Gaussian 09 GINC-KIMIK2033 CBGUSER 000180278 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 471.85046099999977 0 1 AuxInfo=1/0/N:12,13,22,23,18,19,11,24,25,20,21,16,17,14,15,5,6,3,4,1,2,10,8,9,7/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(23,24)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.1,25.4/rA:36ClClClClClClP4OOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s7;s11;s11;s8;s9;s1s14;s2s15;s14;s15;s3s18;s4s19;s16;s17;s5s20s22;s6s21s23;s11;s12;s12;s12;s13;s13;s13;s18;s19;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26898.inp" -scrdir="/scratch/" chk=000180278.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 000180278 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 35 35 35 35 35 35 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 3 3 3 1 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 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 1 2 3 4 5 6 7 7 7 7 8 9 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 20 21 22 22 23 23 16 17 20 21 24 25 8 9 10 11 14 15 12 13 26 27 28 29 30 31 32 16 18 17 19 22 23 20 33 21 34 24 25 24 35 25 36 1.7068 1.7068 1.7104 1.7104 1.7099 1.7099 1.6801 1.6801 1.4767 1.8538 1.376 1.376 1.5221 1.5221 1.1236 1.1011 1.1007 1.1014 1.1011 1.1007 1.1014 1.4131 1.4002 1.4132 1.4002 1.3942 1.3942 1.3969 1.1013 1.3969 1.1013 1.4019 1.4019 1.3995 1.0937 1.3994 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 10 7 7 7 7 7 12 12 13 11 11 11 27 27 28 11 11 11 30 30 31 8 8 16 9 9 17 1 1 14 2 2 15 14 14 20 15 15 21 3 3 18 4 4 19 16 16 24 17 17 25 5 5 20 6 6 21 7 7 7 7 7 7 8 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 23 23 23 24 24 24 25 25 25 9 10 11 10 11 11 14 15 12 13 26 13 26 26 27 28 29 28 29 29 30 31 32 31 32 32 16 18 18 17 19 19 14 22 22 15 23 23 20 33 33 21 34 34 18 24 24 19 25 25 24 35 35 25 36 36 20 22 22 21 23 23 101.3547 114.4887 100.0022 114.488 100.0163 123.2279 119.8941 119.8958 107.0244 107.0302 109.7064 113.4958 109.7362 109.7366 110.2289 113.5619 112.8451 105.7237 106.0496 107.9234 110.23 113.5602 112.8421 105.7247 106.0518 107.9242 114.0827 124.9073 120.8866 114.0798 124.9103 120.8867 119.5256 120.1962 120.2767 119.5251 120.1968 120.2765 118.2536 121.7474 119.999 118.2534 121.7481 119.9984 119.2876 119.641 121.0712 119.2873 119.6412 121.0712 118.9247 120.5448 120.5303 118.9248 120.5447 120.5303 119.9832 119.4348 120.582 119.9833 119.4345 120.5821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 8 10 11 8 8 8 9 9 9 10 10 10 7 7 7 7 7 7 7 13 13 13 26 26 26 7 7 7 12 12 12 26 26 26 8 8 18 18 8 8 16 16 9 9 19 19 9 9 17 17 1 1 14 14 2 2 15 15 14 14 33 33 15 15 34 34 3 3 18 18 4 4 19 19 16 16 35 35 17 17 36 36 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 8 8 8 9 9 9 11 11 11 11 11 11 11 11 11 14 14 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 14 14 14 15 15 15 12 13 26 12 13 26 12 13 26 16 18 17 19 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 1 22 1 22 20 33 20 33 2 23 2 23 21 34 21 34 24 35 24 35 25 36 25 36 3 24 3 24 4 25 4 25 5 22 5 22 6 23 6 23 5 20 5 20 6 21 6 21 -80.7498 43.0323 176.8021 80.7083 -43.0742 -176.8549 -67.4477 170.5561 51.5523 -170.99 67.0137 -51.9901 60.7747 -61.2215 179.7747 143.099 -40.9273 -143.1407 40.8821 -179.1779 -60.7674 62.4649 -61.3317 57.0787 -179.6889 61.8415 -179.7481 -56.5158 179.2641 60.8527 -62.377 61.4213 -56.9901 179.7802 -61.7517 179.837 56.6072 -3.0161 176.5398 -179.1689 0.3871 -176.5198 3.3792 -0.8035 179.0954 3.0071 -176.5477 179.1634 -0.3915 176.5269 -3.3673 0.807 -179.0873 179.8103 -0.3571 0.2574 -179.9101 -179.8074 0.3604 -0.2556 179.9122 -179.5831 0.5921 0.5161 -179.3087 179.5828 -0.5922 -0.521 179.304 0.1035 -179.7831 179.9276 0.041 -0.1055 179.7809 -179.93 -0.0436 179.6432 -0.4696 -0.1893 179.6979 -179.6418 0.4712 0.1904 -179.6966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 216 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 36 36 36 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= 20100 NPrTT= 95817 LenC2= 16037 LenP2D= 46493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 3.30D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00423 0.00458 0.00473 0.00951 0.01985 0.01993 0.02012 0.02028 0.02045 0.02047 0.02057 0.02079 0.02080 0.02092 0.02095 0.02095 0.02111 0.02119 0.02122 0.02129 0.02133 0.02135 0.02202 0.02347 0.02385 0.03695 0.04409 0.05410 0.05460 0.05466 0.05853 0.05856 0.06766 0.09586 0.13597 0.15628 0.15694 0.15983 0.16000 0.16000 0.16000 0.16000 0.16002 0.16008 0.16050 0.16243 0.16915 0.17654 0.19310 0.21291 0.22251 0.23001 0.23982 0.23997 0.24426 0.24827 0.24979 0.24993 0.24997 0.25000 0.25000 0.25000 0.25046 0.25399 0.25509 0.26885 0.29960 0.30170 0.30935 0.32528 0.33528 0.33537 0.33558 0.33564 0.33596 0.33601 0.33629 0.33789 0.34378 0.34390 0.34648 0.34666 0.34724 0.35084 0.35096 0.36639 0.38436 0.41106 0.41149 0.42053 0.42414 0.44462 0.45568 0.45651 0.45725 0.45895 0.46229 0.46408 0.48134 0.49938 0.52698 0.71726 RFO step: Lambda=-6.08616879D-08. 1 2 0.00151575 0.00000077 0.00000039 0.00000004 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 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 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 3.41206 3.41212 3.41312 3.41320 3.41351 3.41366 3.32946 3.33115 3.01103 3.54526 2.65774 2.65705 2.91882 2.91883 2.08752 2.08734 2.08753 2.08422 2.08730 2.08747 2.08435 2.67674 2.67333 2.67662 2.67323 2.65747 2.65740 2.66086 2.06722 2.66082 2.06715 2.66761 2.66770 2.66489 2.06524 2.66489 2.06497 1.82221 1.99705 1.74762 1.99584 1.74589 2.11268 2.18282 2.18202 1.90427 1.90171 1.81257 1.97954 1.92895 1.92902 1.89425 1.94482 1.95256 1.88413 1.88790 1.89813 1.89476 1.94381 1.95302 1.88474 1.88754 1.89794 2.05499 2.13874 2.08810 2.05562 2.13778 2.08834 2.09527 2.08317 2.10474 2.09563 2.08347 2.10408 2.08786 2.09010 2.10518 2.08829 2.08902 2.10584 2.06540 2.11445 2.10332 2.06540 2.11504 2.10272 2.08774 2.09895 2.09648 2.08827 2.09901 2.09590 2.12164 2.06699 2.09455 2.12264 2.06593 2.09461 -1.47486 0.71985 3.00689 1.47337 -0.72211 -3.00707 -1.11292 3.00054 0.94436 -2.97612 1.13734 -0.91883 1.09865 -1.07107 -3.12725 2.46164 -0.73605 -2.46141 0.73829 3.13077 -1.08003 1.04908 -1.02919 1.04319 -3.11088 1.14823 -3.06258 -0.93347 -3.12280 1.08755 -1.04093 1.03573 -1.03710 3.11760 -1.14164 3.06870 0.94022 -0.05667 3.08499 3.13934 -0.00219 -3.09127 0.06032 -0.00681 -3.13840 0.05706 -3.08374 -3.14093 0.00146 3.08985 -0.06182 0.00741 3.13893 -3.13394 0.00184 0.00759 -3.13981 3.13477 -0.00223 -0.00761 3.13857 -3.13729 0.01045 -0.00578 -3.14123 3.13871 -0.01015 0.00729 -3.14157 0.00128 -3.14034 3.13655 -0.00506 -0.00310 3.13812 -3.13721 0.00400 3.13759 -0.00398 0.00180 -3.13977 -3.13706 0.00489 -0.00006 -3.14128 -0.00004 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00008 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00007 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00004 0.00003 0.00001 0.00000 0.00002 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0.00019 0.00015 -0.00016 -0.00001 0.00036 0.00035 -0.00045 -0.00046 -0.00043 -0.00056 -0.00057 -0.00053 -0.00063 -0.00063 -0.00060 0.00071 0.00069 0.00067 0.00077 0.00074 0.00072 0.00082 0.00080 0.00078 -0.00018 -0.00004 -0.00032 -0.00019 0.00013 0.00012 0.00028 0.00027 0.00011 -0.00003 0.00012 -0.00002 0.00000 0.00008 0.00000 0.00008 0.00011 0.00007 -0.00002 -0.00007 -0.00012 -0.00004 0.00001 0.00010 0.00009 -0.00017 0.00011 -0.00016 -0.00007 0.00003 -0.00015 -0.00005 -0.00006 -0.00031 0.00022 -0.00004 0.00001 0.00006 -0.00009 -0.00004 -0.00011 0.00014 -0.00007 0.00018 0.00007 0.00002 -0.00001 -0.00007 3.41189 3.41195 3.41311 3.41320 3.41349 3.41364 3.32940 3.33121 3.01083 3.54523 2.65778 2.65709 2.91884 2.91886 2.08749 2.08734 2.08753 2.08422 2.08729 2.08747 2.08435 2.67672 2.67330 2.67659 2.67324 2.65749 2.65742 2.66087 2.06721 2.66083 2.06714 2.66762 2.66770 2.66488 2.06524 2.66488 2.06498 1.82239 1.99693 1.74761 1.99590 1.74573 2.11274 2.18292 2.18230 1.90431 1.90167 1.81268 1.97941 1.92898 1.92902 1.89423 1.94478 1.95260 1.88415 1.88786 1.89815 1.89473 1.94377 1.95305 1.88479 1.88751 1.89797 2.05501 2.13864 2.08819 2.05550 2.13785 2.08839 2.09530 2.08326 2.10463 2.09562 2.08356 2.10400 2.08785 2.09014 2.10515 2.08829 2.08906 2.10579 2.06545 2.11444 2.10328 2.06545 2.11502 2.10270 2.08781 2.09895 2.09641 2.08833 2.09901 2.09583 2.12162 2.06702 2.09455 2.12263 2.06596 2.09460 -1.47598 0.71887 3.00590 1.47340 -0.72209 -3.00706 -1.11275 3.00087 0.94465 -2.97609 1.13752 -0.91870 1.09869 -1.07088 -3.12710 2.46148 -0.73606 -2.46105 0.73864 3.13032 -1.08049 1.04866 -1.02975 1.04262 -3.11141 1.14760 -3.06321 -0.93406 -3.12209 1.08824 -1.04026 1.03650 -1.03636 3.11832 -1.14082 3.06950 0.94100 -0.05685 3.08494 3.13902 -0.00238 -3.09115 0.06044 -0.00653 -3.13813 0.05717 -3.08377 -3.14081 0.00144 3.08984 -0.06174 0.00741 3.13901 -3.13383 0.00191 0.00757 -3.13988 3.13465 -0.00227 -0.00760 3.13867 -3.13719 0.01028 -0.00568 -3.14139 3.13864 -0.01012 0.00714 3.14156 0.00122 -3.14065 3.13677 -0.00510 -0.00309 3.13818 -3.13731 0.00397 3.13748 -0.00384 0.00173 -3.13959 -3.13699 0.00491 -0.00007 -3.14135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000012 0.007737 0.001516 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.013582e-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 1 2 3 4 5 6 7 7 7 7 8 9 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 20 21 22 22 23 23 16 17 20 21 24 25 8 9 10 11 14 15 12 13 26 27 28 29 30 31 32 16 18 17 19 22 23 20 33 21 34 24 25 24 35 25 36 1.8056 1.8056 1.8061 1.8062 1.8064 1.8064 1.7619 1.7628 1.5934 1.8761 1.4064 1.4061 1.5446 1.5446 1.1047 1.1046 1.1047 1.1029 1.1045 1.1046 1.103 1.4165 1.4147 1.4164 1.4146 1.4063 1.4062 1.4081 1.0939 1.408 1.0939 1.4116 1.4117 1.4102 1.0929 1.4102 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 8 9 9 10 7 7 7 7 7 12 12 13 11 11 11 27 27 28 11 11 11 30 30 31 8 8 16 9 9 17 1 1 14 2 2 15 14 14 20 15 15 21 3 3 18 4 4 19 16 16 24 17 17 25 5 5 20 6 6 21 7 7 7 7 7 7 8 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 23 23 23 24 24 24 25 25 25 9 10 11 10 11 11 14 15 12 13 26 13 26 26 27 28 29 28 29 29 30 31 32 31 32 32 16 18 18 17 19 19 14 22 22 15 23 23 20 33 33 21 34 34 18 24 24 19 25 25 24 35 35 25 36 36 20 22 22 21 23 23 104.4048 114.4228 100.1315 114.3532 100.0323 121.0475 125.0661 125.0204 109.1064 108.9599 103.8528 113.419 110.5208 110.5245 108.5324 111.4298 111.8736 107.953 108.1685 108.7546 108.5616 111.3723 111.9 107.9874 108.1482 108.744 117.7424 122.541 119.6392 117.7783 122.4857 119.6529 120.0501 119.3571 120.5928 120.0707 119.3742 120.5551 119.6257 119.7539 120.6179 119.6502 119.6918 120.6555 118.3389 121.1489 120.5112 118.3388 121.1827 120.4772 119.6188 120.2609 120.1194 119.6489 120.2645 120.0861 121.561 118.4299 120.0091 121.6185 118.369 120.0126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 10 11 8 10 11 8 8 8 9 9 9 10 10 10 7 7 7 7 7 7 7 13 13 13 26 26 26 7 7 7 12 12 12 26 26 26 8 8 18 18 8 8 16 16 9 9 19 19 9 9 17 17 1 1 14 14 2 2 15 15 14 14 33 33 15 15 34 34 3 3 18 18 4 4 19 19 16 16 35 35 17 17 36 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 8 8 8 9 9 9 11 11 11 11 11 11 11 11 11 14 14 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 14 14 14 15 15 15 12 13 26 12 13 26 12 13 26 16 18 17 19 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 1 22 1 22 20 33 20 33 2 23 2 23 21 34 21 34 24 35 24 35 25 36 25 36 3 24 3 24 4 25 4 25 5 22 5 22 6 23 6 23 5 20 5 20 6 21 6 -84.5033 41.2445 172.2818 84.4178 -41.3738 -172.2925 -63.7658 171.9181 54.1078 -170.5189 65.165 -52.6453 62.9482 -61.3679 -179.1782 141.0418 -42.1728 -141.0281 42.3009 179.3801 -61.8814 60.1079 -58.9681 59.7704 -178.2403 65.7885 -175.473 -53.4836 -178.9231 62.312 -59.6411 59.3432 -59.4216 178.6253 -65.4114 175.8238 53.8707 -3.2467 176.7566 179.871 -0.1256 -177.1169 3.4561 -0.3903 -179.8173 3.269 -176.6853 -179.9621 0.0836 177.0351 -3.5421 0.4244 179.8472 -179.5617 0.1055 0.4349 -179.8979 179.6092 -0.1276 -0.4362 179.827 -179.7532 0.5988 -0.3313 -179.9793 179.8349 -0.5818 0.4178 180.0012 0.0731 -179.9281 179.7111 -0.2901 -0.1776 179.8008 -179.749 0.2294 179.7709 -0.2279 0.1032 -179.8956 -179.7405 0.2804 -0.0032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 471.85046099999977 AuxInfo=1/0/N:12,13,22,23,18,19,11,24,25,20,21,16,17,14,15,5,6,3,4,1,2,10,8,9,7/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(23,24)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.1,25.4/rA:36ClClClClClClP4OOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s7;s11;s11;s8;s9;s1s14;s2s15;s14;s15;s3s18;s4s19;s16;s17;s5s20s22;s6s21s23;s11;s12;s12;s12;s13;s13;s13;s18;s19;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.088238 0.000000 6.204062 7.623870 0.000000 7.618730 6.204055 4.792748 0.000000 5.375515 7.496140 3.102342 6.446092 0.000000 7.491255 5.375513 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5.910200 6.935445 5.038612 6.095305 6.380386 7.478004 7.088187 8.179303 7.289239 8.414584 3.114959 1.786787 0.000000 4.854843 6.528255 7.048466 8.726917 8.193635 10.139758 2.997376 2.738439 4.442102 3.810814 2.207144 1.102924 3.543745 3.876504 5.680104 4.752015 6.616450 4.570376 6.311500 5.847100 7.661045 5.989756 7.918333 6.457038 8.375869 2.519133 1.787809 1.794492 0.000000 7.079562 6.242976 9.450416 8.585042 10.922321 9.916747 3.773355 4.947924 4.159730 4.543825 2.166084 2.809321 1.104550 6.316252 5.456763 7.270768 6.358546 6.980231 6.130282 8.383822 7.475361 8.629169 7.662753 9.120585 8.152565 2.545489 2.580202 3.186139 3.812151 0.000000 7.181889 6.337372 8.275333 7.245416 10.160618 9.042646 3.007784 4.552769 3.657253 3.189149 2.202167 2.853509 1.104644 5.750519 4.764979 6.932625 5.943477 6.081537 5.057037 7.464618 6.400071 8.175120 7.120348 8.405638 7.315884 3.114624 3.176317 2.684693 3.873850 1.787133 0.000000 6.557083 4.897323 8.711550 7.024383 10.143053 8.196240 2.990302 4.449638 2.750788 3.778994 2.207534 3.544092 1.102992 5.685800 3.884083 6.631988 4.774067 6.305254 4.558721 7.655763 5.837479 7.931445 6.006443 8.379738 6.460264 2.521928 3.811458 3.875470 4.392682 1.787615 1.794402 0.000000 4.973563 6.358414 2.896064 5.497350 4.994084 7.370874 3.027047 2.725057 4.184256 2.408204 4.616515 4.710429 5.606914 2.175770 4.351622 3.438213 5.411298 1.093928 4.100495 2.179069 4.993810 3.925756 6.123892 3.442071 5.940597 5.144361 5.810128 4.477585 4.400029 6.558169 5.449656 5.919816 0.000000 6.355001 4.973078 5.498381 2.896745 7.372685 4.995286 3.024256 4.181084 2.722647 2.404346 4.612125 5.616028 4.701906 4.350369 2.175016 5.410081 3.437772 4.100261 1.093886 4.994876 2.179412 6.124234 3.925094 5.942022 3.442013 5.130181 6.562130 5.467220 5.934524 5.800556 4.485310 4.373101 3.617592 0.000000 2.911140 6.160027 4.984037 8.119579 2.891041 7.975906 6.120627 4.587423 6.323691 6.719831 7.306219 7.571927 8.665634 3.442511 6.207976 2.172780 6.126543 3.924714 6.690488 3.435001 7.054974 1.092876 6.537043 2.174804 6.987112 7.009223 8.425961 8.008070 6.779111 9.417971 9.091264 8.726120 5.018632 7.056095 0.000000 6.160332 2.911548 8.116464 4.984097 7.977370 2.888996 6.120871 6.323656 4.587301 6.718361 7.305187 8.659242 7.590429 6.209354 3.441991 6.127969 2.172668 6.690759 3.923956 7.054634 3.434718 6.538184 1.092736 6.987898 2.174331 6.994740 9.411228 9.093315 8.708487 8.436355 8.042974 6.802351 7.056365 5.017829 6.802250 0.000000 0.1222316 0.1098009 0.0830853 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= 293 293 297 297 298 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 20100 NPrTT= 95817 LenC2= 15604 LenP2D= 44685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.07D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 288 289 289 289 289 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -3903.19291830220 -3903.11296000837 0.079958293833 -3903.47705687330 -0.364096864932 -3902.32506503650 1.151991836799 -3903.70405549300 -1.378990456497 -3903.78197049487 -0.077915001873 -3903.78464576740 -0.002675272528 -3903.78513923958 -0.000493472181 -3903.78521921332 -0.000079973741 -3903.78522566354 -0.000006450215 -3903.78515131518 0.000074348359 -3903.78515450658 -0.000003191397 -3903.78515164031 0.000002866264 -3903.78515639837 -0.000004758062 -3903.78515655204 -0.000000153663 -3903.78515655400 -0.000000001962 -3903.78515655442 -0.000000000423 -3903.78515655446 -0.000000000042 -3903.78515655432 0.000000000139 -3903.78515655 19 3.893463639227e+03 -1.639136200712e+04 5.019532206844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345310 IEndB= 345310 NGot= 939524096 MDV= 939303339 LenX= 939303339 LenY= 939195314 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.69108857e+00 1.49402672e-02 -5.07391202e-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 17 17 17 17 17 17 15 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.024391696 0.010260743 -0.041241073 0.024224590 0.006387478 -0.042202207 -0.022157703 -0.009987272 0.042884619 -0.022029929 -0.007638082 0.043510761 -0.047261386 -0.014323652 -0.007834894 -0.045022061 0.021751520 0.000492652 0.068106001 0.017946072 -0.094336101 0.007507979 -0.013654170 -0.008648511 0.009345124 0.014903734 -0.001841827 -0.030192221 -0.025746641 0.118502518 0.001005148 0.001342439 -0.006144573 0.010876430 -0.014534791 -0.001245892 0.012515611 0.012321580 0.004910697 -0.015024332 -0.009958890 -0.013792891 -0.013428395 0.016704636 -0.007771186 -0.019275576 -0.008732011 0.029357984 -0.018916539 -0.003013729 0.030656190 0.004699350 -0.001155226 0.008396453 0.004668194 -0.003250574 0.007871059 0.015797607 0.007526554 -0.024474959 0.015474354 0.002346659 -0.025653080 -0.002515242 -0.000044955 -0.003503921 -0.002492583 0.001957533 -0.003013205 0.028695769 0.009020631 -0.000728440 0.027464710 -0.011036296 -0.005374973 -0.008446940 -0.002200187 0.011830303 0.003159123 0.002316311 -0.001517858 -0.002977999 0.001509895 0.003619179 -0.002853328 0.000018713 -0.000994605 0.002894221 -0.001788481 -0.002474141 -0.003195274 -0.002649411 0.002680952 -0.002739980 0.000725824 -0.000816618 -0.001090769 -0.000367604 -0.006508559 -0.001028407 0.003311436 -0.005687417 -0.000100597 -0.000015016 0.000534401 -0.000076644 -0.000254767 0.000559163 0.118502518 0.022234305 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3903.84112667532 -3903.84121407630 -0.000087400987 -3903.84120580284 0.000008273463 -3903.84121572110 -0.000009918263 -3903.84156121048 -0.000345489374 -3903.84156412864 -0.000002918165 -3903.84156145502 0.000002673619 -3903.84156482115 -0.000003366123 -3903.84156500120 -0.000000180050 -3903.84156500594 -0.000000004740 -3903.84156500623 -0.000000000293 -3903.84156500642 -0.000000000188 -3903.84156500623 0.000000000191 -3903.84156501 13 3.891204496153e+03 -1.602025804614e+04 4.835351052216e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345310 IEndB= 345310 NGot= 939524096 MDV= 939303339 LenX= 939303339 LenY= 939195314 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.723939 -100.723876 -100.723822 -100.723787 -100.722126 -100.722076 -76.524547 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-1.80911 -2.68645 1.93198 -1.45603 0.16681 0.08014 -0.06990 0.09637 0.05780 0.08840 -0.01630 -0.02142 -0.02564 0.00493 -0.02115 -0.02728 0.02308 0.02464 -0.02044 -0.00470 -0.03736 -0.05104 0.06546 -0.06611 -0.06136 0.04407 -0.05870 0.05715 -0.11284 -0.23736 -0.28318 -0.10649 -0.14799 -0.08126 0.06006 0.06562 -0.05835 -0.00110 -0.00484 0.00532 -0.13189 -0.15194 0.00331 -0.00079 0.00971 0.00083 0.02456 0.04125 0.07736 0.08617 0.01507 0.02922 -0.02648 -0.02019 -0.05029 -0.05865 -0.02118 -0.02942 -0.01422 0.00888 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22400 0.97483 1.00993 1.09361 0.92348 1.79879 1.80067 1.78777 0.22746 0.22773 0.22839 0.87478 0.89410 0.73414 0.86713 0.92733 0.65845 0.74384 1.22400 0.97483 1.00993 1.09360 0.92346 1.79898 1.80292 1.78532 0.22750 0.22744 0.22864 0.87661 0.92409 0.70226 0.87444 0.96091 0.61769 0.74385 1.22400 0.97490 1.00983 1.09450 0.92259 1.79892 1.80082 1.78748 0.22739 0.22770 0.22841 0.87716 0.89625 0.73045 0.86303 0.92851 0.65477 0.74385 1.22400 0.97489 1.00983 1.09449 0.92261 1.79912 1.80294 1.78517 0.22744 0.22740 0.22866 0.87892 0.92476 0.70017 0.87084 0.95781 0.61775 0.74384 1.22400 0.97485 1.00992 1.09421 0.92154 1.78434 1.79936 1.80355 0.22873 0.22784 0.22695 0.68937 0.87736 0.93704 0.60429 0.90264 0.94164 0.74384 1.22400 0.97485 1.00992 1.09418 0.92159 1.78645 1.79722 1.80357 0.22861 0.22794 0.22699 0.71579 0.85112 0.93683 0.64624 0.85675 0.94579 0.74236 1.22712 0.95654 1.02396 1.05232 0.34935 1.83279 1.82436 1.82934 0.16431 0.16729 0.16538 0.60181 0.48577 0.55264 0.37727 0.30011 0.15117 1.13236 0.85937 0.93467 0.95317 1.05915 1.16619 1.19760 0.32464 0.42896 0.46042 1.13236 0.85937 0.93477 0.95296 1.08379 1.05959 1.27941 0.34927 0.37250 0.49196 1.13271 0.85905 0.96306 1.02466 1.17624 1.17436 0.96261 0.48458 0.47200 0.34917 1.17434 0.81413 0.71788 0.69475 0.79063 0.89697 0.93693 0.09878 0.06308 0.20444 1.17422 0.81435 0.72262 0.70034 0.91744 0.85534 0.94085 0.19889 0.11739 0.20540 1.17422 0.81435 0.72264 0.70013 0.90634 0.89545 0.91181 0.18706 0.16303 0.17102 1.17440 0.81403 0.77022 0.26203 0.76147 0.83714 0.94234 -0.00027 0.16345 -0.24671 1.17440 0.81403 0.77028 0.26169 0.77095 0.83777 0.93251 0.02192 0.09226 -0.19845 1.17443 0.81394 0.73955 0.71984 0.89153 0.85268 0.81200 0.13343 0.22253 -0.01416 1.17443 0.81394 0.73950 0.72020 0.88473 0.88344 0.78808 0.14704 0.20598 -0.01069 1.17432 0.81405 0.75139 0.53198 0.88662 0.80198 0.94793 0.01504 0.16139 0.18027 1.17432 0.81405 0.75140 0.53201 0.87562 0.84440 0.91658 0.04023 0.18020 0.13590 1.17444 0.81395 0.74063 0.67820 0.89171 0.84528 0.81473 0.02682 0.19895 -0.11302 1.17444 0.81395 0.74058 0.67855 0.88463 0.87357 0.79348 0.05432 0.12620 -0.06713 1.17435 0.81407 0.75314 0.50823 0.88169 0.80272 0.94024 0.02833 0.16731 0.11420 1.17435 0.81407 0.75316 0.50804 0.87001 0.84026 0.91444 0.04715 0.18475 0.07770 1.17443 0.81398 0.74044 0.67726 0.78403 0.84074 0.92941 0.00799 0.20380 -0.06797 1.17443 0.81398 0.74044 0.67723 0.79191 0.83740 0.92481 0.03595 0.12685 -0.01899 0.50615 0.19449 0.50728 0.26118 0.50673 0.25606 0.50727 0.23612 0.50729 0.26104 0.50667 0.25564 0.50729 0.23703 0.49918 0.17433 0.49918 0.17425 0.50543 0.20844 0.50551 0.20837 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 Cl Cl Cl Cl Cl Cl P O O O C C C C C C C C C C C C C C C H H H H H H H H H H H 0.003563 0.003506 0.009453 0.009358 0.008521 0.008326 1.196113 -0.516518 -0.515977 -0.598453 -0.391936 -0.646848 -0.646057 0.521900 0.522645 -0.345768 -0.346629 -0.264961 -0.264722 -0.071688 -0.072575 -0.184277 -0.183922 -0.104110 -0.104015 0.299360 0.231542 0.237209 0.256614 0.231666 0.237695 0.255673 0.326497 0.326573 0.286122 0.286122 0.00000 1.94457223e+00 1.51004268e-02 -5.99717415e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9426 0.0384 -1.5243 5.1725 -177.4938 -199.6239 -199.9967 -3.1389 7.4609 -0.4307 14.8777 -7.2525 -7.6252 -3.1389 7.4609 -0.4307 277.1596 4.1050 -16.1175 62.0633 -7.2090 -6.4858 28.4234 -6.7524 -18.6250 7.2893 -6410.2313 -7825.1090 -3510.4763 -138.4357 276.0118 -146.0710 -590.8495 226.8741 -524.8765 -2491.6679 -1735.0600 -1870.6259 -183.1523 153.2763 16.0828 0 -3903.841565 6.95E-9 1.895E-5 11.0611743,-5.3920195,-5.6691548,-2.3336618,5.5470218,-0.3201977 C01 [X(C15H11Cl6O3P1)] 1.9445722 0.0151004 -0.5997174 @ -0.000022599 -0.000007069 0.000039047 -0.000018922 -0.000010047 0.000039117 -0.000004443 0.000000315 0.000010533 -0.000005731 -0.000002265 0.000011601 -0.000009509 -0.000002013 0.000008491 -0.000010646 0.000002294 0.000009015 0.000000481 -0.000036707 0.000055730 -0.000009016 0.000039270 0.000022097 0.000002901 -0.000002114 -0.000000417 0.000021447 0.000008700 -0.000083996 -0.000039982 0.000007000 -0.000035257 0.000008122 -0.000011349 0.000011600 0.000008982 0.000006544 0.000019726 -0.000025997 -0.000047074 -0.000018050 -0.000017618 0.000028963 -0.000021316 0.000040702 0.000021492 -0.000036784 0.000043589 -0.000005511 -0.000037080 0.000009465 0.000018073 0.000017899 -0.000011158 -0.000011814 0.000013543 0.000013742 -0.000008732 -0.000006636 0.000007869 0.000007339 -0.000012639 -0.000010405 -0.000002381 0.000015961 -0.000008797 -0.000000240 0.000016695 0.000018829 -0.000001691 -0.000000603 0.000016464 -0.000008036 0.000001200 0.000014789 -0.000000001 -0.000001041 -0.000003130 0.000001712 -0.000013623 0.000003619 0.000008640 -0.000006954 0.000002965 0.000000703 -0.000003782 -0.000004848 0.000004644 -0.000016231 0.000001123 -0.000005011 -0.000011052 0.000001289 0.000000268 -0.000003518 -0.000001212 0.000000424 -0.000001346 0.000002438 0.000008661 0.000005047 -0.000007372 -0.000001817 0.000006812 -0.000007430 -0.000001173 0.000006208 471.85046099999977 AuxInfo=1/0/N:12,13,22,23,18,19,11,24,25,20,21,16,17,14,15,5,6,3,4,1,2,10,8,9,7/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(23,24)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.1,25.4/rA:36ClClClClClClP4OOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s7;s11;s11;s8;s9;s1s14;s2s15;s14;s15;s3s18;s4s19;s16;s17;s5s20s22;s6s21s23;s11;s12;s12;s12;s13;s13;s13;s18;s19;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000180278 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H11Cl6O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 471.85046099999977 0 1 AuxInfo=1/0/N:12,13,22,23,18,19,11,24,25,20,21,16,17,14,15,5,6,3,4,1,2,10,8,9,7/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(23,24)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.1,25.4/rA:36ClClClClClClP4OOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s7;s11;s11;s8;s9;s1s14;s2s15;s14;s15;s3s18;s4s19;s16;s17;s5s20s22;s6s21s23;s11;s12;s12;s12;s13;s13;s13;s18;s19;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27507.inp" -scrdir="/scratch/" chk=000180278-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 000180278 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 35 35 35 35 35 35 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 3 3 3 1 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 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| 0.000302 0.000066 0.079914 0.028351 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.413537e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3389.8609077701 328 728 328 121 121 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 36 36 36 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 0 471.85046099999977 AuxInfo=1/0/N:12,13,22,23,18,19,11,24,25,20,21,16,17,14,15,5,6,3,4,1,2,10,8,9,7/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(23,24)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.1,25.4/rA:36ClClClClClClP4OOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s7;s11;s11;s8;s9;s1s14;s2s15;s14;s15;s3s18;s4s19;s16;s17;s5s20s22;s6s21s23;s11;s12;s12;s12;s13;s13;s13;s18;s19;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.332669 0.000000 6.422722 8.210436 0.000000 8.210327 6.423521 6.036438 0.000000 5.533122 8.113815 3.291357 7.741440 0.000000 8.111853 5.532346 7.736685 3.293925 8.125922 0.000000 4.514117 4.516101 5.838164 5.836689 7.257929 7.257298 0.000000 2.993317 4.586685 5.238879 6.651636 6.033767 7.682549 1.761872 0.000000 4.585096 2.994494 6.652818 5.237768 7.684224 6.033198 1.762766 2.785101 0.000000 5.699767 5.700658 5.126685 5.123253 7.220202 7.218127 1.593369 2.822141 2.821807 0.000000 5.138224 5.138771 7.490774 7.487404 8.784525 8.782525 1.876068 2.790468 2.789119 3.023554 0.000000 5.561709 6.495523 7.514046 8.489878 8.917706 10.029556 2.793262 3.185101 4.167726 3.527503 1.544570 0.000000 6.507517 5.588660 8.480275 7.507319 10.028664 8.926268 2.790761 4.169332 3.197834 3.510599 1.544581 2.582217 0.000000 2.797848 4.984826 4.091298 6.359002 4.630204 7.302566 2.815929 1.406418 3.593632 3.367928 4.166371 4.452388 5.478034 0.000000 4.981949 2.798108 6.358228 4.091447 7.303142 4.630016 2.815855 3.592147 1.406052 3.366897 4.164651 5.477489 4.463139 3.924941 0.000000 1.805586 4.916962 4.617160 7.103544 4.085856 7.476444 3.992112 2.416418 4.391036 4.738482 5.143851 5.458570 6.510522 1.416469 4.576230 0.000000 4.914904 1.805616 7.101944 4.617919 7.477135 4.085507 3.992507 4.390331 2.416509 4.737735 5.142696 6.505050 5.476221 4.576936 1.416408 4.825249 0.000000 4.113348 5.969773 2.767530 5.806939 4.124555 7.216722 3.326042 2.473808 4.260032 3.178145 4.903459 5.058143 6.058232 1.414666 4.352647 2.447366 5.178964 0.000000 5.967374 4.113573 5.806407 2.767550 7.218164 4.124904 3.325016 4.258174 2.472784 3.175823 4.900834 6.063675 5.058999 4.352394 1.414610 5.178539 2.447434 4.316813 0.000000 4.616797 6.746403 1.806143 6.080522 2.815126 7.299066 4.699064 3.744812 5.438459 4.460527 6.297509 6.417275 7.454542 2.439939 5.278670 2.811236 5.902552 1.408068 5.107158 0.000000 6.744993 4.617554 6.078305 1.806189 7.300731 2.816006 4.698107 5.436910 3.744172 4.457759 6.295055 7.459495 6.419180 5.278595 2.440174 5.902688 2.811958 5.106607 1.408045 5.582272 0.000000 2.779818 5.847963 4.118916 7.338963 2.770750 7.569792 5.197212 3.713504 5.550232 5.682988 6.489229 6.737454 7.829404 2.451841 5.475504 1.406273 5.607888 2.831838 5.864003 2.443897 6.330404 0.000000 5.846602 2.780051 7.335633 4.119323 7.570304 2.769957 5.196907 5.549158 3.713078 5.681127 6.487604 7.825120 6.752663 5.475766 2.451294 5.607952 1.406235 5.863469 2.831222 6.329410 2.443979 6.107709 0.000000 4.094946 6.698334 2.809366 6.859502 1.806354 7.479062 5.483909 4.228509 5.995172 5.567187 6.979618 7.148120 8.239692 2.824144 5.781081 2.434440 6.099935 2.448206 5.829563 1.411641 6.179658 1.410199 6.448432 0.000000 6.696777 4.095331 6.855605 2.809904 7.479602 1.806431 5.483117 5.993580 4.227910 5.564656 6.977495 8.240071 7.156760 5.780767 2.823914 6.099676 2.434778 5.828404 2.447809 6.178433 1.411686 6.448496 1.410199 6.482631 0.000000 4.544504 4.531384 7.923422 7.909823 8.813002 8.798038 2.394225 2.825280 2.809825 3.836301 1.104666 2.191396 2.191452 4.212366 4.197249 4.919227 4.904035 5.210672 5.196405 6.543115 6.528896 6.317171 6.302016 7.016190 7.001243 0.000000 6.225577 7.068900 8.594086 9.455142 9.914145 10.920886 3.775051 4.154498 4.944963 4.555050 2.165713 1.104573 2.805901 5.452659 6.313937 6.349153 7.264817 6.133252 6.982030 7.477720 8.385347 7.655122 8.623957 8.149956 9.118783 2.547555 0.000000 6.299060 7.177921 7.235701 8.293350 9.015541 10.170482 3.007800 3.630614 4.558739 3.205707 2.202908 1.104676 2.857084 4.737709 5.758043 5.910200 6.935446 5.038613 6.095306 6.380387 7.478005 7.088187 8.179304 7.289240 8.414584 3.114960 1.786786 0.000000 4.854843 6.528256 7.048466 8.726918 8.193636 10.139759 2.997377 2.738439 4.442102 3.810815 2.207144 1.102924 3.543746 3.876504 5.680105 4.752015 6.616451 4.570376 6.311501 5.847100 7.661046 5.989756 7.918334 6.457039 8.375869 2.519134 1.787808 1.794493 0.000000 7.079563 6.242977 9.450416 8.585042 10.922321 9.916748 3.773354 4.947924 4.159730 4.543825 2.166085 2.809321 1.104550 6.316252 5.456764 7.270768 6.358546 6.980231 6.130283 8.383822 7.475361 8.629169 7.662753 9.120585 8.152565 2.545490 2.580202 3.186139 3.812151 0.000000 7.181889 6.337372 8.275333 7.245416 10.160618 9.042647 3.007784 4.552769 3.657253 3.189148 2.202168 2.853509 1.104644 5.750519 4.764979 6.932625 5.943478 6.081537 5.057038 7.464618 6.400071 8.175120 7.120348 8.405638 7.315884 3.114624 3.176317 2.684693 3.873850 1.787133 0.000000 6.557083 4.897323 8.711550 7.024383 10.143052 8.196241 2.990301 4.449637 2.750788 3.778994 2.207534 3.544092 1.102991 5.685800 3.884083 6.631988 4.774068 6.305254 4.558722 7.655763 5.837479 7.931444 6.006443 8.379738 6.460264 2.521928 3.811458 3.875470 4.392682 1.787615 1.794402 0.000000 4.973563 6.358414 2.896064 5.497350 4.994085 7.370875 3.027048 2.725057 4.184256 2.408204 4.616515 4.710429 5.606914 2.175770 4.351623 3.438213 5.411299 1.093928 4.100495 2.179069 4.993810 3.925756 6.123893 3.442072 5.940597 5.144361 5.810128 4.477585 4.400030 6.558169 5.449656 5.919816 0.000000 6.355002 4.973077 5.498381 2.896745 7.372685 4.995286 3.024256 4.181084 2.722648 2.404346 4.612125 5.616027 4.701906 4.350369 2.175016 5.410081 3.437772 4.100262 1.093887 4.994877 2.179413 6.124234 3.925094 5.942022 3.442013 5.130181 6.562130 5.467221 5.934525 5.800556 4.485310 4.373100 3.617592 0.000000 2.911139 6.160027 4.984037 8.119579 2.891041 7.975906 6.120627 4.587423 6.323691 6.719831 7.306218 7.571926 8.665634 3.442511 6.207976 2.172779 6.126543 3.924713 6.690488 3.435000 7.054974 1.092876 6.537042 2.174804 6.987112 7.009222 8.425961 8.008070 6.779110 9.417970 9.091264 8.726119 5.018632 7.056095 0.000000 6.160333 2.911548 8.116464 4.984097 7.977370 2.888996 6.120871 6.323656 4.587302 6.718361 7.305187 8.659242 7.590430 6.209353 3.441991 6.127970 2.172668 6.690759 3.923955 7.054634 3.434717 6.538184 1.092736 6.987898 2.174331 6.994739 9.411228 9.093315 8.708487 8.436356 8.042975 6.802351 7.056366 5.017829 6.802250 0.000000 C15H11Cl6O3P 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 0 471.85046099999977 AuxInfo=1/0/N:12,13,22,23,18,19,11,24,25,20,21,16,17,14,15,5,6,3,4,1,2,10,8,9,7/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(23,24)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.1,25.4/rA:36ClClClClClClP4OOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s7;s11;s11;s8;s9;s1s14;s2s15;s14;s15;s3s18;s4s19;s16;s17;s5s20s22;s6s21s23;s11;s12;s12;s12;s13;s13;s13;s18;s19;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1222316 0.1098009 0.0830853 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= 20100 NPrTT= 95817 LenC2= 15604 LenP2D= 44685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.07D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 289 289 289 289 290 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -3903.26207276278 -3902.86611133495 0.395961427834 -3903.27053522617 -0.404423891218 -3902.62046837220 0.650066853967 -3903.83045360976 -1.209985237559 -3903.83446705010 -0.004013440347 -3903.84081366542 -0.006346615311 -3903.84120777910 -0.000394113687 -3903.84128127434 -0.000073495234 -3903.84129201059 -0.000010736249 -3903.84150428738 -0.000212276794 -3903.84149774570 0.000006541677 -3903.84150734446 -0.000009598753 -3903.84150891405 -0.000001569599 -3903.84150928021 -0.000000366159 -3903.84150928577 -0.000000005553 -3903.84150928676 -0.000000000993 -3903.84150928660 0.000000000158 -3903.84150928671 -0.000000000106 -3903.84150929 19 3.891204339203e+03 -1.602025707931e+04 4.835350323048e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345838 IEndB= 345838 NGot= 939524096 MDV= 939302811 LenX= 939302811 LenY= 939194786 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.50D-14 1.00D-09 XBig12= 5.73D+02 8.72D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.50D-14 1.00D-09 XBig12= 1.73D+02 2.23D+00. 108 vectors produced by pass 2 Test12= 2.50D-14 1.00D-09 XBig12= 1.32D+00 1.31D-01. 108 vectors produced by pass 3 Test12= 2.50D-14 1.00D-09 XBig12= 3.16D-03 4.97D-03. 92 vectors produced by pass 4 Test12= 2.50D-14 1.00D-09 XBig12= 7.33D-07 6.32D-05. 25 vectors produced by pass 5 Test12= 2.50D-14 1.00D-09 XBig12= 1.27D-10 8.41D-07. 3 vectors produced by pass 6 Test12= 2.50D-14 1.00D-09 XBig12= 2.43D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 552 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.034 -0.199 311.264 -0.141 22.611 253.513 292.465 -0.436 561.569 -0.342 91.757 548.793 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5659.800S Fri Oct 6 05:16:21 2017 -100.72396 -100.72389 -100.72384 -100.72379 -100.72213 -100.72208 -76.52453 -18.83414 -18.83394 -18.77911 -10.01230 -10.01212 -9.99720 -9.99714 -9.99672 -9.99664 -9.99479 -9.99470 -9.96913 -9.95313 -9.95301 -9.94717 -9.94700 -9.92200 -9.92196 -9.20284 -9.20277 -9.20263 -9.20258 -9.20102 -9.20097 -7.02909 -7.02903 -7.02889 -7.02884 -7.02728 -7.02724 -7.01471 -7.01464 -7.01457 -7.01452 -7.01413 -7.01406 -7.01387 -7.01382 -7.01294 -7.01289 -7.01225 -7.01220 -6.49501 -4.71280 -4.71180 -4.70847 -1.01304 -0.98815 -0.91586 -0.85489 -0.85402 -0.81754 -0.81631 -0.79509 -0.79470 -0.77294 -0.76613 -0.76370 -0.70956 -0.70477 -0.68532 -0.67791 -0.65442 -0.63539 -0.60213 -0.59377 -0.56579 -0.56108 -0.53830 -0.52086 -0.48446 -0.48231 -0.47935 -0.46621 -0.46138 -0.43973 -0.43359 -0.43023 -0.41814 -0.41497 -0.41480 -0.40934 -0.40903 -0.39670 -0.38575 -0.38485 -0.37435 -0.37330 -0.37292 -0.37116 -0.36265 -0.34751 -0.34367 -0.34065 -0.33819 -0.33176 -0.32657 -0.31878 -0.31058 -0.30832 -0.29578 -0.29532 -0.28620 -0.28441 -0.28312 -0.27811 -0.27666 -0.27636 -0.27156 -0.26975 -0.25023 -0.24449 -0.23125 -0.22351 -0.09344 -0.07569 -0.07414 -0.06474 -0.06452 -0.06254 -0.05956 -0.03803 -0.02846 -0.02264 -0.00789 0.00605 0.00663 0.04684 0.06074 0.06552 0.08023 0.08764 0.09158 0.11940 0.12126 0.12257 0.13048 0.13073 0.14320 0.15195 0.15542 0.15835 0.16022 0.16341 0.17262 0.18116 0.18248 0.18548 0.19704 0.20379 0.21919 0.22080 0.24281 0.24748 0.25671 0.26059 0.26761 0.27933 0.28539 0.28874 0.30046 0.30835 0.30912 0.32223 0.32265 0.32615 0.33278 0.33568 0.33726 0.33992 0.34172 0.34760 0.35409 0.35732 0.35898 0.36447 0.36923 0.37060 0.37089 0.37605 0.38586 0.39209 0.39343 0.40490 0.40972 0.41652 0.42709 0.43116 0.45436 0.47043 0.48264 0.48976 0.49434 0.49587 0.49963 0.50893 0.52279 0.52985 0.54775 0.54945 0.56800 0.58149 0.59334 0.60908 0.61473 0.61571 0.62462 0.63569 0.63729 0.64134 0.64175 0.65114 0.66278 0.67364 0.68980 0.69272 0.70064 0.70430 0.70804 0.70953 0.71485 0.72377 0.74522 0.75274 0.76053 0.78313 0.78587 0.81574 0.83805 0.83974 0.85643 0.86443 0.87989 0.90124 0.90255 0.92116 0.92185 0.92965 0.93229 0.93972 0.95330 0.97024 0.98657 0.99385 0.99976 1.01543 1.02541 1.04420 1.05157 1.08823 1.09516 1.10786 1.10913 1.12314 1.14488 1.16934 1.17901 1.19491 1.19722 1.23055 1.24802 1.27576 1.31352 1.36731 1.39301 1.51101 1.72175 1.73397 4.70369 4.72391 4.80260 5.83717 5.83914 5.84031 5.84192 5.84542 5.87353 5.87543 5.87730 5.87768 5.88073 5.88650 5.88945 5.89562 5.90400 5.90424 5.90753 5.94287 5.94575 6.28332 8.69653 8.70111 8.82662 8.84163 8.89010 8.89877 22.20114 22.20519 22.46670 22.47334 22.48357 22.54761 22.55494 22.59651 22.60174 22.61264 22.61830 22.64166 22.64752 22.74347 22.74761 41.45816 41.52180 41.52389 166.65705 217.58567 217.59181 217.73300 217.75027 217.80403 217.81393 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 Cl Cl Cl Cl Cl Cl P O O O C C C C C C C C C C C C C C C H H H H H H H H H H H 0.003613 0.003522 0.009468 0.009352 0.008523 0.008350 1.196830 -0.516658 -0.515915 -0.598680 -0.391974 -0.646790 -0.646074 0.522024 0.522189 -0.345802 -0.346339 -0.265037 -0.264906 -0.071794 -0.072545 -0.184197 -0.183857 -0.104167 -0.104104 0.299386 0.231526 0.237204 0.256599 0.231650 0.237702 0.255681 0.326415 0.326584 0.286106 0.286113 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 23 24 25 Cl Cl Cl Cl Cl Cl P O O O C C C C C C C C C C C C C C C 0.003613 0.003522 0.009468 0.009352 0.008523 0.008350 1.196830 -0.516658 -0.515915 -0.598680 -0.092588 0.078539 0.078959 0.522024 0.522189 -0.345802 -0.346339 0.061378 0.061678 -0.071794 -0.072545 0.101909 0.102256 -0.104167 -0.104104 0.00000 -7.79163785e-03 2.01544905e+00 2.80112114e-01 2.01034230e+02 -1.99362584e-01 3.11264350e+02 -1.40983374e-01 2.26105652e+01 2.53513209e+02 -7.9393 -6.5206 -0.0017 0.0021 0.0022 3.7801 5.2821 9.1824 20.1261 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.1017 8.9880 20.1249 26.4624 34.4506 50.7525 53.5655 59.8651 74.5043 93.0738 122.2264 147.3835 147.5136 162.4999 167.5764 183.7699 184.1562 188.7755 201.4588 209.4342 211.5347 222.9089 230.4588 247.3788 264.2038 271.1440 311.7301 312.7846 351.2425 352.0714 361.5365 380.6711 404.8698 414.6836 435.3101 447.8151 451.1873 491.4101 494.3734 513.6790 523.1182 593.2426 602.2957 624.4354 628.5702 629.2586 656.7664 661.5398 694.1283 695.3049 752.8992 753.5969 853.0163 854.7140 879.7855 881.6395 885.8072 887.1144 894.7692 933.9094 964.5332 1007.6190 1031.4862 1037.8399 1085.2344 1111.8406 1115.7827 1116.1643 1171.4885 1213.1654 1220.8619 1238.6440 1240.5414 1272.7862 1290.1129 1322.6803 1325.9010 1360.2310 1361.6113 1387.7510 1406.5751 1440.3551 1447.1129 1465.0663 1471.8581 1479.4358 1489.5494 1555.4988 1556.7791 1575.9269 1578.8627 2992.7247 2993.9105 3044.7882 3087.7081 3092.7022 3102.7844 3106.0686 3167.7844 3168.6560 3180.6218 3181.8253 20.1175 19.4875 15.9104 4.9846 3.6461 5.6848 14.3091 21.0732 6.4837 8.4612 10.6373 8.6567 10.7325 18.9572 7.0472 19.3141 10.9106 9.0875 1.0550 9.3086 5.7157 3.7886 7.2519 1.4761 4.3865 8.9323 21.7508 23.8205 12.5831 5.0828 5.7756 9.0383 11.8668 4.5836 5.6713 3.2506 3.6788 7.5443 12.3224 5.0359 7.2339 8.4208 11.0011 9.1295 6.1585 9.2987 7.9389 7.5162 3.6245 3.7086 11.6493 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