Gaussian 09 GINC-KIMIK2064 CBGUSER 000099635 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 268.22409999999985 0 1 AuxInfo=1/0/N:13,12,22,19,18,21,20,15,14,17,16,10,5,4,8,6,9,7,3,11,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:40OC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;s7;s3;s1s9s10;s4;s5;s6;s8;s7;s9;s14;s15s18;s16;s17s20;s1;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5511.inp" -scrdir="/scratch/" chk=000099635.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000099635 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 12 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 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 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 R42 R43 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 22 11 22 3 4 7 5 10 6 12 8 13 8 14 9 16 15 11 17 11 23 24 25 26 27 28 29 18 30 19 31 20 32 21 33 19 34 35 21 36 37 38 39 40 1.3672 1.424 1.4166 1.4185 1.4409 1.4059 1.3975 1.408 1.5021 1.4013 1.5069 1.4065 1.4056 1.4194 1.4177 1.4055 1.3965 1.4055 1.3908 1.0855 1.0958 1.0958 1.0833 1.0907 1.0947 1.0947 1.3951 1.0791 1.3947 1.0836 1.3977 1.0693 1.3913 1.0878 1.3908 1.0864 1.0862 1.386 1.0865 1.0857 1.0935 1.0946 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 11 3 3 4 2 2 5 2 2 6 3 3 8 4 4 8 2 2 9 5 5 6 7 7 11 3 3 11 1 1 9 4 4 4 24 24 25 5 5 5 27 27 28 6 6 18 8 8 19 7 7 20 9 9 21 14 14 19 15 15 18 16 16 21 17 17 20 1 1 1 38 38 39 1 2 2 2 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 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 22 22 22 22 4 7 7 5 10 10 6 12 12 8 13 13 8 14 14 9 16 16 6 15 15 11 17 17 11 23 23 9 10 10 24 25 26 25 26 26 27 28 29 28 29 29 18 30 30 19 31 31 20 32 32 21 33 33 19 34 34 18 35 35 21 36 36 20 37 37 38 39 40 39 40 40 116.8544 116.6355 119.1845 124.18 120.6558 119.9356 119.4086 122.9341 123.361 113.7048 121.7077 119.6452 118.647 119.1592 121.6666 119.1742 119.2179 124.2016 116.5806 118.9076 121.6397 119.4527 119.9168 120.6474 119.4358 120.9346 123.1171 115.9252 121.6778 117.5114 120.8108 109.0174 109.0813 121.5166 115.3887 100.8441 101.0794 115.0041 110.2266 111.9609 108.6854 101.058 109.4848 120.8116 127.1973 111.991 120.7011 124.0943 115.1747 122.2137 128.3611 109.4251 121.0195 121.5646 117.4141 119.9392 120.1529 119.9077 119.9211 120.0742 120.003 119.9837 120.1206 119.8957 119.555 120.1922 120.2527 108.2521 111.3188 110.2632 108.5581 108.5272 109.8474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 22 22 11 11 11 4 4 7 7 3 3 7 7 3 3 4 4 2 2 10 10 2 2 5 5 2 2 12 12 2 2 2 6 6 6 3 3 13 13 3 3 3 8 8 8 4 4 14 14 4 4 8 8 2 2 16 16 2 2 9 9 5 5 6 6 7 7 17 17 7 7 11 11 3 3 23 23 6 6 30 30 8 8 31 31 7 7 32 32 9 9 33 33 14 14 34 34 16 16 36 36 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 11 11 22 22 22 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 10 10 10 10 6 6 6 6 12 12 12 12 12 12 8 8 8 8 13 13 13 13 13 13 8 8 8 8 14 14 14 14 9 9 9 9 16 16 16 16 15 15 15 15 11 11 11 11 17 17 17 17 11 11 11 11 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21 21 9 10 38 39 40 5 10 5 10 6 12 6 12 9 16 9 16 8 13 8 13 11 23 11 23 8 14 8 14 24 25 26 24 25 26 6 15 6 15 27 28 29 27 28 29 5 15 5 15 18 30 18 30 11 17 11 17 20 32 20 32 19 31 19 31 1 10 1 10 21 33 21 33 1 9 1 9 19 34 19 34 18 35 18 35 21 36 21 36 20 37 20 37 15 35 15 35 17 37 17 37 -89.9927 89.9276 174.4591 55.2205 -66.9591 -0.0011 -179.9981 179.9974 0.0004 -0.0012 179.9191 -179.9995 -0.0792 0.0046 179.9904 -179.9971 -0.0112 0.0063 -179.9636 -179.9967 0.0334 -0.0002 -178.1756 -179.9973 1.8274 -0.0017 -179.9913 -179.929 0.0814 -63.126 63.6796 -179.5354 116.801 -116.3934 0.3915 -0.0092 179.9949 179.9611 -0.0348 154.3975 -82.3326 39.7988 -25.5733 97.6965 -140.1721 0.0068 -179.9972 179.9966 -0.0074 179.9974 0.1482 0.0078 -179.8414 -0.0098 179.9919 -179.9967 0.005 -179.9966 -0.1458 -0.0104 179.8404 -179.9996 -2.086 0.0045 177.9182 179.9278 0.0101 -0.0739 -179.9915 0.0033 179.5028 -179.9951 -0.4956 -179.926 -0.005 -1.6253 178.2957 -0.0052 -179.8709 179.8652 -0.0005 -0.0019 179.5398 -178.0929 1.4489 0.0076 179.9962 -179.8683 0.1203 -0.0064 179.8895 -179.526 0.3699 0.0022 -179.5399 179.8683 0.3262 0.001 -179.8948 -179.9876 0.1166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 240 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= 12640 LenP2D= 40825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.73D-05 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00273 0.00447 0.00662 0.01123 0.01215 0.01513 0.01615 0.01766 0.01899 0.01941 0.01993 0.02024 0.02053 0.02074 0.02090 0.02095 0.02114 0.02133 0.02163 0.02170 0.02173 0.02183 0.02197 0.02230 0.02237 0.02254 0.02355 0.02462 0.02911 0.04684 0.06822 0.07037 0.07207 0.07485 0.10162 0.10672 0.12824 0.14996 0.15668 0.15744 0.15856 0.15912 0.15977 0.15981 0.15989 0.16001 0.16007 0.16011 0.16068 0.16091 0.16136 0.16233 0.16321 0.16529 0.21818 0.21972 0.22075 0.22409 0.23014 0.23403 0.24173 0.24328 0.24606 0.24747 0.24819 0.25197 0.25721 0.27699 0.31261 0.32112 0.32920 0.33498 0.34153 0.34279 0.34311 0.34355 0.34408 0.34471 0.34586 0.35091 0.35204 0.35236 0.35248 0.35271 0.35329 0.35383 0.35568 0.36187 0.36630 0.37113 0.37335 0.39017 0.39765 0.40615 0.40843 0.41411 0.41974 0.43088 0.43502 0.44214 0.44909 0.45547 0.45728 0.45943 0.46235 0.46572 0.46888 0.47581 0.48732 0.50289 0.55533 0.68621 1.12853 RFO step: Lambda=-2.97764135D-09. 1 2 0.00032387 0.00000015 0.00000014 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.68343 2.79037 2.76492 2.69080 2.79884 2.68862 2.74220 2.72167 2.88173 2.70944 2.87660 2.75651 2.72275 2.72639 2.70245 2.72418 2.74901 2.69245 2.59770 2.06412 2.09447 2.07894 2.08657 2.07587 2.09220 2.08936 2.63300 2.06610 2.63228 2.06562 2.65595 2.06094 2.64927 2.06815 2.70229 2.07031 2.07040 2.68177 2.07043 2.06985 2.08030 2.09326 2.09260 1.98813 2.06896 2.05000 2.16416 2.12374 2.07085 2.08678 2.08036 2.14458 2.05491 2.07775 2.07993 2.12538 2.11102 2.10851 2.06345 2.09588 2.14992 2.03378 2.08056 2.14096 2.06096 2.07102 2.10899 2.09986 2.12988 2.09549 2.05728 2.08136 2.08482 2.11184 1.98029 1.94555 1.91577 1.88196 1.86632 1.86898 1.96844 1.93951 1.94524 1.86373 1.87152 1.87024 2.12841 2.08219 2.07207 2.12817 2.08845 2.06653 2.12986 2.08902 2.06268 2.10847 2.06437 2.10880 2.09134 2.09823 2.09356 2.09392 2.09611 2.09315 2.10175 2.08630 2.09481 2.07964 2.10196 2.10057 1.84572 1.94467 1.92827 1.91911 1.91908 1.90641 -1.47358 1.77592 3.10903 1.02429 -1.09828 -0.19345 2.88314 2.95939 -0.24721 0.22424 -2.82766 -2.92939 0.30190 0.26422 -2.78300 -2.86545 0.37050 0.02215 -3.13592 -3.05386 0.07126 0.05055 -3.05539 3.12854 0.02260 -0.09392 3.02477 2.96257 -0.20192 -1.81161 0.31705 2.38486 1.41844 -2.73609 -0.66827 0.11194 -3.07081 -3.01272 0.08771 3.07064 -1.12039 0.96437 -0.08790 2.00425 -2.19418 -0.07818 3.10269 3.08574 -0.01658 -3.10261 0.00381 0.01669 3.12311 -0.08336 -3.13774 2.96998 -0.08440 3.13222 0.05305 0.08188 -2.99729 -3.09343 0.05688 0.00744 -3.12544 3.12871 -0.12251 -0.09963 2.93234 0.02530 3.10783 -3.02765 0.05489 -3.11092 0.14052 -0.00423 -3.03598 -0.00683 3.12331 -3.11344 0.01669 0.00256 -3.13408 3.13554 -0.00110 -0.01933 -3.13366 3.06073 -0.05359 0.04051 3.13371 -3.04051 0.05268 -0.00306 3.13359 -3.13323 0.00342 -0.04392 -3.13715 3.07028 -0.02296 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00010 0.00004 0.00005 0.00004 0.00005 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00003 0.00005 0.00005 0.00005 0.00003 0.00004 0.00000 -0.00003 0.00001 -0.00002 -0.00003 -0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00004 -0.00002 0.00004 -0.00007 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00007 0.00007 -0.00011 -0.00011 -0.00010 0.00003 -0.00004 0.00001 -0.00005 -0.00010 -0.00004 -0.00009 -0.00002 0.00007 0.00007 0.00005 0.00006 0.00013 0.00012 0.00019 0.00018 -0.00001 0.00006 -0.00007 0.00000 0.00003 0.00004 -0.00003 -0.00002 -0.00011 -0.00011 -0.00013 -0.00004 -0.00005 -0.00007 -0.00020 -0.00026 -0.00019 -0.00025 -0.00123 -0.00116 -0.00113 -0.00124 -0.00116 -0.00113 0.00013 0.00018 0.00012 0.00017 -0.00011 -0.00011 -0.00010 -0.00010 -0.00003 0.00002 -0.00003 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00006 -0.00015 -0.00012 -0.00021 -0.00004 -0.00004 -0.00008 -0.00008 0.00000 -0.00003 0.00004 0.00002 0.00006 0.00006 -0.00001 -0.00001 -0.00003 0.00000 -0.00003 -0.00001 -0.00001 -0.00003 0.00008 0.00006 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00009 0.00011 0.00006 0.00009 0.00000 0.00000 0.00000 0.00000 2.68340 2.79033 2.76491 2.69079 2.79885 2.68861 2.74221 2.72168 2.88173 2.70946 2.87660 2.75649 2.72276 2.72638 2.70245 2.72419 2.74904 2.69245 2.59769 2.06412 2.09447 2.07894 2.08657 2.07587 2.09221 2.08935 2.63300 2.06610 2.63228 2.06562 2.65595 2.06094 2.64927 2.06815 2.70229 2.07031 2.07040 2.68176 2.07043 2.06985 2.08030 2.09327 2.09260 1.98816 2.06897 2.04999 2.16416 2.12374 2.07085 2.08677 2.08037 2.14460 2.05488 2.07775 2.07994 2.12538 2.11102 2.10849 2.06346 2.09588 2.14992 2.03378 2.08057 2.14096 2.06095 2.07102 2.10899 2.09986 2.12989 2.09548 2.05729 2.08137 2.08482 2.11183 1.98029 1.94554 1.91578 1.88196 1.86634 1.86896 1.96843 1.93955 1.94522 1.86377 1.87145 1.87026 2.12841 2.08217 2.07208 2.12818 2.08845 2.06652 2.12987 2.08903 2.06266 2.10848 2.06438 2.10879 2.09133 2.09824 2.09356 2.09392 2.09611 2.09314 2.10174 2.08630 2.09482 2.07964 2.10195 2.10057 1.84573 1.94469 1.92827 1.91910 1.91907 1.90638 -1.47351 1.77599 3.10892 1.02418 -1.09838 -0.19342 2.88310 2.95940 -0.24726 0.22414 -2.82770 -2.92948 0.30187 0.26429 -2.78293 -2.86540 0.37056 0.02228 -3.13580 -3.05366 0.07144 0.05053 -3.05533 3.12847 0.02260 -0.09389 3.02480 2.96254 -0.20194 -1.81172 0.31694 2.38473 1.41840 -2.73614 -0.66834 0.11174 -3.07107 -3.01291 0.08746 3.06941 -1.12155 0.96324 -0.08915 2.00308 -2.19531 -0.07805 3.10287 3.08586 -0.01640 -3.10273 0.00370 0.01658 3.12301 -0.08338 -3.13772 2.96995 -0.08438 3.13220 0.05304 0.08186 -2.99730 -3.09349 0.05673 0.00732 -3.12565 3.12867 -0.12255 -0.09971 2.93226 0.02530 3.10780 -3.02760 0.05490 -3.11086 0.14058 -0.00424 -3.03599 -0.00685 3.12331 -3.11348 0.01668 0.00254 -3.13412 3.13562 -0.00104 -0.01932 -3.13365 3.06074 -0.05359 0.04050 3.13370 -3.04049 0.05271 -0.00297 3.13369 -3.13316 0.00350 -0.04391 -3.13715 3.07028 -0.02296 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.003085 0.000324 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.560757e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 22 11 22 3 4 7 5 10 6 12 8 13 8 14 9 16 15 11 17 11 23 24 25 26 27 28 29 18 30 19 31 20 32 21 33 19 34 35 21 36 37 38 39 40 1.42 1.4766 1.4631 1.4239 1.4811 1.4228 1.4511 1.4402 1.5249 1.4338 1.5222 1.4587 1.4408 1.4427 1.4301 1.4416 1.4547 1.4248 1.3746 1.0923 1.1083 1.1001 1.1042 1.0985 1.1071 1.1056 1.3933 1.0933 1.3929 1.0931 1.4055 1.0906 1.4019 1.0944 1.43 1.0956 1.0956 1.4191 1.0956 1.0953 1.1008 1.1077 1.1074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 11 3 3 4 2 2 5 2 2 6 3 3 8 4 4 8 2 2 9 5 5 6 7 7 11 3 3 11 1 1 9 4 4 4 24 24 25 5 5 5 27 27 28 6 6 18 8 8 19 7 7 20 9 9 21 14 14 19 15 15 18 16 16 21 17 17 20 1 1 1 38 38 39 1 2 2 2 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 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 22 22 22 22 4 7 7 5 10 10 6 12 12 8 13 13 8 14 14 9 16 16 6 15 15 11 17 17 11 23 23 9 10 10 24 25 26 25 26 26 27 28 29 28 29 29 18 30 30 19 31 31 20 32 32 21 33 33 19 34 34 18 35 35 21 36 36 20 37 37 38 39 40 39 40 40 113.9114 118.5428 117.4565 123.9973 121.6813 118.6508 119.5639 119.1959 122.8756 117.7376 119.0463 119.1713 121.7755 120.9523 120.8084 118.2267 120.0851 123.1815 116.5269 119.2074 122.6679 118.0843 118.6605 120.836 120.3133 122.0334 120.0627 117.8737 119.2532 119.4512 120.9998 113.4624 111.4717 109.7657 107.8285 106.9321 107.0847 112.7831 111.126 111.4538 106.7839 107.2301 107.1571 121.9488 119.3006 118.7207 121.9353 119.6593 118.4035 122.0322 119.6919 118.1826 120.8067 118.2798 120.8255 119.8248 120.2196 119.9524 119.9728 120.0981 119.9285 120.4212 119.5364 120.024 119.1545 120.4332 120.3537 105.7519 111.4212 110.4815 109.957 109.955 109.2292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 22 22 11 11 11 4 4 7 7 3 3 7 7 3 3 4 4 2 2 10 10 2 2 5 5 2 2 12 12 2 2 2 6 6 6 3 3 13 13 3 3 3 8 8 8 4 4 14 14 4 4 8 8 2 2 16 16 2 2 9 9 5 5 6 6 7 7 17 17 7 7 11 11 3 3 23 23 6 6 30 30 8 8 31 31 7 7 32 32 9 9 33 33 14 14 34 34 16 16 36 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 11 11 22 22 22 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 10 10 10 10 6 6 6 6 12 12 12 12 12 12 8 8 8 8 13 13 13 13 13 13 8 8 8 8 14 14 14 14 9 9 9 9 16 16 16 16 15 15 15 15 11 11 11 11 17 17 17 17 11 11 11 11 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21 9 10 38 39 40 5 10 5 10 6 12 6 12 9 16 9 16 8 13 8 13 11 23 11 23 8 14 8 14 24 25 26 24 25 26 6 15 6 15 27 28 29 27 28 29 5 15 5 15 18 30 18 30 11 17 11 17 20 32 20 32 19 31 19 31 1 10 1 10 21 33 21 33 1 9 1 9 19 34 19 34 18 35 18 35 21 36 21 36 20 37 20 37 15 35 15 35 17 37 17 -84.4298 101.753 178.134 58.6876 -62.9267 -11.0837 165.1917 169.5607 -14.1639 12.8481 -162.013 -167.8416 17.2973 15.139 -159.4544 -164.1783 21.2283 1.2692 -179.6752 -174.973 4.0826 2.8961 -175.0612 179.2522 1.2949 -5.3815 173.3063 169.7429 -11.5693 -103.7978 18.1656 136.6424 81.2705 -156.7661 -38.2893 6.4139 -175.9445 -172.6162 5.0254 175.9347 -64.1939 55.2541 -5.0364 114.835 -125.717 -4.4791 177.7711 176.8 -0.9497 -177.7666 0.2181 0.9561 178.9408 -4.776 -179.7791 170.1675 -4.8356 179.4629 3.0398 4.6911 -171.732 -177.2403 3.259 0.4264 -179.0743 179.2619 -7.0194 -5.7081 168.0106 1.4493 178.0654 -173.4714 3.1447 -178.2425 8.051 -0.2424 -173.9489 -0.3911 178.9525 -178.3872 0.9565 0.1464 -179.5697 179.6531 -0.063 -1.1078 -179.5454 175.3671 -3.0706 2.3212 179.5483 -174.2085 3.0186 -0.1754 179.5412 -179.5208 0.1958 -2.5162 -179.7455 175.9139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.22409999999985 AuxInfo=1/0/N:13,12,22,19,18,21,20,15,14,17,16,10,5,4,8,6,9,7,3,11,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:40OC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;s7;s3;s1s9s10;s4;s5;s6;s8;s7;s9;s14;s15s18;s16;s17s20;s1;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.185712 0.000000 3.650466 1.416576 0.000000 5.600315 1.418463 2.412545 0.000000 4.777574 2.452341 1.405858 2.769929 0.000000 6.407763 2.483218 2.820320 1.408050 2.418126 0.000000 3.700731 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6.001543 6.973567 7.125594 2.470210 4.324222 6.822280 10.607154 0.000000 9.574168 6.230808 5.916906 5.402138 4.681843 3.962585 7.680953 3.468557 8.648765 7.162029 8.378189 6.251865 5.039265 3.432898 2.161318 8.366490 10.024365 2.192842 1.095608 9.766130 10.531828 10.278812 7.287832 6.487814 7.256713 5.971440 4.333953 5.696102 5.790210 4.327157 2.462364 7.927447 10.773825 2.523606 0.000000 6.186502 4.725686 5.940829 5.144115 7.174171 6.517077 3.464363 7.415644 3.918274 6.166986 5.364224 4.659154 8.439229 7.263413 8.768916 2.166556 3.426351 8.609601 9.292172 1.095625 2.184099 6.740654 7.220644 4.475957 3.962189 5.613016 9.314074 8.768997 8.444117 6.917757 9.532496 2.461205 4.341649 9.264119 10.363616 0.000000 4.911541 5.458660 6.247380 6.384556 7.648488 7.759744 3.977972 8.316137 3.452213 5.872044 4.666233 6.303699 8.607841 8.809192 9.739696 3.443646 2.172730 10.122538 10.544840 2.187382 1.095318 5.281609 6.756778 6.454014 5.495559 7.244446 9.629937 8.725123 8.440260 8.688227 10.310331 4.325106 2.518046 10.935473 11.619027 2.520941 0.000000 2.067554 6.082298 5.569138 7.404636 6.607825 8.230965 5.501296 7.902653 4.151810 4.223490 3.329307 8.190020 6.590324 9.627147 9.085711 6.516964 4.102302 10.571179 10.324374 6.480193 5.393026 1.100848 4.155667 8.959859 7.650785 8.820619 7.636623 6.051628 6.350501 10.067635 9.134609 7.547527 3.341077 11.618021 11.219279 7.485000 5.748524 0.000000 2.145254 5.001886 4.872626 6.220198 6.085592 7.227445 4.261676 7.192545 3.035168 3.818330 2.718938 6.767354 6.464840 8.548752 8.498116 5.149129 2.958086 9.626722 9.603170 5.101363 4.127327 1.107708 4.180674 7.552791 6.100192 7.375048 7.536941 6.012708 6.438101 8.839786 8.755701 6.169992 2.510718 10.617399 10.579373 6.085958 4.581418 1.808672 0.000000 2.133276 5.026479 4.421274 6.213680 5.328639 6.907922 4.794734 6.553627 3.734906 3.239400 2.736292 7.051534 5.353823 8.261715 7.692075 5.998092 4.225981 9.146174 8.889957 6.307050 5.535045 1.107356 3.172437 7.945600 6.605955 7.532629 6.365906 4.688917 5.377680 8.746156 7.770477 6.912404 3.894419 10.178700 9.769322 7.366497 6.159322 1.808360 1.805886 0.000000 0.5166573 0.1995798 0.1498273 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= 248 248 248 249 249 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 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 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 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 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 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= 12580 LenP2D= 40467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 9.64D-05 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= 248 248 249 249 249 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -884.698813063539 -884.820444682958 -0.121631619420 -884.992678445566 -0.172233762608 -884.989168561337 0.003509884229 -885.027208802209 -0.038040240872 -885.029020713320 -0.001811911111 -885.029333333276 -0.000312619956 -885.029372579844 -0.000039246569 -885.029378519215 -0.000005939371 -885.029388069975 -0.000009550760 -885.029397618357 -0.000009548382 -885.029374278900 0.000023339458 -885.029350255717 0.000024023183 -885.029344961624 0.000005294093 -885.029342101970 0.000002859653 -885.029336584625 0.000005517345 -885.029485652370 -0.000149067745 -885.029502333927 -0.000016681557 -885.029502327396 0.000000006531 -885.029502338563 -0.000000011167 -885.029502339651 -0.000000001088 -885.029502339829 -0.000000000178 -885.029502339874 -0.000000000045 -885.029502339846 0.000000000028 -885.029502339862 -0.000000000016 -885.029502340 25 8.822350902474e+02 -5.431001951342e+03 1.977242919278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 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. -2.48599258e-02 9.19160067e-02 -6.71079089e-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 6 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 0.023747581 -0.010361476 0.027154121 -0.018790166 0.025072270 -0.002315822 -0.023350808 -0.009613768 0.001175344 -0.002556535 0.023286966 -0.001022854 -0.001622061 -0.021483493 0.005308789 0.009958620 0.013299107 -0.000749453 -0.004178775 0.016964187 -0.000718655 0.001883368 -0.020135973 0.001452077 0.017282022 0.019272830 0.000121176 0.041359840 -0.010352872 -0.000056675 -0.047002657 -0.029090449 -0.003344296 0.010774954 0.012157326 -0.000091529 0.003737136 -0.006041300 0.008584019 -0.039760480 0.004861933 -0.001441607 -0.033957689 -0.001331790 -0.003155725 0.018941559 0.014598351 -0.000412896 0.017000388 0.005405800 -0.000187473 0.005211028 0.020513002 -0.000604046 -0.001399881 -0.026025425 0.001306723 -0.006423788 0.004881562 -0.000520792 0.018646290 -0.007772989 0.000645402 0.007647956 -0.007450107 -0.013285801 -0.003015206 -0.003331472 0.000928726 0.012987163 0.005787859 -0.001271953 0.012749818 0.006040258 0.001145604 -0.017489280 -0.009401265 -0.000044311 -0.009587387 0.003153065 -0.002946145 0.001069203 -0.007030422 -0.005321087 0.009395941 -0.002437814 -0.001017725 0.010462898 0.006304267 -0.000040959 0.005412732 -0.006539495 0.000994906 -0.014968582 -0.003093354 -0.000169816 -0.000871329 -0.007571942 0.001581459 -0.004312011 0.004763705 -0.000358838 -0.005710449 -0.003530416 0.000083064 -0.000535369 0.006269970 -0.000318583 0.007083344 0.001194095 0.000211080 0.003839678 -0.002891485 0.003450582 0.002022123 0.005940713 -0.007604538 -0.005681189 -0.004279961 -0.007141491 0.047002657 0.012450223 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -885.072327801865 -885.072314895839 0.000012906025 -885.072316500371 -0.000001604531 -885.072425599549 -0.000109099178 -885.072433058755 -0.000007459206 -885.072430135329 0.000002923426 -885.072433257820 -0.000003122491 -885.072433374676 -0.000000116856 -885.072433374875 -0.000000000199 -885.072433374915 -0.000000000040 -885.072433374925 -0.000000000010 -885.072433375 11 8.804681719190e+02 -5.371261588506e+03 1.948417145658e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.775271 -9.954932 -9.943504 -9.921362 -9.917915 -9.916968 -9.916454 -9.914657 -9.914392 -9.913973 -9.912463 -9.906724 -9.906316 -9.904702 -9.904287 -9.904103 -9.903943 -9.902733 -9.901867 -9.899946 -9.891769 -9.891133 -0.950121 -0.803911 -0.783169 -0.754284 -0.731201 -0.719420 -0.689572 -0.675373 -0.658162 -0.655123 -0.651508 -0.623861 -0.592640 -0.573024 -0.562915 -0.547808 -0.533272 -0.505848 -0.493513 -0.467276 -0.460579 -0.447426 -0.434713 -0.425342 -0.409995 -0.402789 -0.397386 -0.390525 -0.389101 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.77527 -9.95493 -9.94350 -9.92136 -9.91792 -9.91697 -9.91645 -9.91466 -9.91439 -9.91397 -9.91246 -9.90672 -9.90632 -9.90470 -9.90429 -9.90410 -9.90394 -9.90273 -9.90187 -9.89995 -9.89177 -9.89113 -0.95012 -0.80391 -0.78317 -0.75428 -0.73120 -0.71942 -0.68957 -0.67537 -0.65816 -0.65512 -0.65151 -0.62386 -0.59264 -0.57302 -0.56292 -0.54781 -0.53327 -0.50585 -0.49351 -0.46728 -0.46058 -0.44743 -0.43471 -0.42534 -0.41000 -0.40279 -0.39739 -0.39053 -0.38910 -0.38349 -0.38197 -0.37301 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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 C 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 0.85942 0.94052 0.91596 1.15211 1.22479 1.04983 0.32850 0.38767 0.29747 1.17433 0.81370 0.74320 0.52461 0.90375 0.90616 0.79039 -0.04382 -0.13314 0.20167 1.17433 0.81375 0.74634 0.49684 0.92014 0.90483 0.78395 -0.09340 -0.35057 0.21396 1.17437 0.81376 0.74666 0.45367 0.91356 0.88117 0.77915 0.06874 -0.02251 0.16759 1.17436 0.81377 0.74765 0.44945 0.91632 0.89167 0.77146 0.12654 -0.06069 0.22324 1.17434 0.81375 0.74846 0.48894 0.91888 0.90097 0.78527 -0.06237 -0.20658 0.18825 1.17435 0.81373 0.74714 0.50254 0.90342 0.91488 0.77956 -0.12500 -0.07437 0.20706 1.17435 0.81374 0.74964 0.48840 0.92044 0.90499 0.77957 -0.05412 -0.27645 0.19552 1.17433 0.81375 0.75062 0.47127 0.92631 0.90629 0.78267 -0.19593 -0.12041 0.22002 1.17431 0.81386 0.74437 0.60153 0.91618 0.94418 0.77857 0.20714 0.21670 0.26012 1.17441 0.81375 0.76223 0.37337 0.85602 0.86046 0.81958 0.10694 -0.03758 0.19868 1.17418 0.81423 0.71948 0.75560 0.94726 0.87805 0.90849 0.29241 0.16552 0.22482 1.17416 0.81426 0.71997 0.73413 0.94039 0.87475 0.92288 0.26173 0.16546 0.21890 1.17436 0.81397 0.75114 0.56087 0.91896 0.93215 0.76616 0.02925 0.19181 0.26113 1.17436 0.81397 0.75153 0.54754 0.91374 0.93423 0.76833 0.07992 0.21136 0.24689 1.17437 0.81395 0.75238 0.55591 0.94075 0.91269 0.76422 0.10552 0.11867 0.23246 1.17436 0.81399 0.75048 0.56674 0.92501 0.93580 0.75826 0.13671 0.10501 0.24175 1.17440 0.81410 0.75272 0.54184 0.93519 0.90984 0.76292 0.09540 0.04866 0.23655 1.17440 0.81411 0.75316 0.53733 0.93882 0.90537 0.76332 0.13286 0.00871 0.23789 1.17440 0.81411 0.75299 0.53603 0.91664 0.92958 0.76250 -0.01674 0.15404 0.24579 1.17440 0.81412 0.75288 0.54646 0.93555 0.91596 0.75685 0.12697 -0.00289 0.23922 1.17439 0.81430 0.74683 0.69008 0.93090 0.96126 0.73061 0.19504 0.19832 0.08434 0.51458 0.21389 0.50827 0.26717 0.51153 0.21585 0.51120 0.25006 0.51628 0.24660 0.50798 0.25614 0.50868 0.24901 0.51954 0.23102 0.51961 0.25358 0.52053 0.21258 0.51421 0.21652 0.51643 0.25644 0.51642 0.25647 0.51640 0.25558 0.51624 0.25245 0.51371 0.25217 0.51279 0.26063 0.51267 0.26423 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 C 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 -0.288595 0.119157 0.389838 0.023829 -0.053767 0.250083 0.156685 0.303928 0.271092 -0.656959 0.072124 -0.880057 -0.826634 -0.399823 -0.441875 -0.370902 -0.408113 -0.271626 -0.265978 -0.269340 -0.259513 -0.526067 0.271528 0.224553 0.272623 0.238735 0.237119 0.235877 0.242305 0.249445 0.226815 0.266886 0.269264 0.227126 0.227112 0.228020 0.231307 0.234117 0.226578 0.223103 0.00000 -3.75689717e-02 1.53962612e-01 -6.27556329e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0955 0.3913 -1.5951 1.6452 -114.2976 -113.8904 -133.1224 1.6378 -6.3168 3.5811 6.1392 6.5464 -12.6856 1.6378 -6.3168 3.5811 3.4601 19.4550 -8.6771 -7.7005 6.8135 -16.9819 12.7713 -6.1351 -6.5107 31.7523 -5988.2284 -2500.7469 -358.7153 27.9289 -51.6695 60.6081 26.8991 39.0010 -23.1922 -1421.2453 -1252.7979 -494.9542 51.8282 -11.0351 -18.7361 0 -885.0724334 9.719E-9 4.954E-6 4.5643405,4.8670569,-9.4313974,1.2176828,-4.6964209,2.6624495 C01 [X(C21H18O1)] -0.037569 0.1539626 -0.6275563 @ -0.000002347 0.000005760 -0.000015172 -0.000007815 -0.000006287 0.000000579 -0.000004516 0.000006173 0.000000344 0.000007248 -0.000000679 0.000000456 0.000006649 -0.000003156 -0.000000841 -0.000003011 -0.000004978 -0.000001058 0.000006996 -0.000000673 0.000003090 0.000003648 0.000005595 -0.000002013 0.000000025 0.000017934 0.000000072 0.000006372 -0.000000433 0.000001459 0.000003297 -0.000020203 0.000004375 -0.000013587 0.000002571 -0.000001901 0.000000815 0.000000300 -0.000003013 -0.000006925 -0.000000529 -0.000002488 -0.000004198 0.000002606 -0.000001163 -0.000000243 0.000001317 -0.000000103 -0.000003051 -0.000000076 -0.000000817 0.000001670 -0.000000327 -0.000004180 0.000001672 -0.000003321 -0.000001889 0.000003678 -0.000001646 -0.000001023 -0.000003832 0.000005728 0.000003696 -0.000003122 0.000000061 0.000026243 -0.000000800 0.000000770 0.000005384 -0.000001859 -0.000004358 -0.000004637 -0.000002411 -0.000001145 -0.000003175 0.000004405 -0.000001571 -0.000004011 0.000004262 -0.000000544 0.000003139 0.000001080 -0.000000664 0.000003630 0.000000495 0.000000706 0.000002280 0.000000944 -0.000003844 -0.000002910 0.000000100 0.000000373 -0.000003527 0.000003223 -0.000000002 -0.000002022 -0.000000386 0.000003440 0.000004159 -0.000000763 -0.000003662 -0.000003830 0.000000250 -0.000001074 -0.000003177 -0.000002848 0.000001320 -0.000000791 -0.000001948 0.000002057 -0.000000388 0.000002155 0.000002110 0.000002879 0.000001643 0.000000165 0.000000013 0.000003036 0.000000182 0.000002332 268.22409999999985 AuxInfo=1/0/N:13,12,22,19,18,21,20,15,14,17,16,10,5,4,8,6,9,7,3,11,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:40OC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;s7;s3;s1s9s10;s4;s5;s6;s8;s7;s9;s14;s15s18;s16;s17s20;s1;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000099635 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C21H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.22409999999985 0 1 AuxInfo=1/0/N:13,12,22,19,18,21,20,15,14,17,16,10,5,4,8,6,9,7,3,11,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:40OC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;s7;s3;s1s9s10;s4;s5;s6;s8;s7;s9;s14;s15s18;s16;s17s20;s1;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7519.inp" -scrdir="/scratch/" chk=000099635-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000099635 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 12 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 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 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| 0.000075 0.000021 0.008186 0.001962 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.989372e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1657.3038630909 256 600 256 76 76 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 0 268.22409999999985 AuxInfo=1/0/N:13,12,22,19,18,21,20,15,14,17,16,10,5,4,8,6,9,7,3,11,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:40OC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;s7;s3;s1s9s10;s4;s5;s6;s8;s7;s9;s14;s15s18;s16;s17s20;s1;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.303718 0.000000 3.763371 1.463132 0.000000 5.700769 1.423910 2.481774 0.000000 4.895333 2.520228 1.422753 2.900751 0.000000 6.510223 2.470337 2.839985 1.440247 2.494910 0.000000 3.787240 1.481081 2.516480 2.565063 3.833244 3.851831 0.000000 6.184964 2.887446 2.461860 2.522520 1.433776 1.458681 4.355255 0.000000 2.480226 2.533262 2.898825 3.845881 4.319615 5.001852 1.442742 5.201161 0.000000 2.413629 2.506482 1.451107 3.785178 2.483391 4.283264 2.859924 3.788475 2.462858 0.000000 1.420011 2.884867 2.472132 4.288166 3.752417 5.134636 2.492171 4.931792 1.454713 1.374642 0.000000 6.632973 2.590425 3.889822 1.524944 4.406289 2.538539 3.103283 3.888550 4.480678 5.043648 5.260560 0.000000 5.059640 3.902580 2.540215 4.419223 1.522230 3.905059 5.047125 2.582928 5.199749 2.882946 4.255389 5.916359 0.000000 7.934900 3.792725 4.280386 2.505177 3.796662 1.440818 5.052198 2.488323 6.310282 5.722943 6.550205 2.901832 5.065764 0.000000 7.417753 4.324918 3.802163 3.816542 2.522923 2.487120 5.788214 1.441575 6.614983 5.005620 6.243765 5.019938 3.016565 2.818864 0.000000 4.919242 2.560687 3.829154 3.091153 5.028724 4.475103 1.430077 5.285302 2.443273 4.268231 3.769460 3.002788 6.338007 5.405690 6.668785 0.000000 2.870406 3.843802 4.316567 5.046011 5.733809 6.301500 2.493761 6.596748 1.424785 3.747207 2.497690 5.406520 6.559756 7.541215 8.014421 2.814302 0.000000 8.882874 4.944848 5.135687 3.788446 4.302714 2.478291 6.294048 2.869933 7.476927 6.552415 7.544108 4.292291 5.275230 1.393325 2.444471 6.733482 8.764845 0.000000 8.652088 5.160432 4.939848 4.306740 3.797431 2.867024 6.606479 2.478462 7.608112 6.246248 7.409951 5.189114 4.406499 2.442972 1.392944 7.284030 8.974067 1.429992 0.000000 5.119046 3.850560 4.974869 4.487088 6.269394 5.879319 2.480437 6.647927 2.823461 5.104473 4.271707 4.257975 7.477138 6.790828 8.042702 1.405467 2.432652 8.126891 8.685810 0.000000 4.270847 4.363346 5.182262 5.310782 6.577570 6.676141 2.882673 7.223318 2.457923 4.904830 3.782708 5.321309 7.584191 7.754058 8.648867 2.451357 1.401931 9.056527 9.457353 1.419130 0.000000 1.476601 5.048226 4.602320 6.340747 5.693371 7.187847 4.519783 6.931902 3.248067 3.342603 2.428278 7.112932 5.835352 8.569234 8.157670 5.597103 3.433323 9.541078 9.355455 5.700398 4.759549 0.000000 2.597679 3.499984 2.210615 4.668382 2.716133 4.925763 3.951358 4.140337 3.438386 1.092284 2.118183 6.002522 2.491560 6.338859 5.143116 5.354712 4.601275 6.995375 6.477398 6.151712 5.847342 3.447358 0.000000 7.308539 3.247572 4.577654 2.213541 5.052828 3.035900 3.594370 4.425231 5.027441 5.753570 5.930784 1.108349 6.573620 3.110419 5.447857 3.128944 5.824866 4.444138 5.466895 4.292347 5.533099 7.910029 6.732417 0.000000 6.245798 2.728494 4.110106 2.182638 4.903173 3.438160 2.752383 4.652717 4.008578 5.016975 4.960047 1.100129 6.369817 3.962425 5.892541 2.483733 4.747194 5.346812 6.182892 3.554070 4.565311 6.588479 6.034628 1.784758 0.000000 7.376354 3.384163 4.499035 2.164134 4.786863 2.687649 4.062820 4.066826 5.367416 5.699117 6.024785 1.104167 6.244684 2.643641 5.003220 4.051771 6.327337 3.937653 4.965294 5.252330 6.281170 7.724890 6.576206 1.777766 1.772907 0.000000 6.149335 4.712117 3.471965 4.974240 2.195217 4.161263 5.967854 2.712239 6.241358 3.973763 5.347601 6.443512 1.098503 5.085153 2.573043 7.191344 7.615509 4.997242 3.899515 8.394017 8.591835 6.901100 3.567081 7.046680 7.027744 6.653664 0.000000 4.799019 4.269572 2.886130 4.874133 2.181240 4.488571 5.312645 3.282086 5.279277 2.882472 4.178479 6.296534 1.107145 5.665011 3.745988 6.685281 6.603476 5.918001 5.084761 7.756734 7.729776 5.332557 2.279108 7.083957 6.622130 6.552761 1.770555 0.000000 4.747920 4.228772 2.830190 4.957345 2.184211 4.599027 5.165141 3.346669 5.136261 2.821469 4.105012 6.475516 1.105642 5.810038 3.809269 6.443218 6.399735 6.059429 5.190390 7.472455 7.468075 5.711214 2.270536 7.043516 6.875495 6.948596 1.774451 1.780565 0.000000 8.405546 4.139702 4.925107 2.728316 4.682291 2.193904 5.186379 3.481046 6.543972 6.343182 6.998165 2.511229 6.040164 1.093335 3.911829 5.267737 7.654125 2.144951 3.428261 6.587471 7.679863 8.989274 7.072217 2.500193 3.574478 2.095733 6.137923 6.600329 6.753080 0.000000 7.527002 4.986825 4.177291 4.711598 2.769018 3.482452 6.415263 2.198286 7.065325 5.161504 6.488582 6.010241 2.666225 3.911647 1.093079 7.412198 8.472711 3.426918 2.140947 8.746831 9.229871 8.285091 5.069742 6.466994 6.824632 6.034376 1.880042 3.391525 3.391564 5.004392 0.000000 5.893520 2.796774 4.191701 2.817509 5.180621 4.121114 2.186238 5.142207 3.438138 4.924405 4.655148 2.412946 6.598971 4.812604 6.433705 1.090603 3.901251 6.149880 6.859374 2.147694 3.425167 6.596072 6.000632 2.217520 2.123697 3.478300 7.334055 7.054892 6.783552 4.525359 7.277269 0.000000 2.480906 4.701234 4.918188 5.984867 6.303292 7.170737 3.470959 7.313891 2.169171 4.053746 2.694087 6.436864 6.922730 8.467380 8.701456 3.906628 1.094418 9.645000 9.748869 3.432347 2.176140 2.917823 4.710953 6.898821 5.775849 7.324573 8.008363 6.861011 6.663498 8.646057 9.057074 4.991794 0.000000 9.939999 5.913922 6.203974 4.666532 5.398263 3.469000 7.202596 3.965455 8.444087 7.629391 8.586677 4.907047 6.343272 2.162916 3.433966 7.507872 9.691709 1.095562 2.193063 8.875832 9.889940 10.575900 8.088705 4.919017 5.970677 4.417816 6.001544 6.973567 7.125594 2.470210 4.324222 6.822280 10.607154 0.000000 9.574169 6.230808 5.916906 5.402138 4.681844 3.962586 7.680953 3.468557 8.648765 7.162029 8.378188 6.251865 5.039265 3.432898 2.161318 8.366490 10.024364 2.192842 1.095608 9.766130 10.531829 10.278811 7.287832 6.487814 7.256713 5.971441 4.333953 5.696102 5.790210 4.327156 2.462365 7.927448 10.773826 2.523607 0.000000 6.186502 4.725687 5.940829 5.144115 7.174172 6.517077 3.464363 7.415643 3.918273 6.166986 5.364225 4.659154 8.439229 7.263414 8.768917 2.166556 3.426351 8.609601 9.292171 1.095626 2.184098 6.740654 7.220644 4.475958 3.962189 5.613016 9.314074 8.768997 8.444118 6.917758 9.532496 2.461205 4.341649 9.264119 10.363616 0.000000 4.911542 5.458660 6.247381 6.384556 7.648488 7.759743 3.977972 8.316137 3.452213 5.872045 4.666234 6.303699 8.607842 8.809193 9.739696 3.443647 2.172731 10.122538 10.544840 2.187383 1.095318 5.281609 6.756778 6.454015 5.495560 7.244446 9.629938 8.725124 8.440261 8.688228 10.310331 4.325106 2.518046 10.935474 11.619027 2.520940 0.000000 2.067553 6.082297 5.569138 7.404636 6.607824 8.230964 5.501295 7.902652 4.151810 4.223490 3.329307 8.190019 6.590324 9.627147 9.085710 6.516964 4.102302 10.571179 10.324374 6.480193 5.393026 1.100848 4.155666 8.959859 7.650785 8.820619 7.636622 6.051628 6.350500 10.067634 9.134608 7.547527 3.341077 11.618021 11.219279 7.485000 5.748524 0.000000 2.145253 5.001886 4.872626 6.220198 6.085592 7.227445 4.261675 7.192544 3.035168 3.818330 2.718938 6.767353 6.464840 8.548752 8.498115 5.149129 2.958086 9.626721 9.603169 5.101363 4.127327 1.107708 4.180673 7.552792 6.100192 7.375048 7.536941 6.012708 6.438101 8.839786 8.755701 6.169992 2.510719 10.617399 10.579373 6.085958 4.581418 1.808672 0.000000 2.133276 5.026479 4.421274 6.213680 5.328638 6.907922 4.794735 6.553627 3.734906 3.239401 2.736293 7.051534 5.353823 8.261715 7.692075 5.998093 4.225982 9.146174 8.889957 6.307050 5.535046 1.107356 3.172436 7.945601 6.605955 7.532629 6.365906 4.688918 5.377680 8.746157 7.770477 6.912404 3.894419 10.178701 9.769322 7.366498 6.159323 1.808360 1.805886 0.000000 C21H18O 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 0 268.22409999999985 AuxInfo=1/0/N:13,12,22,19,18,21,20,15,14,17,16,10,5,4,8,6,9,7,3,11,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:40OC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;s7;s3;s1s9s10;s4;s5;s6;s8;s7;s9;s14;s15s18;s16;s17s20;s1;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5166573 0.1995798 0.1498274 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= 12580 LenP2D= 40467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 9.64D-05 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= 248 248 249 249 249 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -884.778380358453 -884.886639230072 -0.108258871618 -885.034817397937 -0.148178167866 -885.043861704522 -0.009044306584 -885.070505354903 -0.026643650381 -885.072155555739 -0.001650200837 -885.072357700335 -0.000202144596 -885.072390923929 -0.000033223594 -885.072393232537 -0.000002308609 -885.072458697900 -0.000065465363 -885.072471675770 -0.000012977869 -885.072469071685 0.000002604085 -885.072472074844 -0.000003003159 -885.072472152179 -0.000000077335 -885.072472153175 -0.000000000996 -885.072472153257 -0.000000000082 -885.072472153263 -0.000000000006 -885.072472153272 -0.000000000008 -885.072472153 18 8.804679574168e+02 -5.371261251931e+03 1.948416959270e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218734 IEndB= 218734 NGot= 402653184 MDV= 402516883 LenX= 402516883 LenY= 402450906 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= 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= 402652524 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= 790000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 1.58D+03 2.30D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 2.50D+02 2.75D+00. 120 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 1.53D+00 8.22D-02. 120 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 5.08D-04 1.32D-03. 84 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 7.85D-08 2.15D-05. 11 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 1.03D-11 1.64D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 7.05D-15 5.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 578 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 423.011 -16.770 260.712 -3.647 -4.843 110.469 899.750 -46.681 567.057 -13.852 -26.014 183.532 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6145.100S 2017-06-28T05:15:33.000+02:00 -18.77527 -9.95493 -9.94350 -9.92137 -9.91792 -9.91697 -9.91646 -9.91466 -9.91439 -9.91398 -9.91247 -9.90673 -9.90632 -9.90471 -9.90429 -9.90411 -9.90395 -9.90274 -9.90187 -9.89994 -9.89177 -9.89113 -0.95012 -0.80391 -0.78317 -0.75429 -0.73120 -0.71942 -0.68957 -0.67537 -0.65816 -0.65512 -0.65151 -0.62386 -0.59264 -0.57303 -0.56292 -0.54781 -0.53327 -0.50585 -0.49352 -0.46728 -0.46058 -0.44743 -0.43471 -0.42534 -0.41000 -0.40279 -0.39739 -0.39053 -0.38910 -0.38349 -0.38197 -0.37301 -0.37102 -0.36375 -0.36128 -0.35534 -0.34390 -0.33632 -0.33406 -0.32878 -0.32660 -0.31012 -0.30810 -0.30065 -0.29637 -0.28063 -0.27924 -0.25303 -0.24723 -0.23512 -0.22335 -0.21965 -0.19684 -0.17115 -0.08530 -0.06429 -0.03627 -0.02198 0.00082 0.01532 0.04900 0.06323 0.08422 0.08874 0.09950 0.10856 0.11267 0.11694 0.11922 0.12550 0.12860 0.13062 0.14075 0.14131 0.14398 0.14840 0.15502 0.15760 0.15895 0.17192 0.17319 0.18184 0.19046 0.19274 0.20239 0.20834 0.21300 0.21635 0.22030 0.22979 0.23321 0.23777 0.24443 0.24508 0.25189 0.26095 0.26534 0.26831 0.27652 0.28791 0.28862 0.29378 0.29455 0.30050 0.30284 0.31213 0.31787 0.32241 0.33037 0.33302 0.34219 0.34786 0.35320 0.35673 0.36088 0.36700 0.36958 0.37709 0.38060 0.38411 0.38735 0.39197 0.39705 0.40152 0.40439 0.40907 0.41640 0.42190 0.42739 0.43055 0.43287 0.43707 0.44265 0.45075 0.45459 0.46218 0.47090 0.48604 0.48771 0.50609 0.50953 0.52096 0.52953 0.53342 0.55151 0.55346 0.56491 0.56960 0.58156 0.59651 0.60546 0.60900 0.61960 0.63423 0.63888 0.64300 0.66333 0.67049 0.69232 0.70184 0.70940 0.72114 0.73888 0.76759 0.80511 0.81608 0.84100 0.86760 0.87720 0.88062 0.91010 0.91264 0.92228 0.93140 0.93778 0.95693 0.96916 0.98141 0.98984 0.99618 1.00158 1.00650 1.02404 1.05167 1.06830 1.08417 1.08804 1.09426 1.10210 1.11024 1.12900 1.13332 1.14780 1.15953 1.17392 1.17839 1.19012 1.22137 1.23867 1.25407 1.26375 1.27122 1.28659 1.29577 1.32369 1.37030 1.37393 1.40806 1.45082 1.48242 1.50743 1.74222 22.26784 22.43606 22.48665 22.52193 22.53861 22.57433 22.57869 22.60553 22.62826 22.63750 22.64875 22.66131 22.68740 22.69826 22.71668 22.75029 22.77767 22.78626 22.80217 22.81206 22.84940 41.56315 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 C 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 -0.288586 0.119165 0.389750 0.023839 -0.053669 0.250049 0.156551 0.304035 0.271171 -0.656936 0.072011 -0.880049 -0.826679 -0.399825 -0.441908 -0.370908 -0.408097 -0.271629 -0.265961 -0.269322 -0.259509 -0.526040 0.271510 0.224552 0.272626 0.238738 0.237126 0.235894 0.242318 0.249450 0.226816 0.266904 0.269264 0.227130 0.227110 0.228023 0.231310 0.234110 0.226571 0.223094 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 C C C C C C C C C C C C C C C C C C C C C -0.288586 0.119165 0.389750 0.023839 -0.053669 0.250049 0.156551 0.304035 0.271171 -0.385425 0.072011 -0.144133 -0.111341 -0.150375 -0.215092 -0.104004 -0.138833 -0.044499 -0.038851 -0.041300 -0.028199 0.157735 0.00000 -3.00276036e-02 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546.9780 568.3899 581.0152 610.3096 633.9372 646.6270 649.4697 672.7512 715.5329 730.5849 760.4556 774.8045 782.2866 800.6023 808.2926 826.4985 876.4960 888.0405 899.6312 918.2359 938.2546 956.1760 965.9315 985.2940 991.2761 1008.4928 1024.0239 1034.7039 1037.1928 1040.3351 1053.1613 1061.0741 1067.6140 1091.1069 1111.5139 1128.4335 1151.0404 1157.0822 1178.1367 1181.4490 1220.0671 1232.0744 1265.3472 1296.5064 1306.9135 1326.9469 1359.8589 1376.3186 1389.2748 1395.9564 1400.8526 1402.7667 1427.0810 1432.9492 1438.9123 1446.6218 1458.1578 1465.4848 1474.6909 1479.7583 1480.9250 1488.0972 1497.4938 1509.1085 1548.2913 1562.7047 1567.5542 1610.7664 1613.1461 1628.7908 2957.3947 2968.5539 2979.9777 3044.7384 3049.4002 3051.3763 3101.8350 3114.7078 3118.2779 3127.5293 3129.3399 3143.8926 3146.4645 3161.7758 3163.9398 3170.7470 3176.4512 3194.9924 3.4357 3.7072 3.0711 2.2112 3.4002 2.9187 1.5164 1.0768 3.5478 4.0635 3.4035 4.4214 5.3137 1.4360 5.4608 5.3665 2.9837 3.6628 2.6257 3.5469 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