Gaussian 09 GINC-KIMIK2025 CBGUSER 000090447 EM64L-G09RevD.01 16-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 224.1699999999999 0 1 AuxInfo=1/0/N:18,15,16,11,13,12,14,7,9,8,10,6,17,4,5,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.1/rA:34OO1CC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s1s2;s17;s3;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12528.inp" -scrdir="/scratch/" chk=000090447.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000090447 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 16 16 12 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 18 18 6 17 17 4 5 6 19 7 9 8 10 20 21 11 22 12 23 13 24 14 25 15 26 16 27 15 28 16 29 30 31 18 32 33 34 1.4247 1.3663 1.2236 1.4914 1.5367 1.5541 1.1017 1.395 1.3949 1.3729 1.373 1.0983 1.0967 1.3948 1.0869 1.3948 1.0833 1.3949 1.0847 1.395 1.0853 1.3948 1.086 1.3947 1.0862 1.3949 1.0861 1.395 1.0861 1.086 1.086 1.4986 1.0929 1.0928 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 5 5 6 3 3 7 3 3 8 1 1 1 3 3 20 4 4 11 5 5 12 4 4 13 5 5 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 1 2 17 17 17 32 32 33 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 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 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 17 5 6 19 6 19 19 7 9 9 8 10 10 3 20 21 20 21 21 11 22 22 12 23 23 13 24 24 14 25 25 15 26 26 16 27 27 15 28 28 16 29 29 13 30 30 14 31 31 2 18 18 32 33 34 33 34 34 115.6918 112.6881 114.7116 105.206 111.1138 107.4942 104.8709 119.9977 120.0123 119.99 118.37 118.3704 123.2596 110.3956 108.0828 110.5324 108.7202 112.0291 106.9244 120.0096 120.8166 119.1738 118.3761 123.653 117.9555 120.0009 122.5548 117.4365 118.3577 122.0148 119.6273 119.9964 120.0084 119.9951 119.9994 120.0303 119.9695 120.0 120.0347 119.9648 120.003 119.9995 119.9974 120.0031 120.0002 119.9967 120.0041 120.0041 119.9917 126.1615 109.7781 124.0604 109.8094 109.7991 109.3805 110.6428 108.5977 108.579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 6 6 5 5 6 6 19 19 4 4 6 6 19 19 4 4 4 5 5 5 19 19 19 3 3 9 9 3 3 7 7 3 3 10 10 3 3 8 8 4 4 22 22 5 5 23 23 4 4 24 24 5 5 25 25 7 7 26 26 8 8 27 27 9 9 28 28 10 10 29 29 1 1 1 2 2 2 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 6 6 6 17 17 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 18 18 3 20 21 2 18 7 9 7 9 7 9 8 10 8 10 8 10 1 20 21 1 20 21 1 20 21 11 22 11 22 13 24 13 24 12 23 12 23 14 25 14 25 15 26 15 26 16 27 16 27 15 28 15 28 16 29 16 29 13 30 13 30 14 31 14 31 11 30 11 30 12 31 12 31 32 33 34 32 33 34 -179.9995 61.2101 -55.4886 0.0024 179.9793 81.5496 -98.4844 -149.9746 29.9913 -35.276 144.69 40.3477 -139.6716 -89.9797 90.001 155.8054 -24.2139 58.7424 177.1437 -64.9068 -171.9966 -53.5952 64.3542 -56.1512 62.2501 -179.8004 179.9829 -0.1213 0.0169 179.9128 -179.9793 1.0594 -0.0134 -178.9747 179.9881 1.4456 0.0085 -178.534 -179.9846 -0.1404 -0.005 179.8392 -0.0134 179.9474 -179.911 0.0498 -0.0051 -179.6783 178.6214 -1.0517 0.0063 -179.7501 179.0199 -0.7366 -0.0018 179.9366 -179.8499 0.0885 0.0063 179.9278 -179.9544 -0.0329 -0.0013 -179.9021 179.672 -0.2288 -0.0028 -179.9243 179.7538 -0.1677 0.0049 179.9057 -179.9335 -0.0327 61.1071 -60.7589 -179.8113 -118.9154 119.2186 0.1662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8947 LenP2D= 29287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.40D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00184 0.00262 0.00515 0.00910 0.01545 0.01676 0.02052 0.02153 0.02156 0.02157 0.02157 0.02157 0.02158 0.02160 0.02166 0.02173 0.02180 0.02210 0.02233 0.02305 0.02333 0.02374 0.02599 0.04326 0.04835 0.05050 0.05520 0.06474 0.06784 0.07168 0.07350 0.11159 0.13946 0.15201 0.15858 0.15951 0.15993 0.15999 0.16000 0.16002 0.16006 0.16020 0.16067 0.16145 0.16327 0.16545 0.18713 0.21003 0.21561 0.21999 0.22004 0.22014 0.22121 0.22666 0.23567 0.23807 0.24698 0.25711 0.27052 0.27322 0.29035 0.30421 0.32625 0.33839 0.33924 0.34207 0.34436 0.34453 0.34512 0.35055 0.35182 0.35258 0.35265 0.35269 0.35275 0.35280 0.35342 0.35577 0.36067 0.36359 0.40119 0.42220 0.42470 0.43201 0.43328 0.44475 0.46432 0.46532 0.46599 0.46804 0.48145 0.49906 0.53295 0.54714 0.86286 RFO step: Lambda=-8.83536419D-10. 1 2 3 0.00143925 0.00000369 0.00000000 0.00000358 0.00000003 0.00000003 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 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 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 2.81501 2.64739 2.36628 2.89756 2.91155 2.91966 2.09411 2.68244 2.67936 2.67958 2.67984 2.08451 2.08589 2.66643 2.07391 2.66946 2.07090 2.67345 2.07048 2.67039 2.07460 2.67389 2.07111 2.67275 2.07106 2.66929 2.07108 2.67173 2.07097 2.07078 2.07069 2.85751 2.08249 2.08831 2.07798 2.06142 1.96914 2.00267 1.87896 1.87812 1.87219 1.85534 2.06401 2.15286 2.06584 2.11951 2.09090 2.07194 1.90956 1.84768 1.90914 1.91548 1.97327 1.90449 2.11486 2.08089 2.08741 2.10443 2.08740 2.09111 2.10515 2.10636 2.07158 2.10923 2.08408 2.08986 2.09467 2.09251 2.09601 2.09980 2.09000 2.09338 2.10301 2.08481 2.09535 2.09477 2.09285 2.09556 2.08283 2.09993 2.10041 2.08620 2.09855 2.09842 2.15675 1.92169 2.20461 1.93258 1.90701 1.91546 1.87695 1.92794 1.90321 -2.17074 2.04944 -0.00044 -0.02124 3.10397 1.39180 -1.71634 -2.73181 0.44324 -0.67049 2.50455 0.74029 -2.44563 -1.48659 1.61067 2.80654 -0.37938 1.13412 -3.12885 -0.99820 -2.94177 -0.92156 1.20909 -0.94049 1.07972 -3.07282 -3.10619 0.02877 0.00364 3.13861 3.10589 -0.05115 -0.00222 3.12393 3.09544 -0.06972 -0.00229 3.11573 -3.09827 0.04970 0.00020 -3.13501 -0.00212 -3.14126 -3.13706 0.00698 0.00146 3.13792 -3.11651 0.01995 -0.00072 3.13622 -3.12718 0.00977 0.00273 -3.13491 3.13792 0.00029 -0.00089 -3.13868 3.13825 0.00046 0.00148 3.13701 -3.13497 0.00057 0.00230 3.14008 -3.13462 0.00317 -0.00356 -3.13909 3.13408 -0.00146 0.76962 -1.29458 2.90257 -2.38891 1.83007 -0.25596 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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 -0.00006 0.00006 -0.00018 0.00019 0.00000 -0.00010 -0.00020 0.00030 -0.00010 -0.00010 -0.00010 0.00032 0.00062 -0.00007 -0.00007 -0.00008 -0.00007 -0.00008 -0.00007 -0.00017 -0.00018 -0.00018 -0.00019 -0.00016 -0.00017 0.00008 0.00008 0.00007 0.00009 0.00009 0.00008 0.00008 0.00008 0.00007 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00531 0.00543 0.00494 0.00562 0.00574 0.00526 2.81500 2.64739 2.36628 2.89756 2.91156 2.91966 2.09411 2.68245 2.67935 2.67957 2.67986 2.08451 2.08589 2.66643 2.07392 2.66946 2.07090 2.67346 2.07048 2.67038 2.07460 2.67389 2.07111 2.67274 2.07106 2.66929 2.07108 2.67174 2.07098 2.07078 2.07069 2.85751 2.08256 2.08826 2.07795 2.06143 1.96915 2.00267 1.87897 1.87811 1.87219 1.85533 2.06401 2.15287 2.06584 2.11953 2.09088 2.07194 1.90957 1.84767 1.90914 1.91547 1.97326 1.90449 2.11486 2.08089 2.08742 2.10443 2.08741 2.09111 2.10515 2.10636 2.07158 2.10923 2.08408 2.08986 2.09467 2.09251 2.09600 2.09980 2.08999 2.09338 2.10301 2.08481 2.09536 2.09477 2.09286 2.09556 2.08283 2.09993 2.10042 2.08620 2.09855 2.09842 2.15676 1.92163 2.20467 1.93239 1.90720 1.91547 1.87685 1.92774 1.90351 -2.17084 2.04934 -0.00054 -0.02092 3.10460 1.39173 -1.71641 -2.73189 0.44317 -0.67057 2.50448 0.74011 -2.44581 -1.48677 1.61049 2.80638 -0.37955 1.13420 -3.12877 -0.99813 -2.94168 -0.92148 1.20917 -0.94041 1.07980 -3.07275 -3.10619 0.02877 0.00364 3.13860 3.10589 -0.05115 -0.00221 3.12394 3.09543 -0.06972 -0.00230 3.11574 -3.09826 0.04973 0.00020 -3.13499 -0.00212 -3.14126 -3.13706 0.00699 0.00146 3.13793 -3.11652 0.01994 -0.00073 3.13622 -3.12718 0.00977 0.00273 -3.13491 3.13791 0.00027 -0.00089 -3.13868 3.13825 0.00046 0.00149 3.13702 -3.13496 0.00057 0.00230 3.14009 -3.13462 0.00317 -0.00356 -3.13910 3.13407 -0.00146 0.77492 -1.28915 2.90751 -2.38329 1.83582 -0.25071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.010215 0.001439 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.512778e-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 R35 1 1 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 18 18 6 17 17 4 5 6 19 7 9 8 10 20 21 11 22 12 23 13 24 14 25 15 26 16 27 15 28 16 29 30 31 18 32 33 34 1.4896 1.4009 1.2522 1.5333 1.5407 1.545 1.1082 1.4195 1.4179 1.418 1.4181 1.1031 1.1038 1.411 1.0975 1.4126 1.0959 1.4147 1.0957 1.4131 1.0978 1.415 1.096 1.4144 1.096 1.4125 1.096 1.4138 1.0959 1.0958 1.0958 1.5121 1.102 1.1051 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 4 5 5 6 3 3 7 3 3 8 1 1 1 3 3 20 4 4 11 5 5 12 4 4 13 5 5 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 1 2 17 17 17 32 32 33 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 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 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 17 5 6 19 6 19 19 7 9 9 8 10 10 3 20 21 20 21 21 11 22 22 12 23 23 13 24 24 14 25 25 15 26 26 16 27 27 15 28 28 16 29 29 13 30 30 14 31 31 2 18 18 32 33 34 33 34 34 118.1106 112.8235 114.7445 107.6568 107.6084 107.2683 106.303 118.2592 123.35 118.3639 121.4392 119.7999 118.7133 109.4096 105.8642 109.3854 109.7489 113.0598 109.1193 121.1726 119.2263 119.6 120.5751 119.5994 119.8118 120.6162 120.6853 118.6928 120.8498 119.4091 119.7401 120.0157 119.8918 120.0923 120.3096 119.7481 119.9417 120.4938 119.4507 120.0549 120.0213 119.9115 120.0667 119.3374 120.3173 120.3449 119.5305 120.238 120.2306 123.5728 110.1049 126.3148 110.7285 109.2636 109.748 107.5414 110.4628 109.0458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 6 6 5 5 6 6 19 19 4 4 6 6 19 19 4 4 4 5 5 5 19 19 19 3 3 9 9 3 3 7 7 3 3 10 10 3 3 8 8 4 4 22 22 5 5 23 23 4 4 24 24 5 5 25 25 7 7 26 26 8 8 27 27 9 9 28 28 10 10 29 29 1 1 1 2 2 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 6 6 6 17 17 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 18 3 20 21 2 18 7 9 7 9 7 9 8 10 8 10 8 10 1 20 21 1 20 21 1 20 21 11 22 11 22 13 24 13 24 12 23 12 23 14 25 14 25 15 26 15 26 16 27 16 27 15 28 15 28 16 29 16 29 13 30 13 30 14 31 14 31 11 30 11 30 12 31 12 31 32 33 34 32 33 -124.374 117.4244 -0.0249 -1.2169 177.8446 79.7442 -98.3391 -156.5209 25.3957 -38.4163 143.5003 42.4154 -140.1244 -85.1755 92.2847 160.8031 -21.7367 64.9802 -179.2701 -57.1929 -168.5513 -52.8016 69.2756 -53.8862 61.8634 -176.0594 -177.9717 1.6486 0.2088 179.8291 177.9544 -2.9305 -0.1271 178.988 177.3557 -3.9949 -0.1313 178.5181 -177.5179 2.8477 0.0114 -179.6231 -0.1213 -179.981 -179.7402 0.4 0.0839 179.7897 -178.5626 1.1432 -0.0415 179.6922 -179.1739 0.5598 0.1566 -179.6169 179.7898 0.0163 -0.0511 -179.8331 179.8084 0.0263 0.085 179.7376 -179.6203 0.0324 0.1316 179.9136 -179.6005 0.1815 -0.2038 -179.8566 179.5693 -0.0834 44.0958 -74.1741 166.3049 -136.8746 104.8555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1699999999999 AuxInfo=1/0/N:18,15,16,11,13,12,14,7,9,8,10,6,17,4,5,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.1/rA:34OO1CC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s1s2;s17;s3;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310136 0.000000 2.447148 4.256172 0.000000 2.982026 4.983723 1.491448 0.000000 3.796275 5.166791 1.536701 2.520697 0.000000 1.424726 2.722069 1.554145 2.564722 2.549003 0.000000 4.044730 6.218861 2.500198 1.395029 3.271677 3.803194 0.000000 4.617677 5.779765 2.500272 2.908715 1.372928 3.334144 3.675074 0.000000 3.179947 4.822906 2.500262 1.394889 3.422459 2.925305 2.416019 3.384989 0.000000 4.519534 5.748340 2.500327 3.678222 1.372986 3.334386 4.178439 2.416119 4.730899 0.000000 5.004696 7.136761 3.781981 2.416183 4.517813 4.932475 1.394805 4.641812 2.789867 5.498917 0.000000 5.905679 6.863060 3.782068 4.256555 2.377126 4.553044 4.843357 1.394832 4.724887 2.789948 5.744573 0.000000 4.335790 5.959835 3.782044 2.416061 4.628229 4.292157 2.789675 4.415757 1.394924 5.929668 2.416031 5.645123 0.000000 5.829295 6.836618 3.782103 4.815279 2.377068 4.553214 5.235604 2.789657 5.766058 1.394972 6.456936 2.415960 6.894131 0.000000 5.125049 7.025357 4.281302 2.789854 5.076304 5.129150 2.415841 4.954076 2.416086 6.252103 1.394819 6.099592 1.394931 7.193805 0.000000 6.419137 7.332657 4.281356 5.047824 2.744655 5.053446 5.514520 2.415783 5.763502 2.416198 6.562904 1.394683 6.773542 1.394971 7.127932 0.000000 1.366276 1.223579 3.711022 4.265532 4.905003 2.363122 5.374469 5.639419 4.196688 5.551814 6.244424 6.859200 5.264975 6.787385 6.197567 7.360761 0.000000 2.344850 2.407707 4.776586 5.066045 6.134976 3.669269 5.957397 6.913326 4.946935 6.770510 6.642695 8.194873 5.753827 8.074809 6.552302 8.709735 1.498639 0.000000 2.603419 4.590192 1.101673 2.073652 2.143120 2.123175 2.575378 3.351206 3.290267 2.569029 3.935746 4.495290 4.436613 3.946823 4.692035 4.730832 3.896237 4.766175 0.000000 2.051240 2.697152 2.171954 3.483479 2.723909 1.098330 4.608885 3.670879 3.992263 3.071121 5.843858 4.672969 5.370984 4.218182 6.160618 4.898497 2.632066 3.997441 2.444952 0.000000 2.080536 2.651719 2.212846 2.898929 2.858779 1.096696 4.272682 3.199181 2.793945 3.829554 5.244891 4.372208 4.130300 4.852464 5.187532 5.076543 2.627922 4.013821 3.063780 1.763625 0.000000 4.442228 6.655236 2.721202 2.163580 3.290675 4.153574 1.086925 3.932135 3.406476 3.857397 2.145906 4.947713 3.876519 4.888581 3.395222 5.357010 5.804721 6.384715 2.415676 4.757757 4.801985 0.000000 4.568311 5.708137 2.740825 2.677917 2.169508 3.426604 3.551674 1.083272 2.717700 3.410770 4.274347 2.129716 3.611347 3.872260 4.299285 3.383074 5.541700 6.752471 3.742732 4.016554 3.057449 4.089685 0.000000 2.962799 4.123795 2.750614 2.179556 3.576434 2.625369 3.415370 3.446707 1.084653 4.890101 3.873649 4.746635 2.125223 5.879048 3.380960 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13231 0.85934 0.94852 0.87386 1.01401 1.21036 1.23590 0.13867 0.37811 0.41903 1.13249 0.85920 0.97556 0.84207 1.30813 1.05438 1.03487 0.42663 0.28838 0.30569 1.17422 0.81389 0.71669 0.69971 0.87003 0.87438 0.92346 0.06606 0.04410 0.21779 1.17433 0.81384 0.75675 0.37196 0.80666 0.91187 0.89738 0.07154 -0.15575 -0.16908 1.17434 0.81384 0.75634 0.35312 0.88802 0.83513 0.89584 -0.12685 0.06256 -0.15828 1.17434 0.81411 0.74524 0.62091 0.71883 0.94965 0.94695 0.00324 0.18758 0.19493 1.17434 0.81400 0.75183 0.53595 0.80775 0.92568 0.90627 0.23003 0.06577 0.22103 1.17431 0.81394 0.75238 0.53172 0.92308 0.83393 0.89687 0.07034 0.21482 0.17987 1.17432 0.81397 0.75099 0.53332 0.80786 0.93566 0.90185 0.20794 0.08249 0.18473 1.17431 0.81400 0.75116 0.53151 0.92143 0.83134 0.90006 0.10271 0.20853 0.22657 1.17438 0.81410 0.75558 0.51323 0.79346 0.93268 0.89920 0.18783 0.07681 0.09048 1.17438 0.81407 0.75576 0.51586 0.91674 0.81409 0.89346 0.02752 0.17261 0.16517 1.17437 0.81408 0.75410 0.52238 0.79636 0.92491 0.90532 0.22942 -0.00172 0.15083 1.17438 0.81410 0.75573 0.51258 0.91748 0.82118 0.88600 0.05231 0.20822 0.09544 1.17438 0.81413 0.75476 0.52226 0.79872 0.93952 0.88890 0.19482 0.13672 0.02390 1.17438 0.81413 0.75540 0.51886 0.93124 0.81789 0.87798 0.15393 0.15929 0.04369 1.17457 0.81403 0.81191 0.18874 0.88513 0.79374 0.79175 0.04401 0.10361 0.11404 1.17413 0.81429 0.72840 0.70318 0.87873 0.95012 0.93599 0.15887 0.21575 0.20699 0.51685 0.26716 0.51744 0.22755 0.51764 0.24925 0.52062 0.23865 0.52078 0.21150 0.52349 0.24048 0.52108 0.23097 0.52093 0.24899 0.52101 0.24712 0.52140 0.24825 0.52106 0.24688 0.52072 0.24708 0.52037 0.24540 0.50806 0.24695 0.50764 0.24347 0.50854 0.24903 0.6654 -1.4911 1.1751 2.0117 -97.8653 -109.4553 -99.7626 7.2978 -2.2180 8.4233 4.4957 -7.0942 2.5985 7.2978 -2.2180 8.4233 6.9732 -67.0638 1.1539 19.9315 14.7031 1.3852 11.5346 -9.6599 28.7527 -16.2172 -3441.5423 -2509.9302 -542.7844 45.5481 -79.1562 138.4975 40.1359 6.3246 4.6196 -1114.0503 -715.9787 -504.8520 89.7337 -4.1356 18.1776 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 0 224.1699999999999 AuxInfo=1/0/N:18,15,16,11,13,12,14,7,9,8,10,6,17,4,5,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.1/rA:34OO1CC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s1s2;s17;s3;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338965 0.000000 2.477050 3.971460 0.000000 3.074179 4.043214 1.533324 0.000000 3.802067 5.030616 1.540728 2.560795 0.000000 1.489640 2.808451 1.545015 2.592558 2.490206 0.000000 4.183348 5.342009 2.535161 1.419489 3.287050 3.858085 0.000000 4.686280 5.332329 2.581386 3.033577 1.417973 3.298866 3.778739 0.000000 3.337319 3.399920 2.598413 1.417854 3.518221 3.021200 2.436706 3.553503 0.000000 4.563159 6.095634 2.560582 3.774671 1.418112 3.344718 4.238534 2.440044 4.878310 0.000000 5.210149 5.995407 3.848499 2.465645 4.551517 5.032276 1.411014 4.761307 2.823727 5.564892 0.000000 5.967464 6.569794 3.878894 4.406100 2.458434 4.519346 4.978887 1.412615 4.913611 2.817959 5.892663 0.000000 4.556454 4.350194 3.889460 2.460671 4.721502 4.421875 2.812890 4.584375 1.414731 6.067887 2.440461 5.838297 0.000000 5.873750 7.206535 3.867731 4.948029 2.462343 4.556113 5.337647 2.824137 5.945521 1.413112 6.560390 2.443456 7.065837 0.000000 5.370506 5.582949 4.385377 2.853604 5.151753 5.265788 2.447560 5.109034 2.454548 6.364148 1.414959 6.280520 1.412528 7.339875 0.000000 6.477346 7.415352 4.387534 5.207522 2.847679 5.041919 5.653638 2.452040 5.964190 2.448456 6.706930 1.414356 6.972387 1.413817 7.308107 0.000000 1.400938 1.252184 3.574363 3.766018 4.861400 2.479563 4.934254 5.477174 3.484356 5.787286 5.696148 6.778508 4.494837 7.034274 5.515433 7.468022 0.000000 2.388621 2.469249 4.694676 4.745896 6.111697 3.788090 5.664453 6.849663 4.507280 6.941190 6.281103 8.181504 5.257283 8.260572 6.105116 8.814546 1.512128 0.000000 2.621359 4.591394 1.108157 2.147057 2.148373 2.139234 2.658705 3.436551 3.397822 2.615849 4.041818 4.595487 4.561976 4.020383 4.826218 4.832996 3.914134 4.765991 0.000000 2.081863 3.505122 2.180729 3.529804 2.659619 1.103074 4.678984 3.594400 4.095218 3.065132 5.950716 4.581526 5.503156 4.182322 6.300573 4.830024 3.141528 4.343767 2.476949 0.000000 2.128132 2.318908 2.222933 2.880651 2.846567 1.103804 4.279303 3.174094 2.829706 3.895837 5.285745 4.360124 4.196762 4.914388 5.257872 5.109092 2.523605 4.012987 3.091110 1.797987 0.000000 4.534897 6.051931 2.710128 2.177304 3.259892 4.170231 1.097468 3.993046 3.431469 3.862164 2.173748 5.044766 3.910347 4.942421 3.439536 5.455059 5.505012 6.178360 2.454169 4.790912 4.786492 0.000000 4.638883 4.877213 2.787559 2.748775 2.178680 3.384211 3.602907 1.095872 2.848593 3.434645 4.351961 2.176154 3.749558 3.919802 4.418264 3.442633 5.186319 6.566450 3.799583 3.946543 3.005116 4.105113 0.000000 3.048735 2.524439 2.840748 2.190047 3.696580 2.696873 3.439643 3.638831 1.095651 5.061957 3.919032 4.961930 2.165714 6.086483 3.436155 6.048723 2.924892 4.138611 3.761936 3.745543 2.162801 4.350509 2.891179 0.000000 4.404407 6.258859 2.749942 4.067531 2.178354 3.452370 4.427301 3.435275 5.289858 1.097831 5.813342 3.915779 6.496090 2.177446 6.724184 3.441444 5.743743 6.725198 2.364126 3.034753 4.245110 3.885744 4.342530 5.508622 0.000000 6.132355 7.049059 4.710520 3.454368 5.310188 5.988125 2.175666 5.552671 3.919682 6.162188 1.095982 6.564241 3.436284 7.088014 2.181371 7.271269 6.677671 7.151281 4.736126 6.846601 6.319630 2.499310 5.236784 5.015000 6.344900 0.000000 6.754647 7.053911 4.755126 5.066268 3.448060 5.318880 5.628091 2.175538 5.340061 3.913901 6.355960 1.095957 6.102696 3.437699 6.575856 2.179189 7.419526 8.858801 5.561770 5.457778 4.977545 5.812304 2.501303 5.336480 5.011716 7.020267 0.000000 5.120470 4.400224 4.769864 3.447883 5.568922 5.057039 3.908811 5.282316 2.174233 6.957119 3.436400 6.479006 1.095967 7.907125 2.178769 7.704747 4.771647 5.483858 5.513158 6.143260 4.641576 5.006277 4.329835 2.479654 7.431507 4.346429 6.610215 0.000000 6.605423 8.083360 4.737458 5.887734 3.452021 5.373144 6.183644 3.920024 6.959030 2.177709 7.427204 3.438585 8.086686 1.095913 8.299400 2.180011 7.830118 8.986742 4.701459 4.853296 5.823050 5.651952 5.015644 7.110549 2.504202 7.872468 4.346201 8.956224 0.000000 6.372239 6.416477 5.481057 3.949414 6.208724 6.333840 3.442251 6.076818 3.448207 7.410932 2.183642 7.174831 2.181746 8.336847 1.095812 8.237033 6.400471 6.873283 5.898767 7.381027 6.276576 4.346034 5.333765 4.338184 7.782061 2.517632 7.371107 2.515033 9.293246 0.000000 7.541339 8.410968 5.483244 6.272297 3.943437 6.094973 6.663929 3.445271 6.986270 3.442742 7.655964 2.182210 7.940083 2.181645 8.248644 1.095764 8.513143 9.877094 5.906907 5.824322 6.112414 6.435961 4.347446 7.051675 4.347664 8.164043 2.513189 8.635653 2.514576 9.132869 0.000000 2.554917 3.253873 4.943882 5.250053 6.329273 4.010616 6.103221 7.234335 5.264685 6.956243 6.857553 8.518115 6.120371 8.285164 6.869797 8.989656 2.163456 1.102006 4.809524 4.324446 4.441882 6.444143 7.106277 4.950040 6.582504 7.665650 9.285025 6.456795 8.900568 7.683631 10.041801 0.000000 2.762589 3.082443 4.706324 4.472800 6.212578 4.139272 5.169046 6.961272 4.252391 7.092617 5.620318 8.344914 4.786088 8.456792 5.451341 9.015134 2.147170 1.105085 4.697202 4.841360 4.444443 5.705243 6.628587 4.129016 6.864455 6.410764 9.021592 5.060337 9.203250 6.144402 10.100662 1.780368 0.000000 3.322925 2.638296 5.619489 5.592316 6.983369 4.606899 6.556638 7.595952 5.131284 7.870204 7.057493 8.909998 5.752878 9.147447 6.700158 9.616704 2.149263 1.099618 5.794834 5.148869 4.625969 7.155883 7.219990 4.626863 7.714256 7.949341 9.508861 5.778888 9.900215 7.377173 10.660295 1.808550 1.795397 0.000000 0.5265167 0.2978570 0.2237031 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= 207 207 207 207 207 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8970 LenP2D= 29382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.80D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 208 208 208 208 208 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -768.389000403041 -768.424353653050 -0.035353250009 -768.600641021084 -0.176287368034 -768.057212314960 0.543428706124 -768.676401880046 -0.619189565087 -768.721980298641 -0.045578418595 -768.723437433569 -0.001457134928 -768.723499273454 -0.000061839885 -768.723505918697 -0.000006645243 -768.723511708661 -0.000005789964 -768.723511766116 -0.000000057455 -768.723511991624 -0.000000225508 -768.723512140093 -0.000000148469 -768.723512159599 -0.000000019507 -768.723512160766 -0.000000001167 -768.723512160795 -0.000000000029 -768.723512160791 0.000000000005 -768.723512161 17 7.660297338065e+02 -4.254789494536e+03 1.487891179310e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.61806881e-01 -5.86637471e-01 4.62312868e-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 8 8 6 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 -0.006940178 -0.017359231 0.012823840 0.018010656 0.029309698 -0.028271517 -0.006606450 0.016681301 0.012564833 -0.004568861 0.010122928 -0.006331934 -0.058387322 -0.011836204 0.009991563 0.039053167 0.001742395 -0.003880724 0.002765482 -0.004248479 0.006995827 0.018027338 -0.005178596 -0.025189314 -0.003599210 -0.006156822 -0.010023058 0.017613341 0.015275177 0.012800835 0.003616468 -0.006868643 0.007650132 0.006282739 -0.004116679 -0.011200528 -0.004237562 -0.003632960 -0.008456756 0.008183014 0.009213131 0.009069757 -0.003867399 -0.013173339 -0.003464425 0.013230162 0.002639621 -0.002653433 -0.031983053 -0.014093958 0.018512569 -0.006867276 0.003860127 -0.001406308 0.001585011 0.004388372 0.005335992 0.004430081 0.005198052 -0.000663556 0.000415487 -0.000076882 -0.006211097 0.002996107 0.003852119 0.005183633 -0.007365337 -0.005381804 0.000036280 -0.001394860 0.007747448 -0.001874205 -0.005081673 0.001159592 0.005443677 0.001404581 -0.004877697 0.004507985 0.003213220 -0.002419240 -0.005451569 -0.003367497 -0.001764872 -0.005695530 0.004193675 0.003889154 0.003862764 -0.001878933 -0.006600672 -0.001126456 0.006539901 0.001276034 -0.001236616 -0.001106414 -0.004183897 0.007052839 -0.001861286 -0.007481496 0.003146275 -0.002447117 0.003096323 -0.001841771 0.058387322 0.011605009 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -768.743607765610 -768.743635884489 -0.000028118879 -768.743611295280 0.000024589209 -768.743611172117 0.000000123162 -768.743611643541 -0.000000471424 -768.743611772723 -0.000000129181 -768.743611805037 -0.000000032314 -768.743611805475 -0.000000000438 -768.743611805538 -0.000000000063 -768.743611805555 -0.000000000018 -768.743611806 10 7.648064127112e+02 -4.244758867313e+03 1.483735268546e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.803562 -18.760451 -10.031153 -9.955002 -9.923113 -9.920682 -9.915684 -9.909815 -9.908849 -9.908598 -9.908296 -9.906909 -9.905505 -9.905317 -9.904392 -9.904037 -9.902810 -9.900385 -1.004708 -0.929505 -0.789345 -0.772780 -0.734214 -0.693074 -0.677471 -0.672330 -0.671956 -0.649193 -0.591102 -0.552214 -0.543437 -0.540050 -0.516861 -0.503137 -0.468057 -0.460311 -0.438937 -0.429357 -0.418902 -0.411955 -0.407711 -0.399848 -0.394718 -0.382355 -0.377412 -0.373111 -0.369718 -0.363697 -0.356872 -0.340874 -0.330708 -0.324490 -0.317715 -0.309802 -0.303049 -0.298163 -0.292507 -0.288135 -0.255711 -0.231083 -0.228731 -0.226470 -0.224196 -0.214219 -0.047046 -0.044305 -0.040868 -0.037788 -0.030383 0.056125 0.086897 0.088599 0.092909 0.098465 0.103981 0.107117 0.115943 0.128006 0.130506 0.132828 0.135715 0.140306 0.145137 0.152159 0.159568 0.162448 0.169492 0.171532 0.173661 0.184678 0.191122 0.201246 0.207581 0.223882 0.225346 0.232303 0.235655 0.242258 0.252808 0.259668 0.263124 0.275136 0.277456 0.278968 0.286845 0.297879 0.301219 0.311122 0.316003 0.329302 0.335792 0.341069 0.347235 0.350170 0.354872 0.363926 0.368172 0.371957 0.380091 0.383563 0.387166 0.396250 0.399407 0.408204 0.417316 0.419389 0.422824 0.431930 0.434515 0.451017 0.455586 0.465273 0.476343 0.489884 0.494011 0.505202 0.514185 0.520842 0.533805 0.544032 0.560498 0.590181 0.595161 0.612679 0.619377 0.625904 0.633379 0.642873 0.650946 0.661756 0.691574 0.693016 0.726034 0.740208 0.744960 0.753069 0.775246 0.808722 0.840435 0.861750 0.872182 0.890447 0.910070 0.915329 0.924285 0.929060 0.945373 0.950686 0.981119 0.987466 1.022231 1.034255 1.054254 1.057884 1.079905 1.086048 1.095165 1.098731 1.123477 1.146518 1.169470 1.174788 1.192869 1.207529 1.263992 1.293152 1.324091 1.352086 1.387779 1.423649 1.500543 1.525791 1.656450 1.745694 22.290671 22.369033 22.384130 22.525867 22.553326 22.557937 22.567245 22.582035 22.610218 22.647712 22.660263 22.682442 22.694800 22.709073 22.776474 22.788776 41.510433 41.533532 29.115829 29.117116 15.958442 15.957766 15.956114 15.955186 15.955069 15.955803 15.954672 15.956015 15.956143 15.954876 15.954341 15.955763 15.955762 15.956041 15.954629 15.954112 2.488150 2.810828 1.461503 1.492392 1.510759 1.553788 1.598315 1.626446 1.619026 1.614876 1.602274 1.401524 1.489718 1.487414 1.581348 1.578869 0.997588 1.089833 1.431593 1.358648 1.326942 1.698529 1.372759 1.358510 1.308039 1.424102 1.243289 1.293382 1.234112 1.307447 1.329581 1.391645 1.499859 1.073741 1.094594 1.390622 1.507877 1.716610 1.547455 1.525321 2.281856 1.853576 1.287489 1.639776 1.149990 1.227535 1.740369 1.880575 1.397410 1.399270 1.476900 2.095686 1.412506 1.425156 1.531157 1.202950 1.264533 1.326603 1.308661 1.313463 1.205524 1.127779 1.176291 1.167644 1.206384 1.271760 1.447798 1.423042 1.283552 1.361892 1.187327 1.514783 1.379658 1.681689 1.326422 1.120365 1.320300 1.115339 1.154649 1.190867 1.259381 1.255463 1.278633 1.464717 1.409441 1.354612 1.302686 1.650457 1.442767 1.596832 1.454307 1.661318 1.525678 1.597833 1.982526 1.648929 1.810875 1.652754 1.707850 1.785988 2.190806 1.696023 1.498020 1.827337 2.019181 1.788592 1.876936 1.958826 1.956403 1.971112 2.024505 2.047561 2.061203 2.063567 1.984151 2.710232 2.108470 1.994908 1.931840 2.138741 2.030214 1.938799 1.917798 2.278415 1.921851 1.994264 2.488871 3.297550 2.834415 2.484104 2.202456 2.282930 2.326004 2.268684 2.717028 2.376558 2.406483 2.444466 2.394243 2.405108 2.689457 2.844648 2.860339 2.715410 2.880619 2.929315 2.927212 2.936215 2.805079 2.889672 2.936632 2.954588 2.863401 3.024238 2.809616 2.945060 2.935483 2.734841 2.765197 2.758145 2.802927 2.648350 2.660468 2.652125 2.609807 2.619963 2.703360 2.886327 2.869978 2.749163 2.974286 2.950625 2.975076 2.959856 5.168472 5.050179 57.409891 57.405318 57.405549 57.409174 57.405986 57.405869 57.406189 57.398844 57.387506 57.400536 57.395974 57.396905 57.398843 57.387851 57.382331 57.383752 105.845909 105.846268 7.648064127112D+02 PT7723.300S 2017-06-16T20:21:37.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O C 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 -0.210104 -0.227398 -0.400329 0.520489 0.505952 -0.355770 -0.432642 -0.391273 -0.393121 -0.461638 -0.237770 -0.249657 -0.270059 -0.237417 -0.248106 -0.246786 0.278456 -0.766455 0.215987 0.255007 0.233117 0.240728 0.267722 0.236032 0.247944 0.230071 0.231873 0.230349 0.232064 0.232197 0.234232 0.244992 0.248892 0.242423 0.00000 -9.92068 -9.91568 -9.90981 -9.90885 -9.90860 -9.90830 -9.90691 -9.90550 -9.90532 -9.90439 -9.90404 -9.90281 -9.90038 -1.00471 -0.92950 -0.78934 -0.77278 -0.73421 -0.69307 -0.67747 -0.67233 -0.67196 -0.64919 -0.59110 -0.55221 -0.54344 -0.54005 -0.51686 -0.50314 -0.46806 -0.46031 -0.43894 -0.42936 -0.41890 -0.41196 -0.40771 -0.39985 -0.39472 -0.38236 -0.37741 -0.37311 -0.36972 -0.36370 -0.35687 -0.34087 -0.33071 -0.32449 -0.31771 -0.30980 -0.30305 -0.29816 -0.29251 -0.28814 -0.25571 -0.23108 -0.22873 -0.22647 -0.22420 -0.21422 -0.04705 -0.04431 -0.04087 -0.03779 -0.03038 0.05612 0.08690 0.08860 0.09291 0.09847 0.10398 0.10712 0.11594 0.12801 0.13051 0.13283 0.13572 0.14031 0.14514 0.15216 0.15957 0.16245 0.16949 0.17153 0.17366 0.18468 0.19112 0.20125 0.20758 0.22388 0.22535 0.23230 0.23565 0.24226 0.25281 0.25967 0.26312 0.27514 0.27746 0.27897 0.28685 0.29788 0.30122 0.31112 0.31600 0.32930 0.33579 0.34107 0.34724 0.35017 0.35487 0.36393 0.36817 0.37196 0.38009 0.38356 0.38717 0.39625 0.39941 0.40820 0.41732 0.41939 0.42282 0.43193 0.43452 0.45102 0.45559 0.46527 0.47634 0.48988 0.49401 0.50520 0.51419 0.52084 0.53381 0.54403 0.56050 0.59018 0.59516 0.61268 0.61938 0.62590 0.63338 0.64287 0.65095 0.66176 0.69157 0.69302 0.72603 0.74021 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85929 0.95053 0.89676 0.97644 1.25372 1.18506 0.15272 0.47090 0.37443 1.13253 0.85916 0.97437 0.86293 1.30642 1.01900 1.05218 0.44519 0.38859 0.22344 1.17427 0.81394 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0.87330 0.18895 0.12863 0.04241 1.17442 0.81417 0.75519 0.53744 0.92439 0.79583 0.88181 0.14600 0.18393 0.03000 1.17471 0.81404 0.81610 0.21636 0.86137 0.70885 0.84722 0.03963 0.15365 0.05444 1.17417 0.81433 0.72741 0.71413 0.87531 0.93894 0.93184 0.15645 0.21793 0.20188 0.51282 0.25486 0.51512 0.23944 0.50839 0.24314 0.51630 0.25170 0.51525 0.23050 0.51434 0.22080 0.51631 0.25059 0.51627 0.25913 0.51589 0.25776 0.51620 0.25386 0.51614 0.25783 0.51599 0.25595 0.51579 0.25497 0.50425 0.24891 0.50173 0.24325 0.50524 0.25092 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 O O C 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 -0.252266 -0.263820 -0.375371 0.481133 0.480201 -0.370136 -0.410797 -0.375304 -0.414701 -0.444144 -0.234853 -0.228535 -0.260230 -0.224330 -0.245257 -0.243177 0.313626 -0.752396 0.232321 0.245442 0.248469 0.231998 0.254244 0.264866 0.233097 0.224598 0.226354 0.229941 0.226026 0.228059 0.229244 0.246842 0.255016 0.243839 0.00000 2.50583740e-01 -5.75763880e-02 7.05903355e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6369 -0.1463 1.7942 1.9095 -97.0355 -101.2416 -104.3305 4.1679 -4.5171 5.4022 3.8337 -0.3724 -3.4613 4.1679 -4.5171 5.4022 9.5240 -22.9898 13.4276 -7.8807 27.5443 13.3160 27.0384 -8.7211 15.5532 -9.4644 -3584.1970 -2018.4568 -642.1471 -128.9570 -166.9786 -132.7877 -24.6912 -70.1250 -1.3095 -1021.5026 -790.2873 -460.1733 70.8332 14.9444 -18.8556 0 -768.7436118 7.111E-9 3.76E-6 2.8502482,-0.2768684,-2.5733798,3.0987264,-3.3583857,4.0164359 C01 [X(C16H16O2)] 0.2505837 -0.0575764 0.7059034 @ 0.000000297 -0.000004858 0.000000652 -0.000001468 -0.000002045 -0.000000844 -0.000000497 -0.000003503 0.000002835 0.000001008 0.000001691 -0.000000970 -0.000001543 -0.000000603 -0.000007240 -0.000005585 0.000001934 0.000000397 0.000002768 -0.000001551 -0.000000488 -0.000002552 0.000003352 0.000005030 0.000002368 -0.000000669 0.000000742 0.000001136 0.000007505 0.000003032 0.000006224 -0.000000356 -0.000000995 0.000003574 0.000007794 0.000002683 0.000004125 -0.000002566 -0.000002036 -0.000006904 0.000005874 0.000005725 0.000005456 -0.000001162 -0.000002271 -0.000002569 0.000005605 -0.000001974 -0.000001525 -0.000010158 0.000000818 -0.000002918 -0.000006029 -0.000003512 -0.000002064 -0.000000493 0.000000354 -0.000004509 -0.000000821 0.000000329 -0.000002110 -0.000000123 -0.000000575 0.000002282 0.000000413 -0.000000617 0.000001605 0.000003853 -0.000000201 0.000001612 -0.000001511 -0.000001361 -0.000003572 0.000002311 0.000002092 0.000005995 -0.000000871 -0.000001822 0.000000397 0.000007003 0.000001523 0.000005422 -0.000002364 -0.000001743 -0.000003816 0.000006867 0.000002253 0.000007836 -0.000002208 -0.000002174 -0.000001934 0.000009396 0.000002890 -0.000005716 -0.000004486 -0.000001503 -0.000000168 -0.000007620 -0.000000717 -0.000002655 -0.000009602 -0.000000313 224.1699999999999 AuxInfo=1/0/N:18,15,16,11,13,12,14,7,9,8,10,6,17,4,5,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.1/rA:34OO1CC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s1s2;s17;s3;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000090447 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:18,15,16,11,13,12,14,7,9,8,10,6,17,4,5,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.1/rA:34OO1CC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s1s2;s17;s3;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14199.inp" -scrdir="/scratch/" chk=000090447-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 000090447 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 16 16 12 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000145 0.000048 0.132367 0.029700 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.784314e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1227.4736030844 212 496 212 64 64 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 34 34 34 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 0 224.1699999999999 AuxInfo=1/0/N:18,15,16,11,13,12,14,7,9,8,10,6,17,4,5,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.1/rA:34OO1CC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s1s2;s17;s3;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338965 0.000000 2.477049 3.971460 0.000000 3.074178 4.043214 1.533324 0.000000 3.802067 5.030616 1.540727 2.560794 0.000000 1.489640 2.808451 1.545015 2.592558 2.490206 0.000000 4.183347 5.342009 2.535161 1.419488 3.287049 3.858085 0.000000 4.686280 5.332329 2.581386 3.033577 1.417973 3.298865 3.778739 0.000000 3.337319 3.399919 2.598413 1.417854 3.518221 3.021199 2.436706 3.553503 0.000000 4.563159 6.095634 2.560582 3.774671 1.418112 3.344718 4.238534 2.440045 4.878310 0.000000 5.210148 5.995407 3.848499 2.465645 4.551517 5.032276 1.411015 4.761308 2.823728 5.564892 0.000000 5.967464 6.569794 3.878894 4.406100 2.458435 4.519347 4.978887 1.412615 4.913611 2.817959 5.892664 0.000000 4.556454 4.350195 3.889460 2.460671 4.721502 4.421876 2.812890 4.584375 1.414732 6.067888 2.440461 5.838297 0.000000 5.873749 7.206535 3.867731 4.948028 2.462344 4.556113 5.337646 2.824137 5.945521 1.413112 6.560390 2.443455 7.065837 0.000000 5.370505 5.582949 4.385377 2.853604 5.151752 5.265788 2.447560 5.109034 2.454548 6.364148 1.414959 6.280520 1.412528 7.339875 0.000000 6.477345 7.415352 4.387534 5.207522 2.847679 5.041919 5.653638 2.452039 5.964189 2.448456 6.706930 1.414356 6.972387 1.413817 7.308106 0.000000 1.400937 1.252184 3.574363 3.766018 4.861399 2.479563 4.934253 5.477173 3.484356 5.787285 5.696148 6.778508 4.494838 7.034274 5.515433 7.468022 0.000000 2.388621 2.469249 4.694676 4.745896 6.111696 3.788090 5.664452 6.849663 4.507280 6.941189 6.281103 8.181505 5.257283 8.260572 6.105116 8.814546 1.512128 0.000000 2.621358 4.591394 1.108157 2.147058 2.148373 2.139234 2.658705 3.436552 3.397822 2.615849 4.041818 4.595487 4.561976 4.020384 4.826218 4.832996 3.914134 4.765991 0.000000 2.081863 3.505121 2.180729 3.529804 2.659619 1.103073 4.678984 3.594400 4.095218 3.065131 5.950716 4.581526 5.503156 4.182323 6.300573 4.830024 3.141527 4.343766 2.476949 0.000000 2.128133 2.318908 2.222934 2.880651 2.846566 1.103805 4.279303 3.174094 2.829706 3.895837 5.285746 4.360124 4.196763 4.914388 5.257872 5.109092 2.523605 4.012987 3.091111 1.797987 0.000000 4.534897 6.051931 2.710128 2.177304 3.259891 4.170231 1.097468 3.993046 3.431469 3.862164 2.173747 5.044765 3.910347 4.942421 3.439535 5.455059 5.505012 6.178360 2.454170 4.790912 4.786493 0.000000 4.638883 4.877213 2.787558 2.748774 2.178679 3.384210 3.602907 1.095872 2.848593 3.434645 4.351961 2.176154 3.749559 3.919801 4.418263 3.442633 5.186319 6.566450 3.799583 3.946542 3.005116 4.105112 0.000000 3.048735 2.524439 2.840748 2.190047 3.696579 2.696873 3.439643 3.638831 1.095651 5.061957 3.919033 4.961930 2.165714 6.086483 3.436155 6.048723 2.924892 4.138611 3.761937 3.745543 2.162801 4.350509 2.891179 0.000000 4.404407 6.258859 2.749942 4.067531 2.178354 3.452370 4.427301 3.435274 5.289857 1.097830 5.813342 3.915778 6.496090 2.177446 6.724183 3.441443 5.743742 6.725198 2.364126 3.034753 4.245110 3.885744 4.342529 5.508622 0.000000 6.132354 7.049059 4.710521 3.454368 5.310187 5.988125 2.175667 5.552671 3.919682 6.162189 1.095981 6.564241 3.436283 7.088014 2.181370 7.271269 6.677670 7.151281 4.736126 6.846601 6.319630 2.499310 5.236784 5.015000 6.344901 0.000000 6.754648 7.053911 4.755127 5.066268 3.448061 5.318880 5.628092 2.175538 5.340061 3.913901 6.355960 1.095958 6.102696 3.437699 6.575856 2.179189 7.419526 8.858802 5.561770 5.457778 4.977545 5.812304 2.501303 5.336480 5.011716 7.020267 0.000000 5.120469 4.400224 4.769864 3.447883 5.568922 5.057039 3.908812 5.282316 2.174234 6.957120 3.436401 6.479006 1.095967 7.907125 2.178769 7.704748 4.771647 5.483858 5.513159 6.143260 4.641576 5.006277 4.329835 2.479654 7.431507 4.346429 6.610215 0.000000 6.605423 8.083360 4.737458 5.887734 3.452021 5.373144 6.183644 3.920024 6.959030 2.177708 7.427204 3.438585 8.086686 1.095913 8.299400 2.180011 7.830117 8.986742 4.701459 4.853295 5.823050 5.651952 5.015644 7.110549 2.504202 7.872468 4.346201 8.956224 0.000000 6.372239 6.416477 5.481057 3.949414 6.208723 6.333840 3.442251 6.076818 3.448207 7.410933 2.183642 7.174831 2.181745 8.336847 1.095812 8.237033 6.400471 6.873283 5.898767 7.381026 6.276576 4.346033 5.333765 4.338184 7.782061 2.517631 7.371107 2.515034 9.293247 0.000000 7.541339 8.410968 5.483244 6.272297 3.943438 6.094973 6.663929 3.445271 6.986270 3.442743 7.655964 2.182209 7.940083 2.181645 8.248644 1.095764 8.513143 9.877094 5.906907 5.824322 6.112414 6.435962 4.347446 7.051675 4.347664 8.164043 2.513189 8.635653 2.514577 9.132869 0.000000 2.554917 3.253873 4.943882 5.250053 6.329272 4.010616 6.103221 7.234335 5.264685 6.956243 6.857553 8.518115 6.120371 8.285164 6.869796 8.989656 2.163456 1.102005 4.809524 4.324447 4.441882 6.444143 7.106276 4.950040 6.582505 7.665649 9.285026 6.456795 8.900568 7.683631 10.041801 0.000000 2.762590 3.082443 4.706324 4.472801 6.212578 4.139272 5.169046 6.961272 4.252392 7.092618 5.620319 8.344915 4.786088 8.456793 5.451341 9.015134 2.147170 1.105084 4.697203 4.841360 4.444444 5.705244 6.628587 4.129016 6.864455 6.410764 9.021593 5.060337 9.203250 6.144402 10.100663 1.780368 0.000000 3.322925 2.638297 5.619489 5.592316 6.983369 4.606899 6.556638 7.595953 5.131284 7.870204 7.057493 8.909999 5.752879 9.147447 6.700158 9.616705 2.149264 1.099619 5.794834 5.148869 4.625970 7.155883 7.219990 4.626863 7.714257 7.949341 9.508862 5.778888 9.900215 7.377173 10.660296 1.808550 1.795397 0.000000 C16H16O2 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 0 224.1699999999999 AuxInfo=1/0/N:18,15,16,11,13,12,14,7,9,8,10,6,17,4,5,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.1/rA:34OO1CC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s1s2;s17;s3;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5265168 0.2978570 0.2237031 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= 9870 NPrTT= 50512 LenC2= 8970 LenP2D= 29382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.80D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 208 208 208 208 208 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -768.435242875880 -768.432868866542 0.002374009338 -768.591612084596 -0.158743218054 -768.227374942412 0.364237142184 -768.714059676329 -0.486684733917 -768.742224682300 -0.028165005971 -768.743434331044 -0.001209648744 -768.743483206638 -0.000048875594 -768.743491367522 -0.000008160883 -768.743555114486 -0.000063746964 -768.743555115170 -0.000000000684 -768.743555437783 -0.000000322614 -768.743555538171 -0.000000100388 -768.743555563893 -0.000000025722 -768.743555564984 -0.000000001090 -768.743555565156 -0.000000000173 -768.743555565171 -0.000000000015 -768.743555565 17 7.648068622543e+02 -4.244759687002e+03 1.483735666098e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 402653184 MDV= 147602508 LenX= 147602508 LenY= 147557123 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736077. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 2.93D+02 6.99D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 9.89D+01 2.15D+00. 102 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 4.01D-01 4.92D-02. 102 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 1.50D-04 1.17D-03. 70 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 1.65D-08 1.65D-05. 8 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 2.35D-12 1.09D-07. 3 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 9.90D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 489 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.798 -20.585 156.555 -10.715 9.826 150.632 322.480 -43.657 268.686 -42.802 30.600 338.042 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2384.900S 2017-06-16T20:31:42.000+02:00 -18.80357 -18.76045 -10.03115 -9.95500 -9.92311 -9.92068 -9.91567 -9.90980 -9.90884 -9.90859 -9.90828 -9.90691 -9.90549 -9.90531 -9.90438 -9.90402 -9.90281 -9.90037 -1.00471 -0.92951 -0.78934 -0.77277 -0.73421 -0.69307 -0.67747 -0.67233 -0.67195 -0.64919 -0.59110 -0.55221 -0.54343 -0.54005 -0.51686 -0.50313 -0.46804 -0.46030 -0.43893 -0.42936 -0.41890 -0.41195 -0.40771 -0.39985 -0.39471 -0.38236 -0.37741 -0.37311 -0.36972 -0.36370 -0.35687 -0.34087 -0.33071 -0.32448 -0.31770 -0.30980 -0.30305 -0.29816 -0.29250 -0.28813 -0.25571 -0.23108 -0.22873 -0.22647 -0.22420 -0.21421 -0.04705 -0.04431 -0.04087 -0.03779 -0.03038 0.05612 0.08691 0.08860 0.09291 0.09849 0.10400 0.10712 0.11594 0.12801 0.13051 0.13282 0.13572 0.14031 0.14515 0.15216 0.15957 0.16245 0.16950 0.17153 0.17367 0.18468 0.19112 0.20125 0.20758 0.22387 0.22537 0.23230 0.23564 0.24226 0.25282 0.25967 0.26315 0.27517 0.27748 0.27897 0.28692 0.29788 0.30124 0.31111 0.31601 0.32930 0.33581 0.34106 0.34725 0.35017 0.35489 0.36396 0.36818 0.37194 0.38011 0.38358 0.38725 0.39628 0.39942 0.40820 0.41736 0.41941 0.42286 0.43196 0.43455 0.45107 0.45563 0.46532 0.47636 0.48988 0.49401 0.50520 0.51422 0.52088 0.53385 0.54407 0.56054 0.59018 0.59517 0.61268 0.61939 0.62591 0.63341 0.64286 0.65089 0.66176 0.69155 0.69301 0.72602 0.74021 0.74498 0.75307 0.77524 0.80873 0.84045 0.86174 0.87218 0.89049 0.91008 0.91533 0.92430 0.92906 0.94537 0.95070 0.98114 0.98745 1.02221 1.03425 1.05423 1.05793 1.07990 1.08606 1.09516 1.09876 1.12351 1.14655 1.16947 1.17478 1.19286 1.20755 1.26402 1.29316 1.32409 1.35208 1.38779 1.42363 1.50053 1.52580 1.65645 1.74571 22.29068 22.36903 22.38414 22.52587 22.55334 22.55795 22.56725 22.58204 22.61022 22.64772 22.66027 22.68246 22.69481 22.70907 22.77648 22.78879 41.51043 41.53353 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 O O C 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 -0.252238 -0.263853 -0.375287 0.481054 0.480389 -0.370314 -0.410908 -0.375329 -0.414553 -0.444272 -0.234861 -0.228533 -0.260213 -0.224334 -0.245269 -0.243198 0.313647 -0.752302 0.232348 0.245471 0.248496 0.232066 0.254226 0.264769 0.233109 0.224601 0.226360 0.229946 0.226029 0.228067 0.229250 0.246820 0.254987 0.243827 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 18 O O C C C C C C C C C C C C C C C C -0.252238 -0.263853 -0.142939 0.481054 0.480389 0.123653 -0.178842 -0.121103 -0.149784 -0.211163 -0.010260 -0.002173 -0.030267 0.001695 -0.017202 -0.013948 0.313647 -0.006667 0.00000 2.66082590e-01 7.17053304e-02 -6.98880091e-01 2.02798368e+02 -2.05850796e+01 1.56555039e+02 -1.07150649e+01 9.82559777e+00 1.50631759e+02 -12.3223 -7.3066 -3.3509 -0.0004 0.0005 0.0006 20.3793 25.9103 34.7523 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0179 25.7448 34.7216 44.6230 59.9278 62.8266 73.3779 126.0902 164.9669 221.4736 236.9714 251.2665 284.4270 303.4764 403.7400 404.5696 420.7012 455.4221 476.8965 533.2393 562.8154 584.8932 609.8112 616.4201 617.2428 634.8985 706.1200 707.4713 741.1169 763.4190 780.7520 797.0020 855.1027 857.2829 861.1696 920.3190 926.0614 945.0640 978.3866 980.0550 988.0796 990.5610 995.2001 996.5347 997.3575 1001.7698 1026.2021 1031.6483 1043.1421 1061.2181 1081.2118 1107.1456 1172.1572 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