Gaussian 09 GINC-KIMIK2032 CBGUSER 000110812 EM64L-G09RevD.01 9-Aug-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 290.21149999999983 0 1 AuxInfo=1/0/N:21,22,23,14,16,17,20,19,13,12,8,7,10,9,6,11,15,18,3,5,4,1,2/E:(2,3)(5,6)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,17.3,18.3,22.1,23.1/rA:50O1O1NNNCCCC3C3CC3C3CC3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s6;s8s9;s4;s9;s10;s11;s1s5s11;s4;s4;s2s3s5;s12;s13s19;s14;s16;s17;s6;s7;s7;s8;s8;s11;s3;s12;s13;s14;s14;s16;s16;s17;s17;s19;s20;s5;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27813.inp" -scrdir="/scratch/" chk=000110812.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 000110812 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 16 16 14 14 14 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 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 13 13 14 14 14 16 16 16 17 17 17 19 19 20 21 21 21 22 22 22 23 23 23 15 18 6 18 30 11 16 17 15 18 41 7 9 24 8 25 26 10 27 28 10 12 13 14 15 29 19 31 20 32 21 33 34 22 35 36 23 37 38 20 39 40 42 43 44 45 46 47 48 49 50 1.2292 1.2299 1.4382 1.3936 1.0159 1.4633 1.4621 1.4621 1.3966 1.4029 1.016 1.5408 1.4988 1.0955 1.5382 1.0995 1.0952 1.4961 1.0936 1.0948 1.4008 1.3856 1.3848 1.5334 1.5264 1.0961 1.3963 1.0848 1.3965 1.0846 1.5237 1.0972 1.0936 1.5192 1.0962 1.0938 1.5193 1.0955 1.0964 1.4039 1.0867 1.0867 1.0949 1.0949 1.0943 1.0928 1.0928 1.0975 1.0956 1.094 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 6 6 18 11 11 16 15 15 18 3 3 3 7 7 9 6 6 6 8 8 25 7 7 7 10 10 27 6 6 10 8 8 9 4 4 4 14 14 15 9 9 19 10 10 20 11 11 11 21 21 33 1 1 5 4 4 4 22 22 35 4 4 4 23 23 37 2 2 3 12 12 20 13 13 19 14 14 14 42 42 43 16 16 16 45 45 46 17 17 17 48 48 49 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 18 30 30 16 17 17 18 41 41 7 9 24 9 24 24 8 25 26 25 26 26 10 27 28 27 28 28 10 12 12 9 13 13 14 15 29 15 29 29 19 31 31 20 32 32 21 33 34 33 34 34 5 11 11 22 35 36 35 36 36 23 37 38 37 38 38 3 5 5 20 39 39 19 40 40 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 123.4135 118.5225 118.0108 110.4287 110.4266 110.4888 125.2684 118.4651 116.2658 112.2044 111.6931 109.9026 101.0943 110.0924 111.6117 106.7585 108.7985 113.6046 108.3656 112.0428 107.1398 101.2033 111.3575 111.2019 112.5494 110.1564 110.1114 110.9478 128.0848 120.9544 110.935 127.9466 121.0798 109.2613 106.3921 112.049 112.4704 108.4913 108.2152 118.3338 121.1488 120.5173 118.2939 121.1771 120.529 112.223 110.9652 112.377 108.6288 104.4726 107.8619 125.0523 122.7503 112.1741 111.1887 110.5668 113.1942 108.9278 111.1373 101.3596 111.184 114.459 109.9965 110.8634 104.2181 105.4634 124.5555 124.5123 110.9321 120.6645 119.7519 119.5828 120.6691 119.7471 119.5832 111.0285 110.1353 111.5586 107.9919 108.398 107.5931 113.9777 114.155 108.0158 109.2916 105.3637 105.2819 111.8244 112.6279 109.5152 109.0003 107.1416 106.4479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D124 D125 D126 D127 D128 D129 D130 D131 D132 18 18 18 30 30 30 6 6 30 30 16 16 16 17 17 17 11 11 11 17 17 17 11 11 11 16 16 16 18 18 41 41 15 15 41 41 3 3 3 9 9 9 24 24 24 3 3 7 7 24 24 6 6 6 25 25 25 26 26 26 7 7 27 27 28 28 6 6 12 12 6 6 10 10 8 8 9 9 4 4 4 15 15 15 29 29 29 4 4 14 14 29 29 9 9 31 31 10 10 32 32 11 11 11 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 4 4 4 37 37 37 38 38 38 12 12 39 39 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 6 6 6 6 6 6 18 18 18 18 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 15 15 15 15 18 18 18 18 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 20 20 20 20 7 9 24 7 9 24 2 5 2 5 14 15 29 14 15 29 22 35 36 22 35 36 23 37 38 23 37 38 1 11 1 11 2 3 2 3 8 25 26 8 25 26 8 25 26 10 12 10 12 10 12 10 27 28 10 27 28 10 27 28 9 13 9 13 9 13 8 13 8 13 19 31 19 31 20 32 20 32 21 33 34 21 33 34 21 33 34 1 5 1 5 1 5 20 39 20 39 19 40 19 40 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 13 40 13 40 93.2423 -154.0484 -29.605 -84.0484 28.6609 153.1043 0.0798 -179.9945 177.3835 -2.6908 55.8461 177.5018 -64.4194 178.3457 -59.9985 58.0803 62.4628 -176.404 -63.4714 -60.0004 61.1328 174.0653 177.5317 -55.8921 62.6122 -60.0038 66.5724 -174.9233 -0.0044 -178.2843 179.701 1.4211 0.0084 -179.9173 -179.7028 0.3715 90.421 -152.8288 -33.5879 -28.7149 88.0352 -152.7239 -146.8389 -30.0888 89.1522 -101.9069 76.7768 17.596 -163.7203 134.6115 -46.7047 28.9868 148.8021 -87.9889 -88.0503 31.7651 154.9741 153.9525 -86.2321 36.9769 -18.3054 163.9627 -137.2677 45.0004 99.433 -78.2989 0.4404 178.3521 -178.3516 -0.4399 -178.7264 1.1359 -0.1598 179.7025 178.3002 -1.652 0.7737 -179.1784 177.9032 56.1623 -64.6993 59.9965 -61.7444 177.3939 -59.6736 178.5855 57.7238 -62.0217 116.304 57.5672 -124.1071 177.3976 -4.2767 0.4037 -179.9063 -179.4594 0.2305 -0.5259 179.7715 179.4266 -0.276 57.0076 176.5729 -64.0204 -179.9263 -60.3611 59.0456 -65.0097 54.5555 173.9622 -64.3791 62.1864 178.905 173.5316 -59.9029 56.8157 62.6877 -170.7468 -54.0282 -46.9348 76.2187 -165.54 -175.4642 -52.3106 65.9306 71.5242 -165.3222 -47.081 -0.0609 179.6422 -179.7514 -0.0483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 286 300 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= 18528 NPrTT= 93229 LenC2= 15375 LenP2D= 47016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 7.03D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 286 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00248 0.00301 0.00347 0.00412 0.00478 0.00497 0.00560 0.00626 0.00792 0.01060 0.01112 0.01383 0.01446 0.01497 0.01669 0.01739 0.01880 0.02064 0.02081 0.02106 0.02109 0.02213 0.02228 0.02240 0.03311 0.03403 0.03616 0.03852 0.04041 0.04310 0.04756 0.04938 0.04962 0.05065 0.05116 0.05350 0.05458 0.05511 0.05543 0.05641 0.05661 0.05689 0.05713 0.05813 0.05867 0.06049 0.06615 0.06841 0.07223 0.07775 0.08151 0.08466 0.09713 0.10193 0.10403 0.12307 0.13007 0.13357 0.13443 0.15265 0.15717 0.15883 0.15967 0.15986 0.15992 0.15999 0.16000 0.16006 0.16008 0.16016 0.16067 0.16153 0.16204 0.16496 0.17756 0.18985 0.19727 0.20995 0.21779 0.21999 0.22320 0.22569 0.22779 0.23152 0.24502 0.24772 0.24886 0.25339 0.25470 0.25636 0.27366 0.27837 0.28237 0.28707 0.29469 0.30325 0.30735 0.30848 0.31425 0.32529 0.33146 0.33470 0.33742 0.33987 0.34005 0.34058 0.34135 0.34177 0.34193 0.34203 0.34249 0.34259 0.34269 0.34282 0.34352 0.34373 0.34430 0.34492 0.34511 0.35038 0.35119 0.35193 0.35238 0.35365 0.35448 0.36202 0.36809 0.39185 0.40396 0.42376 0.42790 0.43209 0.44693 0.44970 0.45032 0.46093 0.46114 0.46317 0.46874 0.47405 0.52121 0.89093 0.91260 RFO step: Lambda=-3.14039356D-08. 1 2 3 0.00321117 0.00000381 0.00000000 0.00000156 0.00000002 0.00000002 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 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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 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 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.36611 2.37585 2.80293 2.62607 1.93172 2.79944 2.80385 2.80894 2.66971 2.71980 1.93504 2.95998 2.88334 2.08586 2.94780 2.08862 2.08232 2.88085 2.08769 2.09495 2.68129 2.66451 2.66607 2.93754 2.94343 2.13287 2.67591 2.07149 2.67664 2.07164 2.91955 2.08948 2.08941 2.93836 2.08652 2.08542 2.90931 2.12170 2.08987 2.67768 2.07063 2.07130 2.09259 2.08757 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1.88356 2.15963 2.15036 1.97278 2.03198 1.87393 1.89089 1.90385 1.91243 1.84109 1.98693 1.95514 1.86729 1.90854 1.87984 1.85974 2.15918 2.16771 1.95513 2.09906 2.09448 2.08963 2.10535 2.09082 2.08700 1.94623 1.92306 1.94962 1.87710 1.88743 1.87752 1.95123 1.94688 1.91997 1.88489 1.87800 1.88005 1.91998 1.96804 1.91407 1.89570 1.89015 1.87385 1.46939 -2.80807 -0.65638 -1.49361 0.51211 2.66380 -0.04752 3.04400 2.91088 -0.28079 0.84059 2.92196 -1.28084 -3.09747 -1.01611 1.06428 1.14071 -3.00369 -1.02310 -1.18168 0.95710 2.93770 2.97846 -1.12800 0.90391 -0.95193 1.22480 -3.02648 -0.22311 2.88828 3.02442 -0.14737 -0.48965 2.70231 2.54498 -0.54625 1.64799 -2.58688 -0.52421 -0.42752 1.62080 -2.59972 -2.55503 -0.50671 1.55596 -1.84638 1.26891 0.27695 -2.89095 2.36708 -0.80082 0.42164 2.54371 -1.65218 -1.61248 0.50959 2.59688 2.56613 -1.59498 0.49231 -0.25983 2.88854 -2.37745 0.77092 1.82463 -1.31019 -0.01197 3.12355 -3.12949 0.00603 -3.12184 0.03077 -0.00897 -3.13954 3.13437 -0.01321 0.00010 3.13571 3.08325 0.95858 -1.08112 0.97471 -1.14996 3.09352 -1.04021 3.11831 1.07860 -1.02342 2.14819 1.12589 -1.98569 3.13898 0.02740 0.00588 -3.12800 3.13648 0.00259 -0.00313 3.13277 -3.13877 -0.00286 1.00067 3.08378 -1.11358 3.09791 -1.10217 0.98365 -1.12491 0.95820 3.04402 -1.08398 1.02860 3.11380 3.07613 -1.09447 0.99072 1.06871 -3.10189 -1.01670 -0.89075 1.22827 -2.96785 -3.09222 -0.97320 1.11386 1.17662 -2.98755 -0.90048 0.00011 -3.13580 3.13402 -0.00190 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.013868 0.003212 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -8.992962e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 13 13 14 14 14 16 16 16 17 17 17 19 19 20 21 21 21 22 22 22 23 23 23 15 18 6 18 30 11 16 17 15 18 41 7 9 24 8 25 26 10 27 28 10 12 13 14 15 29 19 31 20 32 21 33 34 22 35 36 23 37 38 20 39 40 42 43 44 45 46 47 48 49 50 1.2521 1.2572 1.4832 1.3897 1.0222 1.4814 1.4837 1.4864 1.4128 1.4393 1.024 1.5664 1.5258 1.1038 1.5599 1.1053 1.1019 1.5245 1.1048 1.1086 1.4189 1.41 1.4108 1.5545 1.5576 1.1287 1.416 1.0962 1.4164 1.0963 1.545 1.1057 1.1057 1.5549 1.1041 1.1036 1.5395 1.1228 1.1059 1.417 1.0957 1.0961 1.1074 1.1047 1.1042 1.1059 1.1056 1.1058 1.1042 1.1046 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 6 6 18 11 11 16 15 15 18 3 3 3 7 7 9 6 6 6 8 8 25 7 7 7 10 10 27 6 6 10 8 8 9 4 4 4 14 14 15 9 9 19 10 10 20 11 11 11 21 21 33 1 1 5 4 4 4 22 22 35 4 4 4 23 23 37 2 2 3 12 12 20 13 13 19 14 14 14 42 42 43 16 16 16 45 45 46 17 17 17 48 48 49 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 18 30 30 16 17 17 18 41 41 7 9 24 9 24 24 8 25 26 25 26 26 10 27 28 27 28 28 10 12 12 9 13 13 14 15 29 15 29 29 19 31 31 20 32 32 21 33 34 33 34 34 5 11 11 22 35 36 35 36 36 23 37 38 37 38 38 3 5 5 20 39 39 19 40 40 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 120.7324 117.9512 120.5045 115.7952 112.0085 114.8817 126.1575 116.2468 117.3319 113.8722 109.8879 105.9431 102.9949 110.6161 113.7398 105.9343 108.2762 111.4394 109.4833 113.9554 107.6285 103.2806 112.2565 111.5057 112.6335 110.6258 106.6404 110.6468 128.3398 120.997 110.6945 129.2185 120.086 113.3119 109.6016 111.5268 106.8621 107.5669 107.7162 118.8932 120.6412 120.4626 119.1274 120.6855 120.1862 113.1687 107.355 109.417 110.1277 108.7233 107.9184 123.7336 123.2079 113.0348 116.4156 107.3733 108.3408 109.0873 109.5734 105.4861 113.8488 112.0211 106.9864 109.3513 107.7034 106.5532 123.7189 124.1966 112.0169 120.2683 120.0034 119.7269 120.6264 119.7966 119.5762 111.5132 110.1851 111.7018 107.5506 108.1385 107.5752 111.7904 111.5424 110.0152 107.9967 107.6021 107.7221 110.0095 112.762 109.6668 108.6139 108.2962 107.3631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 18 18 18 30 30 30 6 6 30 30 16 16 16 17 17 17 11 11 11 17 17 17 11 11 11 16 16 16 18 18 41 41 15 15 41 41 3 3 3 9 9 9 24 24 24 3 3 7 7 24 24 6 6 6 25 25 25 26 26 26 7 7 27 27 28 28 6 6 12 12 6 6 10 10 8 8 9 9 4 4 4 15 15 15 29 29 29 4 4 14 14 29 29 9 9 31 31 10 10 32 32 11 11 11 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 4 4 4 37 37 37 38 38 38 12 12 39 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 6 6 6 6 6 6 18 18 18 18 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 15 15 15 15 18 18 18 18 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 20 20 20 7 9 24 7 9 24 2 5 2 5 14 15 29 14 15 29 22 35 36 22 35 36 23 37 38 23 37 38 1 11 1 11 2 3 2 3 8 25 26 8 25 26 8 25 26 10 12 10 12 10 12 10 27 28 10 27 28 10 27 28 9 13 9 13 9 13 8 13 8 13 19 31 19 31 20 32 20 32 21 33 34 21 33 34 21 33 34 1 5 1 5 1 5 20 39 20 39 19 40 19 40 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 13 40 13 84.4087 -160.656 -37.3859 -85.3249 29.6105 152.8806 -2.7287 174.3905 166.7426 -16.1382 48.14 167.3979 -73.4116 -177.4813 -58.2235 60.967 65.3564 -172.096 -58.6141 -67.7193 54.8283 168.3102 170.6755 -64.6021 51.8146 -54.5073 70.2152 -173.3682 -12.8385 165.4396 173.2519 -8.47 -28.0385 154.8585 145.8123 -31.2906 94.459 -148.1812 -29.9956 -24.4824 92.8774 -148.937 -146.3697 -29.0099 89.1757 -105.8273 72.6851 15.8518 -165.6358 135.6045 -45.8832 24.1531 145.7429 -94.665 -92.3949 29.1949 148.787 147.0275 -91.3826 28.2094 -14.8908 165.4866 -136.2261 44.1513 104.5357 -75.0869 -0.673 178.9891 -179.3118 0.3503 -178.8942 1.7341 -0.5182 -179.8899 179.5969 -0.7463 0.0049 179.6617 176.6635 54.935 -61.9328 55.8449 -65.8837 177.2485 -59.5899 178.6815 61.8137 -58.6583 123.0533 64.4958 -113.7926 179.8306 1.5422 0.3376 -179.2218 179.7104 0.151 -0.1821 179.4935 -179.8406 -0.1651 57.3086 176.6656 -63.8247 177.4678 -63.1751 56.3346 -64.4848 54.8722 174.3819 -62.0633 58.9704 178.449 176.2891 -62.6772 56.8014 61.2711 -177.6952 -58.2166 -51.0614 70.35 -170.0702 -177.2009 -55.7896 63.7903 67.3897 -171.1989 -51.6191 0.0097 -179.6666 179.5703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.21149999999983 AuxInfo=1/0/N:21,22,23,14,16,17,20,19,13,12,8,7,10,9,6,11,15,18,3,5,4,1,2/E:(2,3)(5,6)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,17.3,18.3,22.1,23.1/rA:50O1O1NNNCCCC3C3CC3C3CC3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s6;s8s9;s4;s9;s10;s11;s1s5s11;s4;s4;s2s3s5;s12;s13s19;s14;s16;s17;s6;s7;s7;s8;s8;s11;s3;s12;s13;s14;s14;s16;s16;s17;s17;s19;s20;s5;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.803638 0.000000 4.267784 2.323608 0.000000 2.908645 5.085005 5.547169 0.000000 2.330902 2.331529 2.303787 3.366861 0.000000 5.381498 2.889305 1.438210 6.905909 3.677420 0.000000 6.084345 3.623446 2.473364 7.368365 4.494432 1.540828 0.000000 7.166142 4.935898 3.218924 8.010628 5.269928 2.471262 1.538235 0.000000 6.610587 4.277205 2.430759 7.920325 4.678241 1.498845 2.347228 2.387123 0.000000 7.511325 5.232234 3.259743 8.492891 5.476798 2.389562 2.344977 1.496149 1.400789 0.000000 2.422980 4.398016 4.688492 1.463272 2.426843 6.093499 6.822143 7.468707 6.994071 7.716510 0.000000 7.136507 4.959589 3.260785 8.535556 5.248021 2.593975 3.696540 3.700916 1.385649 2.424658 7.434774 0.000000 8.748698 6.550318 4.486121 9.576393 6.621830 3.703413 3.693333 2.589217 2.425386 1.384760 8.753577 2.828378 0.000000 3.036354 5.307639 5.776714 2.443914 3.564119 7.147962 8.058477 8.749397 7.971311 8.833816 1.533373 8.198139 9.816174 0.000000 1.229170 2.908925 3.645808 2.394118 1.396580 4.947874 5.702456 6.577491 6.028206 6.857291 1.526424 6.541320 8.017360 2.543691 0.000000 4.274208 6.499731 6.746410 1.462096 4.605295 8.144558 8.609618 9.100045 9.036528 9.543222 2.402582 9.588432 10.525977 2.809497 3.716410 0.000000 3.368393 4.868102 5.108054 1.462109 3.300036 6.377376 6.559480 7.111636 7.422406 7.794618 2.402562 8.235864 8.896648 3.753025 2.792137 2.402502 0.000000 2.915913 1.229877 1.393627 4.601552 1.402935 2.493615 3.368779 4.397727 3.717807 4.612649 3.780286 4.410062 5.870172 4.826065 2.486223 5.923425 4.331786 0.000000 8.432473 6.332503 4.481053 9.621599 6.435175 3.826164 4.661367 4.251667 2.388785 2.769000 8.511553 1.396323 2.433354 9.253206 7.752273 10.575494 9.293296 5.710463 0.000000 9.155064 7.013413 4.978952 10.095832 7.035772 4.255278 4.660163 3.821726 2.770020 2.387653 9.112488 2.433171 1.396470 10.004145 8.411899 11.008776 9.590551 6.329149 1.403929 0.000000 3.558007 5.275678 5.571630 3.809523 3.683343 6.857574 7.997892 8.670951 7.501510 8.502721 2.537776 7.481324 9.392567 1.523724 3.040073 4.240363 4.939395 4.765643 8.481328 9.377336 0.000000 5.159493 6.954504 6.680397 2.459965 4.794028 8.088000 8.538920 8.777739 8.771511 9.144296 2.907059 9.286608 9.978463 3.456327 4.296683 1.519215 2.882309 6.144258 10.117412 10.438800 4.580890 0.000000 4.456618 6.008036 6.404906 2.460003 4.740917 7.570060 7.528350 8.061927 8.670098 8.920730 3.758796 9.584247 10.031470 4.903227 4.156349 2.882321 1.519330 5.629196 10.634975 10.837467 6.242466 3.500922 0.000000 5.298447 2.592684 2.083611 7.236003 3.981210 1.095550 2.175820 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2.997805 2.185471 7.258319 8.254985 6.754048 8.480831 6.803214 2.618928 4.673726 7.658492 9.044251 4.733372 4.456694 3.206030 3.899935 0.000000 2.814289 4.751006 4.530149 2.095947 2.931412 5.890966 6.189265 6.659889 6.763566 7.150382 2.607787 7.479887 8.180526 4.062998 2.409279 3.417886 1.105913 3.971742 8.471136 8.785148 5.041336 4.191954 2.151444 6.418744 7.150679 5.517035 7.577264 6.005064 2.987973 4.213034 7.489070 8.692986 4.230426 4.648989 3.652838 4.186879 1.786377 0.000000 9.379025 7.200475 5.331513 10.143236 7.137501 4.811292 5.819002 5.429601 3.429899 3.920684 9.139490 2.181173 3.450059 9.935562 8.542338 11.158947 9.703389 6.524196 1.095729 2.179037 9.234624 10.825459 10.973361 5.094915 6.127518 6.777504 6.022852 5.935362 8.379139 5.141326 2.519698 4.352935 10.748624 10.479700 11.959480 11.690495 9.078249 9.178970 0.000000 10.273714 8.188937 6.110345 11.048789 8.174038 5.419433 5.817364 4.818463 3.907598 3.432028 10.285917 3.445890 2.179583 11.330696 9.555196 12.153557 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4.717083 4.527101 7.487446 8.552345 9.700911 8.476170 9.664847 3.537799 8.526274 10.777702 2.187480 3.969632 5.030754 5.975798 5.298839 9.771500 10.818619 1.104695 5.460042 7.238923 7.106843 9.035891 8.230546 10.683893 9.710453 3.796884 6.781566 7.767406 11.716463 2.549879 2.474942 6.017170 4.442289 6.255841 6.037265 10.042772 11.786605 4.670122 1.784471 0.000000 2.989581 3.498265 4.803514 4.245678 3.021917 5.826621 6.809408 8.006504 6.934594 8.073516 2.894786 7.163740 9.261856 2.206277 2.637040 5.067102 5.224522 3.592587 8.481694 9.435504 1.104160 5.672756 6.579729 5.462047 7.287218 6.462499 8.961918 8.046395 3.242153 5.274888 6.511894 10.170356 2.528992 3.100788 6.006897 4.771572 5.553409 4.984187 8.892925 10.452847 3.412066 1.790721 1.782176 0.000000 5.401284 7.196166 6.992724 2.904327 4.977684 8.447615 9.412133 9.936300 9.007662 9.826307 2.952750 9.043794 10.626592 3.240888 4.466422 2.217550 3.646992 6.396817 9.909529 10.660277 4.221658 1.105931 4.562336 8.692028 10.315121 9.065296 11.008699 9.481093 2.522956 6.635691 8.614323 11.371318 4.024259 2.576693 3.113596 2.561674 3.332806 4.492762 10.169320 11.430835 4.476076 4.003433 4.768581 5.087450 0.000000 5.745550 7.706326 7.212325 2.878168 5.375713 8.685261 9.447460 9.757765 9.173612 9.759190 3.581180 9.352521 10.484004 4.406553 4.889732 2.214162 2.934389 6.783216 10.108492 10.644572 5.581799 1.105579 3.410590 9.131490 10.443815 9.037332 10.786461 9.125257 3.251989 6.676446 9.123227 11.088946 4.995901 3.986913 2.559803 3.115614 2.442367 3.965890 10.461302 11.360628 4.884706 5.431771 6.276240 6.263649 1.789111 0.000000 6.392795 8.604815 8.476399 3.511673 6.405711 9.954865 10.779174 11.248781 10.550696 11.257999 4.171779 10.674279 12.047075 4.391129 5.675346 2.194908 4.155518 7.844874 11.506039 12.159652 5.625997 1.105818 4.482697 10.257891 11.714101 10.326641 12.288031 10.680519 4.057678 8.075849 10.312409 12.710486 4.848275 3.613049 2.499130 2.515346 4.003670 5.197916 11.798126 12.902986 6.013378 5.609877 6.033484 6.491059 1.784817 1.785900 0.000000 4.290210 6.903464 7.019542 2.737495 5.305315 8.324624 8.428010 8.861492 9.243690 9.515762 4.079986 10.004942 10.515789 5.103869 4.354749 3.223401 2.180080 6.345413 10.962538 11.195793 6.476625 4.336082 1.104181 8.823545 9.340247 7.609550 9.666189 8.099384 4.721388 6.725222 10.021652 10.912148 4.888181 5.390589 2.647418 3.930433 3.104112 2.534741 11.670918 12.055554 5.549143 6.912969 7.247577 6.593506 5.129451 4.195885 4.951912 0.000000 5.370285 7.777801 7.486343 2.923780 5.779883 8.879529 9.174452 9.430860 9.571737 9.858698 4.313598 10.146387 10.694323 5.402498 5.030952 2.842008 2.214973 6.996027 10.962197 11.216460 6.805500 3.346486 1.104560 9.451863 10.173977 8.506728 10.308383 8.618933 4.590721 6.994583 10.145993 11.100053 5.485477 5.394047 2.186569 3.817739 2.533167 3.094018 11.559971 11.982529 5.701524 7.014868 7.582191 7.151174 4.291062 2.897399 3.838275 1.793839 0.000000 5.016305 7.071622 6.602017 3.468763 5.312468 7.869883 7.930291 8.060455 8.549785 8.641870 4.616493 9.298165 9.478008 5.960099 4.792609 4.066226 2.176563 6.278135 10.081451 10.162641 7.186899 4.669338 1.105355 8.557875 8.938685 7.225593 8.854251 7.172502 4.897604 6.084519 9.461955 9.776408 6.022855 6.250332 3.653846 5.030714 2.538969 2.425785 10.797830 10.931228 5.353919 7.383637 8.100712 7.281616 5.403569 4.109046 5.385168 1.790903 1.780611 0.000000 0.4400688 0.0998078 0.0969944 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= 273 273 273 273 273 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 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= 18528 NPrTT= 93229 LenC2= 15186 LenP2D= 46022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 7.68D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 271 271 271 271 271 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1014.86235798717 -1014.43102966388 0.431328323284 -1015.15917068562 -0.728141021733 -1015.41377879421 -0.254608108594 -1015.43743535445 -0.023656560235 -1015.46043996116 -0.023004606712 -1015.46124280256 -0.000802841403 -1015.46131282775 -0.000070025189 -1015.46132078956 -0.000007961813 -1015.46146283083 -0.000142041265 -1015.46146151278 0.000001318052 -1015.46146384394 -0.000002331167 -1015.46146402585 -0.000000181902 -1015.46146409114 -0.000000065297 -1015.46146409922 -0.000000008073 -1015.46146409964 -0.000000000421 -1015.46146409974 -0.000000000104 -1015.46146409973 0.000000000012 -1015.46146410 18 1.012000245756e+03 -6.255309461779e+03 2.282804431649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769131. IVT= 264026 IEndB= 264026 NGot= 939524096 MDV= 120329386 LenX= 120329386 LenY= 120248289 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.27851742e-01 2.59011437e-01 2.93066634e+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 8 8 7 7 7 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 1 1 1 1 1 1 1 1 1 -0.008172551 -0.002201763 -0.031035146 0.004075225 0.001626976 -0.037740971 -0.018230086 -0.009440931 0.007091847 -0.002538457 0.000617161 -0.001781418 0.000836832 -0.001959439 0.003985731 0.009384585 0.010108124 -0.011755593 -0.001451558 0.016949603 -0.010997239 0.000243730 0.000095908 -0.006318895 -0.001678685 -0.001692891 -0.000334614 -0.002203160 0.006181064 0.003501421 -0.015700615 -0.008059945 -0.013299861 -0.002427873 -0.010190631 -0.002584977 0.007295878 0.002710149 0.006707817 0.008013513 -0.014569947 -0.002627800 -0.000064021 -0.005747950 0.020296997 -0.011606526 0.008467455 0.007062856 -0.003509385 0.016178734 -0.023712613 0.015126063 0.001762885 0.019282190 0.007107525 -0.009294088 0.005616572 0.007815414 -0.007077194 0.006530513 0.004352283 -0.004585020 -0.004178645 -0.017315009 -0.003532399 0.025041332 0.000325472 0.012735503 0.005049875 -0.006452032 -0.003572695 -0.004354794 0.002344039 0.000335011 -0.004043594 -0.005990568 -0.000070714 -0.003182354 0.001968035 0.007144941 0.002839021 -0.003404199 0.006388565 0.005965820 0.008565814 -0.001095059 0.014605838 0.004744248 -0.000331207 0.005596996 -0.003266794 -0.005642668 -0.004011812 0.003391761 0.006037920 0.003483959 -0.002119168 0.006055489 -0.004106383 -0.005097270 0.006325340 0.005035930 0.000517116 0.007968949 -0.003215063 0.003071811 -0.007450651 -0.003471662 0.006261168 -0.000155581 0.013055119 0.004525125 -0.006813686 -0.005648931 0.002668334 -0.005648766 0.001063491 0.004961417 -0.001855322 0.003866028 -0.005551804 -0.001383836 0.006113873 0.005207753 -0.001573672 0.006329685 -0.002268419 -0.006207721 0.000181646 0.004946168 -0.001117594 -0.005157312 0.005951786 -0.004833192 -0.000393648 0.004637116 0.005037957 -0.001571591 -0.004506275 -0.000645794 0.006749539 -0.002504728 -0.003599915 -0.003681048 -0.005613741 0.001520361 0.004888457 0.003334715 0.006102179 -0.000736594 0.037740971 0.008349555 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1015.49151968957 -1015.49156461287 -0.000044923298 -1015.49156420083 0.000000412038 -1015.49156477412 -0.000000573295 -1015.49156483312 -0.000000059001 -1015.49156484709 -0.000000013970 -1015.49156484779 -0.000000000700 -1015.49156484787 -0.000000000075 -1015.49156484786 0.000000000014 -1015.49156485 9 1.010354668624e+03 -6.173682035093e+03 2.243140635718e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769131. IVT= 264026 IEndB= 264026 NGot= 939524096 MDV= 120329386 LenX= 120329386 LenY= 120248289 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 1.13254 0.85911 0.98026 0.84972 1.31077 1.00166 1.05973 0.41865 0.33431 0.21680 1.13253 0.85916 0.97714 0.85440 1.29870 1.04896 1.02901 0.43152 0.37537 0.22159 1.15918 0.83112 0.82460 0.71349 0.94988 1.14907 1.00707 0.11789 0.45014 0.21626 1.15936 0.83093 0.82535 0.76526 0.92712 0.91577 1.17657 0.06063 0.08202 0.34889 1.15920 0.83103 0.82680 0.73287 0.96772 1.15777 0.98312 0.13785 0.49347 0.18036 1.17436 0.81403 0.72980 0.63422 0.77273 0.93630 0.88477 -0.01502 0.18773 0.07251 1.17431 0.81418 0.72503 0.63969 0.91552 0.84748 0.89002 0.21681 0.10720 0.13367 1.17426 0.81421 0.72170 0.66015 0.90378 0.90016 0.87118 0.22877 0.14648 0.15262 1.17437 0.81381 0.75011 0.44764 0.84428 0.90741 0.84382 0.03084 -0.11614 0.05759 1.17443 0.81385 0.75723 0.41842 0.84701 0.88416 0.84591 0.01561 -0.08121 0.04259 1.17439 0.81400 0.72923 0.58416 0.85851 0.84306 0.88290 0.09112 0.01495 0.10423 1.17438 0.81404 0.75135 0.55521 0.84882 0.91795 0.84701 0.18883 0.19843 0.12655 1.17437 0.81406 0.74973 0.55809 0.85357 0.91512 0.84948 0.17912 0.18835 0.12790 1.17428 0.81420 0.72348 0.63970 0.88185 0.85454 0.92306 0.14432 0.08960 0.18569 1.17459 0.81390 0.78752 0.31228 0.85440 0.73395 0.86985 0.08574 0.16160 0.04994 1.17432 0.81426 0.73059 0.64215 0.82745 0.94887 0.85627 0.11480 0.18699 0.09868 1.17433 0.81423 0.73152 0.62017 0.87897 0.82543 0.92268 0.14658 0.03348 0.16683 1.17448 0.81437 0.79156 0.13918 0.84518 0.78827 0.85779 0.09280 0.14790 0.05015 1.17442 0.81417 0.75512 0.52177 0.84144 0.90844 0.85307 0.10156 0.09604 0.16503 1.17443 0.81416 0.75650 0.52695 0.85281 0.89261 0.85334 0.18637 -0.00633 0.17359 1.17423 0.81435 0.72179 0.70588 0.90356 0.88464 0.92011 0.19539 0.17021 0.21962 1.17425 0.81441 0.72529 0.67851 0.91733 0.91063 0.87753 0.22511 0.23343 0.14224 1.17424 0.81434 0.72461 0.69373 0.90584 0.87504 0.92925 0.20102 0.16053 0.24191 0.51173 0.21288 0.51332 0.25370 0.51183 0.23902 0.51198 0.25202 0.51105 0.25902 0.51378 0.32886 0.49341 0.20141 0.51546 0.23279 0.51574 0.24169 0.50877 0.23890 0.51647 0.27532 0.51788 0.25226 0.51853 0.24705 0.51246 0.32292 0.51833 0.23959 0.51575 0.25566 0.51581 0.25627 0.49309 0.20956 0.51078 0.29549 0.51061 0.26880 0.51039 0.22911 0.51214 0.26905 0.51161 0.26644 0.50875 0.27057 0.50741 0.25057 0.51289 0.27370 0.50976 0.27628 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 O O N N N 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 H H H H H H H H H -0.163537 -0.228375 -0.418706 -0.091904 -0.470205 -0.191438 -0.463912 -0.573318 0.246258 0.281984 -0.096555 -0.422566 -0.409786 -0.430712 0.156235 -0.394365 -0.314229 0.298324 -0.231057 -0.224434 -0.709795 -0.698729 -0.720503 0.275391 0.232984 0.249147 0.235995 0.229935 0.157357 0.305183 0.251747 0.242569 0.252326 0.208211 0.229861 0.234418 0.164614 0.242080 0.228595 0.227923 0.297345 0.193731 0.220593 0.260505 0.218802 0.221945 0.220678 0.242018 0.213417 0.213953 0.00000 8.13690594e-01 1.40945329e-01 2.62520013e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0682 0.3582 6.6726 6.9949 -126.7273 -131.5252 -150.4847 7.4973 -9.5861 -2.2982 9.5184 4.7205 -14.2389 7.4973 -9.5861 -2.2982 49.0648 -14.3633 -12.9028 25.7139 2.6882 48.7679 50.2932 -4.1315 -10.7828 -19.7946 -12023.3950 -1744.9751 -1813.9119 148.3100 240.0964 -68.5916 -101.3913 172.9547 -122.2988 -2244.0026 -2258.5236 -573.9040 -23.7077 84.8719 -39.7377 0 -1015.4915648 6.251E-9 1.2E-5 7.076721,3.5095866,-10.5863077,5.5740793,-7.1270338,-1.7086335 C01[X(C18H27N3O2)] 0.8136906 0.1409453 2.6252001 @ -0.000013920 -0.000005848 -0.000012326 0.000010216 0.000010529 0.000004024 -0.000023960 0.000041262 -0.000013489 -0.000036558 0.000025609 -0.000020266 -0.000020017 0.000001519 -0.000004268 0.000002590 -0.000028393 0.000015607 0.000005613 0.000026137 -0.000015573 -0.000025743 0.000008980 0.000011223 -0.000000089 0.000013456 -0.000012604 0.000009589 -0.000003685 -0.000003378 0.000038504 -0.000013709 -0.000004682 0.000001923 -0.000003510 0.000012806 0.000000284 -0.000006271 0.000015346 -0.000004254 -0.000024825 -0.000023166 0.000007105 0.000041506 0.000025574 -0.000004260 -0.000013921 0.000024096 0.000030645 0.000008049 0.000005375 0.000020703 -0.000023828 -0.000012282 -0.000010637 -0.000007200 -0.000004487 -0.000001100 0.000008142 -0.000004474 0.000011071 0.000006930 -0.000006387 0.000008005 -0.000002002 -0.000012148 -0.000007718 0.000003006 0.000003953 -0.000006423 0.000001933 -0.000007310 0.000000637 0.000001657 0.000002594 -0.000009712 -0.000004141 -0.000000155 0.000005829 0.000002017 -0.000005960 0.000007992 -0.000001556 -0.000001601 -0.000002233 0.000002336 0.000010353 0.000020298 -0.000017258 0.000013469 0.000001167 -0.000004949 -0.000007901 0.000001784 0.000003213 -0.000003248 -0.000004250 0.000000807 -0.000000374 0.000004528 0.000001305 0.000009950 0.000000102 0.000002890 0.000001193 0.000002405 -0.000009167 -0.000006284 -0.000007982 -0.000006110 0.000006323 0.000006323 -0.000007533 0.000002298 0.000003103 -0.000002399 -0.000002786 0.000001295 -0.000000455 0.000000533 -0.000009592 -0.000011145 0.000001443 -0.000005846 -0.000002207 0.000004254 -0.000005475 0.000000855 -0.000007522 -0.000002151 0.000002111 -0.000001472 0.000001079 -0.000005017 0.000004229 0.000006035 -0.000003692 0.000012475 -0.000009076 0.000003839 -0.000002037 -0.000002757 -0.000005386 0.000000967 0.000002357 -0.000005091 0.000006087 0.000002570 0.000001210 0.000002006 290.21149999999983 AuxInfo=1/0/N:21,22,23,14,16,17,20,19,13,12,8,7,10,9,6,11,15,18,3,5,4,1,2/E:(2,3)(5,6)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,17.3,18.3,22.1,23.1/rA:50O1O1NNNCCCC3C3CC3C3CC3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s6;s8s9;s4;s9;s10;s11;s1s5s11;s4;s4;s2s3s5;s12;s13s19;s14;s16;s17;s6;s7;s7;s8;s8;s11;s3;s12;s13;s14;s14;s16;s16;s17;s17;s19;s20;s5;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000110812 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H27N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.21149999999983 0 1 AuxInfo=1/0/N:21,22,23,14,16,17,20,19,13,12,8,7,10,9,6,11,15,18,3,5,4,1,2/E:(2,3)(5,6)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,17.3,18.3,22.1,23.1/rA:50O1O1NNNCCCC3C3CC3C3CC3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s6;s8s9;s4;s9;s10;s11;s1s5s11;s4;s4;s2s3s5;s12;s13s19;s14;s16;s17;s6;s7;s7;s8;s8;s11;s3;s12;s13;s14;s14;s16;s16;s17;s17;s19;s20;s5;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8166.inp" -scrdir="/scratch/" chk=000110812-Freq.chk nprocshared=8 mem=21GB #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 000110812 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 16 16 14 14 14 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 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 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| 0.000240 0.000065 0.072917 0.024463 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.814405e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1904.6951603909 284 660 284 86 86 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 0 290.21149999999983 AuxInfo=1/0/N:21,22,23,14,16,17,20,19,13,12,8,7,10,9,6,11,15,18,3,5,4,1,2/E:(2,3)(5,6)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,17.3,18.3,22.1,23.1/rA:50O1O1NNNCCCC3C3CC3C3CC3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s6;s8s9;s4;s9;s10;s11;s1s5s11;s4;s4;s2s3s5;s12;s13s19;s14;s16;s17;s6;s7;s7;s8;s8;s11;s3;s12;s13;s14;s14;s16;s16;s17;s17;s19;s20;s5;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.006095 0.000000 4.219830 2.334857 0.000000 3.005582 5.498156 5.713372 0.000000 2.351223 2.384563 2.345673 3.523552 0.000000 5.362219 2.855305 1.483244 7.154834 3.743369 0.000000 5.739761 3.450958 2.556158 7.736696 4.598059 1.566354 0.000000 6.807144 4.830570 3.337562 8.393999 5.469590 2.495670 1.559910 0.000000 6.658912 4.306640 2.463296 8.061719 4.755793 1.525800 2.419991 2.421991 0.000000 7.366918 5.211738 3.335092 8.707776 5.621475 2.422399 2.418665 1.524481 1.418880 0.000000 2.475898 4.462213 4.796756 1.481403 2.478718 6.219768 7.012668 7.810779 7.147792 7.980294 0.000000 7.397537 5.076602 3.269478 8.540607 5.281099 2.642964 3.794730 3.760880 1.409999 2.462098 7.514072 0.000000 8.650609 6.569743 4.570472 9.741216 6.785005 3.756574 3.796363 2.652213 2.451658 1.410821 9.050681 2.852299 0.000000 3.037675 4.945792 5.756606 2.536447 3.467588 7.070073 7.954157 8.926339 8.071383 9.051856 1.554478 8.328966 10.161883 0.000000 1.252093 3.027450 3.664212 2.483716 1.412751 4.996141 5.645580 6.581625 6.116021 6.911518 1.557597 6.688916 8.105527 2.499435 0.000000 4.349978 6.869045 7.058402 1.483734 4.848236 8.520950 9.177938 9.792390 9.347828 10.023759 2.511767 9.705911 10.987070 2.965992 3.844991 0.000000 3.453064 5.610427 5.356720 1.486426 3.565755 6.778810 7.198528 7.621840 7.560712 7.996465 2.460566 8.141946 8.948900 3.861299 2.912227 2.503359 0.000000 2.969919 1.257247 1.389655 4.869074 1.439258 2.497563 3.337467 4.429119 3.751942 4.653077 3.856726 4.466835 5.936704 4.647790 2.542965 6.242594 4.797263 0.000000 8.677938 6.462016 4.519361 9.594062 6.505645 3.896390 4.786618 4.334936 2.433655 2.825028 8.643986 1.416033 2.461491 9.525632 7.917565 10.700337 9.080646 5.790548 0.000000 9.233626 7.096888 5.046648 10.144808 7.163163 4.324376 4.784586 3.903531 2.811565 2.437625 9.345219 2.456761 1.416416 10.370281 8.547952 11.297551 9.448711 6.410917 1.416969 0.000000 3.515740 4.447381 5.421288 3.909104 3.446782 6.566300 7.621729 8.709269 7.547267 8.689319 2.587099 7.660417 9.801311 1.544961 2.948856 4.450447 5.045577 4.316393 8.903397 9.890025 0.000000 5.448857 7.563991 7.378052 2.583014 5.328234 8.858172 9.674978 10.148401 9.466641 10.168803 3.181566 9.630893 10.983432 3.655282 4.656542 1.554913 3.190397 6.766967 10.489655 11.129108 4.891983 0.000000 4.497115 6.856626 6.633295 2.535777 5.000478 7.986392 8.193267 8.498858 8.758730 9.020765 3.844864 9.434281 9.928306 5.063837 4.259505 3.010627 1.539539 6.119006 10.307309 10.533655 6.391155 3.782467 0.000000 5.413544 2.551552 2.077927 7.452968 3.949701 1.103789 2.211185 3.402594 2.214146 3.286970 6.374651 2.963317 4.544155 6.998889 5.125503 8.797253 7.284159 2.602227 4.310515 4.945054 6.290054 9.180878 8.560528 0.000000 6.391929 3.852284 3.417101 8.619846 5.408795 2.181940 1.105251 2.192026 2.925447 2.934110 7.829113 4.177452 4.191168 8.640663 6.408522 10.068908 8.173909 4.041461 5.133278 5.136256 8.181122 10.614025 9.173357 2.360029 0.000000 4.992724 3.076672 2.661536 7.119150 4.238693 2.220236 1.101918 2.245744 3.349799 3.358608 6.515969 4.704122 4.722708 7.476251 5.075502 8.590657 6.579061 3.062308 5.754467 5.759453 7.294179 9.232689 7.478669 2.765484 1.781423 0.000000 7.672967 5.658712 4.390527 9.371007 6.497986 3.414647 2.226935 1.104759 3.280813 2.200182 8.831030 4.540187 2.951294 9.933438 7.552961 10.786204 8.567426 5.404199 4.940717 4.298216 9.711668 11.189605 9.353710 4.167071 2.404029 2.827258 0.000000 6.549192 5.042343 3.430242 7.866911 5.283975 3.054094 2.220410 1.108597 3.060820 2.178006 7.456210 4.339635 3.093042 8.698948 6.304576 9.241154 6.948391 4.470777 4.858014 4.355966 8.670754 9.593711 7.701416 4.078634 3.072422 2.464421 1.775083 0.000000 3.346281 4.697336 4.562018 2.166907 2.464347 6.011053 6.970896 7.638336 6.732249 7.606135 1.128667 6.929434 8.562519 2.179305 2.184018 2.922983 2.759036 3.876296 7.968650 8.720219 2.809434 3.016853 4.238220 6.221294 7.832619 6.631148 8.706153 7.296219 0.000000 4.547892 3.233558 1.022225 5.514204 2.508285 2.160165 3.065429 3.395306 2.603599 3.261597 4.741390 3.296033 4.319766 5.885737 3.826705 6.801590 4.962496 2.101960 4.342161 4.765148 5.725954 6.977627 6.201657 2.963210 4.056823 3.184384 4.497177 3.235400 4.357710 0.000000 7.164191 4.837621 3.331376 8.298638 5.025363 2.926359 4.324923 4.603661 2.182935 3.456832 7.143684 1.096186 3.948476 7.790728 6.405200 9.401527 8.084249 4.289692 2.186473 3.452197 6.975319 9.296430 9.470982 2.920615 4.658951 5.135307 5.431173 5.169005 6.530942 3.493642 0.000000 9.327075 7.364920 5.402371 10.380968 7.576955 4.606031 4.334899 2.943866 3.449888 2.184214 9.804029 3.948547 1.096266 10.987059 8.841572 11.633967 9.477166 6.746349 3.453823 2.183927 10.716492 11.652512 10.329494 5.438182 4.688315 5.173169 2.915168 3.221759 9.351322 5.102072 5.044723 0.000000 2.798928 5.104160 6.242127 2.723696 3.960842 7.498468 8.221564 9.275054 8.634011 9.560102 2.159719 9.022197 10.744252 1.105704 2.740007 3.159533 4.099972 5.011361 10.270847 11.061812 2.187501 4.208399 5.088970 7.392689 8.855126 7.624666 10.226838 9.037139 3.081019 6.457407 8.524182 11.530886 0.000000 4.073488 5.997515 6.626041 2.809771 4.356569 7.976156 8.921080 9.817253 8.872657 9.861011 2.186702 9.022866 10.898709 1.105668 3.471283 2.661831 4.196015 5.614180 10.148928 11.024276 2.169349 3.067820 5.280546 7.933594 9.642076 8.477747 10.849631 9.549718 2.510988 6.652037 8.450375 11.729074 1.788112 0.000000 4.879085 7.568503 7.747792 2.097365 5.610563 9.197535 9.713663 10.262887 10.038169 10.601558 3.422837 10.485633 11.555948 3.940599 4.558443 1.104139 2.690658 6.958459 11.452323 11.951574 5.463022 2.181677 2.577245 9.539625 10.624295 9.051978 11.212511 9.625790 3.903057 7.451479 10.259547 12.127009 3.926528 3.680498 0.000000 4.448941 7.031542 7.522818 2.109450 5.212469 8.952411 9.653764 10.404708 9.865926 10.638539 2.747677 10.194503 11.660701 2.582622 4.083145 1.103558 3.422848 6.563491 11.259767 11.944307 4.074938 2.187538 3.944275 9.102297 10.473532 9.052712 11.397286 9.933399 3.312517 7.392315 9.797009 12.358695 2.588567 2.100323 1.757169 0.000000 4.196523 5.908123 5.240421 2.172909 3.663446 6.679801 7.227769 7.492959 7.253724 7.683908 2.794205 7.700659 8.506431 4.249253 3.383872 2.890684 1.122754 4.918099 8.522711 8.893669 5.287895 2.997805 2.185471 7.258318 8.254984 6.754047 8.480830 6.803214 2.618928 4.673726 7.658492 9.044251 4.733371 4.456694 3.206030 3.899935 0.000000 2.814289 4.751005 4.530149 2.095947 2.931412 5.890966 6.189266 6.659889 6.763567 7.150382 2.607786 7.479887 8.180526 4.062998 2.409278 3.417886 1.105913 3.971743 8.471136 8.785148 5.041335 4.191954 2.151444 6.418744 7.150679 5.517035 7.577264 6.005064 2.987972 4.213033 7.489070 8.692986 4.230425 4.648989 3.652838 4.186879 1.786376 0.000000 9.379025 7.200475 5.331513 10.143237 7.137502 4.811293 5.819002 5.429601 3.429899 3.920684 9.139490 2.181174 3.450059 9.935563 8.542338 11.158947 9.703389 6.524196 1.095729 2.179037 9.234625 10.825460 10.973362 5.094915 6.127518 6.777504 6.022852 5.935363 8.379139 5.141326 2.519698 4.352934 10.748625 10.479700 11.959481 11.690496 9.078249 9.178970 0.000000 10.273714 8.188936 6.110345 11.048789 8.174038 5.419433 5.817365 4.818463 3.907597 3.432027 10.285916 3.445890 2.179583 11.330696 9.555196 12.153557 10.305005 7.479128 2.177699 1.096082 10.863513 11.898844 11.346347 6.028225 6.133522 6.786238 5.080361 5.202988 9.609820 5.765093 4.353075 2.512303 12.055166 11.939064 12.792613 12.833766 9.685715 9.686129 2.501310 0.000000 3.222642 3.212077 2.528040 3.591035 1.023980 3.975444 5.008966 5.673988 4.691015 5.590835 2.533752 4.999089 6.607776 3.605700 2.079401 4.754730 3.554264 2.115029 6.114825 6.829597 3.578485 4.931440 5.055752 4.272191 5.879484 4.816182 6.754388 5.452532 2.056383 2.369819 4.707622 7.431640 4.326958 4.298923 5.581429 5.211698 3.342773 3.137910 6.650696 7.782375 0.000000 4.146638 4.622510 5.169196 4.242875 3.405495 6.314954 7.527778 8.506475 7.107737 8.301769 2.842602 7.045859 9.312002 2.206331 3.303459 4.741690 5.214596 4.283973 8.213164 9.265340 1.107351 4.848464 6.654336 6.073642 8.123235 7.342851 9.547118 8.491644 2.605037 5.378495 6.304238 10.264275 3.116433 2.558504 5.818572 4.525399 5.220564 5.248529 8.451168 10.192551 3.241540 0.000000 4.360472 5.276079 6.424978 4.717082 4.527100 7.487445 8.552345 9.700910 8.476170 9.664847 3.537799 8.526274 10.777702 2.187480 3.969631 5.030753 5.975798 5.298839 9.771500 10.818619 1.104695 5.460042 7.238923 7.106842 9.035890 8.230545 10.683893 9.710453 3.796884 6.781566 7.767405 11.716463 2.549879 2.474941 6.017170 4.442288 6.255840 6.037264 10.042772 11.786605 4.670121 1.784470 0.000000 2.989581 3.498265 4.803515 4.245678 3.021917 5.826621 6.809408 8.006504 6.934595 8.073516 2.894786 7.163740 9.261857 2.206278 2.637040 5.067102 5.224522 3.592587 8.481694 9.435504 1.104159 5.672756 6.579729 5.462047 7.287218 6.462499 8.961918 8.046396 3.242153 5.274889 6.511894 10.170355 2.528991 3.100787 6.006897 4.771571 5.553409 4.984186 8.892926 10.452847 3.412066 1.790720 1.782176 0.000000 5.401284 7.196166 6.992724 2.904327 4.977684 8.447615 9.412134 9.936299 9.007663 9.826307 2.952750 9.043794 10.626593 3.240888 4.466422 2.217550 3.646992 6.396817 9.909530 10.660277 4.221658 1.105931 4.562336 8.692028 10.315121 9.065296 11.008700 9.481093 2.522956 6.635691 8.614323 11.371318 4.024259 2.576693 3.113596 2.561674 3.332806 4.492761 10.169321 11.430835 4.476076 4.003433 4.768580 5.087449 0.000000 5.745550 7.706326 7.212326 2.878168 5.375714 8.685261 9.447461 9.757765 9.173613 9.759190 3.581181 9.352521 10.484004 4.406554 4.889732 2.214162 2.934389 6.783217 10.108493 10.644572 5.581800 1.105579 3.410590 9.131490 10.443815 9.037332 10.786461 9.125258 3.251990 6.676446 9.123228 11.088946 4.995902 3.986914 2.559803 3.115615 2.442367 3.965890 10.461303 11.360628 4.884707 5.431772 6.276240 6.263649 1.789112 0.000000 6.392795 8.604815 8.476399 3.511672 6.405711 9.954864 10.779174 11.248780 10.550696 11.257999 4.171779 10.674279 12.047076 4.391129 5.675346 2.194908 4.155518 7.844874 11.506039 12.159652 5.625997 1.105818 4.482696 10.257891 11.714101 10.326641 12.288031 10.680519 4.057678 8.075849 10.312409 12.710485 4.848275 3.613050 2.499130 2.515347 4.003670 5.197916 11.798127 12.902986 6.013378 5.609877 6.033483 6.491059 1.784817 1.785900 0.000000 4.290211 6.903464 7.019542 2.737495 5.305316 8.324624 8.428011 8.861492 9.243690 9.515762 4.079987 10.004942 10.515789 5.103868 4.354749 3.223401 2.180080 6.345414 10.962538 11.195793 6.476625 4.336082 1.104181 8.823545 9.340247 7.609551 9.666190 8.099384 4.721387 6.725222 10.021652 10.912147 4.888181 5.390590 2.647418 3.930433 3.104112 2.534741 11.670919 12.055555 5.549142 6.912969 7.247577 6.593506 5.129451 4.195884 4.951911 0.000000 5.370286 7.777801 7.486343 2.923780 5.779884 8.879529 9.174452 9.430860 9.571738 9.858698 4.313598 10.146388 10.694323 5.402498 5.030952 2.842008 2.214973 6.996028 10.962198 11.216460 6.805501 3.346486 1.104560 9.451863 10.173977 8.506728 10.308383 8.618933 4.590722 6.994583 10.145994 11.100052 5.485477 5.394047 2.186569 3.817740 2.533168 3.094018 11.559972 11.982530 5.701524 7.014868 7.582192 7.151174 4.291063 2.897399 3.838275 1.793838 0.000000 5.016305 7.071622 6.602017 3.468764 5.312469 7.869883 7.930291 8.060455 8.549785 8.641870 4.616493 9.298165 9.478008 5.960098 4.792609 4.066226 2.176563 6.278136 10.081451 10.162641 7.186899 4.669338 1.105355 8.557874 8.938685 7.225593 8.854251 7.172502 4.897603 6.084519 9.461955 9.776408 6.022854 6.250333 3.653847 5.030714 2.538970 2.425785 10.797831 10.931228 5.353919 7.383637 8.100712 7.281616 5.403570 4.109046 5.385168 1.790903 1.780611 0.000000 C18H27N3O2 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 0 290.21149999999983 AuxInfo=1/0/N:21,22,23,14,16,17,20,19,13,12,8,7,10,9,6,11,15,18,3,5,4,1,2/E:(2,3)(5,6)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,17.3,18.3,22.1,23.1/rA:50O1O1NNNCCCC3C3CC3C3CC3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s6;s8s9;s4;s9;s10;s11;s1s5s11;s4;s4;s2s3s5;s12;s13s19;s14;s16;s17;s6;s7;s7;s8;s8;s11;s3;s12;s13;s14;s14;s16;s16;s17;s17;s19;s20;s5;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4400688 0.0998078 0.0969944 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= 18528 NPrTT= 93229 LenC2= 15186 LenP2D= 46022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 7.68D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 271 271 271 271 271 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1014.92671240929 -1014.58711907239 0.339593336903 -1015.24911149158 -0.661992419192 -1015.38795885330 -0.138847361720 -1015.45537378611 -0.067414932807 -1015.48962259589 -0.034248809778 -1015.49116908636 -0.001546490475 -1015.49140927743 -0.000240191065 -1015.49143908936 -0.000029811930 -1015.49148930998 -0.000050220624 -1015.49148405979 0.000005250188 -1015.49149071548 -0.000006655683 -1015.49149066328 0.000000052200 -1015.49149080378 -0.000000140501 -1015.49149081555 -0.000000011768 -1015.49149081586 -0.000000000313 -1015.49149081603 -0.000000000165 -1015.49149081602 0.000000000005 -1015.49149082 18 1.010355008942e+03 -6.173682429419e+03 2.243140769270e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830770175. IVT= 265070 IEndB= 265070 NGot= 2818572288 MDV= 1999376534 LenX= 1999376534 LenY= 1999295437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 2818571500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830519742. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 2.99D+02 6.82D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 9.78D+01 1.48D+00. 150 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 2.38D-01 4.95D-02. 150 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 8.39D-05 6.74D-04. 82 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 1.24D-08 8.52D-06. 4 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 1.08D-12 7.42D-08. 3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 5.53D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 689 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.910 21.881 196.836 11.142 -3.225 208.316 377.920 61.733 345.224 36.861 10.880 393.535 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4033.800S Wed Aug 9 20:43:17 2017 -18.73854 -18.73779 -14.04185 -14.03222 -13.98757 -10.03393 -10.00580 -9.94963 -9.94031 -9.91923 -9.91904 -9.91724 -9.91669 -9.91537 -9.91520 -9.91403 -9.91299 -9.90719 -9.89915 -9.89603 -9.88656 -9.88378 -9.88153 -0.97131 -0.94614 -0.86437 -0.84181 -0.83519 -0.79361 -0.73933 -0.71541 -0.69334 -0.68459 -0.66100 -0.65541 -0.64507 -0.61751 -0.58415 -0.57517 -0.55969 -0.53747 -0.53478 -0.52714 -0.52347 -0.51783 -0.49038 -0.46448 -0.45253 -0.44520 -0.43794 -0.42012 -0.41435 -0.40801 -0.40164 -0.39623 -0.38455 -0.37657 -0.37596 -0.37271 -0.36820 -0.36706 -0.35781 -0.35049 -0.34374 -0.34245 -0.33998 -0.33322 -0.32804 -0.31856 -0.31772 -0.31265 -0.30919 -0.30653 -0.30419 -0.30281 -0.29968 -0.29509 -0.28824 -0.28561 -0.24068 -0.23552 -0.22840 -0.22457 -0.21413 -0.19598 -0.15991 -0.05322 -0.05049 -0.04219 0.00451 0.03274 0.06821 0.07475 0.07992 0.08481 0.09177 0.09534 0.09772 0.10220 0.10624 0.11151 0.11427 0.11680 0.12115 0.12406 0.12719 0.13635 0.13681 0.14142 0.14567 0.14627 0.15306 0.15714 0.15927 0.16108 0.16737 0.16831 0.17264 0.17599 0.17771 0.18606 0.19087 0.19196 0.19869 0.20158 0.20517 0.21227 0.21396 0.21639 0.21980 0.22172 0.22877 0.23267 0.23906 0.24790 0.25911 0.26122 0.26598 0.26782 0.27116 0.27737 0.27915 0.28431 0.29271 0.29629 0.30585 0.30774 0.31077 0.31988 0.32494 0.33182 0.33196 0.33961 0.34622 0.35406 0.35507 0.35715 0.36127 0.36207 0.37591 0.38176 0.38689 0.39075 0.39554 0.40413 0.40743 0.40844 0.41258 0.41532 0.42926 0.43075 0.44100 0.44751 0.45233 0.45528 0.46587 0.47339 0.48521 0.50028 0.50870 0.51337 0.51790 0.52024 0.53257 0.53683 0.54928 0.55789 0.56304 0.56832 0.57962 0.59943 0.60643 0.61676 0.63136 0.65184 0.65636 0.68000 0.68926 0.69823 0.71909 0.74232 0.76222 0.76623 0.78236 0.78591 0.80663 0.82197 0.82873 0.83819 0.86169 0.87914 0.89534 0.89829 0.90573 0.91768 0.92115 0.92915 0.93825 0.94000 0.96576 0.97409 0.98134 0.99235 0.99746 1.01522 1.01936 1.03007 1.04866 1.06535 1.07583 1.08819 1.09255 1.10000 1.11099 1.11359 1.11496 1.12303 1.13137 1.14145 1.15239 1.16148 1.16501 1.18495 1.19454 1.19894 1.22665 1.22679 1.25603 1.26363 1.28637 1.30729 1.35303 1.36343 1.38847 1.43545 1.45849 1.46672 1.53160 1.59301 1.70821 1.78499 22.31349 22.39994 22.45216 22.52057 22.52941 22.56334 22.57112 22.58112 22.58834 22.63144 22.63628 22.64476 22.65192 22.66679 22.66996 22.67855 22.69851 22.78792 31.46543 31.51428 31.55503 41.55439 41.58508 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 O O N N N 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 H H H H H H H H H -0.163616 -0.228359 -0.418600 -0.091840 -0.470179 -0.191537 -0.463672 -0.573342 0.246009 0.281918 -0.096303 -0.422529 -0.409703 -0.430729 0.156369 -0.394423 -0.314333 0.298175 -0.231045 -0.224427 -0.709735 -0.698687 -0.720496 0.275439 0.232936 0.249085 0.236013 0.229950 0.157274 0.305190 0.251755 0.242562 0.252307 0.208206 0.229842 0.234417 0.164623 0.242074 0.228608 0.227932 0.297356 0.193706 0.220572 0.260480 0.218743 0.221946 0.220673 0.242019 0.213413 0.213959 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 O O N N N C C C C C C C C C C C C C C C C C C -0.163616 -0.228359 -0.113410 -0.091840 -0.172823 0.083902 0.018349 -0.107378 0.246009 0.281918 0.060972 -0.170775 -0.167141 0.029784 0.156369 0.069836 0.092364 0.298175 -0.002436 0.003506 -0.034976 -0.037325 -0.051106 0.00000 7.27240867e-01 1.84317357e+00 1.90980667e+00 2.63910075e+02 2.18811930e+01 1.96835854e+02 1.11423765e+01 -3.22513997e+00 2.08316221e+02 -12.1375 -3.2143 -0.0007 -0.0005 -0.0004 4.5873 13.5009 17.0622 28.1320 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 12.0566 16.3462 27.9430 37.6282 45.1590 49.2094 56.2017 77.8747 90.9298 110.7985 123.9178 129.9331 151.6726 176.4879 184.3631 203.0718 211.1424 214.2411 234.3526 245.9005 268.9436 279.0212 293.6397 321.4899 344.0683 371.5336 389.5018 417.9086 427.5860 452.3191 464.3611 488.0149 517.8948 542.1461 549.9013 583.8706 589.0917 647.2123 658.6352 673.3146 708.1701 721.4064 732.0905 762.8714 769.8637 771.5510 781.5644 811.8890 830.9310 835.4029 857.2196 876.5664 892.6306 900.5707 909.4266 935.5897 950.2006 975.6213 985.9977 991.1735 995.0578 1020.8099 1039.8163 1042.7374 1049.6848 1061.9841 1066.9999 1079.6859 1085.1647 1100.1554 1108.8334 1123.0319 1137.2970 1151.5009 1159.8276 1169.9144 1180.7583 1193.6643 1201.0076 1207.6283 1210.7341 1254.2601 1254.3987 1276.8628 1280.5981 1292.2688 1296.2755 1308.6724 1320.9901 1325.4921 1338.9911 1340.8029 1356.2754 1376.0912 1381.7181 1386.0034 1388.2191 1394.2482 1418.6599 1447.7643 1450.4850 1456.6576 1460.1827 1466.4608 1468.1989 1469.9987 1476.1192 1477.2800 1478.6024 1481.7169 1486.9421 1490.2405 1501.0649 1595.6878 1616.7418 1637.4588 1676.8262 2752.2796 2825.8340 2975.9237 2976.9250 2979.8199 2986.2782 2998.8885 3016.6534 3017.9308 3020.6776 3045.1997 3050.6463 3053.1934 3055.7226 3073.2220 3074.8126 3077.7396 3082.8578 3088.0633 3092.6447 3097.2429 3121.4961 3128.9310 3142.0328 3160.8924 3506.2938 3536.2707 3.8756 4.1245 4.1632 4.1700 4.0223 5.9675 2.5682 2.2960 3.9710 3.0245 3.1374 3.6610 2.7613 2.4969 1.7982 3.5923 4.2741 1.2679 1.4696 2.7755 1.8970 2.1983 4.3694 2.9987 3.2499 2.5087 3.2693 2.8905 2.8584 3.2722 2.9001 1.3938 2.9813 3.5118 3.5531 3.3031 1.3319 4.0493 4.2672 3.1381 5.3274 3.2642 3.3769 1.2799 1.3593 2.4839 1.9450 1.3072 2.2417 2.2499 3.3202 1.4125 2.3238 2.0898 2.2518 2.9198 1.4770 3.0595 2.4978 1.3418 2.5209 2.2279 2.6825 2.5115 1.9492 2.2002 2.5039 2.0103 2.1644 1.8202 1.9280 2.0334 2.2050 1.2572 1.6455 1.0776 1.7318 2.2268 2.1810 3.0209 1.7289 1.3050 1.2974 2.2100 1.1930 1.5232 1.1430 1.2675 1.5050 1.3836 1.2452 1.2307 1.3913 1.2508 1.2350 1.3106 6.9589 1.2075 1.9930 2.2989 1.7724 1.2145 1.0772 1.0508 1.0549 1.1330 2.0684 1.0480 1.0444 1.0501 1.0751 1.0491 1.0713 6.8822 7.0948 5.4231 9.9015 1.0786 1.0717 1.0353 1.0370 1.0655 1.0356 1.0595 1.0826 1.0667 1.0646 1.0894 1.0902 1.1000 1.0992 1.0987 1.0995 1.0994 1.1008 1.1012 1.1006 1.1018 1.0854 1.0895 1.0948 1.1003 1.0764 1.0779 0.0003 0.0006 0.0019 0.0035 0.0048 0.0085 0.0048 0.0082 0.0193 0.0219 0.0284 0.0364 0.0374 0.0458 0.0360 0.0873 0.1123 0.0343 0.0476 0.0989 0.0808 0.1008 0.2220 0.1826 0.2267 0.2040 0.2922 0.2974 0.3079 0.3944 0.3684 0.1956 0.4711 0.6082 0.6330 0.6634 0.2723 0.9994 1.0906 0.8382 1.5741 1.0009 1.0663 0.4389 0.4747 0.8712 0.7000 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