1.104321 0.935130 1.069811 1.021390 1.070569 1.114336 1.054118 1.148950 1.226105 2.022643 1.009930 1.300298 1.625150 1.220613 1.231399 1.218506 1.257747 1.210277 1.655470 1.226739 1.120178 1.146430 1.174090 1.374275 1.442753 1.506264 1.616486 1.394664 1.516069 1.534852 1.483525 1.410356 1.561627 1.133175 1.675416 1.165827 1.306518 1.214184 1.310287 1.583794 1.734711 1.706641 1.556829 1.593562 1.710748 1.526138 1.606953 1.970587 2.249289 1.380690 2.445608 2.131537 1.821994 2.254937 1.727960 2.525184 3.030311 3.050546 2.253101 1.885295 2.259851 1.258783 1.611446 2.194854 2.542420 2.599691 2.036031 2.377829 2.779752 2.589185 2.261393 3.023698 3.100718 2.825043 2.989464 3.050892 3.089070 3.088481 2.958737 3.098993 3.110744 2.872054 2.777825 3.171707 3.101228 3.046727 3.104829 2.538559 2.631387 2.613426 2.734637 2.612416 2.659224 2.601436 2.605978 2.607058 2.562098 2.569646 2.605654 2.846088 2.691200 2.781046 2.841327 2.794134 2.845274 3.233084 4.402153 5.154362 6.088416 57.404978 57.409071 57.412031 57.413336 57.410842 57.404664 57.395645 57.384004 57.377351 57.376108 57.370881 105.854764 105.843188 135.446539 6.777614024504D+02 PT1389.700S Thu Jun 1 16:57:37 2017 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 F O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.201319 -0.396292 -0.213968 -0.396337 -0.387061 -0.390456 -0.381677 -0.377130 -0.377539 -0.385258 -0.423180 -0.498089 -0.230319 0.153800 0.198990 0.196050 0.200103 0.193451 0.199146 0.202953 0.198432 0.190937 0.196310 0.193336 0.194963 0.225549 0.218482 0.221178 0.199114 0.221632 0.250530 0.249402 0.184042 0.194141 0.376082 0.00000 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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 1.13100 0.86141 1.01932 0.93392 1.41149 1.29361 1.20291 0.51704 0.45598 0.42483 1.13238 0.85936 0.95496 0.89075 0.98778 1.18990 1.26333 0.20471 0.42087 0.51409 1.13255 0.85916 0.97815 0.85284 1.30759 1.05186 1.01448 0.45120 0.21703 0.36603 1.17431 0.81421 0.72352 0.61909 0.85942 0.87958 0.91255 0.04960 0.14657 0.20337 1.17431 0.81421 0.72349 0.61986 0.85800 0.88007 0.91404 0.04793 0.14482 0.20714 1.17431 0.81421 0.72333 0.62076 0.85733 0.88091 0.91425 0.04725 0.14466 0.20796 1.17431 0.81422 0.72369 0.61982 0.85934 0.87878 0.91369 0.04640 0.14436 0.19560 1.17430 0.81422 0.72290 0.62214 0.85971 0.88100 0.91222 0.04593 0.14368 0.19241 1.17429 0.81425 0.72358 0.61733 0.85198 0.88415 0.92110 0.04035 0.13772 0.19758 1.17428 0.81426 0.72321 0.61979 0.84421 0.88869 0.92841 0.04596 0.11895 0.21823 1.17428 0.81423 0.72733 0.60837 0.85849 0.88631 0.92466 0.04155 0.14098 0.22811 1.17424 0.81419 0.72693 0.63569 0.85435 0.90202 0.93220 0.06842 0.15591 0.22405 1.17455 0.81411 0.76101 0.61052 0.94707 0.83324 0.74085 0.13474 0.11306 0.09131 1.17473 0.81392 0.81088 0.24963 0.85706 0.84471 0.70539 0.10216 0.08545 0.18501 0.51379 0.29190 0.51379 0.29463 0.51350 0.28844 0.51371 0.29338 0.51356 0.29051 0.51348 0.28866 0.51353 0.29113 0.51376 0.30018 0.51363 0.29446 0.51362 0.29572 0.51354 0.29889 0.51171 0.26622 0.51233 0.27101 0.51205 0.26852 0.50935 0.29617 0.51088 0.26607 0.50574 0.24208 0.50605 0.24188 0.51484 0.29271 0.51623 0.28318 0.47357 0.15130 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 F O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.251507 -0.418128 -0.230891 -0.382213 -0.383866 -0.384959 -0.370204 -0.368513 -0.362327 -0.375980 -0.404305 -0.487992 -0.220465 0.171056 0.194312 0.191577 0.198052 0.192915 0.195929 0.197858 0.195334 0.186065 0.191908 0.190655 0.187564 0.222068 0.216663 0.219430 0.194485 0.223048 0.252181 0.252068 0.192454 0.200591 0.375136 0.00000 6.19488637e-02 -1.14695993e+00 -5.38962749e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1575 -2.9153 -1.3699 3.2249 -91.5044 -93.6508 -85.8438 3.9103 14.0684 -0.0782 -1.1714 -3.3178 4.4892 3.9103 14.0684 -0.0782 162.2521 4.7904 -1.2924 -20.7473 -100.7007 -81.3219 12.8314 2.6717 -0.8421 20.6712 -10775.7499 -386.9163 -184.1494 470.2557 646.8680 -47.8213 9.2455 -12.6124 -2.1549 -2288.3512 -1997.0936 -87.8211 -28.5455 8.4003 0.2401 0 -681.2201836 6.952E-9 7.214E-6 -0.8709203,-2.4666788,3.3375991,2.9071994,10.4594755,-0.0581358 C01[X(C11H21F1O2)] 0.0619489 -1.1469599 -0.5389627 @ 0.000001256 0.000000825 -0.000018752 0.000010388 -0.000001189 0.000013442 0.000001612 -0.000020493 -0.000011564 0.000002986 -0.000000602 0.000002493 0.000003283 0.000001615 -0.000000746 -0.000001542 0.000002395 -0.000002374 -0.000010245 -0.000003934 0.000000772 0.000001601 0.000001908 0.000006634 -0.000002231 -0.000004459 -0.000001177 0.000001113 -0.000009252 -0.000005079 -0.000002600 0.000005866 0.000005571 0.000020330 0.000018980 0.000015748 -0.000001422 0.000000654 -0.000009335 -0.000022951 0.000016276 -0.000004813 -0.000000312 0.000008390 0.000004523 -0.000000378 -0.000001507 0.000010323 -0.000002076 0.000002046 -0.000010026 0.000000845 -0.000008587 -0.000004765 0.000001938 -0.000008966 -0.000003105 -0.000001315 0.000002626 -0.000010733 0.000001052 0.000006159 0.000005229 0.000001920 -0.000000747 0.000008601 -0.000000540 0.000010034 0.000004988 0.000000089 -0.000002623 0.000010746 -0.000000156 -0.000009317 -0.000006202 0.000001907 0.000003828 -0.000011612 0.000001341 -0.000006009 -0.000003177 -0.000003596 0.000005855 -0.000006835 0.000001946 -0.000007118 0.000007740 0.000001569 0.000004390 0.000005031 -0.000000637 0.000005508 0.000002032 -0.000006766 -0.000003940 0.000005383 0.000000512 -0.000010749 -0.000004277 0.000004270 0.000001371 0.000004901 -0.000003190 0.000000766 0.000000414 183.11490319999996 AuxInfo=1/0/N:4,5,6,7,8,9,10,11,12,13,14,1,2,3/CRV:11.3,14.1/rA:35FOO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s1s11;s2s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000068044 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H21FO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 183.11490319999996 0 1 AuxInfo=1/0/N:4,5,6,7,8,9,10,11,12,13,14,1,2,3/CRV:11.3,14.1/rA:35FOO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s1s11;s2s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14484.inp" -scrdir="/scratch/" chk=000068044-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 000068044 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 19 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 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 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| 0.000050 0.000013 0.155450 0.028648 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.708081e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 821.9127113378 182 420 182 56 56 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 35 35 35 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 0 183.11490319999996 AuxInfo=1/0/N:4,5,6,7,8,9,10,11,12,13,14,1,2,3/CRV:11.3,14.1/rA:35FOO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s1s11;s2s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.198472 0.000000 13.119727 2.321056 0.000000 6.797925 7.548760 6.839956 0.000000 5.423418 8.883519 7.908182 1.545117 0.000000 7.938891 6.319783 5.370774 1.544992 2.581701 0.000000 4.405574 10.129008 9.334207 2.580630 1.545186 3.963568 0.000000 9.295708 4.968445 4.446539 2.580540 3.963771 1.545070 5.161114 0.000000 3.026530 11.452907 10.465349 3.961907 2.579470 5.161168 1.544447 6.506408 0.000000 10.479829 3.788338 2.916494 3.958873 5.156598 2.574900 6.502534 1.544111 7.736064 0.000000 2.446106 12.701934 11.859172 5.153889 3.957347 6.501288 2.573267 7.734326 1.544461 9.060274 0.000000 11.811989 2.408887 2.482877 5.140183 6.488284 3.944228 7.720649 2.559696 9.051235 1.540212 10.293765 0.000000 1.472327 14.012094 13.023489 6.488430 5.147638 7.729256 3.941997 9.054705 2.568435 10.304135 1.526070 11.607090 0.000000 13.012264 1.407152 1.250133 6.468442 7.709276 5.127649 9.034637 3.921488 10.288703 2.553076 11.600226 1.515845 12.856523 0.000000 6.846070 7.629329 7.121052 1.110264 2.179361 2.180591 2.822667 2.802790 4.249596 4.249228 5.286782 5.254616 6.659475 6.643239 0.000000 7.193694 7.625485 7.127413 1.110550 2.180207 2.179532 2.794821 2.815654 4.248858 4.247003 5.254665 5.260819 6.667375 6.645872 1.776206 0.000000 5.223123 9.033373 7.901884 2.180235 1.109942 2.825877 2.179741 4.257596 2.794587 5.291110 4.247656 6.679232 5.250494 7.807540 2.522729 3.095718 0.000000 5.693908 9.004705 7.869865 2.180248 1.110225 2.796463 2.179939 4.247502 2.821028 5.259129 4.244917 6.660613 5.290419 7.779649 3.095144 2.548392 1.775737 0.000000 8.131148 6.496773 5.336709 2.179526 2.817537 1.110010 4.246487 2.179849 5.286410 2.794937 6.674130 4.230011 7.822919 5.246876 3.095614 2.528122 3.169180 2.575061 0.000000 7.810546 6.516721 5.334714 2.180552 2.804242 1.110002 4.257673 2.179698 5.274003 2.809257 6.689943 4.238594 7.803308 5.255881 2.543337 3.095690 2.592741 3.099866 1.775402 0.000000 4.493778 10.186554 9.548478 2.797453 2.179846 4.252682 1.110153 5.270091 2.177953 6.684272 2.814982 7.793780 4.216269 9.161459 2.582883 3.090458 2.545197 3.095249 4.782029 4.468157 0.000000 5.003832 10.185146 9.536759 2.819550 2.179476 4.247523 1.110769 5.285440 2.183176 6.677325 2.789019 7.801660 4.236995 9.157962 3.171905 2.576246 3.094972 2.524692 4.419048 4.787521 1.776539 0.000000 9.325158 5.095255 4.862185 2.814615 4.249452 2.178661 5.288635 1.110443 6.683782 2.183093 7.824782 2.790299 9.176474 4.204434 2.579477 3.153693 4.433559 4.780111 3.094512 2.527809 5.162176 5.489704 0.000000 9.584364 5.084534 4.886751 2.799693 4.249008 2.178807 5.264597 1.110630 6.681786 2.182981 7.796026 2.791213 9.180184 4.211695 3.107850 2.577036 4.788649 4.452440 2.540487 3.094566 5.418568 5.153120 1.776852 0.000000 3.455794 11.547669 10.427889 4.250654 2.795544 5.265211 2.181221 6.683399 1.110388 7.800323 2.180742 9.175905 2.831303 10.338371 4.784154 4.463731 3.087858 2.580199 5.155255 5.418863 3.095149 2.553890 7.032720 6.822589 0.000000 2.645428 11.581327 10.483124 4.259261 2.832577 5.306927 2.182423 6.700254 1.107465 7.843818 2.171810 9.200520 2.768222 10.378623 4.429456 4.790357 2.593333 3.185987 5.512551 5.186034 2.519772 3.098711 6.803334 7.046262 1.777479 0.000000 10.629490 4.079447 2.866836 4.249150 5.282531 2.811547 6.680055 2.183928 7.822727 1.107025 9.185921 2.174878 10.376403 2.792706 4.784953 4.434978 5.488453 5.149621 2.574674 3.143718 7.033535 6.786981 3.099952 2.542500 7.729742 7.988548 0.000000 10.398087 4.092684 2.822975 4.260050 5.283464 2.811912 6.699873 2.185207 7.825032 1.106905 9.211093 2.174326 10.373773 2.781112 4.463178 4.792660 5.183438 5.434139 3.119809 2.590743 6.840259 7.045771 2.545381 3.100794 7.915183 7.776651 1.767554 0.000000 3.392575 12.781785 12.038460 5.316440 4.266323 6.703742 2.845901 7.854705 2.186615 9.213906 1.110510 10.390408 2.145866 11.725398 5.538048 5.183880 4.798995 4.427605 6.794725 7.061354 3.210901 2.607856 8.011509 7.760405 2.513025 3.092753 9.279749 9.490663 0.000000 2.665999 12.735943 12.028937 5.250863 4.243751 6.676725 2.781891 7.794487 2.185267 9.185529 1.107774 10.336568 2.155064 11.692284 5.149904 5.383748 4.467972 4.776312 7.020528 6.836558 2.567289 3.062340 7.728759 7.874641 3.098637 2.557474 9.438591 9.318993 1.779554 0.000000 11.860481 2.637773 3.162164 5.284286 6.690300 4.255488 7.829581 2.811034 9.203430 2.196402 10.385173 1.108338 11.726267 2.131932 5.162648 5.468564 6.818085 7.034445 4.785907 4.452627 7.744793 7.962408 2.583577 3.131009 9.456439 9.301039 3.104023 2.555310 10.531148 10.310552 0.000000 12.074819 2.604307 3.187463 5.288177 6.700659 4.264577 7.825631 2.821525 9.213292 2.198848 10.376006 1.107796 11.740828 2.133765 5.456295 5.173120 7.061739 6.827234 4.457779 4.801424 7.929465 7.748885 3.142949 2.596241 9.312883 9.489321 2.552101 3.104998 10.355667 10.432417 1.763299 0.000000 2.075290 14.133191 13.019414 6.710029 5.283446 7.830015 4.271852 9.224873 2.803435 10.386672 2.196196 11.747370 1.106667 12.932746 7.047625 6.872484 5.403363 5.195857 7.770402 7.910186 4.785921 4.516096 9.470906 9.343745 2.616923 3.045769 10.344315 10.459108 2.569661 3.095236 11.965136 11.876460 0.000000 2.072972 14.892945 13.994375 7.345214 6.089378 8.659843 4.765884 9.925216 3.536941 11.228950 2.197649 12.484584 1.105589 13.775426 7.453443 7.435104 6.254482 6.267109 8.780157 8.784717 4.923642 4.915184 10.005771 9.986954 3.833918 3.802551 11.322853 11.340162 2.486211 2.520297 12.572235 12.569634 1.816036 0.000000 14.968427 0.995954 2.389633 8.386482 9.665837 7.086048 10.962859 5.813728 12.244130 4.515584 13.533632 3.274752 14.810547 1.970716 8.503452 8.499934 9.768142 9.736227 7.192424 7.210017 11.052386 11.046167 5.983513 5.979255 12.298213 12.339501 4.684744 4.689637 13.632261 13.597392 3.546386 3.525417 14.894906 15.716400 0.000000 C11H21FO2 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 0 183.11490319999996 AuxInfo=1/0/N:4,5,6,7,8,9,10,11,12,13,14,1,2,3/CRV:11.3,14.1/rA:35FOO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s1s11;s2s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.4989213 0.1021078 0.1006317 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= 8001 NPrTT= 39697 LenC2= 6309 LenP2D= 20303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.29D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 165 165 165 165 165 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -680.844499079227 -680.973209110041 -0.128710030814 -681.072092483815 -0.098883373774 -680.232519561572 0.839572922243 -681.136560933116 -0.904041371543 -681.214762690873 -0.078201757758 -681.219721259223 -0.004958568350 -681.220311850617 -0.000590591393 -681.220352623538 -0.000040772921 -681.220355521243 -0.000002897706 -681.220199746558 0.000155774685 -681.220199699185 0.000000047373 -681.220199824619 -0.000000125433 -681.220199869905 -0.000000045287 -681.220199877248 -0.000000007342 -681.220199877549 -0.000000000301 -681.220199877548 0.000000000001 -681.220199878 17 6.777613671155e+02 -3.236480389250e+03 1.055586110919e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854167. IVT= 120484 IEndB= 120484 NGot= 402653184 MDV= 263863170 LenX= 263863170 LenY= 263829605 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= 16653 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141743947. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.06D-15 1.00D-09 XBig12= 1.25D+02 3.93D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.06D-15 1.00D-09 XBig12= 3.71D+01 1.45D+00. 105 vectors produced by pass 2 Test12= 7.06D-15 1.00D-09 XBig12= 1.17D-01 6.71D-02. 104 vectors produced by pass 3 Test12= 7.06D-15 1.00D-09 XBig12= 6.08D-05 9.31D-04. 44 vectors produced by pass 4 Test12= 7.06D-15 1.00D-09 XBig12= 4.75D-09 6.26D-06. 4 vectors produced by pass 5 Test12= 7.06D-15 1.00D-09 XBig12= 2.82D-13 5.80D-08. 1 vectors produced by pass 6 Test12= 7.06D-15 1.00D-09 XBig12= 1.43D-16 1.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 468 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.272 0.175 113.309 1.469 -3.177 98.282 192.924 -4.550 209.222 0.733 -7.183 173.423 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1289.200S Thu Jun 1 17:03:30 2017 -24.23231 -18.80973 -18.76810 -10.03859 -9.96632 -9.91785 -9.90189 -9.89695 -9.89344 -9.89122 -9.88996 -9.88914 -9.88841 -9.88790 -1.04845 -1.01575 -0.93594 -0.73969 -0.73094 -0.70985 -0.68022 -0.64365 -0.60377 -0.56627 -0.53561 -0.52028 -0.51501 -0.51231 -0.44313 -0.44013 -0.43548 -0.42146 -0.41911 -0.41102 -0.40042 -0.39227 -0.37737 -0.36806 -0.36434 -0.35367 -0.34141 -0.33457 -0.32867 -0.31742 -0.31027 -0.30478 -0.29259 -0.28806 -0.28145 -0.28063 -0.27820 -0.27545 -0.27452 -0.27080 -0.25898 -0.23368 -0.05126 0.03809 0.03840 0.07833 0.08140 0.08542 0.09298 0.10299 0.10808 0.12433 0.13092 0.13442 0.13790 0.14525 0.15001 0.15408 0.15827 0.16380 0.16648 0.17385 0.18053 0.18688 0.19054 0.19256 0.19485 0.20033 0.21325 0.21587 0.22045 0.23382 0.23601 0.24118 0.24356 0.24511 0.26136 0.27067 0.27582 0.29667 0.30102 0.30410 0.30691 0.31226 0.31989 0.32704 0.33653 0.34523 0.36234 0.37631 0.37700 0.38079 0.38659 0.39572 0.41440 0.42939 0.43759 0.44816 0.45590 0.46817 0.47782 0.49767 0.50236 0.51059 0.51570 0.53903 0.54668 0.56071 0.59105 0.61496 0.65103 0.67979 0.72390 0.77406 0.80397 0.81145 0.82242 0.83951 0.86076 0.87420 0.90233 0.91682 0.93816 0.94362 0.95156 0.97457 0.97847 0.98016 0.99411 1.00304 1.01382 1.02043 1.03694 1.05289 1.09088 1.09399 1.12085 1.12131 1.13441 1.16019 1.16404 1.16852 1.17274 1.18607 1.19622 1.23386 1.30399 1.31326 1.38416 1.46226 1.54812 1.56583 1.67759 1.85309 22.38886 22.46353 22.51886 22.55631 22.58696 22.61568 22.64235 22.66309 22.67709 22.68741 22.69078 41.45192 41.52131 52.95242 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 F O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.251506 -0.418126 -0.230898 -0.382234 -0.383863 -0.384959 -0.370235 -0.368524 -0.362308 -0.375982 -0.404320 -0.487992 -0.220459 0.171062 0.194319 0.191583 0.198054 0.192918 0.195933 0.197859 0.195340 0.186073 0.191913 0.190658 0.187562 0.222067 0.216664 0.219430 0.194487 0.223054 0.252183 0.252069 0.192451 0.200590 0.375135 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 F O O C C C C C C C C C C C -0.251506 -0.042991 -0.230898 0.003668 0.007109 0.008834 0.011178 0.014047 0.047321 0.060112 0.013220 0.016260 0.172582 0.171062 0.00000 6.63471995e-02 -1.15975235e+00 -5.10302126e-01 1.67272058e+02 1.74514621e-01 1.13308979e+02 1.46943938e+00 -3.17742787e+00 9.82821706e+01 -20.9007 -0.0009 -0.0008 0.0006 0.5389 9.5102 11.9228 17.0370 32.7340 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.8450 16.8409 32.5794 44.6791 49.8916 75.4008 82.3182 93.3180 115.0643 123.8158 140.4230 151.9574 168.7072 181.6688 246.0629 309.6880 345.0045 400.4796 462.4024 480.4279 500.7805 518.2852 588.8373 639.6193 720.6280 723.8092 734.2675 757.5079 797.1215 846.3634 856.8986 874.7085 900.8426 950.6123 988.7101 995.3664 1009.2071 1026.6768 1039.3334 1062.1395 1069.8661 1082.2213 1083.8502 1090.4659 1111.7611 1116.9597 1137.5712 1184.8220 1199.8580 1215.0676 1231.1446 1238.9549 1256.9270 1263.2203 1279.4967 1283.0458 1286.5143 1290.9709 1296.2342 1297.0694 1316.6146 1341.9812 1356.1528 1359.6071 1369.0369 1373.8181 1374.2884 1437.3528 1442.4271 1460.3449 1460.6286 1464.3358 1467.2147 1467.7692 1475.9528 1483.1212 1488.0842 1669.4283 2948.2543 2949.0459 2951.0135 2955.5951 2962.2719 2965.6359 2971.4300 2982.9828 2985.4716 2988.8013 2994.8948 2997.5937 3000.5402 3014.6359 3023.8248 3029.7083 3036.7467 3049.9750 3060.8793 3073.7686 3510.2134 4.5623 6.3034 4.4536 3.4155 2.4141 2.2704 3.3321 2.8775 2.6527 2.3422 2.4146 1.9903 3.0325 4.4396 3.1098 3.6871 3.7399 3.6643 3.2253 3.2668 1.8058 2.8077 4.6588 1.3109 1.0609 1.0879 1.1525 1.2783 1.4239 1.7189 4.8759 2.0083 1.5864 1.4715 4.9538 3.4992 1.3458 3.4684 2.2034 2.8848 2.3372 2.0734 2.2149 2.2222 3.3690 1.4642 1.5631 1.2957 1.5098 1.3147 1.3848 1.3786 1.3687 1.3033 1.0716 1.1870 1.1696 1.1448 1.1173 1.1251 1.3998 1.4812 1.6523 1.6321 1.5886 1.3293 1.7056 1.0848 1.0816 1.0697 1.0777 1.0638 1.0925 1.0885 1.0959 1.0993 1.1005 8.2106 1.0591 1.0587 1.0592 1.0598 1.0603 1.0615 1.0626 1.0958 1.0615 1.0974 1.0599 1.0999 1.0591 1.1004 1.0981 1.0997 1.1037 1.1027 1.1031 1.1107 1.0639 0.0002 0.0011 0.0028 0.0040 0.0035 0.0076 0.0133 0.0148 0.0207 0.0212 0.0281 0.0271 0.0509 0.0863 0.1109 0.2083 0.2623 0.3463 0.4063 0.4443 0.2668 0.4444 0.9517 0.3160 0.3246 0.3358 0.3661 0.4322 0.5331 0.7255 2.1094 0.9053 0.7585 0.7835 2.8531 2.0426 0.8076 2.1540 1.4023 1.9175 1.5762 1.4308 1.5330 1.5569 2.4535 1.0763 1.1918 1.0717 1.2807 1.1436 1.2366 1.2468 1.2741 1.2253 1.0336 1.1513 1.1406 1.1241 1.1061 1.1153 1.4297 1.5717 1.7905 1.7775 1.7542 1.4782 1.8979 1.3205 1.3258 1.3441 1.3546 1.3440 1.3857 1.3817 1.4066 1.4247 1.4358 13.4822 5.4237 5.4250 5.4344 5.4548 5.4817 5.5006 5.5277 5.7450 5.5745 5.7756 5.6013 5.8232 5.6181 5.8919 5.9157 5.9475 5.9966 6.0437 6.0889 6.1826 7.7237 1.2296 0.2629 0.0430 0.6462 1.9796 0.5788 1.9755 0.6104 0.3961 0.1555 0.1444 0.0849 4.7136 0.5756 1.4062 3.8082 1.0086 0.6991 1.5629 33.2702 26.9773 3.0713 14.1098 129.6116 18.0674 2.3087 5.5607 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