Gaussian 09 GINC-KIMIK2125 CBGUSER 000061416 EM64L-G09RevD.01 3-Jun-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 212.15929999999992 0 1 AuxInfo=1/0/N:17,15,16,7,14,11,6,9,4,10,5,8,12,3,13,2,1/E:(2,3)/CRV:8.3,13.3,15.3,16.1/rA:45OO1CCCCCCC3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5;s6;;s10;s9;s1s2s10;s11;s12;s12;s14;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s10;s10;s11;s11;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29968.inp" -scrdir="/scratch/" chk=000061416.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 000061416 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 10 11 11 11 12 12 14 14 14 15 15 15 16 16 16 17 17 17 8 13 13 4 5 7 18 6 19 20 8 21 22 9 23 24 25 26 27 28 29 12 30 11 13 31 32 14 33 34 15 16 17 35 36 37 38 39 40 41 42 43 44 45 1.4223 1.3701 1.2233 1.5466 1.5403 1.5339 1.0969 1.5356 1.0981 1.0986 1.525 1.0968 1.095 1.5032 1.0926 1.097 1.0952 1.0955 1.0939 1.0938 1.0967 1.3467 1.0898 1.5278 1.5117 1.0959 1.0957 1.528 1.0973 1.0973 1.5021 1.5062 1.5201 1.0962 1.0962 1.0946 1.0949 1.0948 1.095 1.0961 1.0921 1.0947 1.0945 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 8 4 4 4 5 5 7 3 3 3 6 6 19 3 3 3 8 8 21 4 4 4 9 9 23 3 3 3 25 25 26 1 1 1 5 5 28 6 6 12 11 11 11 13 13 31 10 10 10 14 14 33 9 9 15 1 1 2 11 11 11 17 17 35 12 12 12 37 37 38 12 12 12 40 40 41 14 14 14 43 43 44 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 5 7 18 7 18 18 6 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 25 26 27 26 27 27 5 28 29 28 29 29 12 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 16 16 2 10 10 17 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 115.8476 111.5943 108.8352 108.2806 111.4694 109.1861 107.3333 115.669 109.3065 108.7812 108.1651 108.444 106.0499 113.8822 109.7372 109.3546 108.9555 107.7119 106.9547 112.7437 108.8613 107.8733 112.5687 107.9235 106.5781 111.2854 110.7621 111.519 107.931 108.3203 106.8407 108.6708 108.0761 111.6776 111.6651 110.6538 106.0793 128.4013 114.8543 116.7156 112.0123 109.6596 109.8158 108.1739 108.0364 109.0774 111.3436 109.6985 109.6059 109.8079 109.607 106.6648 125.5921 120.2391 114.1685 125.566 109.2003 125.2336 111.4905 109.8966 109.8137 109.0633 109.2401 107.2353 110.5387 111.5162 110.3704 107.8174 108.7525 107.7388 109.9899 109.9587 114.2119 108.0049 108.5789 105.8555 111.0181 110.2658 110.9871 108.0754 108.3121 108.0758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 13 13 13 8 8 5 5 5 7 7 7 18 18 18 4 4 4 7 7 7 18 18 18 4 4 4 5 5 5 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 23 23 24 24 6 6 30 30 13 13 13 31 31 31 32 32 32 11 11 31 31 32 32 10 10 10 33 33 33 34 34 34 9 9 9 16 16 16 9 9 9 15 15 15 11 11 11 35 35 35 36 36 36 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 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 12 12 12 14 14 14 14 14 14 14 14 14 8 8 8 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 5 28 29 2 10 6 19 20 6 19 20 6 19 20 8 21 22 8 21 22 8 21 22 25 26 27 25 26 27 25 26 27 9 23 24 9 23 24 9 23 24 1 28 29 1 28 29 1 28 29 12 30 12 30 12 30 15 16 15 16 14 33 34 14 33 34 14 33 34 1 2 1 2 1 2 17 35 36 17 35 36 17 35 36 37 38 39 37 38 39 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 89.9969 -148.6568 -32.3449 0.0061 179.9136 58.7203 -63.6147 -178.9906 -177.8496 59.8154 -55.5605 -61.4774 176.1876 60.8118 -176.893 60.6761 -56.3505 61.1842 -61.2467 -178.2733 -57.2288 -179.6597 63.3137 -68.2574 51.8124 170.6629 55.2472 175.317 -65.8324 174.7647 -65.1655 53.6851 57.4349 -68.225 176.4998 -179.6256 54.7144 -60.5608 -65.0334 169.3067 54.0315 58.8531 -60.2671 -178.1865 -178.2875 62.5922 -55.3271 -62.6059 178.2739 60.3545 -144.4352 37.6011 -20.8047 161.2316 96.5291 -81.4346 179.9976 0.1966 -2.071 178.128 178.399 -59.8427 56.9568 -61.4896 60.2687 177.0682 58.3553 -179.8864 -63.0869 179.0671 -1.025 58.0928 -121.9994 -59.8558 120.0521 -178.4279 -57.3771 60.3547 59.8774 -179.0718 -61.34 -56.9863 64.0645 -178.2037 118.7237 -1.2058 -120.9238 -61.4647 178.6058 58.8877 103.3097 -137.8717 -19.0553 -76.5129 42.3057 161.122 60.3606 -179.8914 -60.163 -61.1751 58.5729 178.3013 -178.0884 -58.3405 61.3879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 270 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 45 45 45 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= 12561 NPrTT= 61866 LenC2= 11385 LenP2D= 35661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.02D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00161 0.00282 0.00336 0.00388 0.00398 0.00446 0.00499 0.00514 0.00614 0.00715 0.00948 0.01392 0.01540 0.01789 0.02333 0.03011 0.03356 0.03429 0.03575 0.03595 0.03766 0.03823 0.04117 0.04602 0.04694 0.04773 0.04844 0.04892 0.04954 0.05159 0.05366 0.05390 0.05445 0.05520 0.05557 0.05624 0.05689 0.06579 0.06885 0.07058 0.07260 0.07300 0.08332 0.08383 0.08669 0.08850 0.09476 0.09637 0.11800 0.12163 0.12239 0.12611 0.12713 0.13085 0.13256 0.14150 0.15699 0.15938 0.15994 0.15999 0.16000 0.16000 0.16004 0.16008 0.16013 0.16020 0.16079 0.16123 0.16458 0.16947 0.18502 0.20923 0.21898 0.21948 0.22252 0.22500 0.23102 0.23826 0.24058 0.24700 0.25217 0.25633 0.25836 0.28436 0.28708 0.28940 0.29296 0.29537 0.29719 0.30305 0.30561 0.30810 0.31604 0.32088 0.32144 0.33532 0.33861 0.33911 0.33976 0.34000 0.34022 0.34057 0.34084 0.34089 0.34110 0.34120 0.34153 0.34170 0.34196 0.34207 0.34226 0.34259 0.34265 0.34274 0.34276 0.34295 0.34353 0.34376 0.34447 0.34508 0.34645 0.34742 0.35447 0.37977 0.49231 0.56205 0.63760 0.94453 RFO step: Lambda=-5.67850915D-08. 1 2 3 0.00197046 0.00000292 0.00000000 0.00000160 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.83097 2.64001 2.37003 2.93475 2.93134 2.92396 2.09527 2.93966 2.09902 2.09769 2.90478 2.10001 2.08704 2.86730 2.08740 2.10017 2.09384 2.09026 2.08775 2.08100 2.08787 2.58043 2.08453 2.91329 2.87326 2.09753 2.08926 2.91961 2.09191 2.09318 2.87626 2.87136 2.91717 2.09626 2.09758 2.09471 2.08697 2.09663 2.09432 2.09366 2.08279 2.09037 2.08887 2.09029 2.03765 1.94682 1.91906 1.88060 1.95266 1.87412 1.88763 2.02192 1.90590 1.88422 1.89820 1.89226 1.85416 2.00686 1.90830 1.92172 1.87226 1.88260 1.86652 1.97568 1.92215 1.87255 1.93557 1.90458 1.84768 1.93596 1.93306 1.95452 1.87835 1.88606 1.87286 1.94360 1.80219 1.89153 1.96798 1.93110 1.92243 2.23742 1.99635 2.04936 1.97862 1.92045 1.94954 1.86538 1.89715 1.84616 1.95949 1.90588 1.91212 1.91866 1.91440 1.85006 2.10709 2.17789 1.99820 2.15105 1.92681 2.20518 1.96559 1.91173 1.90594 1.91128 1.91146 1.85452 1.93730 1.95400 1.93806 1.88562 1.85465 1.89042 1.93397 1.92651 1.97450 1.86847 1.87579 1.88041 1.93691 1.94540 1.93716 1.88174 1.87766 1.88226 1.39320 -2.77366 -0.73481 0.07542 -3.04858 1.04411 -1.10557 -3.11431 -3.06229 1.07122 -0.93753 -1.00871 3.12480 1.11606 -3.04763 1.12878 -0.91705 1.07768 -1.02909 -3.07492 -0.99091 -3.09768 1.13967 -1.14385 0.94074 3.03064 1.02957 3.11416 -1.07913 3.09012 -1.10847 0.98142 1.00962 -1.16826 3.11177 -3.11986 0.98545 -1.01771 -1.11086 2.99445 0.99129 0.94331 -1.07319 3.04822 3.06971 1.05322 -1.10856 -1.20826 3.05843 0.89666 -2.32318 0.82981 -0.15259 3.00040 1.87616 -1.25403 -3.13545 0.00654 -0.00556 3.13644 -3.02089 -0.88834 1.13077 -0.93319 1.19936 -3.06472 1.11176 -3.03888 -1.01976 -2.86905 0.29082 1.29524 -1.82808 -0.68997 2.46989 -3.12882 -0.99742 1.02685 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0.00010 -0.00009 -0.00009 0.00004 0.00004 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00002 -0.00115 -0.00114 -0.00134 0.00100 0.00126 0.00042 0.00039 0.00033 0.00049 0.00046 0.00040 0.00045 0.00042 0.00036 -0.00062 -0.00048 -0.00046 -0.00076 -0.00062 -0.00059 -0.00073 -0.00059 -0.00056 -0.00016 -0.00011 -0.00017 -0.00020 -0.00016 -0.00021 -0.00014 -0.00010 -0.00015 -0.00018 -0.00010 -0.00021 -0.00014 -0.00006 -0.00016 -0.00017 -0.00008 -0.00019 -0.00059 -0.00060 -0.00047 -0.00082 -0.00082 -0.00069 -0.00067 -0.00067 -0.00054 0.00032 0.00007 0.00025 0.00000 0.00037 0.00012 -0.00026 -0.00011 0.00000 0.00015 0.00059 0.00059 0.00061 0.00016 0.00015 0.00018 0.00035 0.00034 0.00037 0.00333 0.00361 0.00379 0.00407 0.00356 0.00383 0.00011 0.00011 0.00014 0.00020 0.00020 0.00023 0.00011 0.00012 0.00015 -0.00120 -0.00120 -0.00114 -0.00133 -0.00134 -0.00128 -0.00230 -0.00224 -0.00236 -0.00215 -0.00210 -0.00222 0.00003 0.00001 -0.00001 -0.00001 -0.00003 -0.00004 0.00000 -0.00002 -0.00004 2.83103 2.63989 2.37003 2.93483 2.93138 2.92395 2.09527 2.93973 2.09906 2.09770 2.90476 2.10002 2.08705 2.86732 2.08741 2.10020 2.09385 2.09028 2.08777 2.08103 2.08793 2.58040 2.08460 2.91335 2.87342 2.09757 2.08921 2.91965 2.09191 2.09321 2.87625 2.87145 2.91722 2.09628 2.09759 2.09470 2.08702 2.09663 2.09434 2.09369 2.08286 2.09040 2.08890 2.09030 2.03765 1.94667 1.91923 1.88055 1.95270 1.87420 1.88755 2.02188 1.90594 1.88428 1.89822 1.89218 1.85417 2.00693 1.90811 1.92168 1.87222 1.88272 1.86661 1.97558 1.92216 1.87255 1.93556 1.90461 1.84777 1.93604 1.93301 1.95440 1.87837 1.88609 1.87290 1.94380 1.80210 1.89148 1.96795 1.93117 1.92230 2.23744 1.99634 2.04936 1.97851 1.92022 1.94968 1.86522 1.89732 1.84636 1.95946 1.90580 1.91215 1.91872 1.91439 1.85011 2.10723 2.17779 1.99816 2.15106 1.92688 2.20509 1.96560 1.91176 1.90592 1.91126 1.91144 1.85454 1.93730 1.95406 1.93798 1.88559 1.85474 1.89039 1.93407 1.92642 1.97441 1.86851 1.87584 1.88041 1.93692 1.94540 1.93718 1.88172 1.87767 1.88224 1.39204 -2.77479 -0.73616 0.07641 -3.04731 1.04453 -1.10518 -3.11398 -3.06180 1.07168 -0.93713 -1.00826 3.12522 1.11642 -3.04825 1.12830 -0.91751 1.07692 -1.02971 -3.07552 -0.99164 -3.09827 1.13910 -1.14401 0.94063 3.03047 1.02936 3.11400 -1.07935 3.08998 -1.10857 0.98127 1.00944 -1.16835 3.11156 -3.12000 0.98539 -1.01788 -1.11103 2.99437 0.99110 0.94271 -1.07379 3.04776 3.06890 1.05240 -1.10924 -1.20893 3.05776 0.89612 -2.32286 0.82989 -0.15234 3.00040 1.87653 -1.25391 -3.13571 0.00644 -0.00556 3.13659 -3.02030 -0.88775 1.13138 -0.93303 1.19951 -3.06454 1.11211 -3.03853 -1.01940 -2.86572 0.29442 1.29904 -1.82401 -0.68641 2.47373 -3.12871 -0.99731 1.02699 1.02929 -3.12249 -1.09819 -0.99847 1.13293 -3.12596 2.05967 -0.04905 -2.16440 -1.08243 3.09204 0.97669 1.96804 -2.24831 -0.13994 -1.17303 0.89381 3.00217 1.04508 -3.14046 -1.04199 -1.08660 1.01104 3.10951 -3.11375 -1.01611 1.08237 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000012 0.008112 0.001972 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.767359e-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 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 10 11 11 11 12 12 14 14 14 15 15 15 16 16 16 17 17 17 8 13 13 4 5 7 18 6 19 20 8 21 22 9 23 24 25 26 27 28 29 12 30 11 13 31 32 14 33 34 15 16 17 35 36 37 38 39 40 41 42 43 44 45 1.4981 1.397 1.2542 1.553 1.5512 1.5473 1.1088 1.5556 1.1108 1.1101 1.5371 1.1113 1.1044 1.5173 1.1046 1.1114 1.108 1.1061 1.1048 1.1012 1.1049 1.3655 1.1031 1.5416 1.5205 1.11 1.1056 1.545 1.107 1.1077 1.522 1.5195 1.5437 1.1093 1.11 1.1085 1.1044 1.1095 1.1083 1.1079 1.1022 1.1062 1.1054 1.1061 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 8 4 4 4 5 5 7 3 3 3 6 6 19 3 3 3 8 8 21 4 4 4 9 9 23 3 3 3 25 25 26 1 1 1 5 5 28 6 6 12 11 11 11 13 13 31 10 10 10 14 14 33 9 9 15 1 1 2 11 11 11 17 17 35 12 12 12 37 37 38 12 12 12 40 40 41 14 14 14 43 43 44 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 5 7 18 7 18 18 6 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 25 26 27 26 27 27 5 28 29 28 29 29 12 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 16 16 2 10 10 17 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 116.7485 111.5445 109.9541 107.7507 111.8794 107.3794 108.1532 115.8473 109.2 107.958 108.7591 108.4186 106.2354 114.9847 109.3373 110.1067 107.2726 107.865 106.9438 113.1983 110.1311 107.2893 110.9001 109.1242 105.8642 110.9223 110.7562 111.9858 107.6217 108.0631 107.3068 111.3602 103.2578 108.3765 112.7571 110.6438 110.147 128.1947 114.3826 117.4197 113.3665 110.0336 111.7002 106.8782 108.6989 105.777 112.2705 109.199 109.5567 109.9313 109.687 106.0006 120.7275 124.7838 114.4887 123.2459 110.3979 126.3475 112.6202 109.5339 109.2023 109.5082 109.5187 106.2562 110.999 111.9558 111.0429 108.0381 106.2639 108.3133 110.8084 110.381 113.1304 107.0553 107.4751 107.7395 110.9768 111.4633 110.9909 107.8155 107.5819 107.8454 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 13 13 13 8 8 5 5 5 7 7 7 18 18 18 4 4 4 7 7 7 18 18 18 4 4 4 5 5 5 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 23 23 24 24 6 6 30 30 13 13 13 31 31 31 32 32 32 11 11 31 31 32 32 10 10 10 33 33 33 34 34 34 9 9 9 16 16 16 9 9 9 15 15 15 11 11 11 35 35 35 36 36 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 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 12 12 12 14 14 14 14 14 14 14 14 8 8 8 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 5 28 29 2 10 6 19 20 6 19 20 6 19 20 8 21 22 8 21 22 8 21 22 25 26 27 25 26 27 25 26 27 9 23 24 9 23 24 9 23 24 1 28 29 1 28 29 1 28 29 12 30 12 30 12 30 15 16 15 16 14 33 34 14 33 34 14 33 34 1 2 1 2 1 2 17 35 36 17 35 36 17 35 36 37 38 39 37 38 39 40 41 42 40 41 42 43 44 45 43 44 45 43 44 79.8243 -158.9188 -42.1017 4.3211 -174.6706 59.8229 -63.3444 -178.4369 -175.4565 61.3762 -53.7163 -57.7949 179.0378 63.9453 -174.6163 64.6744 -52.5432 61.7468 -58.9625 -176.1801 -56.775 -177.4843 65.2981 -65.5376 53.9006 173.6428 58.9898 178.4281 -61.8297 177.0509 -63.5108 56.2314 57.847 -66.9361 178.2912 -178.7548 56.4621 -58.3106 -63.6474 171.5695 56.7968 54.0476 -61.4892 174.6504 175.8817 60.3449 -63.5155 -69.2281 175.2351 51.3747 -133.1085 47.5447 -8.743 171.9103 107.496 -71.8507 -179.6482 0.3749 -0.3185 179.7046 -173.0842 -50.8981 64.7885 -53.4681 68.718 -175.5954 63.6991 -174.1148 -58.4282 -164.3845 16.6625 74.212 -104.741 -39.5325 141.5145 -179.268 -57.148 58.8343 58.9627 -178.9173 -62.935 -57.2149 64.9052 -179.1126 118.0788 -2.7419 -123.9457 -61.942 177.2373 56.0335 112.8917 -128.69 -7.8829 -67.0864 51.3318 172.139 59.877 -179.9357 -59.701 -62.2575 57.9298 178.1645 -178.4045 -58.2173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 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4.192739 4.952853 6.397219 4.256867 5.933972 6.953216 5.581577 2.607150 3.801500 3.051169 1.782131 0.000000 5.025350 3.784564 4.417141 4.071568 3.965504 2.776423 5.949925 4.905560 2.737470 5.213102 5.532267 2.199829 4.427630 6.593416 3.521497 1.102168 7.329148 4.380951 4.529638 4.881411 4.451357 2.908587 2.054894 3.311914 6.313374 6.484655 6.493249 5.936271 4.951013 3.827810 4.949486 6.222166 4.725503 6.136658 7.431412 6.313047 3.824909 4.370146 3.857621 1.782313 1.785041 0.000000 6.480305 5.472385 8.890315 9.780481 8.455623 9.276874 9.854843 7.722215 8.199592 4.264074 2.836027 7.142863 5.316896 2.197557 6.382396 6.960045 1.106177 8.052941 10.666863 10.245836 9.428832 7.988143 9.105376 10.199870 10.713450 10.337795 9.460349 8.396846 7.600252 8.479905 4.784282 4.492987 3.177154 2.609334 2.547827 3.108118 6.678737 6.842474 5.279142 6.057290 7.077904 7.838532 0.000000 7.147856 6.387803 9.202455 9.954308 9.049871 9.394465 10.169490 8.499363 8.123052 4.760167 3.534146 7.077811 6.060529 2.203096 5.996330 7.181641 1.105381 8.243172 10.939496 10.251204 10.099628 8.583873 9.402732 10.227053 11.124142 10.476930 9.848454 9.167509 8.575895 8.216248 4.893536 4.992848 3.828393 3.815210 2.526911 2.529229 6.169078 6.265778 4.964472 6.476765 7.197038 8.188852 1.787093 0.000000 6.540479 5.278958 8.470876 9.107849 8.137982 8.372513 9.620563 7.720365 7.189664 4.271005 2.834846 6.001403 5.265264 2.197703 5.105263 5.810126 1.106133 7.618775 10.025225 9.543712 9.130111 7.508346 8.227027 9.183269 10.488206 10.037780 9.420491 8.540470 7.668090 7.494426 4.470754 4.853991 2.626988 3.151022 3.107451 2.546958 5.190521 5.663544 4.064871 5.060613 5.730076 6.783805 1.785040 1.787397 0.000000 0.5475293 0.2631326 0.2067513 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= 216 217 220 220 221 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 12561 NPrTT= 61866 LenC2= 11411 LenP2D= 35823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.05D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 218 218 218 218 218 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -737.312174842560 -737.395789512297 -0.083614669737 -737.691544445366 -0.295754933069 -736.455480853651 1.236063591715 -737.687271976436 -1.231791122785 -737.829123282532 -0.141851306096 -737.829879330152 -0.000756047620 -737.830250405205 -0.000371075053 -737.830295138496 -0.000044733292 -737.830303553327 -0.000008414831 -737.830307484974 -0.000003931647 -737.830307777324 -0.000000292349 -737.830307684855 0.000000092469 -737.830307873124 -0.000000188269 -737.830307883902 -0.000000010778 -737.830307884224 -0.000000000322 -737.830307884253 -0.000000000029 -737.830307884292 -0.000000000039 -737.830307884 18 7.349346067675e+02 -4.291475634533e+03 1.531539109037e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335023186. IVT= 175032 IEndB= 175032 NGot= 4160749568 MDV= 3831574811 LenX= 3831574811 LenY= 3831523294 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.11157423e-01 1.28700981e-02 5.01016208e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011539613 0.007382872 0.019456463 -0.003010292 -0.003035986 -0.043438906 -0.009434064 -0.000357074 -0.000792296 0.002146405 0.000850510 0.000043305 -0.000607080 -0.002694662 0.001855767 0.000574279 0.000579141 0.002461324 0.002227724 0.000811439 0.002323501 -0.031147639 0.010385905 -0.017399909 -0.001626380 0.001696444 0.012343053 0.002424250 -0.003117587 -0.008602739 -0.000518607 0.002182886 0.003819680 -0.000502246 -0.002450841 -0.016839359 0.019072954 -0.006640707 0.037126890 -0.001065317 -0.000409683 -0.003717047 -0.007234737 0.003711010 0.008204949 0.003066934 -0.004855751 -0.003305209 0.005170815 -0.002438343 0.002222973 0.006922666 -0.003047956 0.001790227 -0.006324876 0.003613431 -0.003783065 -0.001801224 -0.000693418 0.007101557 -0.006740781 0.002640085 -0.004352297 0.003309776 -0.004784056 -0.004526276 0.003384095 -0.000521367 -0.007237630 -0.007728568 -0.005681863 -0.002095011 -0.005819108 0.003015996 -0.004370138 -0.003459203 -0.002435798 0.005427240 0.003535744 0.006265075 0.001802186 -0.000987906 0.003181788 0.007750205 0.005252956 -0.001938924 -0.005902504 -0.002136848 0.001917201 0.009363031 -0.003224886 -0.000603728 0.007616672 -0.000167555 0.004188102 0.007046639 -0.001650643 -0.004799660 -0.003981516 0.001900965 0.002851332 -0.004956777 0.000891983 0.006683140 0.005012789 -0.003669367 -0.003860385 0.006623199 0.003863209 -0.007188105 -0.001912818 -0.000421943 0.000693496 0.007024298 0.008659737 0.001633587 -0.002929410 0.006026783 0.004642091 -0.005757190 0.005804949 -0.005420002 -0.002539725 -0.005695877 0.003120709 -0.001802463 0.003256802 0.003581974 -0.005241926 0.006806202 -0.002776841 0.003198087 -0.000863695 -0.005875476 -0.004129828 0.043438906 0.007865523 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -737.844782469954 -737.844800201316 -0.000017731362 -737.844800029023 0.000000172293 -737.844800272584 -0.000000243562 -737.844800287091 -0.000000014506 -737.844800288871 -0.000000001781 -737.844800288911 -0.000000000040 -737.844800288919 -0.000000000008 -737.844800289 8 7.338825147656e+02 -4.293570388989e+03 1.533319273668e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335023186. IVT= 175032 IEndB= 175032 NGot= 4160749568 MDV= 3831574811 LenX= 3831574811 LenY= 3831523294 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= 25651 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797675 -18.755132 -10.022543 -9.947981 -9.908457 -9.899826 -9.894112 -9.892738 -9.892339 -9.891618 -9.888324 -9.887159 -9.883361 -9.883073 -9.880890 -9.877563 -9.875462 -0.998961 -0.922495 -0.740981 -0.729232 -0.720437 -0.689024 -0.670160 -0.650410 -0.613631 -0.602461 -0.598017 -0.569512 -0.542537 -0.520089 -0.504199 -0.471556 -0.453189 -0.441425 -0.434100 -0.417162 -0.414085 -0.398960 -0.396968 -0.385350 -0.382078 -0.376208 -0.373991 -0.367228 -0.362455 -0.351019 -0.336881 -0.335925 -0.333109 -0.327583 -0.326338 -0.313738 -0.309560 -0.304400 -0.301618 -0.301155 -0.293532 -0.287109 -0.280155 -0.279482 -0.276625 -0.269156 -0.261929 -0.247464 -0.222114 -0.191939 -0.040813 -0.000404 0.052493 0.058590 0.081677 0.086046 0.091191 0.100672 0.105381 0.113522 0.116986 0.122292 0.129011 0.133717 0.139292 0.142313 0.143487 0.147886 0.152042 0.152233 0.156951 0.161404 0.165976 0.169791 0.175959 0.179051 0.181472 0.185991 0.187981 0.190233 0.192596 0.196544 0.198450 0.203682 0.209474 0.212689 0.219415 0.223965 0.229354 0.233478 0.242756 0.244409 0.246802 0.253759 0.270014 0.272264 0.274533 0.277985 0.284287 0.288921 0.304209 0.310993 0.315485 0.320133 0.322635 0.336504 0.340470 0.350492 0.356655 0.357660 0.365651 0.375661 0.383937 0.390349 0.392708 0.400329 0.403204 0.407669 0.412303 0.428754 0.439674 0.443557 0.458161 0.464690 0.471404 0.477857 0.485373 0.501471 0.508483 0.514384 0.524853 0.536627 0.548746 0.561373 0.570504 0.592260 0.626440 0.629980 0.646612 0.675035 0.691138 0.716108 0.741741 0.778731 0.779823 0.841527 0.858349 0.876464 0.884507 0.890166 0.902376 0.918117 0.931484 0.932173 0.975426 0.976469 0.979502 0.993953 1.008804 1.018335 1.030242 1.035281 1.049332 1.066323 1.081237 1.088521 1.090917 1.097972 1.112091 1.114306 1.122237 1.140450 1.154803 1.161820 1.178459 1.192233 1.206827 1.215296 1.240624 1.256957 1.264044 1.288607 1.303076 1.323575 1.339438 1.341793 1.374656 1.402349 1.436244 1.459030 1.731318 1.774885 22.402125 22.409955 22.489116 22.534018 22.568266 22.609363 22.622299 22.627949 22.657804 22.664153 22.668733 22.677883 22.685342 22.693397 22.756956 41.522758 41.573402 29.115664 29.116794 15.957286 15.958786 15.955656 15.958105 15.959374 15.959069 15.958100 15.956854 15.957609 15.958093 15.956246 15.956321 15.957694 15.956825 15.955916 2.485660 2.812854 1.360882 1.398142 1.426387 1.462535 1.423838 1.457262 1.349916 1.459272 1.491553 1.475639 1.453361 1.293531 1.417662 1.531510 1.251370 1.281125 1.088391 1.050512 1.380768 1.137974 1.566849 1.047642 1.039414 1.231435 1.074193 1.035902 1.239445 1.233035 1.078539 1.231984 1.147199 1.172402 1.157612 1.117032 1.252013 1.260817 1.404377 1.503322 1.343758 1.329226 1.233201 1.273253 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2.994778 2.962370 3.074398 2.906279 2.763031 2.698196 2.974136 2.990789 2.672785 2.609882 2.720357 2.650884 2.681427 2.593649 2.633067 2.707848 2.678498 2.677464 2.672661 2.573001 2.740871 2.797750 2.774185 2.735519 2.779512 2.737636 2.729461 2.791651 2.827222 2.771265 2.658443 2.859642 2.836872 2.974227 2.812880 4.928315 5.327326 57.406345 57.407798 57.415032 57.412516 57.404961 57.402758 57.396580 57.394713 57.383542 57.389728 57.390140 57.384335 57.388284 57.373360 57.395590 105.848531 105.840030 7.338825147656D+02 PT5053S Sat Jun 3 09:41:39 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 36 37 38 39 40 41 42 43 44 45 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.220143 -0.221297 0.045921 -0.449183 -0.473392 -0.471842 -0.770809 -0.391883 -0.306437 -0.522317 -0.349862 0.364643 0.245345 -0.351778 -0.803311 -0.812818 -0.697718 0.241869 0.200983 0.197822 0.209731 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13241 0.85927 0.95049 0.90371 1.03867 1.17917 1.19468 0.23769 0.37533 0.39215 1.13252 0.85915 0.97289 0.86746 1.23541 1.08972 1.05397 0.43138 0.38976 0.22700 1.17433 0.81416 0.72371 0.54851 0.89374 0.85796 0.85934 0.04016 -0.01347 0.05246 1.17434 0.81418 0.72371 0.64465 0.88065 0.85707 0.90410 0.16483 0.08222 0.17457 1.17428 0.81419 0.72458 0.63488 0.88706 0.89118 0.88957 0.15034 0.14669 0.13902 1.17427 0.81419 0.72226 0.65546 0.88614 0.87855 0.90446 0.13616 0.12894 0.16724 1.17425 0.81430 0.72333 0.71306 0.90343 0.89585 0.90504 0.21875 0.19199 0.21704 1.17444 0.81410 0.74622 0.64173 0.75766 0.92325 0.89191 0.07737 0.15527 0.17334 1.17445 0.81408 0.74915 0.50083 0.88699 0.79252 0.90370 0.04565 0.24821 0.18752 1.17424 0.81415 0.72455 0.65979 0.86971 0.92968 0.88841 0.09674 0.19551 0.16040 1.17429 0.81428 0.72474 0.60993 0.85784 0.91363 0.88667 0.07219 0.18398 0.11227 1.17448 0.81411 0.75627 0.37682 0.89198 0.77128 0.87656 -0.03392 0.18222 -0.18728 1.17469 0.81392 0.80803 0.25332 0.81898 0.73679 0.86483 0.06817 0.11571 0.06851 1.17431 0.81429 0.72426 0.60897 0.86645 0.90477 0.87906 0.06801 0.15772 0.14276 1.17423 0.81428 0.72439 0.73554 0.89850 0.91272 0.90615 0.19643 0.22499 0.21512 1.17420 0.81428 0.72156 0.74228 0.93003 0.92358 0.87524 0.25631 0.21350 0.15458 1.17426 0.81437 0.72475 0.68560 0.88133 0.91105 0.90793 0.16341 0.21884 0.21039 0.51533 0.25647 0.51349 0.29245 0.51427 0.29428 0.51018 0.28683 0.51431 0.22797 0.51636 0.27715 0.51030 0.28927 0.51039 0.28705 0.51105 0.27504 0.51325 0.25995 0.51699 0.25690 0.51082 0.25545 0.51630 0.27111 0.50562 0.25347 0.50780 0.24778 0.51111 0.27661 0.51268 0.28123 0.51412 0.29135 0.51367 0.29593 0.50781 0.27156 0.51163 0.26341 0.50916 0.27462 0.50447 0.23808 0.50819 0.28044 0.51303 0.26589 0.51061 0.27777 0.51131 0.27234 0.51066 0.27691 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.263555 -0.259261 0.049089 -0.420310 -0.451793 -0.467678 -0.757044 -0.355277 -0.303100 -0.513165 -0.349810 0.377489 0.277056 -0.340603 -0.802349 -0.805574 -0.691914 0.228200 0.194066 0.191450 0.202991 0.257728 0.206489 0.200434 0.202566 0.213909 0.226800 0.226110 0.233733 0.212586 0.240904 0.244414 0.212274 0.206090 0.194526 0.190395 0.220635 0.224959 0.216220 0.257452 0.211379 0.221083 0.211626 0.216349 0.212429 0.00000 -1.51366693e-01 1.21620406e-01 4.92822886e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3847 0.3091 1.2526 1.3464 -101.0767 -106.0987 -110.6237 -2.7747 4.3235 -0.9603 4.8564 -0.1657 -4.6907 -2.7747 4.3235 -0.9603 -3.4540 33.5909 9.8862 2.0395 16.3647 -0.3159 -10.6334 1.5169 -10.1115 6.5670 -4988.0553 -2119.2133 -704.8098 176.6197 27.1124 96.9655 2.8750 8.0100 10.0002 -1180.5798 -945.0745 -461.7556 -9.3564 8.9725 48.4902 0 -737.8448003 6.98E-9 1.731E-5 3.6105905,-0.1231855,-3.487405,-2.0629509,3.2143994,-0.7139646 C01 [X(C15H28O2)] -0.1513667 0.1216204 0.4928229 @ 0.000034271 0.000004594 -0.000034014 0.000000108 -0.000026107 -0.000074786 -0.000014906 0.000023844 0.000016226 -0.000001232 0.000023320 0.000010516 0.000019908 0.000007155 -0.000022496 0.000014791 -0.000037664 -0.000016880 0.000005201 0.000008452 -0.000007300 -0.000016788 -0.000046547 0.000014269 0.000020830 0.000005770 -0.000024821 0.000020945 0.000007916 0.000042618 0.000010723 -0.000005983 -0.000021377 -0.000029275 -0.000004344 0.000026075 -0.000049002 0.000052154 0.000068369 -0.000010963 0.000005410 0.000004008 -0.000009354 -0.000010520 -0.000004642 0.000021989 0.000021451 -0.000021701 -0.000000027 -0.000001182 -0.000003304 0.000013591 0.000001049 0.000007151 -0.000012665 0.000004780 -0.000010034 0.000002151 -0.000010972 0.000004223 -0.000012925 0.000006960 0.000004033 0.000006784 -0.000010639 0.000005728 0.000000484 -0.000002217 -0.000011233 -0.000015989 -0.000000372 0.000012019 -0.000007176 0.000007571 -0.000005234 -0.000007998 -0.000008167 0.000006921 0.000016984 0.000005828 -0.000005633 0.000004590 0.000010507 0.000010566 0.000008711 0.000006779 -0.000024288 -0.000003051 0.000000089 0.000023873 -0.000004168 -0.000014332 -0.000000861 -0.000003245 0.000000733 -0.000000585 -0.000008993 -0.000004150 -0.000003767 0.000002487 0.000004522 -0.000008646 0.000004771 0.000008664 0.000007075 -0.000003392 -0.000008890 0.000006737 -0.000000869 -0.000008598 0.000007119 0.000001480 0.000005605 0.000018271 0.000008278 0.000005525 -0.000003408 -0.000002326 0.000003095 -0.000001816 0.000015216 -0.000013613 0.000010027 -0.000030196 -0.000008317 0.000004209 0.000007567 0.000008131 -0.000008284 0.000006792 -0.000006479 0.000010445 -0.000004110 -0.000010811 -0.000005367 212.15929999999992 AuxInfo=1/0/N:17,15,16,7,14,11,6,9,4,10,5,8,12,3,13,2,1/E:(2,3)/CRV:8.3,13.3,15.3,16.1/rA:45OO1CCCCCCC3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5;s6;;s10;s9;s1s2s10;s11;s12;s12;s14;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s10;s10;s11;s11;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000061416 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C15H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:17,15,16,7,14,11,6,9,4,10,5,8,12,3,13,2,1/E:(2,3)/CRV:8.3,13.3,15.3,16.1/rA:45OO1CCCCCCC3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5;s6;;s10;s9;s1s2s10;s11;s12;s12;s14;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s10;s10;s11;s11;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11591.inp" -scrdir="/scratch/" chk=000061416-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000061416 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000213 0.000063 0.100343 0.025815 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.458931e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1288.5238288221 226 520 226 67 67 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,15,16,7,14,11,6,9,4,10,5,8,12,3,13,2,1/E:(2,3)/CRV:8.3,13.3,15.3,16.1/rA:45OO1CCCCCCC3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5;s6;;s10;s9;s1s2s10;s11;s12;s12;s14;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s10;s10;s11;s11;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333616 0.000000 3.019362 4.273970 0.000000 4.424163 5.200632 1.553003 0.000000 2.506899 3.284933 1.551197 2.566577 0.000000 4.823710 4.916022 2.634048 1.555600 3.139371 0.000000 3.643907 5.408763 1.547292 2.538902 2.566940 3.968389 0.000000 1.498086 2.775382 2.604469 3.963884 1.537142 4.539246 3.133840 0.000000 4.627696 4.612292 3.136029 2.565474 3.739496 1.517310 4.521094 4.821686 0.000000 2.396707 2.478936 4.716780 5.798678 4.460201 5.692345 5.592400 3.792560 4.863782 0.000000 3.760995 2.924211 6.059196 6.992934 5.651962 6.616654 7.061288 5.015012 5.667659 1.541645 0.000000 4.655238 4.060115 4.022170 3.760389 4.239374 2.594049 5.492221 5.061658 1.365506 4.327021 4.796956 0.000000 1.397034 1.254164 3.840860 4.983130 3.192677 4.946582 4.802058 2.465739 4.491774 1.520465 2.558869 4.109677 0.000000 4.955598 4.432083 7.071928 7.936693 6.912048 7.534307 8.003897 6.331064 6.373681 2.563005 1.544991 5.474542 3.925359 0.000000 5.193710 4.643158 5.053444 4.963912 5.396750 3.968532 6.394174 5.955260 2.511005 4.172801 4.390076 1.522050 4.490015 4.647102 0.000000 4.860489 3.565760 4.629849 4.443423 4.329572 3.171031 6.172968 5.072944 2.557471 4.568666 4.749051 1.519456 4.075404 5.667468 2.557863 0.000000 6.291723 5.358770 8.437975 9.222179 8.157685 8.657621 9.452211 7.583628 7.474668 3.942832 2.569954 6.405323 5.126341 1.543702 5.494987 6.370833 0.000000 2.621930 3.954841 1.108767 2.165900 2.159410 2.846094 2.166215 2.802589 2.764353 3.887174 5.256241 3.500822 3.304360 6.132709 4.272431 4.322355 7.538240 0.000000 5.058561 5.787134 2.186365 1.110755 2.830881 2.182891 2.781808 4.290911 3.505238 6.674610 7.862673 4.650282 5.697468 8.899942 5.956690 5.111061 10.162992 3.085698 0.000000 5.039020 6.034991 2.169577 1.110051 3.509773 2.177909 2.699070 4.764132 2.832017 6.259857 7.501103 4.160363 5.657092 8.278428 5.149238 5.117010 9.612094 2.497638 1.776357 0.000000 3.441995 4.094786 2.186952 2.843893 1.111277 3.543169 2.799555 2.147587 4.477135 5.512360 6.660539 5.071763 4.167532 7.971499 6.344546 5.026348 9.179552 3.082258 2.655925 3.826428 0.000000 2.806310 2.745577 2.191761 2.756046 1.104416 2.727956 3.520829 2.150379 3.227712 4.265102 5.237082 3.482056 2.981608 6.535129 4.735284 3.320415 7.660648 2.528818 3.112691 3.781902 1.780459 0.000000 4.730234 4.428897 2.953003 2.196094 2.876859 1.104604 4.364013 4.268143 2.172140 5.670086 6.473886 2.760681 4.721866 7.549315 4.270463 2.762414 8.577454 3.296644 2.496848 3.094165 3.150886 2.195877 0.000000 5.928521 5.967088 3.551491 2.163938 4.135290 1.111362 4.700736 5.591280 2.154592 6.743121 7.610522 3.218934 6.044539 8.458494 4.509952 3.781223 9.531472 3.827167 2.468026 2.452286 4.364706 3.747278 1.768173 0.000000 4.350376 5.955891 2.201419 2.840129 2.822006 4.319771 1.108011 3.489320 5.168177 6.472844 7.904579 6.179206 5.513203 8.944595 7.229479 6.706461 10.358920 3.097728 2.628211 3.110968 2.598194 3.815178 4.578655 4.927712 0.000000 4.426355 6.228144 2.197880 2.742061 3.529246 4.201074 1.106116 4.149814 4.636778 6.104569 7.587205 5.736352 5.529447 8.366476 6.510562 6.634037 9.848618 2.535304 3.074128 2.431894 3.806551 4.365044 4.829716 4.775940 1.786960 0.000000 3.192673 5.262912 2.212375 3.515315 2.859285 4.820711 1.104787 2.839698 5.178555 5.227695 6.740343 5.980575 4.507446 7.666346 6.739839 6.618821 9.139333 2.505766 3.823551 3.701803 3.196853 3.879556 5.133436 5.655341 1.790908 1.780764 0.000000 2.052709 3.778686 2.915587 4.367513 2.210220 5.233473 2.859851 1.101220 5.590825 4.438191 5.755050 5.978321 3.295788 6.983789 6.822872 6.117122 8.296702 3.208529 4.589043 5.034280 2.519754 3.092340 5.079223 6.236320 3.111463 3.880282 2.279308 0.000000 2.123342 2.496021 3.550586 4.746210 2.186553 5.114116 4.155124 1.104854 5.435147 4.078865 5.045362 5.483518 2.615562 6.487055 6.408757 5.187136 7.587159 3.785373 4.963116 5.653311 2.511740 2.439151 4.621145 6.145550 4.353169 5.204338 3.879198 1.808732 0.000000 4.961030 5.321065 3.344417 2.792687 4.308253 2.213810 4.485606 5.305938 1.103088 5.102946 6.001899 2.113930 4.967195 6.502602 2.671549 3.531183 7.683304 2.803077 3.820358 2.624128 5.079484 4.021161 3.119092 2.629710 5.245087 4.348113 5.131458 5.933646 6.065163 0.000000 2.741026 3.063044 4.353176 5.271395 4.434166 5.117511 5.283949 4.093621 4.110597 1.109964 2.186570 3.646104 2.126927 2.764719 3.335700 4.222372 4.220570 3.376611 6.249160 5.588792 5.539470 4.228850 5.279921 6.109724 6.249800 5.629411 5.058546 4.735881 4.590218 4.191585 0.000000 2.504859 3.260115 5.055441 6.298806 4.885958 6.423213 5.648875 3.982456 5.655468 1.105590 2.204409 5.278787 2.147554 2.868615 5.083498 5.626156 4.292519 4.226815 7.153969 6.678011 5.901907 4.916942 6.472446 7.486810 6.552307 6.123583 5.090187 4.373586 4.339598 5.761500 1.766826 0.000000 4.088631 2.681277 6.037691 6.778801 5.549550 6.178813 7.221495 5.144521 5.230966 2.173597 1.106992 4.188425 2.737539 2.185973 3.853002 3.906302 2.813375 5.305807 7.620185 7.355880 6.520111 4.935749 5.937962 7.114649 8.008400 7.772441 7.054011 6.031288 5.090561 5.709450 2.571849 3.105057 0.000000 4.013047 3.047301 6.628700 7.669637 6.018645 7.362259 7.551179 5.165020 6.553024 2.178714 1.107661 5.701980 2.850264 2.183332 5.428302 5.462771 2.796121 5.928385 8.457219 8.258838 6.944544 5.646111 7.106800 8.388732 8.320755 8.177060 7.130881 5.847983 5.001916 6.958553 3.098972 2.531790 1.768708 0.000000 5.045084 4.954102 7.323272 8.322746 7.233531 8.107774 8.067665 6.496357 6.984817 2.785832 2.182574 6.236988 4.240152 1.109294 5.432670 6.550946 2.181112 6.361571 9.287918 8.601599 8.292902 7.014510 8.187692 9.065770 9.035600 8.392576 7.601230 6.994801 6.715028 7.006423 3.053222 2.642155 3.100100 2.548634 0.000000 5.119403 4.737746 6.808821 7.523482 6.859049 7.059214 7.779548 6.491579 5.771543 2.794266 2.178800 4.894912 4.172922 1.109990 3.861952 5.318329 2.181766 5.803588 8.545423 7.755266 7.950847 6.463219 7.201555 7.909518 8.766838 8.020773 7.550112 7.163282 6.788445 5.781003 2.535397 3.213699 2.534065 3.096086 1.775381 0.000000 6.228412 5.424929 6.039251 5.784631 6.331045 4.610732 7.414082 6.945160 3.231227 5.083013 5.044539 2.180488 5.423771 5.164980 1.108471 2.852153 5.749090 5.323703 6.717636 5.955637 7.221145 5.575934 4.847984 4.962221 8.206181 7.509952 7.811083 7.854224 7.319739 3.422458 4.314147 6.026310 4.371821 6.054759 6.043283 4.352819 0.000000 5.400181 5.299816 5.033686 4.928630 5.668698 4.152086 6.210000 6.234413 2.637444 4.441477 4.859973 2.189348 4.911453 4.917504 1.104376 3.516931 5.899177 4.159397 5.986849 4.880234 6.637481 5.188128 4.702226 4.630832 7.118553 6.148605 6.554693 6.977547 6.843718 2.321790 3.432804 5.183986 4.538554 5.945129 5.537556 3.999821 1.790664 0.000000 4.771921 4.073290 5.287344 5.498921 5.443111 4.641721 6.593001 5.718426 3.265299 3.337950 3.343810 2.181813 3.876914 3.563110 1.109488 2.808591 4.408689 4.426965 6.497777 5.777660 6.458701 4.793388 4.804201 5.341210 7.470061 6.811363 6.767533 6.597211 6.086574 3.481853 2.612978 4.276611 2.833633 4.395810 4.401653 2.843141 1.774410 1.794607 0.000000 4.256772 2.625132 4.714873 4.880827 4.176954 3.851225 6.212293 4.594908 3.237692 3.784846 3.830058 2.175648 3.264225 4.899716 2.889076 1.108269 5.576850 4.339321 5.560461 5.625213 4.948481 3.179094 3.365098 4.636469 6.780549 6.786042 6.483664 5.673298 4.575944 4.143470 3.665099 4.866119 2.957619 4.442199 5.784501 4.734367 3.317863 3.871118 2.698669 0.000000 5.884398 4.405562 5.704186 5.398044 5.426793 4.005145 7.246637 6.149750 3.316325 5.308239 5.219701 2.169971 4.981415 5.974744 2.762596 1.107916 6.447779 5.369420 6.038117 6.000232 6.082288 4.399008 3.622303 4.402371 7.776352 7.658477 7.710535 7.205698 6.199676 4.192739 4.952853 6.397219 4.256867 5.933972 6.953216 5.581577 2.607151 3.801501 3.051169 1.782131 0.000000 5.025350 3.784564 4.417141 4.071569 3.965505 2.776424 5.949925 4.905560 2.737471 5.213103 5.532268 2.199829 4.427631 6.593416 3.521497 1.102168 7.329148 4.380952 4.529638 4.881411 4.451357 2.908588 2.054894 3.311914 6.313374 6.484655 6.493248 5.936271 4.951013 3.827810 4.949486 6.222167 4.725504 6.136659 7.431413 6.313048 3.824910 4.370147 3.857621 1.782314 1.785041 0.000000 6.480305 5.472385 8.890315 9.780481 8.455623 9.276874 9.854842 7.722214 8.199592 4.264074 2.836027 7.142863 5.316896 2.197557 6.382397 6.960045 1.106177 8.052941 10.666864 10.245836 9.428832 7.988143 9.105377 10.199870 10.713450 10.337794 9.460348 8.396846 7.600252 8.479905 4.784283 4.492986 3.177154 2.609334 2.547827 3.108118 6.678737 6.842474 5.279143 6.057289 7.077904 7.838532 0.000000 7.147855 6.387803 9.202455 9.954308 9.049870 9.394465 10.169489 8.499362 8.123052 4.760167 3.534145 7.077811 6.060528 2.203096 5.996330 7.181640 1.105380 8.243171 10.939496 10.251204 10.099628 8.583872 9.402732 10.227052 11.124142 10.476929 9.848453 9.167509 8.575894 8.216247 4.893536 4.992847 3.828392 3.815209 2.526911 2.529228 6.169077 6.265777 4.964472 6.476764 7.197037 8.188852 1.787093 0.000000 6.540479 5.278958 8.470876 9.107849 8.137983 8.372514 9.620563 7.720366 7.189664 4.271006 2.834847 6.001404 5.265264 2.197703 5.105263 5.810127 1.106133 7.618775 10.025226 9.543712 9.130112 7.508346 8.227028 9.183269 10.488206 10.037780 9.420491 8.540470 7.668090 7.494426 4.470755 4.853991 2.626989 3.151022 3.107452 2.546958 5.190521 5.663544 4.064872 5.060613 5.730077 6.783806 1.785040 1.787396 0.000000 C15H28O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,15,16,7,14,11,6,9,4,10,5,8,12,3,13,2,1/E:(2,3)/CRV:8.3,13.3,15.3,16.1/rA:45OO1CCCCCCC3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5;s6;;s10;s9;s1s2s10;s11;s12;s12;s14;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s10;s10;s11;s11;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5475293 0.2631326 0.2067513 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= 12561 NPrTT= 61866 LenC2= 11411 LenP2D= 35823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.05D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 219 219 219 219 219 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -737.356088481133 -737.398680342515 -0.042591861382 -737.667593433206 -0.268913090691 -736.444317312029 1.223276121177 -737.715872427589 -1.271555115560 -737.842500382253 -0.126627954664 -737.844041609396 -0.001541227144 -737.844519949408 -0.000478340012 -737.844553183397 -0.000033233988 -737.844652982312 -0.000099798915 -737.844650436598 0.000002545713 -737.844653722179 -0.000003285581 -737.844653659422 0.000000062757 -737.844653754753 -0.000000095331 -737.844653757191 -0.000000002437 -737.844653757466 -0.000000000275 -737.844653757506 -0.000000000040 -737.844653758 17 7.338832311930e+02 -4.293571363982e+03 1.533319650209e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023118. IVT= 174964 IEndB= 174964 NGot= 939524096 MDV= 610349407 LenX= 610349407 LenY= 610297890 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= 25651 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334861129. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 2.12D+02 8.46D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 5.51D+01 3.36D+00. 135 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 9.78D-02 3.60D-02. 135 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 1.45D-05 2.36D-04. 53 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 8.58D-10 2.60D-06. 3 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 3.40D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 596 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.845 14.759 153.828 5.505 2.598 146.159 302.267 22.130 234.752 21.003 13.492 270.843 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3732.800S Sat Jun 3 09:58:09 2017 -18.79768 -18.75511 -10.02253 -9.94798 -9.90846 -9.89979 -9.89411 -9.89274 -9.89234 -9.89161 -9.88832 -9.88715 -9.88335 -9.88304 -9.88089 -9.87756 -9.87546 -0.99896 -0.92249 -0.74098 -0.72923 -0.72043 -0.68902 -0.67016 -0.65041 -0.61363 -0.60246 -0.59801 -0.56951 -0.54253 -0.52009 -0.50420 -0.47155 -0.45318 -0.44142 -0.43410 -0.41716 -0.41408 -0.39896 -0.39696 -0.38535 -0.38207 -0.37620 -0.37399 -0.36723 -0.36245 -0.35102 -0.33688 -0.33592 -0.33310 -0.32758 -0.32634 -0.31374 -0.30956 -0.30440 -0.30162 -0.30115 -0.29353 -0.28711 -0.28016 -0.27948 -0.27662 -0.26916 -0.26193 -0.24746 -0.22211 -0.19192 -0.04082 -0.00040 0.05250 0.05860 0.08171 0.08605 0.09119 0.10068 0.10539 0.11352 0.11701 0.12229 0.12902 0.13374 0.13930 0.14232 0.14349 0.14789 0.15205 0.15224 0.15697 0.16141 0.16597 0.16980 0.17596 0.17906 0.18148 0.18599 0.18799 0.19024 0.19260 0.19655 0.19845 0.20368 0.20949 0.21269 0.21943 0.22397 0.22936 0.23348 0.24276 0.24441 0.24680 0.25376 0.27003 0.27226 0.27454 0.27799 0.28428 0.28895 0.30426 0.31102 0.31549 0.32014 0.32263 0.33650 0.34047 0.35051 0.35667 0.35767 0.36566 0.37567 0.38397 0.39036 0.39273 0.40033 0.40320 0.40768 0.41232 0.42877 0.43968 0.44356 0.45817 0.46475 0.47140 0.47788 0.48537 0.50147 0.50850 0.51438 0.52487 0.53669 0.54875 0.56138 0.57052 0.59234 0.62644 0.63000 0.64664 0.67507 0.69119 0.71611 0.74178 0.77876 0.77988 0.84154 0.85834 0.87646 0.88450 0.89017 0.90237 0.91814 0.93149 0.93217 0.97543 0.97648 0.97951 0.99396 1.00881 1.01832 1.03024 1.03529 1.04934 1.06632 1.08124 1.08853 1.09091 1.09797 1.11209 1.11431 1.12224 1.14045 1.15480 1.16183 1.17846 1.19224 1.20683 1.21529 1.24063 1.25695 1.26405 1.28861 1.30307 1.32359 1.33944 1.34181 1.37465 1.40234 1.43626 1.45903 1.73133 1.77490 22.40214 22.40998 22.48912 22.53402 22.56827 22.60937 22.62231 22.62796 22.65781 22.66416 22.66874 22.67789 22.68535 22.69340 22.75699 41.52276 41.57341 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.263570 -0.259323 0.049287 -0.420133 -0.451732 -0.467884 -0.757028 -0.355207 -0.303148 -0.513284 -0.349622 0.377776 0.277121 -0.340554 -0.802273 -0.805594 -0.692001 0.228100 0.194001 0.191389 0.202959 0.257616 0.206504 0.200469 0.202554 0.213897 0.226759 0.226085 0.233733 0.212566 0.240931 0.244432 0.212214 0.206059 0.194511 0.190383 0.220600 0.224941 0.216166 0.257389 0.211373 0.221076 0.211643 0.216367 0.212448 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 17 O O C C C C C C C C C C C C C C C -0.263570 -0.259323 0.277388 -0.034742 0.008843 -0.060911 -0.113819 0.104612 -0.090581 -0.027921 0.068652 0.377776 0.277121 0.044341 -0.140566 -0.115755 -0.051543 0.00000 -1.62386594e-01 -9.45738433e-02 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