Gaussian 09 GINC-KIMIK2022 CBGUSER 000167778 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 436.3154999999997 0 1 AuxInfo=1/0/N:14,24,25,26,27,28,29,18,19,20,21,22,23,11,12,13,15,16,17,30,31,32,2,3,4,5,8,6,9,7,10,1/E:(2,3,4)(5,6,7)(8,9,10)(11,12,13)(14,15,16)(17,18,19)(20,21,22)(23,24,25)(26,28,30)(27,29,31)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,29.1,31.1/rA:50SiOOOOOOO1O1O1C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s1;s1;s1;s2s11;s3s12;s4s13;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21s24;s22s25;s23s26;s5s8s21;s6s9s22;s7s10s23;s14;s14;s14;s18;s19;s20;s24;s25;s26;s27;s28;s29;s2;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2272.inp" -scrdir="/scratch/" chk=000167778.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000167778 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 28 16 16 16 16 16 16 16 16 16 12 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 27.9769284 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 11 11 12 12 13 13 14 14 14 15 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 11 12 13 14 15 45 16 46 17 47 30 48 31 49 32 50 30 31 32 15 18 16 19 17 20 33 34 35 21 22 23 24 36 25 37 26 38 27 30 28 31 29 32 27 39 28 40 29 41 42 43 44 1.8747 1.8798 1.8788 1.8629 1.3666 0.9714 1.3666 0.9696 1.3666 0.9698 1.3604 0.981 1.3604 0.981 1.3604 0.9811 1.2341 1.2339 1.234 1.3949 1.395 1.3922 1.3924 1.3928 1.3929 1.0948 1.0947 1.0937 1.3948 1.395 1.3948 1.3949 1.0865 1.3949 1.0838 1.3949 1.0851 1.3949 1.4567 1.3949 1.4567 1.3949 1.4568 1.3949 1.0861 1.3948 1.0862 1.3948 1.0862 1.0868 1.0868 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 11 11 11 12 12 13 15 16 17 30 31 32 1 1 15 1 1 16 1 1 17 1 1 1 33 33 34 2 2 11 3 3 12 4 4 13 11 11 24 12 12 25 13 13 26 15 15 27 16 16 28 17 17 29 18 18 27 19 19 28 20 20 29 21 21 24 22 22 25 23 23 26 5 5 8 6 6 9 7 7 10 1 1 1 1 1 1 2 3 4 5 6 7 11 11 11 12 12 12 13 13 13 14 14 14 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 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 12 13 14 13 14 14 45 46 47 48 49 50 15 18 18 16 19 19 17 20 20 33 34 35 34 35 35 11 21 21 12 22 22 13 23 23 24 36 36 25 37 37 26 38 38 27 30 30 28 31 31 29 32 32 27 39 39 28 40 40 29 41 41 24 42 42 25 43 43 26 44 44 8 21 21 9 22 22 10 23 23 103.8705 108.3181 113.504 108.1121 113.235 109.4937 108.5338 111.3706 111.3421 111.8541 111.8532 111.848 121.8965 118.1062 119.9972 121.7099 117.9271 120.3629 121.7507 117.9598 120.2895 110.9009 110.8052 112.4601 107.1756 107.4547 107.8188 121.2067 118.7877 120.0056 121.3955 118.7788 119.8257 121.3484 118.7921 119.8595 119.9907 122.6283 117.3752 119.8118 123.5336 116.6442 119.8458 123.2462 116.9063 120.0002 121.1142 118.8855 119.9952 121.1131 118.8916 120.0021 121.1162 118.8816 120.0115 119.9964 119.9922 120.0094 120.0153 119.9752 120.0071 120.0092 119.9831 119.9948 121.8001 118.2007 119.9949 121.8022 118.1986 119.996 121.7953 118.2036 122.2791 112.39 125.3308 122.286 112.3783 125.3357 122.2847 112.3855 125.3298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 12 12 13 13 14 14 11 11 13 13 14 14 11 11 12 12 14 14 11 11 11 12 12 12 13 13 13 45 45 46 46 47 47 48 48 49 49 50 50 1 1 18 18 1 1 15 15 1 1 19 19 1 1 16 16 1 1 20 20 1 1 17 17 2 2 11 11 3 3 12 12 4 4 13 13 11 11 36 36 12 12 37 37 13 13 38 38 15 15 30 30 15 15 27 27 16 16 31 31 16 16 28 28 17 17 32 32 17 17 29 29 18 18 39 39 19 19 40 40 20 20 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 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 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 16 16 17 17 30 30 31 31 32 32 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 30 30 30 30 28 28 28 28 31 31 31 31 29 29 29 29 32 32 32 32 27 27 27 27 28 28 28 28 29 29 29 29 15 18 15 18 15 18 16 19 16 19 16 19 17 20 17 20 17 20 33 34 35 33 34 35 33 34 35 11 21 12 22 13 23 8 21 9 22 10 23 2 21 2 21 24 36 24 36 3 22 3 22 25 37 25 37 4 23 4 23 26 38 26 38 27 30 27 30 28 31 28 31 29 32 29 32 27 39 27 39 28 40 28 40 29 41 29 41 24 42 24 42 5 8 5 8 25 43 25 43 6 9 6 9 26 44 26 44 7 10 7 10 21 42 21 42 22 43 22 43 23 44 23 44 89.9451 -90.0033 -155.2798 24.7718 -33.4565 146.595 -150.0557 30.0041 95.0228 -84.9174 -26.4783 153.5815 59.9447 -119.9983 171.9058 -8.0371 -64.3081 115.749 -162.7375 -43.8394 76.9111 79.1501 -161.9517 -41.2012 -41.5714 77.3267 -161.9228 -41.6091 138.3825 -173.6619 6.3239 -173.229 6.7559 0.0033 -179.9352 0.004 -179.9382 -0.0056 -179.9529 0.0596 -179.9318 -179.9928 0.0157 179.9425 0.8443 -0.007 -179.1052 0.0644 -179.9212 -179.9968 0.0176 179.9336 1.1454 -0.0074 -178.7956 0.0624 -179.9223 -179.996 0.0193 179.9401 -0.5493 -0.0037 179.5069 -179.9991 -0.0523 -0.0074 179.9394 -179.9974 -0.0369 -0.0114 179.9491 179.9932 -0.0357 -0.0217 179.9494 -0.01 -179.9711 179.1347 -0.8264 -0.0089 -179.9117 178.861 -1.0418 -0.0095 179.72 -179.5506 0.1789 -0.0096 -179.2306 -179.9576 0.8215 -150.0155 30.0483 29.9318 -150.0044 -0.0048 -179.2416 -179.9661 0.7971 -150.021 30.0389 29.9399 -150.0002 0.0085 -179.1528 -179.9632 0.8754 -150.022 30.0327 29.9494 -149.9959 0.0183 179.267 179.9794 -0.7719 0.0149 179.279 179.9178 -0.8182 0.0071 179.1983 -179.7225 -0.5313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 300 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 50 50 50 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= 27028 NPrTT= 139326 LenC2= 21805 LenP2D= 65559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 364 RedAO= T EigKep= 4.49D-04 NBF= 364 NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00075 0.00159 0.00467 0.00830 0.01107 0.01307 0.01470 0.01697 0.01726 0.01742 0.01843 0.01895 0.01908 0.01943 0.02072 0.02122 0.02130 0.02141 0.02150 0.02152 0.02154 0.02156 0.02157 0.02159 0.02160 0.02162 0.02164 0.02165 0.02174 0.02176 0.02201 0.02212 0.02215 0.02263 0.02329 0.02466 0.02863 0.05328 0.05381 0.05602 0.05738 0.05770 0.06016 0.06527 0.07570 0.07882 0.08245 0.13379 0.13846 0.15218 0.15624 0.15940 0.15984 0.15993 0.16000 0.16000 0.16002 0.16002 0.16007 0.16012 0.16023 0.16047 0.16063 0.16172 0.16847 0.17807 0.20444 0.20791 0.21111 0.21266 0.21496 0.22001 0.22101 0.22113 0.23109 0.23295 0.23498 0.23573 0.23804 0.24296 0.24582 0.24756 0.24930 0.24943 0.24976 0.25012 0.25020 0.25121 0.25211 0.26305 0.27931 0.29450 0.30718 0.33975 0.34300 0.34405 0.35104 0.35175 0.35185 0.35225 0.35252 0.35262 0.35269 0.35376 0.35511 0.35711 0.36876 0.37963 0.39785 0.40587 0.41990 0.42631 0.42838 0.43252 0.44352 0.45149 0.45357 0.45656 0.46385 0.46473 0.46575 0.46681 0.46718 0.46827 0.47187 0.47276 0.48216 0.49421 0.51077 0.51174 0.51180 0.51829 0.52048 0.52628 0.52862 0.53194 0.55106 0.60109 0.76469 0.78892 0.84656 0.89052 0.90042 RFO step: Lambda=-1.56823758D-07. 1 2 0.00091944 0.00000042 0.00000026 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 3.63768 3.63020 3.61337 3.62057 2.63491 1.87527 2.61345 1.93178 2.61030 1.93058 2.68779 1.87910 2.62085 1.87997 2.62192 1.87995 2.36533 2.41740 2.41652 2.70146 2.67734 2.69294 2.67294 2.69087 2.66922 2.08480 2.08350 2.09376 2.70552 2.71867 2.71835 2.67149 2.07229 2.68656 2.07220 2.68633 2.07175 2.68743 2.80878 2.68892 2.76539 2.68845 2.76514 2.65453 2.06811 2.64905 2.06758 2.64947 2.06775 2.06461 2.06733 2.06739 1.85376 1.88524 1.95664 1.89856 1.91715 1.94916 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-0.00024 0.00195 0.00208 0.00210 0.00223 -0.00006 -0.00003 0.00011 0.00014 -0.00013 -0.00018 -0.00030 -0.00035 -0.00006 -0.00002 0.00007 0.00011 0.00003 -0.00015 -0.00010 -0.00027 -0.00008 -0.00014 0.00000 -0.00005 -0.00003 -0.00006 -0.00012 -0.00014 0.00007 0.00003 0.00003 -0.00001 3.63766 3.63016 3.61346 3.62057 2.63499 1.87529 2.61343 1.93170 2.61029 1.93051 2.68767 1.87909 2.62098 1.87998 2.62206 1.87997 2.36535 2.41733 2.41645 2.70148 2.67735 2.69289 2.67297 2.69086 2.66923 2.08482 2.08349 2.09372 2.70547 2.71864 2.71834 2.67151 2.07229 2.68657 2.07219 2.68634 2.07175 2.68744 2.80878 2.68893 2.76544 2.68846 2.76517 2.65453 2.06811 2.64907 2.06758 2.64947 2.06775 2.06462 2.06733 2.06740 1.85379 1.88535 1.95653 1.89851 1.91743 1.94892 1.93892 1.89769 1.89958 1.87155 1.90565 1.90430 2.14594 2.08059 2.05650 2.10122 2.13200 2.04965 2.09290 2.13641 2.05382 1.88027 1.93048 1.98143 1.89807 1.85048 1.91939 2.11708 2.04834 2.11770 2.04960 2.12079 2.11279 2.04895 2.12376 2.11047 2.12648 2.07617 2.08054 2.13496 2.07319 2.07504 2.13311 2.07427 2.07581 2.06621 2.13247 2.08449 2.08438 2.06552 2.13328 2.08420 2.06469 2.13430 2.08443 2.09903 2.09973 2.08935 2.09259 2.10123 2.08883 2.09387 2.10047 2.11502 2.05749 2.11067 2.09524 2.07026 2.11769 2.09594 2.07004 2.11721 2.09214 1.93872 2.25232 2.10112 2.01495 2.16712 2.10088 2.01500 2.16730 1.36286 -1.75927 -2.88599 0.27507 -0.73147 2.42958 -3.04489 0.06906 1.21281 -1.95643 -0.92532 2.18863 1.24503 -1.90813 -3.03308 0.09694 -0.91408 2.21594 -2.78768 -0.71531 1.45197 1.43868 -2.77213 -0.60484 -0.66931 1.40306 -2.71284 0.12442 -3.02908 -3.14106 -0.00209 -3.13427 0.00521 0.00390 -3.13911 0.00601 -3.13612 0.00131 -3.14051 0.01666 -3.11255 3.13905 0.00984 3.11555 -0.02617 -0.00758 3.13389 -0.02961 3.11459 3.13836 -0.00063 -3.11393 0.02686 0.00079 3.14158 -0.01333 3.13036 3.13929 -0.00020 -3.13264 0.00693 -0.00237 3.13719 -3.13588 0.00919 -0.00620 3.13887 -3.13961 0.00288 -0.00073 -3.14143 -3.13836 0.00197 0.00105 3.14138 0.00170 3.14033 -3.13976 -0.00114 0.00043 3.13598 -3.14036 -0.00481 0.00409 3.14039 -3.13547 0.00083 0.00003 -3.13820 3.13825 0.00001 3.11094 -0.03223 -0.02714 3.11287 0.00198 -3.13807 -3.14055 0.00259 3.13928 -0.00287 -0.00139 3.13964 0.00065 -3.14055 -3.13963 0.00236 3.13848 -0.00335 -0.00442 3.13694 0.00220 3.14033 -3.13643 0.00171 -0.00183 3.13817 -3.13735 0.00265 -0.00313 3.13805 -3.13942 0.00176 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000020 0.004500 0.000919 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.642740e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 11 11 12 12 13 13 14 14 14 15 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 11 12 13 14 15 45 16 46 17 47 30 48 31 49 32 50 30 31 32 15 18 16 19 17 20 33 34 35 21 22 23 24 36 25 37 26 38 27 30 28 31 29 32 27 39 28 40 29 41 42 43 44 1.925 1.921 1.9121 1.9159 1.3943 0.9924 1.383 1.0223 1.3813 1.0216 1.4223 0.9944 1.3869 0.9948 1.3875 0.9948 1.2517 1.2792 1.2788 1.4295 1.4168 1.425 1.4145 1.4239 1.4125 1.1032 1.1025 1.108 1.4317 1.4387 1.4385 1.4137 1.0966 1.4217 1.0966 1.4215 1.0963 1.4221 1.4863 1.4229 1.4634 1.4227 1.4633 1.4047 1.0944 1.4018 1.0941 1.402 1.0942 1.0925 1.094 1.094 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 11 11 11 12 12 13 15 16 17 30 31 32 1 1 15 1 1 16 1 1 17 1 1 1 33 33 34 2 2 11 3 3 12 4 4 13 11 11 24 12 12 25 13 13 26 15 15 27 16 16 28 17 17 29 18 18 27 19 19 28 20 20 29 21 21 24 22 22 25 23 23 26 5 5 8 6 6 9 7 7 10 1 1 1 1 1 1 2 3 4 5 6 7 11 11 11 12 12 12 13 13 13 14 14 14 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 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 12 13 14 13 14 14 45 46 47 48 49 50 15 18 18 16 19 19 17 20 20 33 34 35 34 35 35 11 21 21 12 22 22 13 23 23 24 36 36 25 37 37 26 38 38 27 30 30 28 31 31 29 32 32 27 39 39 28 40 40 29 41 41 24 42 42 25 43 43 26 44 44 8 21 21 9 22 22 10 23 23 106.2128 108.0161 112.107 108.7794 109.8446 111.6787 111.0856 108.7381 108.8417 107.2307 109.1879 109.111 122.9502 119.2099 117.8308 120.3884 122.1568 117.4362 119.9154 122.404 117.6775 107.7309 110.618 113.5305 108.7542 106.0152 109.9676 121.2942 117.3684 121.3339 117.4366 121.5123 121.0509 117.3982 121.6843 120.9174 121.8369 118.9552 119.2078 122.3254 118.7863 118.8883 122.2178 118.8455 118.9366 118.3846 122.1802 119.4349 119.4284 118.3449 122.2267 119.4172 118.2953 122.2875 119.4294 120.2657 120.3048 119.7113 119.896 120.3917 119.6805 119.9699 120.3489 121.1822 117.8853 120.9321 120.0477 118.6175 121.3348 120.0893 118.6037 121.307 119.8635 111.0839 129.0525 120.3861 115.4518 124.1621 120.3735 115.4548 124.1717 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 12 12 13 13 14 14 11 11 13 13 14 14 11 11 12 12 14 14 11 11 11 12 12 12 13 13 13 45 45 46 46 47 47 48 48 49 49 50 50 1 1 18 18 1 1 15 15 1 1 19 19 1 1 16 16 1 1 20 20 1 1 17 17 2 2 11 11 3 3 12 12 4 4 13 13 11 11 36 36 12 12 37 37 13 13 38 38 15 15 30 30 15 15 27 27 16 16 31 31 16 16 28 28 17 17 32 32 17 17 29 29 18 18 39 39 19 19 40 40 20 20 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 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 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 16 16 17 17 30 30 31 31 32 32 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 30 30 30 30 28 28 28 28 31 31 31 31 29 29 29 29 32 32 32 32 27 27 27 27 28 28 28 28 29 29 29 15 18 15 18 15 18 16 19 16 19 16 19 17 20 17 20 17 20 33 34 35 33 34 35 33 34 35 11 21 12 22 13 23 8 21 9 22 10 23 2 21 2 21 24 36 24 36 3 22 3 22 25 37 25 37 4 23 4 23 26 38 26 38 27 30 27 30 28 31 28 31 29 32 29 32 27 39 27 39 28 40 28 40 29 41 29 41 24 42 24 42 5 8 5 8 25 43 25 43 6 9 6 9 26 44 26 44 7 10 7 10 21 42 21 42 22 43 22 43 23 44 23 78.1336 -100.7425 -165.3079 15.816 -41.8461 139.2778 -174.4518 3.9408 69.5034 -112.1041 -53.0117 125.3808 71.3569 -109.2982 -173.7645 5.5804 -52.364 126.9809 -159.6946 -40.9479 83.2309 82.4667 -158.7867 -34.6078 -38.3148 80.4319 -155.3893 7.1289 -173.5469 -179.9736 -0.1151 -179.5809 0.2931 0.2138 -179.8737 0.3527 -179.6755 0.0785 -179.925 0.9868 -178.3106 179.8775 0.58 178.4964 -1.5144 -0.4371 179.5521 -1.7029 178.4379 179.8305 -0.0288 -178.394 1.5598 0.0436 179.9975 -0.7664 179.3585 179.8581 -0.0169 -179.4898 0.3915 -0.1309 179.7504 -179.6983 0.4923 -0.3744 179.8163 -179.9035 0.1573 -0.0501 -179.9892 -179.8081 0.1266 0.0616 179.9962 0.09 179.9248 -179.8992 -0.0643 0.022 179.6711 -179.9319 -0.2827 0.2339 179.9288 -179.6473 0.0476 0.0102 -179.8005 179.8249 0.0142 178.1319 -1.9659 -1.6755 178.2267 0.1167 -179.7963 -179.9466 0.1404 179.8754 -0.1541 -0.062 179.9085 0.0402 -179.9388 -179.8917 0.1293 179.8199 -0.1836 -0.2474 179.749 0.1307 179.9357 -179.7041 0.1009 -0.103 179.8075 -179.7504 0.1601 -0.1834 179.7951 -179.877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 436.3154999999997 AuxInfo=1/0/N:14,24,25,26,27,28,29,18,19,20,21,22,23,11,12,13,15,16,17,30,31,32,2,3,4,5,8,6,9,7,10,1/E:(2,3,4)(5,6,7)(8,9,10)(11,12,13)(14,15,16)(17,18,19)(20,21,22)(23,24,25)(26,28,30)(27,29,31)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,29.1,31.1/rA:50SiOOOOOOO1O1O1C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s1;s1;s1;s2s11;s3s12;s4s13;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21s24;s22s25;s23s26;s5s8s21;s6s9s22;s7s10s23;s14;s14;s14;s18;s19;s20;s24;s25;s26;s27;s28;s29;s2;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.122312 0.000000 3.122331 4.866983 0.000000 3.122214 4.813122 5.752083 0.000000 6.417082 4.055990 8.589609 7.320646 0.000000 6.416928 7.912289 4.055885 9.272020 10.785580 0.000000 6.416999 8.723508 8.537857 4.056110 10.638582 11.326942 0.000000 5.648965 2.717338 7.558001 6.512062 2.273012 10.326052 10.297682 0.000000 5.648841 6.792217 2.717240 8.453818 10.173486 2.272983 11.036624 9.264942 0.000000 5.648901 7.491890 7.849002 2.717445 9.696043 11.243392 2.273025 8.956241 10.513781 0.000000 1.874734 2.405956 4.757431 3.366275 4.713481 7.627068 6.773774 4.325626 7.024928 6.008472 0.000000 1.879813 3.882700 2.405874 4.910580 6.913675 4.708963 7.693202 6.424933 4.322548 7.283692 2.956011 0.000000 1.878759 4.839152 4.045158 2.405805 7.737092 7.081369 4.709900 7.147167 6.595688 4.323174 3.042754 3.042908 0.000000 1.862883 3.054380 2.963567 3.468980 6.962393 6.904969 7.124083 5.592326 5.535766 5.840239 3.125797 3.125225 3.055475 0.000000 2.867743 1.366567 5.308380 4.255067 3.588446 8.177150 7.927684 2.952473 7.378162 6.918040 1.394909 3.755993 4.321509 3.492746 0.000000 2.867601 4.646994 1.366624 5.835651 7.959032 3.588445 8.530256 7.267652 2.952469 8.075936 4.221492 1.392210 3.895364 3.450008 4.849378 0.000000 2.867666 5.345310 5.229485 1.366609 7.990746 8.449312 3.588455 7.352875 7.862627 2.952448 3.564333 4.358852 1.392781 3.624582 4.744865 5.228865 0.000000 2.815084 3.673162 5.769125 3.483884 4.915517 8.286316 6.202787 5.070721 7.995527 5.806316 1.394980 3.706838 3.234063 4.320506 2.416081 5.081216 3.543115 0.000000 2.814962 4.349690 3.673087 5.584246 6.575893 4.915364 8.074765 6.553794 5.070511 7.930576 3.136315 1.392351 3.744612 4.345998 3.920056 2.415898 5.003198 3.488748 0.000000 2.814965 5.913085 4.068206 3.673120 8.739995 6.437712 4.915443 8.308138 6.310472 5.070614 4.075765 3.172316 1.392949 4.052097 5.400532 3.792363 2.416023 4.098526 3.712787 0.000000 4.164452 2.376759 6.661196 5.068212 2.341439 9.276035 8.509199 2.392519 8.608067 7.565174 2.416069 4.947482 5.412349 4.850088 1.394849 6.099739 5.672167 2.789883 4.819746 6.473437 0.000000 4.164444 5.657740 2.376797 7.152915 8.625368 2.341282 9.616496 8.130540 2.392423 9.346937 5.296413 2.411640 5.089368 4.818127 5.851411 1.394963 6.464731 6.031560 2.789826 4.738307 6.982113 0.000000 4.164316 6.734049 6.209956 2.376811 9.190095 9.164524 2.341444 8.665224 8.747817 2.392520 4.852039 5.439051 2.412409 4.905518 6.074590 6.225877 1.394804 4.583716 5.986994 2.789787 6.908623 7.367873 0.000000 4.128307 4.155983 7.033867 4.440431 4.094665 9.372494 6.930547 4.766252 9.142783 6.563880 2.415978 4.910291 4.590974 5.476277 2.789621 6.285651 4.713047 1.394882 4.476063 5.434885 2.415923 7.133822 5.642563 0.000000 4.128236 5.415973 4.155988 6.949254 7.368158 4.094559 9.214880 7.499039 4.766129 9.221611 4.479494 2.411537 4.974884 5.495267 5.107560 2.789571 6.283567 4.767703 1.394898 4.674872 5.896649 2.415908 7.167157 5.604952 0.000000 4.128252 7.193105 5.269355 4.156049 9.848697 7.351404 4.094593 9.489386 7.384150 4.766177 5.239373 4.544057 2.412494 5.229279 6.599563 5.079693 2.789644 5.025592 4.959746 1.394928 7.580454 5.911489 2.415896 6.258295 5.808796 0.000000 4.663979 3.654005 7.417572 5.147203 2.725211 9.825158 8.062245 3.567132 9.416784 7.405803 2.789856 5.429509 5.522231 5.693807 2.415964 6.723364 5.658968 2.416142 5.056088 6.487844 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2.492057 7.237480 7.720256 4.281571 5.540595 8.709288 1.463384 8.016661 8.924512 3.801244 6.505226 9.355884 2.527251 7.680009 9.555047 0.000000 5.379504 7.853153 6.753724 2.859841 9.961230 10.673869 1.387462 9.910697 8.997374 1.278766 5.943704 6.908864 3.808038 5.805567 7.140776 7.374199 2.491150 5.594466 7.904994 4.281677 7.912561 8.692929 1.463250 6.521816 9.139515 3.801948 7.614117 9.487267 2.527657 9.248104 9.369707 0.000000 2.485019 4.341079 2.796969 3.349453 8.303194 6.867756 6.769665 7.001391 5.150903 5.503804 4.081531 3.507825 3.175324 1.103229 4.685245 3.573851 3.546761 5.137093 4.815615 4.155724 6.071298 4.915548 4.725606 6.413592 5.879406 5.195846 6.796656 5.918073 5.429349 7.009723 5.515050 5.551888 0.000000 2.524689 3.264033 4.293786 2.820795 6.880362 8.173882 6.906691 5.668900 6.723528 5.174396 3.261589 4.067696 3.560297 1.102540 3.555765 4.667897 3.617943 4.355202 5.079654 4.869759 4.796554 6.017544 4.961243 5.407261 6.334176 5.935899 5.579590 6.728154 5.970427 5.640945 6.879807 5.550925 1.792999 0.000000 2.567754 2.963629 3.346234 4.312224 7.170083 6.723892 8.210282 5.568087 5.458117 6.748733 3.645364 3.215263 4.106470 1.107971 3.732741 3.548330 4.701137 4.983903 4.194671 5.120514 5.107070 4.706228 6.054876 6.076842 5.207345 6.378869 6.116984 5.417939 6.770778 5.789136 5.512451 6.912548 1.766122 1.810388 0.000000 2.975870 4.624030 5.622168 3.397424 6.052424 8.675369 5.888772 6.299262 7.917360 5.103438 2.171215 4.039234 2.703945 4.608755 3.432718 5.247054 3.067241 1.096607 4.236245 3.302302 3.932272 6.345272 3.902371 2.171192 5.521181 4.085364 3.423393 6.447157 4.339325 5.418191 7.601394 4.848808 5.171384 4.667025 5.363017 0.000000 3.038854 3.431842 4.561936 5.772679 5.787984 6.131700 8.979195 5.175861 6.164126 8.135773 2.701470 2.167239 4.286806 4.501899 3.025664 3.421926 5.481734 3.277458 1.096558 4.556422 3.806285 3.915388 6.633205 4.003279 2.174819 5.873186 4.217864 3.427020 6.784697 4.797873 5.378127 7.870241 5.220818 5.119311 4.497867 3.695250 0.000000 3.037359 6.039610 3.118507 4.558242 8.952186 5.775230 6.132751 8.463262 4.830565 6.163172 4.250243 2.787503 2.165929 4.534299 5.534773 2.966058 3.421830 4.344947 3.551981 1.096325 6.621511 3.847886 3.915427 5.639068 4.315563 2.175047 6.638043 4.438574 3.426979 7.972647 4.685446 5.377995 4.436465 5.271766 5.156366 3.687721 4.016721 0.000000 5.072844 5.318652 7.910825 5.256544 4.714065 10.595591 7.529504 5.861110 10.136710 6.597524 3.460643 5.978689 5.180484 6.490348 3.925019 7.337393 5.311482 2.180777 5.709909 5.761109 3.453383 8.279574 6.004411 1.094398 6.855898 6.402077 2.173109 8.053958 6.511894 4.684188 9.654696 6.592700 7.265516 6.316784 7.076629 2.500432 4.794659 6.041765 0.000000 5.112701 5.382366 5.308508 8.038438 7.534160 4.877464 10.941907 6.772446 5.840459 10.359377 5.184935 3.465893 6.210001 6.342170 5.337606 3.925929 7.563163 5.705331 2.183761 6.057130 5.974261 3.442366 8.586602 6.302372 1.094118 7.271742 6.416059 2.171190 8.442796 6.631765 4.694243 9.943674 6.867813 7.163015 6.074150 5.977233 2.496788 5.165246 6.956095 0.000000 5.107449 8.236166 5.049767 5.307283 10.794205 7.510080 4.878363 10.591222 6.388953 5.840228 6.159445 5.271205 3.463666 6.392455 7.564177 5.283902 3.926457 5.848552 6.003259 2.184519 8.516389 6.034058 3.442469 7.005912 6.673497 1.094205 8.244621 6.686480 2.171005 9.960037 6.517406 4.694514 6.062291 6.926994 7.210911 4.873055 6.348678 2.498625 7.082743 7.431191 0.000000 5.867667 4.572209 8.770788 6.472709 2.265479 11.216733 9.541526 3.934331 10.939992 8.166661 3.943728 6.647791 6.681560 6.863996 3.432685 8.070323 6.904515 3.432584 6.159994 7.502290 2.160896 8.919098 7.895692 2.178219 7.211431 8.417572 1.092542 8.525132 8.593856 2.683770 10.355104 8.433703 7.859962 6.575368 7.132669 4.336211 5.109382 7.644255 2.518555 7.135343 9.164495 0.000000 5.887249 6.793898 4.627306 8.816369 9.742894 2.458563 11.408236 8.627349 4.018593 11.044781 6.694641 3.966697 6.770292 6.753749 7.031436 3.455631 8.183444 7.392678 3.444248 6.367900 7.976708 2.170856 9.086175 8.290541 2.181034 7.468386 8.546089 1.093982 8.754704 8.668600 2.741359 10.506558 6.921618 7.777852 6.393152 7.457819 4.343235 5.344357 8.972232 2.524273 7.446097 9.386811 0.000000 5.874653 8.886549 6.437975 4.627215 11.174963 9.658375 2.460132 11.138664 8.180364 4.018764 6.727847 6.759866 3.962785 6.800309 8.127424 6.959508 3.455117 6.263619 7.656302 3.443882 8.980803 8.002257 2.170512 7.304350 8.611561 2.180972 8.590401 8.765582 1.094018 10.435212 8.511901 2.742024 6.415403 6.974096 7.822082 5.248845 7.810396 4.343266 7.255653 9.395901 2.523396 9.447994 9.641916 0.000000 2.629674 0.992352 4.571781 4.647080 5.242959 7.414300 8.779043 3.686113 6.661005 7.208359 2.514841 3.246113 4.484861 2.357464 1.981038 4.196231 5.135107 3.915895 3.605882 5.545055 3.258711 5.209008 6.571327 4.695320 4.734083 6.887246 4.427833 5.423574 7.320041 3.848653 6.360599 7.433373 3.417680 2.554976 1.982003 4.640299 3.446445 5.511725 5.773827 5.328307 7.725259 5.376169 6.400743 8.404724 0.000000 4.086717 6.330760 1.022252 6.065572 10.323528 3.664721 8.324593 8.992288 1.675817 7.941997 5.908371 3.254667 4.397674 4.105893 6.662162 1.966201 5.453284 6.795463 4.392303 4.231796 8.049257 2.476852 6.219306 8.145030 4.658267 5.167473 8.683698 3.890800 6.082854 9.025002 2.304350 7.453187 3.543161 5.159677 4.104609 6.589932 5.364799 3.760435 8.892427 5.737904 5.445349 9.757838 4.589577 6.940328 5.445146 0.000000 4.065523 5.917978 6.054212 1.021618 8.149995 10.183762 3.670196 7.887942 8.561672 1.680744 4.405638 5.907016 3.252398 4.106699 5.344804 6.578992 1.965505 4.400929 6.890603 4.391942 6.144285 8.001896 2.480174 5.320575 8.249403 4.660011 6.110708 8.732330 3.893530 7.343369 8.838447 2.309205 4.131854 3.559261 5.177132 4.072673 6.749979 5.363111 5.694491 9.037256 5.739763 6.971069 9.813668 4.593394 5.541896 6.903502 0.000000 7.449896 4.772212 10.049676 8.419733 0.994378 12.122294 12.094702 2.344066 12.011820 10.375388 5.732270 8.010296 8.811408 7.832259 4.493484 9.309541 9.118612 5.944886 7.439808 9.791864 3.244868 10.004122 10.331616 5.093239 8.269249 10.922687 3.689276 9.518616 11.165994 1.962061 11.378354 10.847044 8.932399 7.485052 7.683540 7.015842 6.501399 9.811142 5.701674 8.078258 11.719857 3.226942 10.260575 12.118121 5.758683 10.962069 8.960750 0.000000 7.350103 8.869421 4.714344 9.832732 12.511207 0.994836 11.872440 11.110404 2.366626 11.757743 8.790031 5.719123 7.848457 7.652318 9.308061 4.441912 9.107521 9.610621 5.997618 7.300331 10.516457 3.255804 9.786174 10.774723 5.207897 8.110488 11.177639 3.807562 9.320507 11.277712 1.954514 11.134526 7.330342 8.752050 7.303723 9.476805 7.078000 6.407877 11.478504 5.870818 7.946377 12.143568 3.427932 10.054992 8.169885 3.965602 10.728691 13.033702 0.000000 7.333097 9.739760 8.535727 4.715453 11.570878 12.374706 0.994829 11.676715 10.633395 2.365396 7.826892 8.826937 5.716060 7.683452 8.993894 9.226664 4.440691 7.352155 9.810655 5.998050 9.659013 10.506491 3.255509 8.123327 11.015205 5.209272 9.239543 11.328592 3.808734 10.969347 11.089852 1.954109 7.357558 7.362986 8.785267 6.571357 9.764284 7.078458 8.025145 11.805791 5.871809 9.957047 12.320621 3.429895 9.345188 9.147286 3.969817 12.455312 12.771484 0.000000 0.1159073 0.1109940 0.0640124 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= 332 333 334 334 336 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 27028 NPrTT= 139326 LenC2= 21594 LenP2D= 64562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 364 RedAO= T EigKep= 4.71D-04 NBF= 364 NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364 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= 334 335 336 336 336 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1812.93540494883 -1812.90536280750 0.030042141327 -1813.36962263194 -0.464259824435 -1813.41271099373 -0.043088361795 -1813.63615027814 -0.223439284406 -1813.64424094897 -0.008090670829 -1813.64616999035 -0.001929041387 -1813.64663264455 -0.000462654201 -1813.64670444347 -0.000071798919 -1813.64687432453 -0.000169881059 -1813.64689619245 -0.000021867922 -1813.64688835796 0.000007834493 -1813.64689766109 -0.000009303134 -1813.64689796351 -0.000000302418 -1813.64689796844 -0.000000004928 -1813.64689796898 -0.000000000544 -1813.64689796899 -0.000000000004 -1813.64689796906 -0.000000000075 -1813.64689797 18 1.808188609556e+03 -1.102532639504e+04 4.019634900067e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 420506 IEndB= 420506 NGot= 939524096 MDV= 939253091 LenX= 939253091 LenY= 939120154 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. -5.45912568e-01 -1.71093074e+00 -2.35915747e+00 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 14 8 8 8 8 8 8 8 8 8 6 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 0.005808266 -0.002945923 0.008245001 -0.009663776 0.014645360 0.016484884 0.036050266 0.002512084 0.007820934 -0.028199943 0.026114314 0.003910018 0.001682528 0.016306710 -0.032832006 -0.010661407 -0.006991694 -0.022785138 0.005068968 -0.015672386 -0.020981225 -0.004111889 0.012189130 0.029668576 -0.005947506 -0.008451140 0.047391541 0.024717540 0.024869789 0.033117105 -0.001129622 -0.019202676 0.003670553 0.024792406 0.003576584 0.014977396 -0.020720554 0.021044199 0.003408448 0.001930786 0.001432289 0.012209603 0.009546587 -0.001895711 -0.010165263 -0.008646451 -0.000209499 0.003047398 0.007461582 -0.002420085 0.005309008 0.003861461 0.003197272 -0.009399466 -0.007890582 -0.000276306 -0.011375177 0.001361069 -0.010222043 -0.004216971 0.005850856 0.013792436 -0.004635748 -0.019588430 -0.003442429 -0.012949868 0.011673794 -0.017370271 -0.009661059 0.007418759 0.002424702 -0.010276119 -0.008080301 0.002666614 -0.012324382 0.000842759 -0.014309919 -0.006242265 0.010016190 -0.003437170 -0.013900517 -0.000977928 0.005795707 -0.018328009 -0.009332586 -0.013569872 -0.011636526 -0.000106059 -0.012064175 0.010515713 0.008212927 0.007389024 -0.022681197 -0.018246698 -0.009532830 -0.014144086 -0.002697256 -0.005057585 -0.000065293 0.005828318 0.004075044 0.000204390 -0.005325083 0.001654697 0.004000157 -0.000135702 -0.008579562 0.001810360 0.009204066 0.003751129 0.002781695 -0.007011265 0.006447903 0.000884126 0.003788537 -0.000224319 -0.005085341 -0.001276451 0.002252959 -0.005283476 -0.002101723 -0.004983480 -0.002797598 -0.001791444 0.006960952 0.001357211 -0.005604935 -0.003731579 0.001728432 0.006884105 -0.000782706 -0.000177568 -0.013974984 -0.012254007 0.007912764 -0.022156960 -0.005057507 0.012713933 0.022679578 -0.004527397 0.010502140 -0.000893108 0.008265545 0.006918646 -0.009183656 -0.003394126 0.006672547 0.010774952 -0.000758044 0.004681718 0.047391541 0.012236232 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1813.71350499228 -1813.71354661850 -0.000041626226 -1813.71354607622 0.000000542287 -1813.71354690807 -0.000000831851 -1813.71354696367 -0.000000055606 -1813.71354698285 -0.000000019175 -1813.71354698365 -0.000000000802 -1813.71354698375 -0.000000000099 -1813.71354698371 0.000000000041 -1813.71354698 9 1.805713285462e+03 -1.090128668647e+04 3.958972295167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 420506 IEndB= 420506 NGot= 939524096 MDV= 939253091 LenX= 939253091 LenY= 939120154 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. (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 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.464925 -18.834990 -18.832988 -18.797316 -18.795098 -18.793140 -18.793020 -18.792761 -18.790815 -18.749913 -10.063638 -10.061489 -10.025520 -9.996611 -9.994839 -9.983520 -9.945373 -9.943523 -9.933942 -9.932689 -9.930788 -9.930493 -9.927075 -9.920691 -9.920060 -9.918088 -9.915822 -9.915060 -9.914750 -9.907776 -9.906894 -9.880770 -5.084853 -3.495558 -3.495519 -3.494638 -1.043229 -1.041104 -0.998408 -0.987170 -0.985323 -0.977110 -0.954174 -0.952183 -0.916929 -0.798333 -0.796711 -0.783058 -0.723890 -0.719172 -0.703181 -0.692533 -0.689121 -0.676386 -0.635383 -0.624243 -0.622974 -0.598157 -0.580069 -0.577756 -0.571341 -0.561723 -0.558990 -0.527873 -0.511302 -0.500874 -0.493486 -0.482595 -0.475999 -0.462079 -0.452928 -0.450965 -0.440672 -0.439200 -0.433863 -0.427351 -0.425766 -0.423752 -0.415338 -0.413783 -0.406952 -0.394467 -0.390587 -0.385190 -0.376380 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2.533151 2.479224 2.469117 2.600672 2.502444 2.682888 2.927870 2.779139 2.557425 2.933741 2.604391 2.783805 2.695605 2.838188 2.896058 2.817448 2.925203 2.885618 2.885873 2.975785 2.873440 2.947942 2.953725 2.989168 2.963085 2.893416 2.908786 2.894593 2.887980 2.840118 2.840183 2.810045 2.837196 2.864374 2.946456 2.910373 2.897570 2.913700 3.009878 2.870767 2.975074 2.974409 2.903617 3.009809 2.801480 2.899539 3.018865 2.921139 2.941396 2.805647 2.775319 3.021415 2.838854 2.941280 2.924668 2.935377 4.871650 4.877841 4.849705 5.196192 5.197237 5.207232 5.160830 5.151543 5.159521 9.746404 9.764158 9.752341 22.288910 57.406479 57.406511 57.408409 57.403396 57.402854 57.403572 57.406220 57.405870 57.405782 57.403314 57.404343 57.403773 57.397841 57.397244 57.398226 57.397870 57.396740 57.397294 57.398026 57.382853 57.383631 57.383552 105.853228 105.853236 105.853371 105.841678 105.841634 105.844126 105.844166 105.843511 105.841674 370.052613 1.805713285462D+03 PT38758.700S Sat Sep 9 11:25:34 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Si O O O O O O O O O C 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 1.377456 -0.370104 -0.404391 -0.400225 -0.421893 -0.402143 -0.402667 -0.212830 -0.266434 -0.265989 -0.295381 -0.335210 -0.301776 -0.995079 0.087225 0.130995 0.141519 -0.301324 -0.228602 -0.258753 0.151296 0.078892 0.076010 -0.277257 -0.277399 -0.271088 -0.318853 -0.325921 -0.328171 0.074715 0.078316 0.076774 0.261711 0.278502 0.227286 0.266039 0.273729 0.262773 0.237297 0.242620 0.239194 0.270015 0.269880 0.268504 0.369861 0.381583 0.379769 0.381918 0.389431 0.388180 0.00000 -18.79314 -18.79302 -18.79276 -18.79081 -18.74991 -10.06364 -10.06149 -10.02552 -9.99661 -9.99484 -9.98352 -9.94537 -9.94352 -9.93394 -9.93269 -9.93079 -9.93049 -9.92708 -9.92069 -9.92006 -9.91809 -9.91582 -9.91506 -9.91475 -9.90778 -9.90689 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-0.00038 0.00014 -0.00424 -0.00006 0.00253 0.00308 0.00049 -0.00574 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74953 1.22056 0.89688 1.08268 0.80925 0.27117 1.97302 1.97343 1.97554 0.01074 0.01044 0.00934 0.43458 0.44003 0.46428 0.03987 0.06863 0.14821 1.13231 0.85937 0.95120 0.90523 1.18045 1.16289 1.11010 0.40342 0.33620 0.33212 1.13228 0.85944 0.94336 0.91241 1.20785 1.11161 1.14232 0.41129 0.32208 0.38077 1.13228 0.85944 0.94378 0.91046 1.13472 1.17123 1.15635 0.31096 0.40791 0.39347 1.13237 0.85939 0.95168 0.89567 1.22952 0.99383 1.21766 0.47908 0.23507 0.46592 1.13234 0.85939 0.95300 0.88929 1.03610 1.18377 1.23280 0.26223 0.40662 0.46298 1.13234 0.85940 0.95291 0.88945 1.05827 1.15574 1.23857 0.27636 0.38725 0.46961 1.13255 0.85912 0.97883 0.85631 1.04203 1.28282 1.04475 0.31662 0.41462 0.29021 1.13249 0.85924 0.96429 0.88382 1.23486 1.10017 1.05070 0.44542 0.34309 0.31692 1.13249 0.85924 0.96448 0.88373 1.22203 1.10994 1.05345 0.42893 0.34441 0.33123 1.17433 0.81396 0.72027 0.64251 0.84766 0.90530 0.86411 0.20192 -0.02613 0.16571 1.17435 0.81389 0.72262 0.66897 0.92670 0.84272 0.84331 0.08329 0.08071 0.15283 1.17433 0.81391 0.72385 0.67184 0.88006 0.90337 0.83473 -0.02078 0.16198 0.17439 1.17416 0.81439 0.70434 0.84389 0.91658 0.92231 0.91575 0.20197 0.25834 0.26627 1.17448 0.81368 0.76856 0.42819 0.77675 0.95881 0.77652 0.11548 0.00823 0.09569 1.17448 0.81364 0.76831 0.43274 0.91321 0.82448 0.77506 -0.03189 0.11091 0.11082 1.17448 0.81364 0.76903 0.42425 0.91960 0.81815 0.77625 0.03504 0.02346 0.12620 1.17444 0.81397 0.75915 0.55597 0.80224 0.94956 0.84073 0.13137 0.14461 0.09664 1.17446 0.81396 0.76060 0.56080 0.91155 0.85922 0.81289 0.04244 0.19245 0.11843 1.17446 0.81396 0.76057 0.55684 0.92402 0.85811 0.80341 0.19313 0.01861 0.14676 1.17427 0.81393 0.74624 0.46205 0.86946 0.87447 0.88652 0.08615 -0.04572 0.00397 1.17422 0.81395 0.74260 0.44347 0.88481 0.87830 0.88808 -0.06987 0.06794 0.07839 1.17422 0.81395 0.74273 0.44365 0.86894 0.89952 0.88312 0.00823 -0.03850 0.10730 1.17436 0.81413 0.74854 0.53347 0.84086 0.91000 0.87257 0.21733 -0.03392 0.19216 1.17437 0.81413 0.75015 0.53207 0.89535 0.87039 0.85430 0.01338 0.14799 0.20125 1.17436 0.81414 0.74958 0.53169 0.89430 0.88257 0.84433 0.02584 0.13351 0.20666 1.17442 0.81394 0.75640 0.58514 0.80085 0.95867 0.83891 0.16581 0.07586 0.13228 1.17441 0.81396 0.75553 0.58974 0.94072 0.84278 0.81576 0.15423 0.09550 0.14569 1.17441 0.81396 0.75527 0.58972 0.91355 0.88253 0.80359 0.07416 0.16915 0.15395 1.17464 0.81380 0.80147 0.26022 0.77025 0.87885 0.78767 0.14134 0.14578 0.13533 1.17462 0.81379 0.80228 0.23581 0.80640 0.84877 0.78857 0.07437 0.15592 0.14428 1.17462 0.81379 0.80237 0.23508 0.88890 0.77015 0.78488 0.13230 0.09108 0.15106 0.50000 0.21906 0.50101 0.22147 0.50479 0.27701 0.51618 0.23985 0.51394 0.22609 0.51558 0.23798 0.51536 0.25086 0.51434 0.24529 0.51476 0.24782 0.51110 0.20245 0.51142 0.21400 0.51153 0.21504 0.48041 0.14675 0.44363 0.16464 0.44369 0.16262 0.47380 0.14700 0.46940 0.13735 0.46949 0.13764 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Si O O O O O O O O O C 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 1.421833 -0.373295 -0.423393 -0.420609 -0.460194 -0.418527 -0.419885 -0.217854 -0.331005 -0.329934 -0.309621 -0.309386 -0.317690 -1.017991 0.083613 0.108234 0.119908 -0.268675 -0.246799 -0.249861 0.128650 0.098118 0.096847 -0.269500 -0.253385 -0.256980 -0.302281 -0.328332 -0.330292 0.090649 0.155201 0.155770 0.280940 0.277523 0.218197 0.243963 0.259965 0.246436 0.233778 0.240375 0.237423 0.286450 0.274578 0.273436 0.372842 0.391737 0.393695 0.379199 0.393252 0.392876 0.00000 -2.36552039e-01 -1.96720567e+00 -1.31149801e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6013 -5.0001 -3.3335 6.0395 -158.3716 -188.7550 -190.0352 0.5774 0.9796 -6.2668 20.6823 -9.7010 -10.9813 0.5774 0.9796 -6.2668 -61.0014 -5.6412 9.7267 72.4794 -144.8654 -11.0045 1.6673 2.2258 -65.6975 -3.2920 -7612.1906 -8606.8611 -1571.6143 -111.5985 -97.2929 52.6849 54.6094 -93.1523 273.2214 -2559.6034 -1874.0742 -1934.1066 -22.5369 105.8600 -55.8647 0 -1813.713547 5.965E-9 2.796E-5 15.3768089,-7.2124817,-8.1643272,0.4292721,0.7282948,-4.6592173 C01 [X(C22H18O9Si1)] -0.236552 -1.9672057 -1.311498 @ -0.000033275 0.000034816 -0.000016866 -0.000017350 0.000041926 -0.000010031 0.000005263 -0.000017351 -0.000002571 -0.000006849 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AuxInfo=1/0/N:14,24,25,26,27,28,29,18,19,20,21,22,23,11,12,13,15,16,17,30,31,32,2,3,4,5,8,6,9,7,10,1/E:(2,3,4)(5,6,7)(8,9,10)(11,12,13)(14,15,16)(17,18,19)(20,21,22)(23,24,25)(26,28,30)(27,29,31)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,29.1,31.1/rA:50SiOOOOOOO1O1O1C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s1;s1;s1;s2s11;s3s12;s4s13;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21s24;s22s25;s23s26;s5s8s21;s6s9s22;s7s10s23;s14;s14;s14;s18;s19;s20;s24;s25;s26;s27;s28;s29;s2;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000167778 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H18O9Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 436.3154999999997 0 1 AuxInfo=1/0/N:14,24,25,26,27,28,29,18,19,20,21,22,23,11,12,13,15,16,17,30,31,32,2,3,4,5,8,6,9,7,10,1/E:(2,3,4)(5,6,7)(8,9,10)(11,12,13)(14,15,16)(17,18,19)(20,21,22)(23,24,25)(26,28,30)(27,29,31)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,29.1,31.1/rA:50SiOOOOOOO1O1O1C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s1;s1;s1;s2s11;s3s12;s4s13;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21s24;s22s25;s23s26;s5s8s21;s6s9s22;s7s10s23;s14;s14;s14;s18;s19;s20;s24;s25;s26;s27;s28;s29;s2;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8234.inp" -scrdir="/scratch/" chk=000167778-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 000167778 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 28 16 16 16 16 16 16 16 16 16 12 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 27.9769284 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 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| 0.000246 0.000063 0.069559 0.024467 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.607892e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3322.8875524924 364 852 364 118 118 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 436.3154999999997 AuxInfo=1/0/N:14,24,25,26,27,28,29,18,19,20,21,22,23,11,12,13,15,16,17,30,31,32,2,3,4,5,8,6,9,7,10,1/E:(2,3,4)(5,6,7)(8,9,10)(11,12,13)(14,15,16)(17,18,19)(20,21,22)(23,24,25)(26,28,30)(27,29,31)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,29.1,31.1/rA:50SiOOOOOOO1O1O1C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s1;s1;s1;s2s11;s3s12;s4s13;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21s24;s22s25;s23s26;s5s8s21;s6s9s22;s7s10s23;s14;s14;s14;s18;s19;s20;s24;s25;s26;s27;s28;s29;s2;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.228856 0.000000 3.064608 5.441635 0.000000 3.043926 5.069398 5.168137 0.000000 6.680145 4.267305 9.383847 7.601477 0.000000 6.630310 8.061725 4.241609 9.252946 11.592958 0.000000 6.615027 9.201350 7.719385 4.243594 11.189088 11.467202 0.000000 5.828360 2.741064 8.132284 7.207964 2.315737 10.251800 11.244491 0.000000 5.544756 7.493814 2.584643 7.715398 11.420717 2.314031 9.778553 10.020519 0.000000 5.526796 7.578175 7.188262 2.586851 9.539021 11.276080 2.313985 9.474067 9.560745 0.000000 1.924978 2.461405 4.897801 3.513306 4.888034 7.962647 7.204963 4.472300 7.240211 5.902344 0.000000 1.921019 3.817921 2.399906 4.893840 7.308521 4.903144 8.006202 6.299337 4.297023 7.256148 3.075844 0.000000 1.912112 5.017979 3.496937 2.397059 7.946371 7.229025 4.900802 7.465440 5.904593 4.294562 3.104598 3.116325 0.000000 1.915926 3.252380 3.231600 3.229101 7.213023 7.073464 7.108713 5.906091 5.644968 5.661097 3.186263 3.140056 3.167574 0.000000 2.956800 1.394333 5.691385 4.522216 3.750261 8.455932 8.446744 3.047114 7.900540 6.923134 1.429549 3.797629 4.451435 3.624661 0.000000 2.913877 4.922971 1.382980 5.607589 8.653144 3.723398 8.375806 7.465389 2.872280 7.816897 4.422577 1.425044 3.720336 3.596153 5.119408 0.000000 2.898204 5.616711 4.602936 1.381310 8.245345 8.544568 3.723280 7.911323 7.037797 2.870959 3.712551 4.449291 1.423949 3.619180 4.985651 5.038101 0.000000 2.893912 3.728360 5.794895 3.673257 4.993110 8.767943 6.736166 5.215286 8.110212 5.645897 1.416789 3.965105 3.286104 4.375587 2.437630 5.307897 3.690362 0.000000 2.929746 3.861650 3.678321 5.882335 6.765260 5.062962 8.982589 5.906483 5.087634 8.252097 3.278222 1.414460 4.142808 4.269821 3.731344 2.426711 5.467010 3.999928 0.000000 2.923351 6.074855 3.515786 3.675816 8.904716 6.715940 5.063970 8.504342 5.514585 5.087149 4.107626 3.349648 1.412490 4.306881 5.483498 3.660871 2.427190 4.085707 4.251979 0.000000 4.292920 2.414402 7.080131 5.454761 2.398581 9.624576 9.175830 2.473896 9.237623 7.623167 2.494400 5.054054 5.575497 5.007917 1.431701 6.423358 5.978342 2.835700 4.722146 6.553251 0.000000 4.266247 5.846372 2.462169 7.030215 9.403787 2.410267 9.621224 8.175279 2.424936 9.204260 5.555659 2.493077 5.041250 4.937608 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7.085917 2.858379 7.919766 10.803281 1.386896 10.202950 9.462675 1.279230 9.935359 6.876315 3.810795 5.959994 5.777343 7.456704 2.492057 7.237479 7.720256 4.281571 5.540595 8.709289 1.463384 8.016661 8.924513 3.801244 6.505226 9.355884 2.527252 7.680009 9.555047 0.000000 5.379504 7.853153 6.753724 2.859841 9.961230 10.673870 1.387462 9.910697 8.997374 1.278766 5.943704 6.908864 3.808038 5.805567 7.140776 7.374199 2.491150 5.594466 7.904994 4.281677 7.912562 8.692929 1.463251 6.521816 9.139515 3.801948 7.614117 9.487267 2.527657 9.248104 9.369707 0.000000 2.485020 4.341079 2.796968 3.349454 8.303194 6.867756 6.769665 7.001392 5.150902 5.503804 4.081531 3.507826 3.175325 1.103229 4.685246 3.573851 3.546761 5.137093 4.815615 4.155724 6.071299 4.915548 4.725605 6.413592 5.879406 5.195846 6.796656 5.918073 5.429349 7.009724 5.515050 5.551888 0.000000 2.524689 3.264033 4.293786 2.820795 6.880362 8.173882 6.906691 5.668900 6.723527 5.174395 3.261589 4.067696 3.560297 1.102539 3.555765 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3.915388 6.633204 4.003278 2.174820 5.873185 4.217864 3.427020 6.784697 4.797873 5.378128 7.870241 5.220818 5.119311 4.497868 3.695250 0.000000 3.037359 6.039611 3.118507 4.558243 8.952187 5.775230 6.132751 8.463263 4.830565 6.163172 4.250243 2.787503 2.165929 4.534299 5.534774 2.966059 3.421830 4.344947 3.551981 1.096325 6.621512 3.847886 3.915426 5.639069 4.315563 2.175046 6.638044 4.438574 3.426979 7.972647 4.685446 5.377995 4.436465 5.271766 5.156366 3.687721 4.016722 0.000000 5.072843 5.318652 7.910824 5.256545 4.714064 10.595591 7.529505 5.861110 10.136709 6.597524 3.460642 5.978688 5.180483 6.490348 3.925019 7.337393 5.311481 2.180776 5.709908 5.761109 3.453383 8.279573 6.004411 1.094397 6.855897 6.402076 2.173109 8.053957 6.511894 4.684187 9.654696 6.592700 7.265516 6.316783 7.076628 2.500431 4.794658 6.041765 0.000000 5.112701 5.382366 5.308508 8.038438 7.534160 4.877465 10.941907 6.772445 5.840459 10.359377 5.184934 3.465893 6.210001 6.342171 5.337606 3.925928 7.563162 5.705331 2.183760 6.057130 5.974261 3.442366 8.586601 6.302372 1.094118 7.271742 6.416058 2.171190 8.442796 6.631765 4.694244 9.943674 6.867813 7.163014 6.074150 5.977233 2.496788 5.165246 6.956094 0.000000 5.107449 8.236165 5.049767 5.307283 10.794205 7.510080 4.878363 10.591221 6.388952 5.840228 6.159444 5.271204 3.463665 6.392455 7.564176 5.283901 3.926458 5.848551 6.003259 2.184518 8.516389 6.034057 3.442469 7.005911 6.673496 1.094205 8.244621 6.686480 2.171005 9.960037 6.517405 4.694515 6.062291 6.926993 7.210910 4.873055 6.348677 2.498624 7.082742 7.431190 0.000000 5.867667 4.572210 8.770787 6.472710 2.265479 11.216733 9.541527 3.934331 10.939992 8.166661 3.943728 6.647792 6.681560 6.863996 3.432685 8.070323 6.904515 3.432584 6.159995 7.502290 2.160896 8.919098 7.895691 2.178219 7.211431 8.417571 1.092542 8.525132 8.593856 2.683771 10.355105 8.433703 7.859962 6.575367 7.132669 4.336212 5.109382 7.644256 2.518554 7.135343 9.164495 0.000000 5.887250 6.793898 4.627306 8.816370 9.742894 2.458564 11.408236 8.627349 4.018593 11.044782 6.694642 3.966698 6.770292 6.753750 7.031436 3.455631 8.183443 7.392679 3.444248 6.367900 7.976708 2.170856 9.086175 8.290541 2.181034 7.468386 8.546089 1.093982 8.754704 8.668600 2.741359 10.506558 6.921618 7.777852 6.393153 7.457820 4.343236 5.344357 8.972232 2.524273 7.446097 9.386811 0.000000 5.874652 8.886549 6.437974 4.627215 11.174962 9.658374 2.460132 11.138664 8.180364 4.018763 6.727846 6.759865 3.962785 6.800309 8.127423 6.959508 3.455117 6.263619 7.656302 3.443882 8.980804 8.002256 2.170512 7.304350 8.611561 2.180971 8.590401 8.765581 1.094017 10.435212 8.511900 2.742024 6.415403 6.974096 7.822081 5.248844 7.810395 4.343265 7.255652 9.395900 2.523396 9.447994 9.641916 0.000000 2.629674 0.992352 4.571781 4.647080 5.242959 7.414300 8.779043 3.686113 6.661004 7.208359 2.514842 3.246114 4.484862 2.357464 1.981038 4.196231 5.135106 3.915896 3.605883 5.545055 3.258712 5.209008 6.571326 4.695320 4.734084 6.887245 4.427833 5.423574 7.320042 3.848653 6.360599 7.433373 3.417680 2.554976 1.982003 4.640299 3.446445 5.511725 5.773826 5.328307 7.725258 5.376169 6.400743 8.404724 0.000000 4.086717 6.330759 1.022252 6.065571 10.323527 3.664721 8.324593 8.992287 1.675817 7.941996 5.908370 3.254667 4.397674 4.105893 6.662162 1.966201 5.453283 6.795462 4.392303 4.231796 8.049256 2.476852 6.219305 8.145030 4.658266 5.167473 8.683698 3.890800 6.082854 9.025001 2.304350 7.453186 3.543161 5.159677 4.104609 6.589932 5.364798 3.760435 8.892426 5.737904 5.445348 9.757837 4.589577 6.940327 5.445145 0.000000 4.065523 5.917978 6.054212 1.021617 8.149995 10.183762 3.670196 7.887942 8.561671 1.680744 4.405638 5.907015 3.252398 4.106699 5.344803 6.578992 1.965505 4.400929 6.890603 4.391942 6.144285 8.001896 2.480174 5.320575 8.249403 4.660011 6.110708 8.732329 3.893530 7.343369 8.838447 2.309205 4.131854 3.559260 5.177132 4.072672 6.749979 5.363111 5.694491 9.037255 5.739762 6.971069 9.813668 4.593394 5.541896 6.903501 0.000000 7.449896 4.772212 10.049675 8.419734 0.994379 12.122294 12.094703 2.344067 12.011820 10.375388 5.732270 8.010297 8.811408 7.832259 4.493485 9.309540 9.118612 5.944886 7.439809 9.791864 3.244867 10.004122 10.331616 5.093238 8.269250 10.922687 3.689275 9.518616 11.165994 1.962061 11.378355 10.847044 8.932399 7.485052 7.683540 7.015842 6.501399 9.811143 5.701674 8.078257 11.719857 3.226943 10.260575 12.118121 5.758683 10.962068 8.960750 0.000000 7.350103 8.869421 4.714344 9.832732 12.511207 0.994835 11.872440 11.110404 2.366627 11.757743 8.790031 5.719123 7.848457 7.652318 9.308061 4.441912 9.107521 9.610621 5.997618 7.300331 10.516457 3.255804 9.786174 10.774724 5.207897 8.110488 11.177639 3.807562 9.320507 11.277712 1.954514 11.134526 7.330342 8.752050 7.303723 9.476805 7.078000 6.407877 11.478504 5.870819 7.946377 12.143568 3.427932 10.054991 8.169885 3.965602 10.728691 13.033703 0.000000 7.333097 9.739761 8.535727 4.715453 11.570878 12.374706 0.994828 11.676715 10.633395 2.365396 7.826892 8.826936 5.716060 7.683451 8.993894 9.226664 4.440692 7.352155 9.810655 5.998050 9.659013 10.506491 3.255510 8.123327 11.015205 5.209272 9.239543 11.328592 3.808734 10.969348 11.089852 1.954109 7.357558 7.362986 8.785267 6.571356 9.764283 7.078458 8.025145 11.805791 5.871809 9.957047 12.320622 3.429895 9.345188 9.147285 3.969818 12.455312 12.771485 0.000000 C22H18O9Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 436.3154999999997 AuxInfo=1/0/N:14,24,25,26,27,28,29,18,19,20,21,22,23,11,12,13,15,16,17,30,31,32,2,3,4,5,8,6,9,7,10,1/E:(2,3,4)(5,6,7)(8,9,10)(11,12,13)(14,15,16)(17,18,19)(20,21,22)(23,24,25)(26,28,30)(27,29,31)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,29.1,31.1/rA:50SiOOOOOOO1O1O1C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s1;s1;s1;s2s11;s3s12;s4s13;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21s24;s22s25;s23s26;s5s8s21;s6s9s22;s7s10s23;s14;s14;s14;s18;s19;s20;s24;s25;s26;s27;s28;s29;s2;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1159072 0.1109940 0.0640124 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= 27028 NPrTT= 139326 LenC2= 21594 LenP2D= 64562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 364 RedAO= T EigKep= 4.71D-04 NBF= 364 NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364 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= 334 334 335 336 336 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1813.03934484162 -1813.25939983085 -0.220054989232 -1813.42981522176 -0.170415390914 -1811.90472763090 1.525087590860 -1813.56997359294 -1.665245962040 -1813.69949157811 -0.129517985160 -1813.71176539872 -0.012273820610 -1813.71309960800 -0.001334209281 -1813.71323297765 -0.000133369656 -1813.71329270942 -0.000059731763 -1813.71335121890 -0.000058509484 -1813.71337238686 -0.000021167963 -1813.71335868701 0.000013699857 -1813.71337514252 -0.000016455513 -1813.71337572110 -0.000000578578 -1813.71337572587 -0.000000004769 -1813.71337572670 -0.000000000834 -1813.71337572684 -0.000000000142 -1813.71337572681 0.000000000027 -1813.71337573 19 1.805714152804e+03 -1.090128809569e+04 3.958973014670e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 421102 IEndB= 421102 NGot= 939524096 MDV= 939252495 LenX= 939252495 LenY= 939119558 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523228 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= 680000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.90D-14 1.00D-09 XBig12= 7.41D+02 1.25D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.90D-14 1.00D-09 XBig12= 2.60D+02 2.80D+00. 150 vectors produced by pass 2 Test12= 2.90D-14 1.00D-09 XBig12= 1.25D+00 9.67D-02. 150 vectors produced by pass 3 Test12= 2.90D-14 1.00D-09 XBig12= 1.06D-03 2.18D-03. 131 vectors produced by pass 4 Test12= 2.90D-14 1.00D-09 XBig12= 2.48D-07 2.66D-05. 30 vectors produced by pass 5 Test12= 2.90D-14 1.00D-09 XBig12= 3.73D-11 9.29D-07. 3 vectors produced by pass 6 Test12= 2.90D-14 1.00D-09 XBig12= 9.15D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 764 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 308.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.355 2.652 345.931 -0.685 0.213 225.616 641.755 9.514 635.665 -7.205 -4.037 501.626 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12667.600S Sat Sep 9 12:18:44 2017 -65.46491 -18.83500 -18.83298 -18.79732 -18.79509 -18.79314 -18.79303 -18.79276 -18.79080 -18.74991 -10.06365 -10.06148 -10.02551 -9.99662 -9.99483 -9.98351 -9.94538 -9.94351 -9.93394 -9.93268 -9.93079 -9.93048 -9.92706 -9.92068 -9.92005 -9.91808 -9.91582 -9.91505 -9.91473 -9.90775 -9.90688 -9.88077 -5.08484 -3.49555 -3.49551 -3.49463 -1.04324 -1.04110 -0.99841 -0.98718 -0.98532 -0.97711 -0.95419 -0.95217 -0.91693 -0.79832 -0.79670 -0.78304 -0.72389 -0.71917 -0.70317 -0.69253 -0.68912 -0.67638 -0.63538 -0.62425 -0.62297 -0.59815 -0.58007 -0.57775 -0.57134 -0.56172 -0.55899 -0.52787 -0.51129 -0.50087 -0.49348 -0.48259 -0.47600 -0.46207 -0.45294 -0.45096 -0.44067 -0.43920 -0.43386 -0.42734 -0.42578 -0.42374 -0.41534 -0.41378 -0.40695 -0.39447 -0.39058 -0.38519 -0.37638 -0.37365 -0.37207 -0.36506 -0.36175 -0.35852 -0.35554 -0.35323 -0.35063 -0.34402 -0.34287 -0.34070 -0.32903 -0.32776 -0.32254 -0.31270 -0.30920 -0.30341 -0.29847 -0.29747 -0.29632 -0.29098 -0.28638 -0.28088 -0.25946 -0.25914 -0.25730 -0.25262 -0.25050 -0.23550 -0.21897 -0.21697 -0.21320 -0.20561 -0.10784 -0.10583 -0.08140 -0.05769 -0.05327 -0.04254 -0.01761 -0.01537 0.00488 0.02015 0.02131 0.02677 0.05081 0.06087 0.06252 0.06845 0.07634 0.08445 0.08889 0.09962 0.10291 0.10918 0.11437 0.11673 0.12204 0.12378 0.12656 0.13674 0.14007 0.14318 0.14579 0.15003 0.15735 0.16206 0.16307 0.16846 0.17259 0.17355 0.17826 0.19111 0.19292 0.19856 0.19979 0.20870 0.21684 0.21950 0.22497 0.22931 0.23548 0.23990 0.24234 0.24477 0.24781 0.25117 0.25321 0.25798 0.26390 0.26442 0.27087 0.27475 0.28102 0.28395 0.28840 0.29461 0.30073 0.30606 0.32048 0.32588 0.32672 0.32940 0.33687 0.34139 0.34634 0.34893 0.35651 0.36228 0.36703 0.37207 0.37443 0.37589 0.37853 0.38254 0.38342 0.38819 0.39188 0.39244 0.39499 0.39831 0.40001 0.40273 0.40988 0.41184 0.42131 0.42915 0.43065 0.43552 0.43746 0.44032 0.44371 0.44768 0.45781 0.46457 0.47346 0.48305 0.48893 0.49229 0.50524 0.51312 0.51858 0.52801 0.52929 0.53204 0.54004 0.54742 0.55092 0.56568 0.57145 0.58174 0.58595 0.58802 0.59733 0.60877 0.60951 0.61441 0.62811 0.62983 0.63532 0.64047 0.64491 0.65366 0.66550 0.66820 0.67217 0.69038 0.69516 0.70707 0.71953 0.72131 0.72927 0.73490 0.74008 0.75131 0.75682 0.76072 0.76643 0.77278 0.77923 0.79539 0.80409 0.80663 0.81058 0.81366 0.81639 0.82288 0.84609 0.85527 0.88837 0.89123 0.90922 0.91636 0.93105 0.93959 0.94583 0.94892 0.95682 0.96378 0.97189 0.97629 0.99470 1.00400 1.00688 1.01390 1.01972 1.03504 1.03577 1.04029 1.05379 1.07076 1.07720 1.09598 1.10535 1.11584 1.12919 1.13645 1.14328 1.16264 1.17210 1.17739 1.19920 1.21622 1.22475 1.23798 1.24477 1.25761 1.29818 1.31043 1.35153 1.36156 1.45292 1.46752 1.48233 1.55951 1.56278 1.60138 1.69839 1.70075 1.73821 1.76606 1.78058 1.78637 5.14534 5.18120 5.18440 5.74154 22.30273 22.30821 22.33959 22.46994 22.47313 22.50214 22.56644 22.57477 22.58513 22.58669 22.59200 22.59788 22.60960 22.67345 22.67798 22.68683 22.69081 22.69248 22.70518 22.77254 22.77442 22.78680 41.43792 41.43994 41.47240 41.51664 41.51884 41.54198 41.54293 41.54649 41.56178 143.12346 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Si O O O O O O O O O C 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 1.421984 -0.373295 -0.423410 -0.420722 -0.460193 -0.418490 -0.419919 -0.217851 -0.330942 -0.329976 -0.309389 -0.309197 -0.317621 -1.018114 0.083340 0.108120 0.120043 -0.268683 -0.246829 -0.250046 0.128881 0.098289 0.096875 -0.269502 -0.253463 -0.256986 -0.302460 -0.328290 -0.330232 0.090565 0.155020 0.155849 0.280944 0.277507 0.218165 0.243936 0.259926 0.246514 0.233752 0.240408 0.237407 0.286493 0.274592 0.273414 0.372826 0.391754 0.393698 0.379200 0.393254 0.392854 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 26 27 28 29 30 31 32 Si O O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C 1.421984 -0.000469 -0.031656 -0.027024 -0.080994 -0.025236 -0.027064 -0.217851 -0.330942 -0.329976 -0.309389 -0.309197 -0.317621 -0.241498 0.083340 0.108120 0.120043 -0.024747 0.013097 -0.003532 0.128881 0.098289 0.096875 -0.035750 -0.013055 -0.019579 -0.015967 -0.053698 -0.056818 0.090565 0.155020 0.155849 0.00000 1.50707085e+00 1.14104250e+00 -1.43941026e+00 3.54354812e+02 2.65244606e+00 3.45931134e+02 -6.85159905e-01 2.12510974e-01 2.25615926e+02 -7.4620 -5.6151 -3.6893 -0.0006 0.0008 0.0011 8.5984 18.8148 21.9861 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 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|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 8.3012 18.7417 21.9722 25.0707 30.7561 31.4692 35.3974 76.2504 79.4497 82.4527 108.6015 116.8904 123.1209 138.0277 140.6301 143.9712 166.3555 185.4294 186.3267 196.1968 212.9960 233.4883 251.1567 256.0963 260.9277 271.7336 273.8316 335.2381 351.6231 362.6558 366.2847 384.5872 403.8808 410.6186 422.6222 437.5405 439.6660 471.5823 473.8281 489.2252 531.1959 535.6346 536.5509 540.3792 543.0106 544.5086 574.9235 584.6041 587.7378 589.1870 591.3481 594.2094 614.7583 629.0811 635.4984 690.0392 699.3491 703.5943 712.1598 761.3341 763.1484 768.9904 770.1207 791.3689 794.2786 808.3310 811.6123 816.2294 820.8389 831.4730 832.3186 846.2773 853.6984 859.9287 869.8277 953.5272 955.0426 958.3681 989.9925 991.6738 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