Gaussian 09 GINC-KIMIK2035 CBGUSER 000221036 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.21279999999985 0 1 AuxInfo=1/0/N:22,19,15,16,18,21,9,11,12,14,6,20,8,7,13,4,10,3,17,5,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:40OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s5;s6s8;;s10;s10;s7;s10;s11;s12;s2s13;s14;s15s16;s17;s18s20;s1;s4;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s18;s19;s21;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18717.inp" -scrdir="/scratch/" chk=000221036.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000221036 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 16 16 12 12 12 12 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 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 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 0 0 0 0 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 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 (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 1 1 2 3 3 3 4 4 5 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 22 22 22 5 22 17 4 6 7 5 23 8 9 24 13 25 9 26 27 11 12 14 15 28 16 29 17 30 18 31 19 32 19 33 20 21 34 35 21 37 36 38 39 40 1.3773 1.448 1.219 1.3953 1.41 1.4745 1.4104 1.0877 1.3995 1.3937 1.0875 1.3397 1.1004 1.4003 1.0837 1.0907 1.4047 1.4065 1.4713 1.3975 1.0888 1.3961 1.0888 1.4884 1.0895 1.3433 1.0951 1.398 1.089 1.3993 1.0891 1.4841 1.4618 1.0936 1.0883 1.3437 1.0881 1.1002 1.0937 1.0936 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 6 3 3 5 1 1 4 3 3 9 3 3 13 5 5 9 6 6 8 11 11 12 10 10 15 10 10 16 7 7 17 10 10 18 11 11 19 12 12 19 2 2 13 14 14 21 15 15 16 17 17 21 18 18 20 1 1 1 38 38 39 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 6 7 7 5 23 23 4 8 8 9 24 24 13 25 25 9 26 26 8 27 27 12 14 14 15 28 28 16 29 29 17 30 30 18 31 31 19 32 32 19 33 33 13 20 20 21 34 34 16 35 35 21 37 37 20 36 36 38 39 40 39 40 40 117.9035 120.2236 120.7457 119.0281 118.5903 121.8838 119.5233 112.3919 125.6001 122.0078 119.9558 119.8936 120.1492 123.8309 115.4994 120.6668 118.1681 121.7731 120.0587 121.0522 119.7277 119.22 119.5063 121.2019 119.2892 120.0929 119.9852 119.9193 120.0905 120.0065 119.9013 120.9384 122.2664 116.7936 123.685 114.8665 121.4455 120.2225 119.8054 119.9721 120.2143 119.861 119.9246 121.9136 122.1708 115.9156 122.2767 121.3128 116.4083 119.8709 120.0954 120.0335 120.8218 116.7466 122.4314 123.158 116.8715 119.9706 110.351 110.346 101.734 112.0064 110.9632 110.9918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 5 5 5 6 6 7 7 4 4 7 7 4 4 6 6 3 3 23 23 1 1 4 4 3 3 24 24 3 3 25 25 5 5 26 26 12 12 14 14 11 11 14 14 11 11 12 12 10 10 28 28 10 10 29 29 7 7 30 30 10 10 31 31 11 11 32 32 12 12 33 33 2 2 13 13 14 14 34 34 17 17 37 37 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 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 17 17 17 17 18 18 18 18 20 20 20 20 5 5 22 22 22 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 4 8 38 39 40 5 23 5 23 9 24 9 24 13 25 13 25 1 8 1 8 9 26 9 26 8 27 8 27 17 30 17 30 6 27 6 27 15 28 15 28 16 29 16 29 18 31 18 31 19 32 19 32 19 33 19 33 2 20 2 20 21 34 21 34 16 35 16 35 15 35 15 35 21 37 21 37 20 36 20 36 18 36 18 36 -179.6437 0.5119 61.93 -62.3889 179.7552 -0.1055 179.303 -179.5193 -0.1108 0.4719 -179.9428 179.8957 -0.519 -45.4082 135.2093 135.171 -44.2114 179.9066 -0.2426 0.4838 -179.6654 -179.9518 -0.0291 0.2178 -179.8595 -0.5007 179.6447 179.9151 0.0605 -179.5733 -0.0422 -0.2213 179.3098 0.158 -179.9866 -179.766 0.0893 -0.2483 179.1552 -179.6588 -0.2553 0.5813 -179.9005 -179.9969 -0.4786 -40.3942 140.2198 140.194 -39.192 -0.1692 179.824 -179.5731 0.4201 -0.4983 179.597 179.983 0.0783 4.2143 -175.7785 -175.3415 4.6656 -179.8496 -0.4106 -0.5026 178.9363 0.2558 -179.842 -179.7374 0.1648 0.0787 -179.8236 179.9833 0.081 0.3557 -179.5007 -179.6515 0.4921 178.456 -1.5521 -1.0088 178.9831 -179.9465 0.0619 -0.0984 179.91 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 240 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 9982 LenP2D= 31251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.69D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00409 0.00882 0.00978 0.01041 0.01108 0.01261 0.01749 0.01780 0.01892 0.01926 0.01943 0.01954 0.02001 0.02016 0.02022 0.02035 0.02041 0.02050 0.02067 0.02071 0.02078 0.02084 0.02093 0.02097 0.02109 0.02112 0.02117 0.02121 0.02132 0.02151 0.02338 0.02794 0.02822 0.02892 0.04506 0.09899 0.10603 0.14690 0.15791 0.15993 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16018 0.16066 0.16133 0.16439 0.21342 0.21923 0.21979 0.22000 0.22002 0.22012 0.22043 0.22101 0.22623 0.23053 0.23399 0.23489 0.24007 0.25008 0.25010 0.25257 0.26458 0.29353 0.33005 0.33632 0.33680 0.33893 0.33973 0.34262 0.34338 0.34395 0.34465 0.34729 0.34816 0.34890 0.34924 0.34934 0.34971 0.35009 0.35019 0.35071 0.35149 0.35355 0.35446 0.35762 0.36830 0.39313 0.41307 0.41465 0.41630 0.41914 0.44287 0.44961 0.45430 0.45641 0.45929 0.46051 0.46249 0.47809 0.50994 0.56425 0.56588 0.57308 0.75623 RFO step: Lambda=-8.48010262D-08. 1 2 0.00080027 0.00000032 0.00000255 0.00000254 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.65302 2.76827 2.42241 2.68271 2.69834 2.77513 2.66810 2.06761 2.68342 2.65855 2.07055 2.58858 2.07976 2.67282 2.06709 2.07010 2.69815 2.69590 2.77111 2.66005 2.07008 2.66370 2.07328 2.81090 2.07464 2.60558 2.08006 2.67839 2.07068 2.67267 2.07019 2.80180 2.73065 2.07712 2.07017 2.60232 2.07680 2.08005 2.09286 2.09285 2.07828 2.05466 2.07105 2.14567 2.06646 2.10446 2.12007 2.05866 2.00903 2.17008 2.10407 2.10180 2.08190 2.09949 2.23252 2.03422 2.01644 2.07524 2.11627 2.09168 2.10975 2.09240 2.08103 2.05995 2.15170 2.07154 2.10771 2.09383 2.08165 2.11526 2.07700 2.09093 2.11552 2.12247 2.04520 2.22414 2.01563 2.04341 2.10217 2.09028 2.09074 2.09479 2.09271 2.09569 2.12796 2.12598 2.02925 2.14095 2.09815 2.04409 2.08649 2.09744 2.09926 2.12349 2.05791 2.10179 2.18221 2.06584 2.03514 1.94418 1.94400 1.83364 1.91327 1.91363 1.91356 3.14147 0.00025 1.07029 -1.07180 3.14092 -0.00035 3.14154 3.14080 -0.00049 0.00023 3.14156 -3.14095 0.00039 -0.00167 3.14024 3.13948 -0.00179 -3.14102 0.00021 0.00028 3.14152 3.14126 -0.00041 0.00006 3.14158 0.00004 3.14147 -3.14129 0.00014 -3.14103 0.00014 0.00024 3.14142 -0.00019 3.14157 3.14148 0.00005 0.00009 3.14142 -3.14104 0.00029 0.00005 -3.14150 3.14121 -0.00035 -0.00276 3.13850 3.13930 -0.00263 -0.00010 3.14135 -3.14144 0.00001 -0.00019 3.14150 3.14137 -0.00013 -0.00121 3.13981 3.14078 -0.00139 3.14044 -0.00067 -0.00082 3.14126 -0.00003 3.14148 -3.14148 0.00003 0.00018 -3.14134 -3.14151 0.00016 0.00029 3.14136 -3.14072 0.00034 -3.14124 -0.00019 -0.00012 3.14093 3.14059 -0.00047 -0.00046 -3.14152 0.00001 0.00001 -0.00020 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00028 -0.00002 -0.00001 0.00006 0.00001 0.00001 0.00002 0.00002 0.00001 0.00004 -0.00002 0.00000 0.00003 0.00000 0.00001 -0.00005 0.00006 0.00002 0.00000 0.00001 0.00001 0.00007 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00009 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00001 -0.00009 0.00002 -0.00008 0.00006 0.00006 0.00000 -0.00006 0.00003 0.00006 -0.00009 -0.00004 0.00001 0.00004 -0.00006 0.00004 0.00002 0.00005 0.00000 -0.00005 0.00001 0.00003 -0.00004 0.00003 0.00001 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00004 0.00000 0.00001 -0.00001 0.00012 0.00014 -0.00020 0.00007 -0.00005 -0.00002 0.00002 0.00002 -0.00004 -0.00004 -0.00001 0.00005 0.00004 -0.00007 0.00003 0.00001 0.00000 0.00000 -0.00005 0.00002 0.00003 -0.00039 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0.00003 -0.00001 0.00002 -0.00001 0.00011 0.00013 -0.00025 0.00004 -0.00017 0.00013 0.00002 0.00003 -0.00004 -0.00009 0.00004 0.00004 0.00013 0.00000 -0.00013 0.00000 -0.00003 0.00001 -0.00007 0.00001 0.00009 -0.00087 -0.00101 0.00089 0.00101 0.00091 0.00014 0.00005 0.00023 0.00013 -0.00012 0.00013 -0.00020 0.00005 0.00125 0.00137 0.00133 0.00145 -0.00020 -0.00006 -0.00011 0.00003 0.00010 0.00017 -0.00004 0.00002 0.00001 0.00009 -0.00023 -0.00016 0.00014 0.00011 0.00001 -0.00001 0.00007 -0.00001 0.00000 -0.00007 -0.00007 -0.00016 0.00000 -0.00009 0.00009 0.00014 0.00002 0.00008 -0.00008 0.00006 0.00000 0.00014 0.00001 0.00011 0.00009 0.00020 -0.00004 0.00002 -0.00010 -0.00004 -0.00064 -0.00054 -0.00061 -0.00051 0.00015 -0.00021 0.00001 -0.00035 0.00004 0.00002 -0.00006 -0.00009 -0.00003 0.00000 -0.00008 -0.00006 0.00016 0.00018 0.00006 0.00008 0.00001 0.00005 0.00036 0.00040 -0.00002 -0.00006 -0.00004 -0.00008 2.65305 2.76834 2.42203 2.68272 2.69831 2.77513 2.66807 2.06763 2.68345 2.65857 2.07055 2.58863 2.07976 2.67279 2.06711 2.07010 2.69816 2.69589 2.77105 2.66005 2.07009 2.66373 2.07328 2.81103 2.07461 2.60563 2.08007 2.67840 2.07067 2.67266 2.07020 2.80195 2.73055 2.07715 2.07018 2.60235 2.07678 2.08008 2.09288 2.09287 2.07827 2.05455 2.07104 2.14562 2.06653 2.10454 2.12003 2.05862 2.00906 2.17014 2.10398 2.10176 2.08191 2.09952 2.23254 2.03429 2.01635 2.07527 2.11634 2.09157 2.10978 2.09246 2.08094 2.05997 2.15166 2.07155 2.10770 2.09381 2.08168 2.11525 2.07702 2.09092 2.11543 2.12246 2.04529 2.22412 2.01570 2.04336 2.10216 2.09025 2.09077 2.09478 2.09273 2.09568 2.12807 2.12611 2.02901 2.14100 2.09798 2.04421 2.08651 2.09746 2.09921 2.12340 2.05795 2.10183 2.18234 2.06584 2.03501 1.94417 1.94397 1.83365 1.91320 1.91364 1.91365 3.14060 -0.00075 1.07118 -1.07080 -3.14135 -0.00021 3.14159 3.14103 -0.00036 0.00011 -3.14150 -3.14115 0.00043 -0.00043 -3.14158 3.14081 -0.00034 -3.14122 0.00015 0.00018 3.14154 3.14136 -0.00024 0.00002 -3.14158 0.00006 3.14156 -3.14152 -0.00002 -3.14090 0.00026 0.00026 3.14141 -0.00012 3.14157 3.14148 -0.00002 0.00002 3.14127 -3.14104 0.00021 0.00014 -3.14136 3.14122 -0.00027 -0.00283 3.13857 3.13929 -0.00249 -0.00009 3.14146 -3.14134 0.00021 -0.00023 3.14152 3.14127 -0.00017 -0.00185 3.13927 3.14016 -0.00190 3.14059 -0.00088 -0.00080 3.14091 0.00001 3.14150 -3.14154 -0.00005 0.00015 -3.14134 -3.14159 0.00010 0.00045 3.14154 -3.14067 0.00042 -3.14123 -0.00014 0.00025 3.14134 3.14057 -0.00053 -0.00050 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000016 0.003694 0.000800 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.158509e-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 1 1 2 3 3 3 4 4 5 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 22 22 22 5 22 17 4 6 7 5 23 8 9 24 13 25 9 26 27 11 12 14 15 28 16 29 17 30 18 31 19 32 19 33 20 21 34 35 21 37 36 38 39 40 1.4039 1.4649 1.2819 1.4196 1.4279 1.4685 1.4119 1.0941 1.42 1.4068 1.0957 1.3698 1.1006 1.4144 1.0939 1.0955 1.4278 1.4266 1.4664 1.4076 1.0954 1.4096 1.0971 1.4875 1.0979 1.3788 1.1007 1.4173 1.0958 1.4143 1.0955 1.4826 1.445 1.0992 1.0955 1.3771 1.099 1.1007 1.1075 1.1075 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 4 6 3 3 5 1 1 4 3 3 9 3 3 13 5 5 9 6 6 8 11 11 12 10 10 15 10 10 16 7 7 17 10 10 18 11 11 19 12 12 19 2 2 13 14 14 21 15 15 16 17 17 21 18 18 20 1 1 1 38 38 39 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 6 7 7 5 23 23 4 8 8 9 24 24 13 25 25 9 26 26 8 27 27 12 14 14 15 28 28 16 29 29 17 30 30 18 31 31 19 32 32 19 33 33 13 20 20 21 34 34 16 35 35 21 37 37 20 36 36 38 39 40 39 40 40 117.7235 118.6627 122.938 118.3994 120.5765 121.4711 117.9524 115.1092 124.3366 120.5542 120.4242 119.2839 120.2919 127.9142 116.5521 115.5337 118.9023 121.2535 119.8442 120.88 119.8858 119.2341 118.0262 123.2835 118.6903 120.7631 119.9674 119.2696 121.1955 119.0032 119.8014 121.2104 121.6083 117.1813 127.4341 115.4873 117.0786 120.4455 119.764 119.7905 120.0225 119.9034 120.0741 121.9229 121.8094 116.2676 122.6675 120.2149 117.1177 119.5473 120.1742 120.2785 121.6667 117.9096 120.4236 125.0313 118.3639 116.6049 111.393 111.3831 105.0598 109.6224 109.6429 109.6388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 5 5 5 6 6 7 7 4 4 7 7 4 4 6 6 3 3 23 23 1 1 4 4 3 3 24 24 3 3 25 25 5 5 26 26 12 12 14 14 11 11 14 14 11 11 12 12 10 10 28 28 10 10 29 29 7 7 30 30 10 10 31 31 11 11 32 32 12 12 33 33 2 2 13 13 14 14 34 34 17 17 37 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 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 17 17 17 17 18 18 18 18 20 20 20 5 5 22 22 22 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 4 8 38 39 40 5 23 5 23 9 24 9 24 13 25 13 25 1 8 1 8 9 26 9 26 8 27 8 27 17 30 17 30 6 27 6 27 15 28 15 28 16 29 16 29 18 31 18 31 19 32 19 32 19 33 19 33 2 20 2 20 21 34 21 34 16 35 16 35 15 35 15 35 21 37 21 37 20 36 20 36 18 36 18 179.9929 0.0145 61.3233 -61.4099 -180.0383 -0.0203 179.9969 179.9547 -0.0282 0.0131 -180.0018 -179.963 0.0221 -0.0958 -180.0776 179.8792 -0.1026 -179.9671 0.0122 0.0163 179.9956 179.9807 -0.0234 0.0035 -180.0007 0.0023 179.9927 -179.9826 0.0078 -179.968 0.0083 0.0139 179.9902 -0.0107 179.9988 179.9934 0.0029 0.0052 179.9903 -179.9684 0.0167 0.0031 -179.9948 179.9779 -0.02 -0.158 179.8228 179.8686 -0.1506 -0.0058 179.9858 -179.991 0.0006 -0.0107 179.9945 179.9872 -0.0076 -0.0694 179.8976 179.9533 -0.0797 179.9338 -0.0383 -0.0468 179.9811 -0.0019 179.9935 -179.9935 0.002 0.0101 -179.9854 -179.9952 0.0094 0.0169 179.9865 -179.9502 0.0195 -179.9796 -0.0107 -0.0067 179.9623 179.9427 -0.0268 -0.0262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21279999999985 AuxInfo=1/0/N:22,19,15,16,18,21,9,11,12,14,6,20,8,7,13,4,10,3,17,5,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:40OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s5;s6s8;;s10;s10;s7;s10;s11;s12;s2s13;s14;s15s16;s17;s18s20;s1;s4;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s18;s19;s21;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.420751 0.000000 3.607960 4.298927 0.000000 2.316470 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13229 0.85938 0.94394 0.89158 1.11367 1.06905 1.26764 0.28678 0.25362 0.44619 1.13243 0.85926 0.97145 0.83839 1.33872 1.08230 0.98834 0.45833 0.20035 0.34375 1.17435 0.81390 0.75895 0.40140 0.90836 0.89800 0.80847 -0.11518 -0.15798 0.08071 1.17430 0.81395 0.74783 0.56413 0.90802 0.89868 0.83864 0.19559 0.16469 0.22788 1.17444 0.81394 0.77902 0.29139 0.95370 0.77557 0.81916 -0.08745 0.00819 0.13192 1.17433 0.81405 0.74848 0.54812 0.89966 0.91412 0.82467 0.07961 0.21788 0.21178 1.17442 0.81389 0.75970 0.56009 0.93140 0.94552 0.72349 0.02168 0.13866 0.20482 1.17427 0.81411 0.74606 0.52414 0.92137 0.90329 0.83501 0.16798 0.09238 0.21154 1.17439 0.81408 0.75478 0.52127 0.92161 0.89316 0.80387 0.07010 0.04901 0.20645 1.17435 0.81391 0.75878 0.40311 0.90275 0.84516 0.86721 -0.09627 -0.00098 -0.08384 1.17436 0.81400 0.75359 0.53954 0.91666 0.83544 0.87401 0.17483 0.15181 0.17353 1.17436 0.81402 0.75319 0.54163 0.89711 0.85728 0.87203 0.07429 0.21934 0.20039 1.17438 0.81392 0.75765 0.51464 0.92283 0.92226 0.78426 0.02352 0.13459 0.25611 1.17440 0.81392 0.75827 0.54109 0.93448 0.92378 0.75367 0.03045 0.13434 0.25133 1.17439 0.81411 0.75583 0.51080 0.89931 0.84864 0.87286 -0.00113 0.20029 0.16032 1.17439 0.81412 0.75597 0.51278 0.91139 0.84049 0.86918 0.11890 0.09879 0.13421 1.17452 0.81385 0.79088 0.31027 0.94619 0.86747 0.70607 0.06271 0.02381 0.15746 1.17439 0.81400 0.75944 0.49477 0.92869 0.92439 0.76752 0.00997 0.10634 0.22659 1.17439 0.81414 0.75652 0.51801 0.91702 0.84506 0.85723 0.14000 0.15303 0.06437 1.17437 0.81393 0.75638 0.52908 0.93073 0.92179 0.77770 0.03136 0.14144 0.26804 1.17445 0.81393 0.76456 0.52174 0.93817 0.94107 0.71639 0.00144 0.09040 0.19515 1.17432 0.81428 0.75155 0.68066 0.76726 0.90983 0.97558 0.08778 0.18525 0.19351 0.51365 0.20819 0.51866 0.23207 0.50829 0.22366 0.51935 0.23035 0.51858 0.25395 0.51914 0.22930 0.51911 0.23558 0.51795 0.24576 0.51551 0.24680 0.51906 0.24899 0.51910 0.24844 0.51722 0.23675 0.51905 0.24582 0.50923 0.22677 0.51901 0.25667 0.51689 0.25917 0.51709 0.25996 0.51404 0.24125 -0.8974 -3.4466 0.8321 3.6574 -75.7440 -127.3208 -130.2162 6.7958 -5.2952 -1.8639 35.3497 -16.2271 -19.1225 6.7958 -5.2952 -1.8639 -143.4803 -22.0219 -1.9482 -24.4864 -107.0825 -11.4132 19.8639 1.5474 9.2199 -44.2247 -17463.6491 -1583.4454 -449.9666 327.1556 -481.4967 86.7997 -19.9507 -48.0167 -52.2160 -3411.7281 -3678.5500 -322.1466 -79.6553 21.2810 -30.9810 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 0 272.21279999999985 AuxInfo=1/0/N:22,19,15,16,18,21,9,11,12,14,6,20,8,7,13,4,10,3,17,5,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:40OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s5;s6s8;;s10;s10;s7;s10;s11;s12;s2s13;s14;s15s16;s17;s18s20;s1;s4;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s18;s19;s21;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.631988 0.000000 3.697188 4.341101 0.000000 2.376278 5.305935 1.419630 0.000000 1.403918 6.662088 2.459269 1.411897 0.000000 4.223739 5.112311 1.427900 2.449253 2.822988 0.000000 4.913077 2.876326 1.468535 2.537530 3.822961 2.488000 0.000000 2.497271 7.188461 2.855912 2.459323 1.420005 2.454030 4.323615 0.000000 3.759236 6.504656 2.460214 2.821439 2.440977 1.406845 3.785937 1.414396 0.000000 12.150479 6.640314 10.125891 10.414147 11.783555 11.306062 8.818450 12.807206 12.571646 0.000000 12.072110 7.412080 10.457200 10.554804 11.869174 11.729397 9.258141 12.999074 12.917200 1.427799 0.000000 13.487870 7.536964 11.290562 11.673866 13.060328 12.405334 9.930563 14.030196 13.711267 1.426611 2.447043 0.000000 5.301865 2.423279 2.550528 3.084146 4.493163 3.794317 1.369816 5.301089 5.001432 7.575368 7.937831 8.749541 0.000000 11.063728 5.182914 8.803702 9.196234 10.588673 9.935459 7.454394 11.542663 11.229959 1.466407 2.546952 2.488815 6.261014 0.000000 13.303828 8.811554 11.830469 11.877796 13.168673 13.117337 10.652128 14.330601 14.288873 2.464965 1.407636 2.818558 9.323443 3.827368 0.000000 14.602845 8.920109 12.575775 12.884926 14.253983 13.727710 11.244286 15.274469 15.013054 2.470880 2.828126 1.409571 10.026452 3.793980 2.446675 0.000000 6.779466 1.281883 3.894652 4.568313 5.974435 4.962892 2.490100 6.719702 6.275713 6.360576 6.906003 7.443263 1.487465 4.973487 8.312332 8.766950 0.000000 9.699855 4.327013 7.575929 7.881990 9.262997 8.772432 6.284813 10.261131 10.024659 2.551371 3.089645 3.800220 5.025625 1.378813 4.494492 5.013697 3.858536 0.000000 14.523963 9.493357 12.828286 12.984118 14.309970 14.061730 11.576681 15.419803 15.286858 2.856138 2.451981 2.445835 10.288510 4.321681 1.417342 1.414316 9.155987 5.299380 0.000000 7.428156 2.417655 5.072998 5.451441 6.853018 6.278371 3.794431 7.785914 7.520957 5.052900 5.474220 6.244312 2.522471 3.757002 6.875095 7.506045 1.482650 2.503769 7.783373 0.000000 8.805207 2.882451 6.336198 6.806644 8.213203 7.457963 4.976570 9.103956 8.754211 3.869311 4.533347 4.957386 3.805460 2.477894 5.936411 6.269931 2.497669 1.444995 6.688412 1.377087 0.000000 1.464907 9.023085 4.913027 3.720004 2.455693 5.131778 6.237744 2.889030 4.302150 13.597996 13.485676 14.942554 6.732978 12.524671 14.695288 16.044797 8.216738 11.158674 15.935888 8.892639 10.269718 0.000000 2.538861 5.232039 2.198703 1.094134 2.153787 3.455237 2.805340 3.434787 3.915020 9.701613 9.732427 11.010641 2.830969 8.563266 11.021312 12.167299 4.279984 7.211868 12.178172 4.893817 6.270745 4.001177 0.000000 5.319043 4.829273 2.184026 3.441028 3.918673 1.095688 2.683433 3.446324 2.175957 11.304086 11.854572 12.314526 4.052505 9.886946 13.257677 13.673203 4.960244 8.818689 14.114484 6.383567 7.435205 6.206086 4.365127 0.000000 5.853473 2.483520 2.193799 3.492936 4.652962 2.653561 1.100560 4.891270 4.058332 8.936913 9.534261 9.937042 2.094582 7.512935 10.941097 11.296713 2.629835 6.473226 11.758627 4.094915 5.071542 7.105515 3.887087 2.377502 0.000000 2.788437 8.279852 3.949715 3.456179 2.196523 3.440339 5.417178 1.093859 2.176442 13.856328 14.009650 15.093960 6.381127 12.608382 15.326482 16.325860 7.808883 11.315184 16.440265 8.851707 10.179303 2.585743 4.340782 4.343074 5.961244 0.000000 4.658961 7.219586 3.452060 3.916888 3.432610 2.171412 4.658430 2.171156 1.095451 13.476866 13.881774 14.574330 5.944495 12.106376 15.263993 15.898941 7.133267 10.941125 16.226298 8.443880 9.629090 4.959357 5.010402 2.505352 4.736511 2.493754 0.000000 11.138993 7.065048 9.746458 9.734418 11.012252 11.066160 8.629631 12.191149 12.197460 2.191146 1.095439 3.445906 7.277785 2.793470 2.165464 3.923481 6.393726 2.809625 3.438688 4.918434 4.208832 12.533637 8.862409 11.276443 9.013233 13.176943 13.193446 0.000000 13.715702 7.278824 11.264939 11.776684 13.181232 12.292215 9.854848 14.064409 13.637504 2.180988 3.441225 1.097135 8.763652 2.682536 3.915693 2.174348 7.372825 4.060924 3.438950 6.329137 4.971288 15.179237 11.199302 12.105354 9.740033 15.144319 14.445689 4.354798 0.000000 4.764041 3.372614 2.856362 2.849895 4.223090 4.255871 2.158252 5.273193 5.268034 7.565452 7.728863 8.837719 1.097855 6.370443 9.072085 10.036331 2.215804 5.039914 10.146636 2.668583 4.045000 6.227419 2.226555 4.742681 3.093844 6.301182 6.298710 6.951154 8.986426 0.000000 11.472522 4.949040 8.912717 9.464891 10.874272 9.934848 7.497657 11.722682 11.279591 2.179694 3.493112 2.637578 6.426055 1.100719 4.644649 4.045798 5.018620 2.120011 4.872491 4.046376 2.670309 12.937326 8.939974 9.765068 7.394045 12.806128 12.090193 3.872359 2.358057 6.714919 0.000000 13.392919 9.488777 12.210955 12.134406 13.372134 13.543416 11.114648 14.593628 14.654518 3.454952 2.171064 3.914312 9.759719 4.714431 1.095754 3.439414 8.871903 5.170122 2.180080 7.401094 6.608986 14.744438 11.218510 13.763616 11.495688 15.554650 15.661592 2.487184 5.011447 9.392965 5.616507 0.000000 15.609253 9.662233 13.464642 13.835797 15.216986 14.573612 12.101838 16.200877 15.883920 3.459761 3.923622 2.174094 10.923344 4.662347 3.441578 1.095500 9.613241 5.954419 2.180198 8.415686 7.130798 17.057631 13.151324 14.462680 12.086274 17.262315 16.741280 5.018981 2.500992 10.994046 4.717675 4.347379 0.000000 9.358744 4.943226 7.638878 7.744813 9.076777 8.928392 6.472978 10.182224 10.098061 2.831455 2.823431 4.233343 5.134122 2.152826 4.192440 5.250210 4.217049 1.099164 5.239348 2.740564 2.178099 10.796432 6.956374 9.106392 6.835394 11.200980 11.071894 2.177879 4.727173 4.909494 3.105495 4.661926 6.280023 0.000000 15.476093 10.587981 13.880277 13.998118 15.308483 15.127852 12.645472 16.442250 16.340181 3.951623 3.443431 3.439899 11.346988 5.417113 2.183988 2.182379 10.236578 6.378136 1.095488 8.851048 7.776522 16.873334 13.167571 15.196465 12.844541 17.452664 17.289277 4.339712 4.345245 11.171126 5.946501 2.512375 2.515643 6.262608 0.000000 9.356267 2.517792 6.538975 7.213784 8.624174 7.508066 5.098572 9.377737 8.866220 4.185272 5.118059 5.019914 4.131546 2.718939 6.480637 6.407229 2.662906 2.193353 7.039258 2.113190 1.100713 10.810469 6.822747 7.323804 4.952525 10.468503 9.656456 4.989634 4.790633 4.621522 2.441596 7.267800 7.146397 3.144210 8.134402 0.000000 6.928647 3.374802 5.114592 5.198898 6.548054 6.444156 4.048726 7.630154 7.567405 5.244374 5.374686 6.560649 2.680021 4.144561 6.728238 7.711773 2.220684 2.773090 7.789714 1.098996 2.153349 8.386204 4.457628 6.727829 4.602109 8.654209 8.562244 4.631913 6.816357 2.356971 4.673634 7.101208 8.694322 2.553105 8.815586 3.101629 0.000000 2.134493 9.330475 5.148081 4.092662 2.781781 5.187486 6.516853 2.876774 4.229858 14.107129 14.036672 15.434173 7.116644 13.003340 15.261832 16.558345 8.594191 11.648996 16.484098 9.344264 10.714291 1.107494 4.503059 6.217246 7.312699 2.381237 4.754784 13.102066 15.638067 6.693185 13.377126 15.335041 17.558853 11.327893 17.432430 11.206802 8.892705 0.000000 2.134369 9.329912 5.148237 4.092822 2.782241 5.187947 6.516609 2.877655 4.230635 14.102864 14.031166 15.430364 7.115589 12.999874 15.255770 16.553894 8.592973 11.645624 16.478585 9.341996 10.711800 1.107491 4.502959 6.217643 7.312861 2.382517 4.755686 13.096027 15.635132 6.691547 13.374268 15.328131 17.554743 11.323915 17.426525 11.204850 8.889824 1.810213 0.000000 2.047600 9.648098 5.730114 4.423494 3.330168 6.109074 6.959261 3.961110 5.367450 13.769910 13.543568 15.146620 7.282164 12.782023 14.693376 16.184925 8.741360 11.404721 15.979961 9.261972 10.630747 1.099779 4.461557 7.197188 7.898119 3.679696 6.055407 12.549216 15.458376 6.638878 13.277085 14.660606 17.222927 10.942921 16.877347 11.260217 8.642409 1.804143 1.804095 0.000000 0.8042707 0.0587740 0.0547911 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= 237 237 237 237 237 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 9814 LenP2D= 30866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.29D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 237 237 237 237 237 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -921.743139075652 -921.859692423389 -0.116553347737 -921.961068010090 -0.101375586701 -919.439871333924 2.521196676166 -921.827701209547 -2.387829875623 -922.062934042646 -0.235232833099 -922.074941452533 -0.012007409887 -922.079766715595 -0.004825263061 -922.080165960373 -0.000399244778 -922.080194163155 -0.000028202782 -922.080232389363 -0.000038226208 -922.080230920829 0.000001468534 -922.080233086854 -0.000002166024 -922.080233190247 -0.000000103393 -922.080233226340 -0.000000036094 -922.080233232532 -0.000000006191 -922.080233232977 -0.000000000446 -922.080233233005 -0.000000000027 -922.080233233005 0.000000000000 -922.080233233 19 9.184844580578e+02 -4.989128149584e+03 1.727263344706e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.53057245e-01 -1.35600013e+00 3.27359194e-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 8 8 6 6 6 6 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 1 1 0.002469957 -0.009292039 -0.005723201 0.005438212 0.079573862 -0.017389326 0.013025125 0.008175260 -0.002007608 -0.004720555 -0.000815989 0.004257904 0.013231658 -0.002761735 -0.004937132 -0.002822273 0.007675772 0.000711237 -0.025873304 0.008381430 -0.001072174 -0.004643604 -0.002430430 0.000536002 -0.006676900 0.007001087 0.006352647 -0.010643208 0.009447381 -0.001888428 -0.003618768 -0.006306065 0.004656325 0.003519408 0.005293139 -0.002602400 0.022955215 -0.006506431 -0.001296946 0.028131058 0.003833687 -0.002553107 -0.001061234 -0.007412643 0.007774353 0.007511657 0.002348384 -0.007702824 -0.004553550 -0.068125831 0.014430891 -0.033750166 0.003372050 0.003673245 0.009745608 -0.005528281 0.000102330 -0.026058739 -0.002808056 0.001842549 0.034104734 0.000306472 -0.000683104 0.008982346 -0.007589531 -0.006946127 0.001564828 -0.002076339 -0.002578502 0.001532686 0.004716090 0.001583153 0.005832577 0.000414320 0.003019096 -0.006255623 -0.002939634 0.000420062 -0.002372372 0.001713712 0.001898871 -0.003345489 0.000369541 0.003231218 -0.001288553 0.003610555 -0.003316883 -0.002908266 -0.005235248 0.001569431 -0.004357623 0.002955499 -0.003406893 0.000754277 -0.002925305 0.003546961 0.003390397 0.000638598 -0.003019884 0.001976995 -0.003795614 0.000012875 0.004371659 -0.002389019 0.000512273 -0.003576841 -0.000109686 -0.000174150 0.001973390 -0.006810263 0.001506959 -0.008783987 0.002064908 -0.002065156 -0.005762016 -0.002447309 0.006941154 -0.007438715 -0.003586300 0.000784309 0.079573862 0.012602743 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -922.102952089275 -922.102984070882 -0.000031981607 -922.102983076405 0.000000994477 -922.102984260448 -0.000001184043 -922.102984263251 -0.000000002803 -922.102984278083 -0.000000014832 -922.102984279953 -0.000000001870 -922.102984279980 -0.000000000028 -922.102984280008 -0.000000000028 -922.102984280 9 9.173610387220e+02 -4.947945226731e+03 1.707289732309e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 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 V V V V V V V V V V V V V V V V V V V V -18.797571 -18.727746 -9.972099 -9.968950 -9.956144 -9.928509 -9.925215 -9.922612 -9.918013 -9.917709 -9.917364 -9.916921 -9.916520 -9.916321 -9.915984 -9.915970 -9.915476 -9.915449 -9.908901 -9.907624 -9.905641 -9.904030 -0.973309 -0.918161 -0.789971 -0.786513 -0.746953 -0.726865 -0.709274 -0.693669 -0.685273 -0.677875 -0.659281 -0.637108 -0.606045 -0.577257 -0.558899 -0.550240 -0.536855 -0.515295 -0.500560 -0.482489 -0.473505 -0.460240 -0.442111 -0.440314 -0.427370 -0.427021 -0.417882 -0.411553 -0.406380 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0.445473 0.448682 0.451684 0.471569 0.477881 0.483793 0.486482 0.499443 0.506253 0.511246 0.513696 0.520433 0.536229 0.549951 0.564456 0.584321 0.594300 0.601390 0.611764 0.618444 0.629872 0.650968 0.656628 0.660678 0.668580 0.700390 0.701550 0.725382 0.735315 0.770914 0.777612 0.780687 0.783033 0.806661 0.820455 0.850772 0.879257 0.891038 0.900352 0.909587 0.913688 0.923810 0.934473 0.947607 0.955782 0.966512 0.979975 1.001608 1.013567 1.022046 1.029636 1.039033 1.040530 1.059758 1.074748 1.083134 1.101913 1.110552 1.131480 1.170069 1.183815 1.197149 1.215600 1.243489 1.278695 1.283912 1.311733 1.332587 1.342936 1.389799 1.427075 1.457170 1.478730 1.481031 1.676581 1.777024 22.256584 22.354768 22.441402 22.472279 22.499592 22.507937 22.523418 22.542204 22.543839 22.582237 22.616594 22.637382 22.668604 22.680620 22.708611 22.741208 22.753441 22.763325 22.773658 22.788334 41.552396 41.565824 29.116531 29.117789 15.956392 15.956466 15.958347 15.954995 15.954909 15.954234 15.954921 15.954016 15.955917 15.955167 15.955126 15.954821 15.954626 15.955769 15.955509 15.953753 15.953058 15.954585 15.953787 15.953304 2.537447 2.587456 1.490187 1.534116 1.557679 1.617634 1.604641 1.651756 1.605177 1.669948 1.645614 1.642360 1.593503 1.522698 1.426503 1.515890 1.597868 1.464529 1.268166 1.191396 1.222127 1.347057 1.282066 1.400801 1.348796 1.376704 1.159765 1.408293 1.298999 1.323082 1.300382 1.261477 1.375322 1.498787 1.556310 1.055029 1.361379 0.967218 1.193029 1.472603 1.580934 1.341520 1.493338 1.677633 1.368175 1.127468 1.370297 2.062000 1.226019 1.243131 1.134153 1.469901 1.658890 1.326499 2.332745 1.519645 1.395064 1.366722 1.482302 1.587993 1.619106 1.486787 1.915489 1.712760 1.173843 1.203303 1.240211 1.158895 1.630178 1.164848 1.716826 1.261432 1.154340 1.277224 1.198378 1.186516 1.237016 1.266297 1.443398 1.315899 1.191210 1.459088 1.651440 1.511324 1.597956 1.753206 1.505872 1.192085 1.243504 1.068713 1.109313 1.218014 1.406212 1.287252 1.745654 1.400073 1.304236 1.389556 1.131689 1.414064 1.290339 1.451562 1.347976 1.390362 1.327184 2.052940 1.581574 1.456711 1.326799 1.343163 1.426048 1.554205 1.426717 1.609761 1.797731 1.404971 1.859343 2.104513 1.442775 1.454214 1.949941 1.429557 1.646995 1.870157 1.645619 2.151140 1.529475 1.907816 1.472366 2.016958 2.119168 1.940692 2.265082 2.151119 1.548495 2.045783 2.074984 1.495645 2.058187 2.072372 1.515862 1.489019 2.012036 2.172677 1.516019 1.563909 2.397864 2.193308 2.383420 2.292918 2.223514 2.686580 2.658300 2.514268 3.170229 2.799230 1.928934 2.143695 2.451660 2.354643 2.171818 2.498818 2.495975 2.568874 2.591107 2.455488 2.716738 2.751085 2.200310 2.535083 2.542659 2.993394 2.966817 2.834579 2.831698 2.741170 2.906447 2.827936 2.924576 2.870792 2.688861 2.935407 2.857604 2.966171 2.766028 2.935420 2.947890 2.497260 2.952977 2.672336 2.954733 2.969430 2.864476 2.700720 2.591954 2.598411 2.726399 2.795627 2.755027 2.743838 2.715918 2.699892 2.724389 2.849314 2.776145 2.756469 2.809616 2.898304 2.874713 2.883686 5.172364 5.388644 57.411336 57.408311 57.408541 57.408454 57.404992 57.392571 57.408395 57.406022 57.405432 57.401843 57.400410 57.395066 57.392733 57.394288 57.400300 57.394669 57.390120 57.393053 57.381634 57.386550 105.841704 105.844859 9.173610387220D+02 PT3034.100S Tue Dec 5 03:45:28 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 O O C C C C 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 H H -0.264137 -0.213316 0.429025 -0.533715 0.340122 -0.432697 -0.273661 -0.390159 -0.208720 0.415829 -0.407769 -0.403647 -0.304143 -0.315741 -0.235424 -0.230202 0.146775 -0.206110 -0.239761 -0.344820 -0.157284 -0.540029 0.278162 0.249271 0.268057 0.250301 0.227467 0.251559 0.245305 0.236282 0.237690 0.231951 0.232457 0.246035 0.235120 0.264002 0.224320 0.223946 0.222949 0.244712 0.00000 -9.92851 -9.92522 -9.92261 -9.91801 -9.91771 -9.91736 -9.91692 -9.91652 -9.91632 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0.53480 -0.12975 0.13556 0.12609 -0.04747 0.14000 0.02514 -0.34221 -0.02924 -0.01389 -0.00056 -0.00461 -0.05053 -0.10695 0.01137 -0.03329 0.00889 0.00696 0.02640 0.02320 0.02261 -0.01247 -0.03005 0.00720 0.02053 0.03355 -0.00830 -0.02959 -0.00952 -0.00102 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85936 0.94530 0.90194 1.08272 1.03341 1.31283 0.27164 0.25182 0.48135 1.13254 0.85918 0.97381 0.86884 1.33241 1.04275 0.98769 0.47554 0.22313 0.37009 1.17438 0.81393 0.75867 0.41529 0.91592 0.91641 0.76674 -0.13726 -0.35367 0.21570 1.17431 0.81396 0.74565 0.58672 0.91717 0.93157 0.78509 0.16209 0.15176 0.24041 1.17447 0.81392 0.77533 0.32442 0.96031 0.76312 0.80413 -0.12255 -0.02674 0.20371 1.17437 0.81405 0.75100 0.56061 0.91444 0.93404 0.76551 0.07943 0.17434 0.25274 1.17444 0.81387 0.76005 0.56933 0.92211 0.96405 0.70285 -0.00918 0.17208 0.21226 1.17433 0.81411 0.74804 0.54002 0.92631 0.91157 0.79277 0.14986 0.03307 0.28096 1.17441 0.81409 0.75327 0.54233 0.93608 0.91918 0.75106 0.05776 0.03668 0.24111 1.17438 0.81394 0.75850 0.41682 0.91462 0.91598 0.76791 -0.14401 -0.31109 0.21021 1.17438 0.81402 0.75214 0.55987 0.93686 0.91748 0.75526 0.14143 0.09294 0.24017 1.17440 0.81403 0.75415 0.55491 0.91808 0.93630 0.74993 0.05459 0.18600 0.24910 1.17439 0.81392 0.75185 0.55371 0.91646 0.92759 0.76749 0.02518 0.10903 0.26754 1.17443 0.81392 0.75903 0.55461 0.92539 0.93462 0.73128 0.00836 0.16025 0.24874 1.17442 0.81411 0.75499 0.52973 0.91275 0.94104 0.75022 -0.03856 0.15237 0.24521 1.17441 0.81413 0.75463 0.53334 0.93415 0.92079 0.75094 0.10347 0.00835 0.24280 1.17459 0.81387 0.78729 0.33998 0.93470 0.85497 0.69477 0.05761 0.00713 0.18143 1.17439 0.81400 0.75532 0.51990 0.92423 0.92976 0.75694 0.01670 0.08104 0.23798 1.17443 0.81415 0.75719 0.53291 0.93468 0.91593 0.74608 0.11583 0.00466 0.24251 1.17441 0.81396 0.75522 0.54366 0.91975 0.92025 0.76430 0.03176 0.13218 0.27905 1.17446 0.81394 0.76414 0.52589 0.93038 0.95333 0.70263 0.00104 0.08940 0.20431 1.17435 0.81432 0.74835 0.68739 0.73595 0.93432 0.96453 0.07922 0.21148 0.18711 0.51260 0.23647 0.51493 0.24488 0.50900 0.22251 0.51524 0.23978 0.51583 0.25741 0.51758 0.25627 0.51563 0.25189 0.51611 0.27212 0.51489 0.25684 0.51577 0.25583 0.51575 0.25381 0.51649 0.26093 0.51541 0.25212 0.50840 0.22666 0.51457 0.27092 0.51165 0.26658 0.51165 0.26655 0.51286 0.24060 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 O O C C C C 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 H H -0.272712 -0.265982 0.513885 -0.508735 0.329877 -0.420521 -0.281857 -0.371042 -0.225958 0.482736 -0.384543 -0.391473 -0.307158 -0.310636 -0.236275 -0.237016 0.153662 -0.210257 -0.238369 -0.334533 -0.159537 -0.537012 0.250927 0.240186 0.268492 0.244979 0.226760 0.226157 0.232477 0.211770 0.228271 0.228403 0.230435 0.222575 0.232472 0.264931 0.214506 0.221771 0.221804 0.246538 0.00000 -4.02554784e-01 -1.41852008e+00 3.02671113e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0232 -3.6055 0.0769 3.7487 -61.5483 -122.4371 -138.7760 6.2773 -0.2046 -0.3453 46.0388 -14.8499 -31.1889 6.2773 -0.2046 -0.3453 -150.9256 -23.3504 -5.1075 -2.5762 -70.8591 1.2299 -10.7330 4.8097 -0.6670 -0.3737 -17080.6810 -1669.1747 -159.2319 561.6649 -12.3903 -27.7758 12.0794 4.1586 15.9989 -3359.8448 -4244.9183 -336.9778 -18.2403 2.1566 12.6472 0 -922.1029843 5.574E-9 3.383E-5 34.2287209,-11.0405727,-23.1881482,4.6670153,-0.1520814,-0.2567455 C01 [X(C20H18O2)] -0.4025548 -1.4185201 0.0302671 @ 0.000022315 -0.000014236 -0.000033640 -0.000016244 -0.000196932 -0.000006638 0.000004107 0.000021850 0.000011938 -0.000025321 0.000004207 0.000012421 0.000010157 -0.000002552 0.000022006 0.000009036 -0.000002337 -0.000001214 -0.000031469 0.000002539 -0.000020057 0.000004510 0.000011024 -0.000015179 -0.000001020 -0.000007715 0.000005229 -0.000011797 0.000013866 -0.000012540 0.000000903 -0.000012959 -0.000002005 -0.000009494 0.000000310 0.000001816 0.000017713 -0.000049695 -0.000009030 0.000046618 -0.000011554 0.000007835 0.000001036 -0.000001248 0.000005650 0.000010395 -0.000002843 -0.000007050 0.000017177 0.000268939 0.000020168 -0.000065732 0.000026717 0.000018725 -0.000004070 -0.000000197 0.000001648 -0.000011576 -0.000039783 0.000001191 0.000052166 -0.000030401 -0.000003235 -0.000012024 -0.000010518 0.000019186 0.000004471 -0.000001135 -0.000000982 0.000000966 0.000000398 -0.000003316 0.000011007 0.000002029 0.000015573 -0.000007256 0.000007854 0.000001910 -0.000005157 -0.000004251 -0.000000423 -0.000002700 0.000001623 0.000005576 0.000001418 -0.000000627 0.000003979 -0.000006593 0.000006446 -0.000002317 -0.000007831 0.000004478 -0.000003190 -0.000002454 -0.000001607 -0.000005122 0.000000542 -0.000003119 0.000003013 0.000016834 -0.000009061 -0.000013325 0.000002165 0.000000283 -0.000001470 -0.000009297 0.000008774 -0.000003985 0.000001938 0.000003516 -0.000003362 -0.000003470 0.000002238 -0.000004012 -0.000003395 0.000011813 -0.000003966 0.000001424 0.000003864 -0.000001807 272.21279999999985 AuxInfo=1/0/N:22,19,15,16,18,21,9,11,12,14,6,20,8,7,13,4,10,3,17,5,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:40OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s5;s6s8;;s10;s10;s7;s10;s11;s12;s2s13;s14;s15s16;s17;s18s20;s1;s4;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s18;s19;s21;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000221036 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:22,19,15,16,18,21,9,11,12,14,6,20,8,7,13,4,10,3,17,5,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:40OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s5;s6s8;;s10;s10;s7;s10;s11;s12;s2s13;s14;s15s16;s17;s18s20;s1;s4;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s18;s19;s21;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23796.inp" -scrdir="/scratch/" chk=000221036-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 000221036 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 16 16 12 12 12 12 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 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 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 0 0 0 0 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 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 (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| 0.000267 0.000035 0.023442 0.007944 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.498993e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1401.1914873974 256 600 256 77 77 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 40 40 40 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 0 272.21279999999985 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3.872359 2.358056 6.714919 0.000000 13.392918 9.488777 12.210954 12.134406 13.372133 13.543416 11.114649 14.593628 14.654518 3.454952 2.171065 3.914312 9.759719 4.714431 1.095755 3.439414 8.871904 5.170123 2.180080 7.401094 6.608987 14.744438 11.218510 13.763616 11.495688 15.554650 15.661592 2.487185 5.011447 9.392965 5.616507 0.000000 15.609253 9.662233 13.464641 13.835797 15.216985 14.573611 12.101838 16.200877 15.883919 3.459761 3.923622 2.174094 10.923344 4.662347 3.441578 1.095499 9.613241 5.954418 2.180198 8.415685 7.130798 17.057631 13.151324 14.462680 12.086274 17.262314 16.741280 5.018981 2.500992 10.994046 4.717674 4.347379 0.000000 9.358743 4.943225 7.638877 7.744813 9.076776 8.928392 6.472978 10.182224 10.098060 2.831456 2.823431 4.233343 5.134122 2.152826 4.192440 5.250210 4.217049 1.099163 5.239348 2.740563 2.178099 10.796432 6.956373 9.106391 6.835394 11.200979 11.071893 2.177879 4.727173 4.909493 3.105495 4.661927 6.280023 0.000000 15.476093 10.587981 13.880276 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17.222926 10.942920 16.877347 11.260217 8.642409 1.804143 1.804095 0.000000 C20H18O2 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 0 272.21279999999985 AuxInfo=1/0/N:22,19,15,16,18,21,9,11,12,14,6,20,8,7,13,4,10,3,17,5,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:40OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s5;s6s8;;s10;s10;s7;s10;s11;s12;s2s13;s14;s15s16;s17;s18s20;s1;s4;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s18;s19;s21;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8042708 0.0587740 0.0547911 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= 14196 NPrTT= 72906 LenC2= 9814 LenP2D= 30866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.29D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 237 237 237 237 237 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -921.788646835160 -921.813524294460 -0.024877459301 -921.468688331089 0.344835963371 -921.996806147078 -0.528117815989 -921.959899872341 0.036906274738 -922.085938680510 -0.126038808170 -922.096774598452 -0.010835917942 -922.102478738250 -0.005704139797 -922.102844687631 -0.000365949381 -922.102889320611 -0.000044632980 -922.102907423084 -0.000018102472 -922.102989731231 -0.000082308147 -922.102988481778 0.000001249453 -922.102990037009 -0.000001555231 -922.102990021974 0.000000015035 -922.102990068482 -0.000000046508 -922.102990073167 -0.000000004685 -922.102990073591 -0.000000000425 -922.102990073671 -0.000000000080 -922.102990073644 0.000000000027 -922.102990074 20 9.173609981857e+02 -4.947945166799e+03 1.707289691142e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795758. IVT= 218734 IEndB= 218734 NGot= 939524096 MDV= 398215507 LenX= 398215507 LenY= 398149530 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= 32896 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549589038. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 3.09D+03 4.76D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 5.33D+02 6.50D+00. 120 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 1.93D+00 1.62D-01. 120 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 7.88D-04 4.42D-03. 88 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 1.45D-07 2.87D-05. 17 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 1.29D-11 2.27D-07. 2 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 2.18D-15 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 587 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 341.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 698.430 -23.895 235.402 0.075 -0.021 90.849 1261.242 -64.082 500.311 0.195 -0.103 133.577 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2672.200S Tue Dec 5 03:56:53 2017 -18.79757 -18.72775 -9.97210 -9.96895 -9.95614 -9.92851 -9.92522 -9.92261 -9.91801 -9.91771 -9.91736 -9.91692 -9.91652 -9.91632 -9.91599 -9.91597 -9.91548 -9.91545 -9.90891 -9.90763 -9.90564 -9.90403 -0.97331 -0.91816 -0.78997 -0.78652 -0.74695 -0.72687 -0.70927 -0.69367 -0.68527 -0.67788 -0.65928 -0.63711 -0.60604 -0.57726 -0.55890 -0.55024 -0.53686 -0.51530 -0.50056 -0.48249 -0.47350 -0.46024 -0.44211 -0.44031 -0.42737 -0.42702 -0.41788 -0.41155 -0.40638 -0.39182 -0.38401 -0.38258 -0.38122 -0.36509 -0.35668 -0.35095 -0.34563 -0.34502 -0.33945 -0.33328 -0.32137 -0.31974 -0.31403 -0.30975 -0.30483 -0.29896 -0.29133 -0.28501 -0.26195 -0.25003 -0.23681 -0.20875 -0.19975 -0.19509 -0.18738 -0.11738 -0.07990 -0.04744 -0.03989 -0.03114 -0.00006 0.02600 0.03876 0.05957 0.08407 0.08459 0.08878 0.09181 0.09921 0.10088 0.10811 0.11711 0.12432 0.12670 0.13074 0.13278 0.13837 0.13987 0.14601 0.16166 0.16351 0.17065 0.17817 0.18202 0.18771 0.20186 0.20949 0.21549 0.22162 0.22547 0.22605 0.23195 0.23403 0.25566 0.25625 0.26304 0.26608 0.26887 0.27722 0.27859 0.28026 0.28233 0.29153 0.29408 0.29660 0.29770 0.30592 0.30673 0.31545 0.31675 0.32099 0.33626 0.33996 0.34503 0.34691 0.34991 0.35392 0.35849 0.36442 0.36974 0.37102 0.37808 0.37953 0.38233 0.39203 0.39588 0.39752 0.40084 0.40468 0.41053 0.41474 0.41890 0.42388 0.42442 0.43944 0.43976 0.44547 0.44868 0.45169 0.47157 0.47788 0.48379 0.48648 0.49944 0.50625 0.51125 0.51369 0.52043 0.53623 0.54995 0.56446 0.58432 0.59430 0.60139 0.61176 0.61844 0.62987 0.65097 0.65663 0.66068 0.66858 0.70040 0.70155 0.72538 0.73532 0.77092 0.77761 0.78069 0.78303 0.80666 0.82046 0.85077 0.87926 0.89104 0.90035 0.90959 0.91369 0.92381 0.93447 0.94761 0.95578 0.96652 0.97997 1.00161 1.01357 1.02204 1.02964 1.03903 1.04053 1.05976 1.07475 1.08313 1.10191 1.11055 1.13148 1.17007 1.18382 1.19715 1.21560 1.24349 1.27870 1.28391 1.31173 1.33259 1.34294 1.38980 1.42707 1.45717 1.47873 1.48103 1.67658 1.77702 22.25658 22.35477 22.44140 22.47228 22.49959 22.50794 22.52342 22.54220 22.54384 22.58224 22.61659 22.63738 22.66860 22.68062 22.70861 22.74121 22.75344 22.76332 22.77366 22.78833 41.55239 41.56583 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 O O C C C C 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 H H -0.272717 -0.265984 0.513884 -0.508775 0.329923 -0.420515 -0.281842 -0.371068 -0.225960 0.482731 -0.384551 -0.391464 -0.307171 -0.310649 -0.236269 -0.237019 0.153667 -0.210254 -0.238368 -0.334540 -0.159525 -0.536995 0.250935 0.240188 0.268489 0.244980 0.226763 0.226160 0.232477 0.211776 0.228272 0.228401 0.230438 0.222573 0.232471 0.264928 0.214508 0.221764 0.221799 0.246537 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 19 20 21 22 O O C C C C C C C C C C C C C C C C C C C C -0.272717 -0.265984 0.513884 -0.257840 0.329923 -0.180327 -0.013353 -0.126087 0.000804 0.482731 -0.158391 -0.158987 -0.095395 -0.082376 -0.007868 -0.006581 0.153667 0.012320 -0.005896 -0.120032 0.105403 0.153105 0.00000 4.21959585e-01 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