Gaussian 09 GINC-KIMIK2075 CBGUSER 000091276 EM64L-G09RevD.01 19-Jun-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 280.19349999999986 0 1 AuxInfo=1/0/N:10,8,9,16,19,14,17,20,6,7,18,13,11,22,12,15,21,5,4,3,2,1/E:(2,3)(9,10)/CRV:4.3,6.3,7.3,12.3,15.3,16.3,17.3,21.1/rA:48OO1ONNCCCCCCC3C3C3C3C3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s11;s12;s12;s1s13;s14;s15s16;s1;s18;s5s19;s2s5;s3s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s16;s17;s18;s18;s19;s19;s20;s20;s5;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9915.inp" -scrdir="/scratch/" chk=000091276.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000091276 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 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 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 18 19 19 19 20 20 21 22 22 15 18 21 22 48 6 7 11 20 21 45 8 23 24 9 25 26 10 27 28 10 29 30 31 32 12 33 34 13 14 15 35 16 36 17 17 37 38 19 39 40 20 41 42 43 44 22 46 47 1.3608 1.4269 1.228 1.4117 0.9724 1.4697 1.4695 1.4627 1.4374 1.3903 1.0159 1.5294 1.098 1.0969 1.5296 1.0983 1.0965 1.5245 1.0975 1.0959 1.5243 1.0958 1.0972 1.0955 1.097 1.5055 1.099 1.0982 1.3949 1.3948 1.3949 1.0872 1.3949 1.0867 1.3949 1.3949 1.0861 1.0859 1.5238 1.096 1.0971 1.523 1.0964 1.0966 1.0951 1.0955 1.5138 1.0944 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 22 6 6 7 20 20 21 4 4 4 8 8 23 4 4 4 9 9 25 6 6 6 10 10 27 7 7 7 10 10 29 8 8 8 9 9 31 4 4 4 12 12 33 11 11 13 12 12 15 12 12 16 1 1 13 14 14 17 15 15 16 1 1 1 19 19 39 18 18 18 20 20 41 5 5 5 19 19 43 2 2 5 3 3 3 21 21 46 1 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 18 48 7 11 11 21 45 45 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 12 33 34 33 34 34 13 14 14 15 35 35 16 36 36 13 17 17 17 37 37 16 38 38 19 39 40 39 40 40 20 41 42 41 42 42 19 43 44 43 44 44 5 22 22 21 46 47 46 47 47 117.0808 107.2168 111.188 110.4632 110.4747 123.3421 117.6898 118.9297 111.1354 110.7927 109.9226 109.6863 107.8407 107.3441 111.1532 110.9102 110.5134 109.2998 107.6634 107.1634 111.3419 109.5543 109.7456 109.4384 109.7072 106.9509 111.315 109.7598 109.5919 109.7233 109.4101 106.939 110.4579 110.0994 109.4992 110.0959 109.4987 107.1255 111.8724 110.3796 111.2644 105.4657 111.533 106.0033 120.0126 119.9884 119.9989 119.9948 120.9399 119.0621 120.0107 120.7857 119.2036 120.004 119.9955 120.0005 119.9913 119.9863 120.021 120.0038 122.3545 117.6144 108.7727 108.6968 112.5129 109.3802 108.6122 108.8276 112.8059 108.9866 109.3278 109.861 108.2047 107.5148 112.5268 110.2858 106.6092 110.8275 109.1923 107.163 125.3258 122.7379 111.9363 110.6837 109.0277 109.0031 109.2348 109.2027 109.675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 15 15 15 48 48 48 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 21 21 21 45 45 45 20 20 45 45 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 4 4 33 33 34 34 11 11 14 14 11 11 13 13 12 12 35 35 12 12 36 36 1 1 13 13 14 14 37 37 1 1 1 39 39 39 40 40 40 18 18 18 41 41 41 42 42 42 2 2 2 5 5 5 1 1 1 1 1 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 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 15 15 18 18 18 22 22 22 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 20 20 20 20 20 20 21 21 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 13 17 19 39 40 21 46 47 8 23 24 8 23 24 9 25 26 9 25 26 12 33 34 12 33 34 19 43 44 19 43 44 2 22 2 22 10 27 28 10 27 28 10 27 28 10 29 30 10 29 30 10 29 30 9 31 32 9 31 32 9 31 32 8 31 32 8 31 32 8 31 32 13 14 13 14 13 14 15 35 15 35 16 36 16 36 1 17 1 17 17 37 17 37 16 38 16 38 15 38 15 38 20 41 42 20 41 42 20 41 42 5 43 44 5 43 44 5 43 44 3 46 47 3 46 47 149.9645 -29.9904 -148.9231 92.0622 -28.5399 179.683 -60.1386 59.5601 58.9614 -63.2549 178.2684 -178.0092 59.7744 -58.7023 -58.9782 62.839 -178.4599 177.9991 -60.1837 58.5174 156.5519 39.4441 -77.9534 -80.0046 162.8876 45.4901 -119.999 4.3122 120.3242 62.2823 -173.4065 -57.3946 -0.0055 179.9505 177.6864 -2.3575 -55.8036 65.3909 -177.4657 67.0522 -171.7533 -54.61 -176.3476 -55.1531 61.9903 55.8189 177.4931 -65.3477 -66.9314 54.7427 171.902 176.9868 -61.339 55.8203 52.3259 174.1299 -68.3398 -68.9363 52.8677 170.3981 174.0104 -64.1857 53.3447 -52.3169 -174.123 68.349 -174.0123 64.1816 -53.3464 68.9559 -52.8502 -170.3782 -44.9934 135.0014 75.0344 -104.9708 -170.3402 9.6546 179.9878 -0.6685 -0.007 179.3367 -179.9857 0.137 0.0091 -179.8682 -179.9565 -0.0016 0.6875 -179.3576 -0.0026 -179.5677 179.8766 0.3115 179.963 -1.9827 0.0081 178.0624 -0.0059 -178.1511 179.559 1.4139 60.727 -176.9677 -59.7126 179.3127 -58.3821 58.8731 -62.0377 60.2676 177.5227 60.8192 -63.1926 178.9858 -60.9938 174.9944 57.1728 -178.1 57.8881 -59.9335 0.5442 -119.5102 120.5477 -179.4131 60.5324 -59.4097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 288 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 15038 LenP2D= 46551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.27D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00357 0.00403 0.00501 0.00597 0.00631 0.00663 0.00956 0.01010 0.01046 0.01268 0.01430 0.01682 0.01912 0.02122 0.02155 0.02158 0.02163 0.02171 0.02198 0.02255 0.02315 0.02612 0.02721 0.03131 0.03543 0.03946 0.04122 0.04469 0.04535 0.04645 0.04878 0.04954 0.04998 0.05059 0.05381 0.05603 0.05665 0.05872 0.06008 0.06140 0.06530 0.06789 0.06897 0.07469 0.07973 0.08034 0.08069 0.08384 0.08436 0.08616 0.09050 0.09221 0.09413 0.09707 0.10104 0.11117 0.11991 0.12388 0.12436 0.12627 0.13068 0.13485 0.13726 0.14300 0.15285 0.15605 0.15953 0.15994 0.16000 0.16008 0.16227 0.17129 0.18750 0.20933 0.21257 0.21709 0.21988 0.22125 0.22489 0.22699 0.23508 0.23858 0.24302 0.24544 0.25400 0.26701 0.27641 0.28301 0.29045 0.29232 0.29623 0.30272 0.31010 0.32139 0.33129 0.33845 0.33868 0.33907 0.33943 0.33975 0.34017 0.34023 0.34048 0.34057 0.34086 0.34103 0.34136 0.34150 0.34166 0.34186 0.34229 0.34270 0.34416 0.34586 0.34811 0.35123 0.35144 0.35220 0.35273 0.36063 0.36318 0.37153 0.38177 0.40660 0.41259 0.43200 0.44619 0.45043 0.45608 0.46530 0.46934 0.47699 0.49733 0.50837 0.52946 0.62193 0.90019 RFO step: Lambda=-8.68773038D-08. 1 2 3 0.00148652 0.00000169 0.00000000 0.00000120 0.00000029 0.00000029 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 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 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 2.66258 2.77930 2.39767 2.78944 1.87006 2.80140 2.81066 2.79390 2.77855 2.60246 1.93992 2.91519 2.12443 2.09236 2.91177 2.12364 2.08467 2.92240 2.09271 2.09324 2.91987 2.09054 2.08984 2.09201 2.09896 2.88692 2.09718 2.12027 2.66402 2.68296 2.66862 2.06692 2.66671 2.07257 2.67693 2.67339 2.07155 2.06889 2.89681 2.09605 2.09591 2.92410 2.09626 2.09063 2.08351 2.09378 2.91533 2.08458 2.08964 2.05786 1.90907 1.94987 1.96394 1.97172 2.15899 2.10769 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1.96382 1.97169 2.15895 2.10772 2.01646 1.93589 1.94167 1.89323 1.89920 1.92137 1.87147 1.93667 1.92679 1.90080 1.91072 1.90686 1.88101 1.93365 1.89478 1.90960 1.91050 1.93369 1.88044 1.93619 1.90348 1.89248 1.93859 1.92456 1.86663 1.92309 1.92684 1.90591 1.93187 1.90911 1.86596 1.97669 1.87171 1.96027 1.90077 1.89525 1.85430 2.09762 2.10374 2.08183 2.09925 2.08769 2.09482 2.09667 2.09135 2.09510 2.01260 2.16132 2.10926 2.10942 2.09224 2.08147 2.06953 2.11658 2.09706 1.85986 1.92338 1.91429 1.93360 1.93219 1.90042 1.97081 1.89547 1.90700 1.93257 1.88583 1.86938 1.96968 1.86209 1.91905 1.91369 1.90791 1.88946 2.19053 2.10726 1.98493 1.97808 1.84514 1.96460 1.89095 1.89196 1.88963 2.73511 -0.40119 -2.74049 1.44373 -0.64825 1.52333 -2.69127 -0.63168 1.02990 -1.08672 -3.14109 -3.01406 1.15251 -0.90186 -1.02655 1.09507 -3.12618 3.02160 -1.13996 0.92197 2.86764 0.77020 -1.26063 -1.18790 2.99784 0.96701 -2.16559 -0.06278 1.98243 0.96419 3.06700 -1.17098 -0.02038 3.08830 3.13246 -0.04204 -0.98411 1.11430 -3.12104 1.15731 -3.02747 -0.97963 -3.07962 -0.98122 1.06662 0.97705 3.11768 -1.13880 -1.15396 0.98667 3.01338 3.07308 -1.06947 0.95723 0.93694 3.07616 -1.16031 -1.15207 0.98715 3.03387 3.05978 -1.08418 0.96253 -0.93475 -3.07101 1.16057 -3.05490 1.09202 -0.95958 1.16211 -0.97415 -3.02575 -0.50314 2.63870 1.57768 -1.56367 -2.69337 0.44846 3.11909 0.03485 -0.02275 -3.10699 3.14104 -0.01329 -0.00031 3.12855 -3.10707 0.02940 -0.02307 3.11341 0.01727 -3.13631 -3.11156 0.01804 3.12364 -0.02312 -0.01238 3.12405 -0.01089 3.13581 -3.14056 0.00614 1.04002 -3.09269 -1.05914 3.13238 -1.00032 1.03323 -1.04062 1.10987 -3.13977 1.05981 -1.01322 -3.08198 -1.06996 3.14020 1.07144 -3.11214 1.09802 -0.97074 -2.91798 1.32329 -0.72363 0.25478 -1.78713 2.44914 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000011 0.007690 0.001487 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.894503e-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 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 18 19 19 19 20 20 21 22 22 15 18 21 22 48 6 7 11 20 21 45 8 23 24 9 25 26 10 27 28 10 29 30 31 32 12 33 34 13 14 15 35 16 36 17 17 37 38 19 39 40 20 41 42 43 44 22 46 47 1.409 1.4707 1.2688 1.4761 0.9896 1.4824 1.4873 1.4785 1.4703 1.3772 1.0266 1.5426 1.1242 1.1072 1.5408 1.1238 1.1032 1.5465 1.1074 1.1077 1.5451 1.1063 1.1059 1.107 1.1107 1.5277 1.1098 1.122 1.4097 1.4198 1.4122 1.0938 1.4112 1.0968 1.4166 1.4147 1.0962 1.0948 1.5329 1.1092 1.1091 1.5474 1.1093 1.1063 1.1025 1.108 1.5427 1.1031 1.1058 -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 = 0.0001|-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 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 15 22 6 6 7 20 20 21 4 4 4 8 8 23 4 4 4 9 9 25 6 6 6 10 10 27 7 7 7 10 10 29 8 8 8 9 9 31 4 4 4 12 12 33 11 11 13 12 12 15 12 12 16 1 1 13 14 14 17 15 15 16 1 1 1 19 19 39 18 18 18 20 20 41 5 5 5 19 19 43 2 2 5 3 3 3 21 21 46 1 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 18 48 7 11 11 21 45 45 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 12 33 34 33 34 34 13 14 14 15 35 35 16 36 36 13 17 17 17 37 37 16 38 38 19 39 40 39 40 40 20 41 42 41 42 42 19 43 44 43 44 44 5 22 22 21 46 47 46 47 47 117.9068 109.3815 111.7194 112.5254 112.9714 123.7012 120.7619 115.5335 110.9214 111.2543 108.4738 108.81 110.0876 107.224 110.9664 110.3988 108.9049 109.479 109.2484 107.7759 110.7838 108.5634 109.4133 109.4653 110.7926 107.7437 110.9416 109.0558 108.4313 111.0678 110.275 106.9481 110.1865 110.402 109.1977 110.6838 109.3878 106.9114 113.2598 107.2421 112.3156 108.9033 108.5894 106.2417 120.1852 120.5351 119.2797 120.2811 119.6155 120.0218 120.1292 119.8258 120.0411 115.3096 123.8407 120.8491 120.8623 119.8784 119.2558 118.5757 121.2789 120.1447 106.5593 110.2126 109.6807 110.788 110.705 108.8778 112.915 108.605 109.263 110.7382 108.0397 107.1092 112.8581 106.6907 109.9523 109.6363 109.3158 108.2641 125.5182 120.7202 113.7339 113.3275 105.7236 112.574 108.3244 108.4013 108.2791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 15 15 15 48 48 48 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 21 21 21 45 45 45 20 20 45 45 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 4 4 33 33 34 34 11 11 14 14 11 11 13 13 12 12 35 35 12 12 36 36 1 1 13 13 14 14 37 37 1 1 1 39 39 39 40 40 40 18 18 18 41 41 41 42 42 42 2 2 2 5 5 1 1 1 1 1 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 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 15 15 18 18 18 22 22 22 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 20 20 20 20 20 20 21 21 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 13 17 19 39 40 21 46 47 8 23 24 8 23 24 9 25 26 9 25 26 12 33 34 12 33 34 19 43 44 19 43 44 2 22 2 22 10 27 28 10 27 28 10 27 28 10 29 30 10 29 30 10 29 30 9 31 32 9 31 32 9 31 32 8 31 32 8 31 32 8 31 32 13 14 13 14 13 14 15 35 15 35 16 36 16 36 1 17 1 17 17 37 17 37 16 38 16 38 15 38 15 38 20 41 42 20 41 42 20 41 42 5 43 44 5 43 44 5 43 44 3 46 47 3 46 156.795 -22.9039 -157.0855 82.6468 -37.2118 87.5082 -153.9955 -35.9667 59.001 -62.2695 -179.9752 -172.6832 66.0463 -51.6594 -58.7932 62.7739 -179.0847 173.1287 -65.3043 52.8371 164.2719 44.0978 -72.258 -68.0713 171.7546 55.3988 -124.0402 -3.5677 113.6211 55.2674 175.74 -67.0712 -1.1893 176.8976 179.4701 -2.4431 -56.3878 63.8409 -178.8226 66.31 -173.4614 -56.1248 -176.4549 -56.2263 61.1103 55.9593 178.6021 -65.2815 -66.1452 56.4976 172.614 176.0466 -61.3105 54.8059 53.6885 176.2538 -66.479 -66.0009 56.5643 173.8316 175.3164 -62.1184 55.1489 -53.5542 -175.9535 66.4985 -175.0237 62.577 -54.9709 66.5956 -55.8037 -173.3516 -28.8487 151.1704 90.3748 -89.606 -154.3427 25.6765 178.7223 2.005 -1.2967 -178.0139 179.9579 -0.7654 -0.0231 179.2536 -178.0282 1.6805 -1.3243 178.3844 0.9907 -179.6951 -178.2844 1.0298 178.9734 -1.3285 -0.7095 178.9886 -0.6221 179.6763 -179.9405 0.3579 59.5404 -177.2338 -60.7165 179.4367 -57.3375 59.1798 -59.6685 63.5573 -179.9254 60.67 -58.1028 -176.6351 -61.3646 179.8626 61.3303 -178.3751 62.8521 -55.6802 -167.2758 75.7424 -41.5405 14.5355 -102.4463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.19349999999986 AuxInfo=1/0/N:10,8,9,16,19,14,17,20,6,7,18,13,11,22,12,15,21,5,4,3,2,1/E:(2,3)(9,10)/CRV:4.3,6.3,7.3,12.3,15.3,16.3,17.3,21.1/rA:48OO1ONNCCCCCCC3C3C3C3C3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s11;s12;s12;s1s13;s14;s15s16;s1;s18;s5s19;s2s5;s3s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s16;s17;s18;s18;s19;s19;s20;s20;s5;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.643350 0.000000 5.733636 2.691960 0.000000 5.120778 4.141287 5.487103 0.000000 3.537906 2.327097 3.636426 6.273245 0.000000 6.299861 5.309855 6.681918 1.469726 7.483086 0.000000 5.682199 3.850743 4.488819 1.469538 6.097779 2.425052 0.000000 6.928107 5.289462 6.626645 2.473854 7.511187 1.529353 2.900159 0.000000 6.352721 3.765023 4.314302 2.474156 6.081848 2.900735 1.529584 2.504408 0.000000 7.364388 5.031824 5.784149 2.922492 7.332100 2.521887 2.521567 1.524471 1.524342 0.000000 4.899188 4.827928 6.085253 1.462651 6.697124 2.408845 2.408858 3.772736 3.773102 4.291302 0.000000 3.658425 4.232356 5.566510 2.459008 5.728401 3.717026 3.101432 4.894229 4.429601 5.293320 1.505538 0.000000 2.386664 3.493691 5.375000 2.921463 4.721867 4.154647 3.662457 5.066934 4.658591 5.558260 2.512655 1.394939 0.000000 4.150493 4.961039 5.785494 3.629082 6.178403 4.877296 3.918037 6.101693 5.340480 6.327225 2.512234 1.394804 2.415975 0.000000 1.360812 3.632953 5.411100 4.259952 4.139568 5.538827 4.789599 6.377507 5.716907 6.766417 3.795410 2.416046 1.394944 2.789680 0.000000 3.658360 5.060160 5.819076 4.773120 5.745779 6.099641 4.987749 7.227003 6.285004 7.411061 3.795153 2.416052 2.789907 1.394863 2.416082 0.000000 2.386515 4.460625 5.635996 5.026959 4.742820 6.375735 5.354564 7.345018 6.448348 7.602486 4.295297 2.789759 2.416073 2.415905 1.394891 1.394907 0.000000 1.426863 3.957963 5.659677 6.276477 3.002687 7.538018 6.608021 8.082426 7.193092 8.345237 6.084859 4.749939 3.614338 4.965066 2.378160 4.152782 2.783290 0.000000 2.399479 4.000580 5.853456 6.950951 2.462320 8.109947 7.248256 8.398768 7.541397 8.634087 7.032816 5.853155 4.590146 6.273591 3.602670 5.591917 4.251951 1.523845 0.000000 2.926349 2.897235 4.889593 6.343196 1.437385 7.440002 6.490271 7.490665 6.515153 7.588651 6.728266 5.761228 4.527534 6.378646 3.911776 5.957530 4.774753 2.537875 1.523008 0.000000 3.825302 1.228037 2.407083 5.279147 1.390280 6.506384 4.890456 6.503269 4.824307 6.155915 5.821963 5.022072 4.247467 5.509658 3.999494 5.320927 4.596823 3.677163 3.566268 2.489118 0.000000 5.047992 2.410435 1.411718 6.047442 2.407651 7.306290 5.322920 7.285070 5.215828 6.654931 6.557508 5.788513 5.292528 6.016436 5.020429 5.778587 5.281515 4.705710 4.706964 3.784890 1.513764 0.000000 7.132159 6.131377 7.185591 2.124007 8.341853 1.097993 2.716677 2.162376 3.324926 2.821809 2.671375 4.140682 4.860909 5.091850 6.236497 6.418115 6.904700 8.351889 9.027235 8.393603 7.292276 7.947835 0.000000 6.224710 5.791163 7.464250 2.112297 7.814116 1.096850 3.377015 2.137723 3.886756 3.452944 2.649205 3.874744 4.169308 5.103337 5.548378 6.280580 6.466455 7.558565 8.125504 7.574074 6.987130 7.941596 1.768252 0.000000 6.569352 4.855161 5.091191 2.125525 7.061464 2.715149 1.098290 3.319855 2.157855 2.814911 2.676566 3.575327 4.430895 4.138816 5.552380 5.322175 5.930796 7.483964 8.225128 7.523009 5.819077 6.073609 2.544398 3.719428 0.000000 5.100818 3.223632 3.633392 2.119273 5.337725 3.381517 1.096546 3.889077 2.135388 3.451186 2.656634 2.790217 3.283917 3.384009 4.177154 4.256297 4.594972 5.866928 6.571720 5.874947 4.112598 4.430347 3.721694 4.212993 1.766194 0.000000 6.414447 4.827594 6.506806 2.767043 6.920038 2.160304 3.341508 1.097476 2.813683 2.154539 4.094999 4.974392 4.838688 6.281553 6.065994 7.269232 7.177014 7.554584 7.714849 6.762143 6.040205 6.980650 3.064602 2.431209 4.023186 4.150312 0.000000 7.891529 6.354462 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1.476111 6.623708 2.446796 7.896795 5.524696 7.997964 5.580550 7.088126 6.969264 6.173191 5.584632 6.437725 5.233212 6.156767 5.553527 4.790052 4.794569 3.854730 1.542724 0.000000 7.195149 6.384265 9.733128 2.160954 8.538468 1.124198 2.759553 2.182185 3.361086 2.829843 2.799045 4.270570 4.982852 5.251544 6.368557 6.583100 7.076732 8.507598 9.138159 8.500176 7.576968 8.274328 0.000000 6.542511 6.563937 10.091037 2.112772 8.460366 1.107229 3.405324 2.186097 3.933904 3.504603 2.635720 3.976077 4.441975 5.136368 5.840861 6.379548 6.695187 7.970277 8.577259 8.123727 7.740540 8.701383 1.796367 0.000000 6.109040 4.416344 7.396096 2.154119 6.654768 2.751761 1.123781 3.363945 2.189041 2.838745 2.792210 3.578881 4.159966 4.381393 5.286932 5.475577 5.875812 7.150459 7.769964 6.986698 5.501895 5.922849 2.575459 3.748640 0.000000 4.393375 2.867172 6.020555 2.119516 4.967418 3.404157 1.103160 3.925525 2.170687 3.493074 2.662837 2.678163 2.756980 3.608326 3.701928 4.385916 4.438021 5.375911 5.978622 5.250132 3.928320 4.585307 3.760768 4.219270 1.799111 0.000000 6.349270 5.603635 9.285778 2.759752 7.504924 2.166532 3.347638 1.107416 2.820934 2.181589 4.083385 5.014398 4.850394 6.396082 6.121724 7.404200 7.304604 7.681309 7.846412 7.068333 6.840219 7.959333 3.090530 2.479417 4.049808 4.152212 0.000000 7.896315 6.854255 10.448278 3.443249 8.956140 2.177770 3.932534 1.107693 3.504869 2.198805 4.629426 5.901660 6.104422 7.151941 7.467013 8.344424 8.499016 9.235392 9.501364 8.682081 8.121600 9.047149 2.480406 2.524330 4.174840 4.970443 1.789144 0.000000 6.170532 3.319052 6.435686 3.442587 5.642427 3.929075 2.170500 3.505815 1.106265 2.200033 4.632863 5.077078 4.967208 6.093514 5.881980 6.872391 6.790906 7.037133 7.161707 5.983734 4.477647 5.034211 4.168120 4.974925 2.485258 2.503169 3.845679 4.363086 0.000000 5.053866 3.070142 6.691971 2.771367 5.172923 3.362220 2.162108 2.836930 1.105896 2.189675 4.095849 4.437521 3.988189 5.694349 4.961440 6.419817 6.121362 6.098644 6.146399 5.078860 4.327205 5.365762 4.059557 4.180134 3.091783 2.450950 2.673470 3.860180 1.777664 0.000000 7.502694 5.366861 8.742963 3.938467 7.514885 3.506089 3.507344 2.193339 2.195746 1.107042 5.392999 6.279694 6.167578 7.532735 7.320733 8.508226 8.429603 8.601957 8.588166 7.445723 6.588979 7.410264 3.843834 4.350688 3.856092 4.338669 2.503887 2.559776 2.569088 2.514075 0.000000 7.739910 5.653747 8.896658 3.377172 7.972865 2.831978 2.835529 2.180580 2.181867 1.110721 4.621886 5.714633 5.996893 6.792144 7.238195 7.917654 8.127772 8.868956 9.136268 8.103394 6.873910 7.463416 2.660899 3.844435 2.675160 3.841124 3.093548 2.498775 2.502973 3.099932 1.781745 0.000000 5.360989 6.150863 9.296497 2.095270 7.763209 2.560482 3.401979 3.986516 4.589937 4.865425 1.109779 2.159623 3.056708 3.063442 4.328014 4.325725 4.855957 6.722462 7.665658 7.519666 7.125688 7.979373 2.960313 2.245994 3.730339 3.703919 4.157674 4.631247 5.503992 4.774318 5.858625 5.162323 0.000000 5.770231 5.742258 8.592207 2.168984 7.550486 2.863396 2.741050 4.293218 4.208301 4.668256 1.121998 2.164613 3.417885 2.660285 4.581219 4.052260 4.852377 6.949978 7.951425 7.650105 6.675384 7.219211 2.744954 3.154486 2.591825 2.976088 4.789071 4.989792 4.857437 4.713512 5.761516 4.665666 1.785221 0.000000 2.582640 3.631705 6.861301 2.547834 4.847644 3.801600 3.062059 4.349443 3.702151 4.689715 2.743671 2.169713 1.093764 3.432992 2.176270 3.910985 3.448467 3.990527 4.633093 4.391692 4.495155 5.701481 4.680079 3.993247 4.063362 2.687023 3.956173 5.382109 4.467494 3.196327 5.368709 5.450060 3.173623 3.756427 0.000000 5.318331 6.223885 8.286587 4.121812 7.430962 5.153369 4.494067 6.535934 6.012184 6.834303 2.765563 2.183467 3.435782 1.096758 3.912966 2.178048 3.448952 6.196305 7.518646 7.617991 6.775393 7.139431 5.178018 5.265819 4.469752 4.117433 6.823380 7.325402 6.500662 6.299020 7.884922 6.920238 3.178438 2.438254 4.339793 0.000000 4.655771 6.353085 7.483334 5.887688 6.752644 7.169984 6.059689 8.377122 7.418063 8.545707 4.734174 3.445874 3.913784 2.175850 3.427558 1.096215 2.172293 4.996631 6.494583 6.988363 6.451472 6.698145 7.404351 7.289020 6.262749 5.298351 8.443094 9.300940 7.767149 7.441163 9.490239 8.797507 5.160404 4.748791 5.007193 2.506375 0.000000 2.779663 5.332266 6.218098 6.203816 4.992030 7.621450 6.301849 8.505479 7.308813 8.606909 5.472085 3.944414 3.457336 3.447430 2.194473 2.180728 1.094808 2.666149 4.193258 4.996154 5.157389 5.695123 8.163673 7.765940 6.870851 5.371967 8.281128 9.537997 7.636407 6.977901 9.359871 9.124942 5.929563 5.924192 4.359736 4.349127 2.500253 0.000000 2.126176 5.235883 5.966584 7.082078 4.067017 8.444911 7.168710 8.968294 7.741379 9.049064 6.774523 5.367716 4.271996 5.439807 2.935866 4.463674 3.065988 1.109183 2.187933 3.529683 4.855721 5.758333 9.222085 8.571141 8.000933 6.266586 8.465246 10.020182 8.065534 7.079683 9.564481 9.794289 7.166788 7.506540 4.675711 6.484383 4.987457 2.509844 0.000000 2.119415 3.830746 4.315157 6.403654 2.738142 7.848241 6.146289 8.333988 6.702628 8.143386 6.209138 4.835339 3.845957 4.896006 2.615033 4.009845 2.733516 1.109110 2.186826 2.828914 3.291028 4.011184 8.509571 8.195212 6.879921 5.126903 7.984907 9.431174 6.831803 6.161420 8.669915 8.786897 6.855353 6.797124 4.295540 5.904043 4.570847 2.391504 1.804572 0.000000 3.372099 4.822492 4.799677 8.029104 2.805615 9.347421 7.785297 9.501678 7.920755 9.285213 8.132452 6.899982 5.648675 7.224454 4.565518 6.415362 5.041443 2.159959 1.109292 2.200111 4.091039 5.002318 10.167297 9.659870 8.674025 6.877921 8.924010 10.567855 8.015028 7.118650 9.552705 10.097300 8.681494 8.885649 5.697917 8.283561 7.005238 4.613819 2.490888 2.530599 0.000000 2.647005 4.798066 5.965161 7.194671 3.442197 8.386698 7.214915 8.479598 7.287827 8.487880 7.381242 6.285326 4.909968 6.863695 4.048354 6.272162 4.896225 2.166279 1.106316 2.162993 4.512397 5.788650 9.319936 8.562772 8.223305 6.469695 7.767562 9.492230 7.598084 6.372008 8.728299 9.404220 7.764962 8.286269 4.736088 7.959612 7.040624 4.733446 2.511489 3.094896 1.782287 0.000000 2.554222 2.460744 4.711532 5.461301 2.075746 6.635967 5.146017 6.552184 4.986903 6.268754 5.991279 5.176296 3.884519 6.017038 3.566309 5.820040 4.708211 2.801143 2.180960 1.102549 2.553630 4.072597 7.495055 7.069785 6.144241 4.444750 5.972653 7.603082 5.168164 4.086021 6.467313 7.146034 6.603048 6.819069 3.455964 7.040531 6.745029 4.979162 3.816047 3.157852 3.106182 2.509540 0.000000 3.889651 3.620045 4.556046 7.217734 2.121643 8.344589 6.800909 8.113247 6.462790 7.711250 7.777967 6.916079 5.616385 7.648646 5.083216 7.270187 6.043102 3.512589 2.180863 1.107981 3.190465 4.450175 9.202596 8.793582 7.757418 6.087711 7.482320 9.125590 6.471002 5.540028 7.737545 8.594100 8.389857 8.582309 5.231168 8.683759 8.091482 6.049734 4.350960 3.846775 2.539565 2.459916 1.791348 0.000000 4.237484 3.220976 2.160484 7.498871 1.026562 8.824418 6.765833 8.867052 6.749894 8.231225 7.802938 6.755094 5.739900 7.089230 4.977735 6.500828 5.427349 3.414735 2.849503 2.181691 2.041850 2.488965 9.457035 9.427784 7.467523 5.806998 8.522466 9.949586 6.486426 6.151036 8.455571 8.871219 8.628887 8.337470 5.773043 8.017926 7.086832 5.257706 4.276998 2.939818 2.732824 3.853801 3.016153 2.603925 0.000000 4.992006 2.857199 2.068402 6.421691 3.037640 7.756596 5.368118 8.064796 5.719589 7.240445 6.550817 5.672084 5.262528 5.726857 4.863899 5.387191 4.940877 4.703453 5.047763 4.368357 2.160307 1.103110 8.055249 8.531810 5.655531 4.356951 8.108551 9.120471 5.245571 5.631367 7.712151 7.531337 7.577218 6.692327 5.579204 6.357628 5.820655 5.078934 5.583577 3.780274 5.274957 6.076200 4.525305 5.139427 3.066435 0.000000 5.899335 2.651177 2.157509 6.635398 3.272336 7.785105 5.376423 7.767933 5.258150 6.689040 7.129533 6.548060 6.077552 6.898090 5.950936 6.809014 6.345202 5.755904 5.706182 4.592478 2.163281 1.105787 8.074055 8.683060 5.654785 4.574373 7.825082 8.762962 4.530051 5.177498 6.941754 6.966218 8.178461 7.297664 6.095941 7.506406 7.374365 6.606581 6.764356 5.032215 5.978031 6.636942 4.661085 5.073652 3.413376 1.790193 0.000000 6.451778 4.024573 0.989592 8.509437 3.076016 9.732204 7.404507 9.657974 7.221926 8.662320 8.940727 8.113693 7.385197 8.374933 6.877592 7.950901 7.191001 5.807425 5.386740 4.445377 2.932144 2.031677 10.153652 10.541090 7.829492 6.523908 9.530035 10.681358 6.582007 6.893349 8.795458 9.077002 9.923588 9.236769 7.416874 9.111877 8.423410 7.120085 6.681872 5.104307 5.233661 6.360414 5.016627 4.626613 2.550429 2.864472 2.310743 0.000000 0.3203523 0.1752368 0.1391654 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= 263 263 263 264 264 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 14858 LenP2D= 45781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 7.57D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 264 264 264 264 264 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -996.747827654207 -996.664064717765 0.083762936442 -997.048172292941 -0.384107575177 -996.666431907190 0.381740385752 -997.189379630892 -0.522947723702 -997.230489044155 -0.041109413263 -997.232960824493 -0.002471780338 -997.233143933421 -0.000183108929 -997.233175845050 -0.000031911628 -997.233184484686 -0.000008639636 -997.233165397440 0.000019087246 -997.233170107259 -0.000004709819 -997.233169752746 0.000000354513 -997.233170228848 -0.000000476102 -997.233170250767 -0.000000021918 -997.233170251445 -0.000000000678 -997.233170251653 -0.000000000208 -997.233170251699 -0.000000000046 -997.233170252 18 9.937815409645e+02 -6.132007654421e+03 2.239013514993e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243862 IEndB= 243862 NGot= 402653184 MDV= 402500219 LenX= 402500219 LenY= 402425794 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.15921391e+00 -8.51363655e-01 -9.87250432e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 7 7 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 -0.002611230 -0.015716494 0.030928023 -0.034590005 0.013198169 0.022126944 -0.030616975 0.004112926 0.001495375 -0.002573554 0.003373120 0.006527991 -0.010897698 -0.002542898 -0.013863429 0.003257299 -0.007750221 0.010513674 0.010981559 -0.013535252 0.002943359 -0.002926434 -0.000564017 0.002378382 0.001779021 -0.003194536 0.000299200 -0.001505230 -0.002834950 -0.000388484 0.008447348 0.004422201 0.009509840 -0.008583651 -0.002866468 -0.004180978 0.000340305 -0.002164172 0.015070809 -0.001690500 0.006592509 -0.011153270 -0.009747813 0.008952449 -0.015352861 0.000991395 0.004109226 -0.005055373 0.008780598 0.010032949 -0.015607838 0.021775213 -0.004269594 0.002739813 -0.001967147 0.006000399 0.005575775 0.004852775 -0.004654017 0.014135843 0.027800263 -0.008876501 -0.012722833 0.011529752 -0.003142453 -0.004187636 -0.013276325 0.003768505 -0.008288439 0.002634376 0.006717093 0.002922378 -0.012099855 0.005055363 -0.009515203 0.005946471 0.003847170 -0.000212578 0.005764263 -0.000057180 0.003313332 -0.006902564 0.001561035 0.004503046 0.001255068 -0.003245884 -0.006829755 0.006274691 0.000706331 0.001401787 -0.001857110 -0.007117168 0.002263558 -0.007235453 0.001479360 -0.004714951 -0.006782458 0.000181342 0.007558359 -0.004397424 0.004745625 -0.011807616 -0.003100833 -0.005146892 0.001206435 -0.006078228 0.000692324 -0.003581402 0.002747601 0.003179604 -0.005389359 0.006782491 -0.000746630 0.001541967 0.007616005 0.006176662 -0.002460897 -0.004115325 -0.000215986 -0.007390476 0.008058754 -0.000074137 -0.002666928 0.001774518 0.002213539 0.005941731 -0.005489128 0.001428225 -0.003544102 0.003479147 -0.003214286 0.010805979 0.003850190 -0.002051768 -0.003346880 0.011998320 -0.008797667 0.004101532 0.013800453 0.006325622 -0.002354290 -0.003472937 -0.006092576 -0.015189554 0.034590005 0.008817261 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -997.272084165503 -997.272100892249 -0.000016726746 -997.272099876808 0.000001015441 -997.272101157541 -0.000001280733 -997.272101205924 -0.000000048383 -997.272101213215 -0.000000007291 -997.272101213548 -0.000000000333 -997.272101213561 -0.000000000014 -997.272101213571 -0.000000000010 -997.272101214 9 9.922969474632e+02 -6.040066959767e+03 2.193658586817e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243862 IEndB= 243862 NGot= 402653184 MDV= 402500219 LenX= 402500219 LenY= 402425794 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.787465 -18.776184 -18.731414 -14.025360 -13.970245 -9.997682 -9.962315 -9.950836 -9.948686 -9.932561 -9.909640 -9.909441 -9.901416 -9.899278 -9.896590 -9.893483 -9.889200 -9.886403 -9.879631 -9.874810 -9.873081 -9.864729 -0.956975 -0.952998 -0.937137 -0.843853 -0.824846 -0.762704 -0.720698 -0.703881 -0.673163 -0.670867 -0.657399 -0.652609 -0.619205 -0.604215 -0.557462 -0.542346 -0.540200 -0.530078 -0.524066 -0.504207 -0.485329 -0.469743 -0.463772 -0.454715 -0.436668 -0.427077 -0.424827 -0.413772 -0.403952 -0.398373 -0.394910 -0.386435 -0.380037 -0.370914 -0.365551 -0.357559 -0.352363 -0.350956 -0.343802 -0.339511 -0.333361 -0.326970 -0.322249 -0.317896 -0.311310 -0.306828 -0.302987 -0.297491 -0.291420 -0.281334 -0.270583 -0.262406 -0.261625 -0.254611 -0.251246 -0.249827 -0.216716 -0.205760 -0.198148 -0.181361 -0.147719 -0.025592 -0.021551 -0.014341 0.017389 0.058995 0.081137 0.092992 0.094281 0.098877 0.101969 0.106817 0.111569 0.113326 0.117708 0.120135 0.127205 0.130809 0.132934 0.140463 0.144532 0.144968 0.148989 0.155023 0.158488 0.164238 0.168515 0.176368 0.177256 0.180842 0.184392 0.187533 0.188162 0.194730 0.199014 0.203866 0.204547 0.206407 0.212059 0.215513 0.217594 0.225123 0.228045 0.233954 0.238948 0.243674 0.253841 0.258375 0.263394 0.271910 0.277656 0.287403 0.290184 0.298227 0.301002 0.305610 0.310461 0.311397 0.322019 0.323305 0.329086 0.332136 0.343389 0.349214 0.349496 0.358094 0.360036 0.364145 0.371327 0.381081 0.385634 0.389507 0.392413 0.402248 0.404585 0.407876 0.413170 0.416002 0.425584 0.436367 0.439411 0.443785 0.450313 0.459230 0.464736 0.479761 0.487696 0.496470 0.503499 0.506050 0.516944 0.524877 0.535787 0.544211 0.556480 0.571184 0.579351 0.588891 0.610797 0.622738 0.637962 0.640908 0.652700 0.662729 0.682663 0.693200 0.707747 0.747555 0.752809 0.765290 0.778332 0.799973 0.815760 0.818072 0.824710 0.840634 0.862718 0.870045 0.872888 0.881729 0.898329 0.905437 0.918224 0.932165 0.946366 0.948304 0.957966 0.966819 0.974466 0.982336 0.985600 0.990150 1.008678 1.038294 1.046144 1.063641 1.068527 1.076250 1.084070 1.091087 1.098215 1.108597 1.124741 1.130005 1.143448 1.148407 1.152796 1.165012 1.185075 1.200673 1.207174 1.212758 1.220105 1.238159 1.256905 1.274903 1.309595 1.343951 1.365227 1.399869 1.436834 1.461682 1.487486 1.517027 1.593367 1.619694 1.739759 1.812028 22.340053 22.388042 22.488730 22.513308 22.559124 22.566390 22.574071 22.585101 22.610202 22.620975 22.647100 22.658422 22.684871 22.691871 22.700131 22.735665 22.800346 31.478389 31.569937 41.449949 41.566948 41.588027 29.119282 29.116190 29.117398 22.045786 22.048990 15.957870 15.958239 15.959063 15.956393 15.958862 15.956964 15.957252 15.958448 15.955240 15.955856 15.954719 15.957998 15.954892 15.952618 15.957802 15.958439 15.957613 2.444880 2.516489 2.583965 2.107744 1.692198 1.530548 1.543113 1.416470 1.680531 1.597569 1.443947 1.689850 1.615762 1.540730 1.547235 1.492150 1.415209 1.596679 1.512673 1.506979 1.650246 1.207278 1.334573 1.309093 1.072051 1.190411 1.216536 1.290734 1.277939 1.543504 1.173913 1.280730 1.140539 1.170790 1.223385 1.148506 1.548768 1.885889 1.312507 1.314621 1.296298 1.352844 1.621392 1.409733 1.275861 1.237099 1.446193 1.819642 1.552862 1.122357 1.752563 2.207977 1.209886 1.479351 1.513812 1.465069 1.990487 1.200511 2.381342 1.674787 1.655759 1.661526 1.800961 1.575947 1.547815 1.880528 1.489979 1.563280 1.265722 1.373828 1.473892 1.249467 1.445865 1.490938 1.319644 1.093459 1.401176 1.198671 1.259654 1.270988 1.125537 1.415515 1.188433 1.209269 1.264079 1.128867 1.288960 1.382014 1.243450 1.494057 1.478798 1.292303 1.543626 1.539432 1.527997 1.588227 1.383179 1.467310 1.421365 1.269105 1.270785 1.332007 1.389111 1.503340 1.491701 1.340487 1.295175 1.391986 1.305205 1.403877 1.448007 1.467612 1.276283 1.822663 1.313929 1.421139 1.616129 1.586160 1.972989 1.730054 1.460284 1.619908 1.899752 1.561699 1.752840 1.531376 1.547774 1.821205 1.647361 2.068662 1.982782 1.838188 2.198362 2.045894 1.543060 1.984596 1.853479 1.843457 1.951427 2.359265 2.169225 1.885255 2.333170 2.166256 2.066835 2.239660 2.036176 2.019619 2.199484 2.728558 2.158368 2.113835 2.139515 2.484789 2.336705 2.146060 2.078223 1.993430 2.506802 2.461317 2.063595 2.793256 2.424525 2.339693 2.182962 2.309603 2.301212 1.941939 2.557905 2.165944 2.453384 2.521926 2.786815 2.641770 2.913784 2.525245 2.862735 2.868790 2.690770 2.726643 2.768643 2.834385 2.844265 2.853211 2.921140 2.890377 2.938163 2.800771 2.902225 2.957591 2.997273 2.885254 2.960356 2.906522 2.727024 2.890470 2.731910 2.849466 2.819570 2.714229 2.701548 2.836974 2.607072 2.777055 2.764423 2.687598 2.723030 2.667466 2.801474 2.775209 2.602350 2.789159 2.758685 2.795848 2.790195 2.770064 2.805289 2.809578 2.849157 2.815710 2.857795 3.474986 2.886373 3.100716 4.008252 4.750206 5.134129 5.421901 57.406662 57.410758 57.408387 57.411190 57.398859 57.392700 57.409457 57.398967 57.411907 57.396180 57.379452 57.399215 57.389242 57.385148 57.375602 57.400378 57.383039 80.074361 80.072930 105.851508 105.844450 105.841983 9.922969474632D+02 PT23685.200S 2017-06-19T07:26:44.000+02:00 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 O O O N N 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 -0.262038 -0.196354 -0.411424 -0.061069 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|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 1.13232 0.85938 0.94109 0.91591 1.01690 1.23862 1.17758 0.19427 0.41793 0.39595 1.13251 0.85919 0.97001 0.87034 1.06074 1.05949 1.25825 0.24088 0.38791 0.42472 1.13236 0.85950 0.94632 0.90696 1.05987 1.04131 1.33276 0.36331 0.26805 0.55169 1.15939 0.83088 0.82901 0.76233 1.01172 0.90035 1.09984 0.18091 0.05583 0.26304 1.15917 0.83118 0.82584 0.69914 0.98891 1.14283 0.97861 0.13347 0.47301 0.13464 1.17435 0.81420 0.73177 0.62565 0.80487 0.91316 0.90551 0.09578 0.12568 0.16363 1.17433 0.81419 0.72978 0.64391 0.95291 0.82806 0.84954 0.21740 0.04068 0.13094 1.17430 0.81422 0.72404 0.62330 0.91762 0.85206 0.88724 0.17512 0.05401 0.16725 1.17428 0.81423 0.72491 0.61691 0.87759 0.87618 0.90784 0.10099 0.11047 0.18608 1.17431 0.81426 0.72341 0.61533 0.87700 0.88512 0.88961 0.11448 0.16313 0.14376 1.17431 0.81412 0.72939 0.67449 0.88871 0.82730 0.92760 0.10413 0.10110 0.23131 1.17443 0.81395 0.75815 0.39690 0.90020 0.82489 0.84995 -0.15401 0.05109 -0.08544 1.17431 0.81393 0.74595 0.59354 0.90210 0.85811 0.87744 0.08037 0.23518 0.25040 1.17435 0.81409 0.74644 0.56333 0.91838 0.84087 0.86424 0.14100 0.21292 0.19610 1.17447 0.81394 0.77568 0.30915 0.89302 0.82017 0.81600 -0.11716 0.08230 0.05138 1.17441 0.81411 0.75321 0.52778 0.91727 0.82913 0.85634 -0.03163 0.19386 0.17397 1.17431 0.81413 0.74493 0.54590 0.93372 0.84065 0.86361 0.15481 0.17881 0.14307 1.17441 0.81418 0.74526 0.61726 0.72888 0.91789 0.93674 0.04452 0.12737 0.15676 1.17429 0.81417 0.72555 0.63569 0.89483 0.85252 0.91615 0.15058 0.06072 0.19759 1.17430 0.81430 0.73088 0.63514 0.97330 0.89770 0.76874 0.18030 0.13100 0.04612 1.17456 0.81421 0.79581 0.22812 0.84997 0.74433 0.88741 0.05776 0.15775 0.07469 1.17441 0.81417 0.74504 0.64617 0.74217 0.94161 0.91178 0.07798 0.23309 0.14668 0.51051 0.32837 0.51733 0.27814 0.51106 0.32279 0.51489 0.22147 0.51220 0.28488 0.51424 0.30126 0.51381 0.29477 0.51141 0.27020 0.51578 0.27639 0.51332 0.30360 0.51235 0.26741 0.51081 0.30091 0.50654 0.20145 0.51635 0.25195 0.51684 0.26532 0.51655 0.24169 0.51537 0.27616 0.51230 0.27934 0.51119 0.29528 0.50980 0.26249 0.50419 0.22154 0.51479 0.26644 0.48460 0.19285 0.50990 0.23034 0.50960 0.25936 0.48694 0.15957 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 O O O N N 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 -0.289937 -0.264028 -0.462139 -0.093294 -0.366805 -0.354605 -0.381730 -0.389171 -0.389481 -0.400410 -0.472458 0.469899 -0.531332 -0.471721 0.381053 -0.208454 -0.393945 -0.263261 -0.422098 -0.351780 0.215390 -0.433079 0.161119 0.204525 0.166156 0.263645 0.202919 0.184500 0.191425 0.218395 0.207828 0.183081 0.220234 0.188275 0.292012 0.231708 0.217834 0.241753 0.208475 0.208361 0.193535 0.227717 0.274274 0.218769 0.322558 0.259763 0.231037 0.353488 0.00000 1.29580634e+00 -8.80596168e-01 -4.12218636e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2936 -2.2383 -1.0478 4.1177 -112.4599 -120.2493 -132.1354 -10.6033 3.7928 -0.5737 9.1549 1.3656 -10.5205 -10.6033 3.7928 -0.5737 50.5261 -57.7103 19.9559 46.5958 -3.5924 33.3362 -9.4703 0.2463 -38.6229 -3.5979 -6188.2115 -3069.3882 -1357.9608 266.2751 422.9177 87.4864 46.6812 371.5694 -96.0366 -1452.1296 -1346.7814 -691.4374 -51.1147 23.1516 119.2407 0 -997.2721012 2.508E-9 2.184E-5 6.8064723,1.0152651,-7.8217374,-7.8832629,2.8198684,-0.4265318 C01 [X(C17H26N2O3)] 1.2958063 -0.8805962 -0.4122186 @ -0.000009778 0.000022468 0.000058736 0.000082070 -0.000027705 -0.000004639 -0.000058830 0.000009485 -0.000024249 0.000037226 0.000005404 0.000028229 0.000045868 -0.000036862 0.000036145 -0.000047630 0.000000498 -0.000005471 0.000010999 -0.000026081 -0.000019638 0.000008980 -0.000001356 -0.000014968 -0.000000763 -0.000002925 -0.000013875 -0.000003298 0.000000451 0.000013082 0.000004531 0.000019385 -0.000015043 -0.000017918 0.000005719 -0.000018566 0.000017146 -0.000010133 0.000003329 -0.000010883 -0.000005628 0.000009265 -0.000036376 0.000005543 -0.000027259 0.000014510 -0.000010237 0.000002822 0.000000755 0.000011531 -0.000010112 0.000041114 -0.000017380 -0.000040065 -0.000015016 -0.000000438 0.000004113 0.000016747 0.000014987 0.000000007 -0.000145326 0.000005553 -0.000051687 0.000054882 0.000000015 0.000032406 0.000007869 0.000001910 -0.000006906 0.000002082 -0.000001469 -0.000002551 -0.000007465 -0.000000379 -0.000001162 -0.000001053 0.000002134 0.000001478 0.000000842 0.000001900 0.000003187 -0.000001076 0.000001820 -0.000002154 0.000004256 0.000000446 0.000006062 0.000000478 0.000003511 0.000005255 -0.000002845 0.000001584 0.000001989 0.000001151 -0.000004329 -0.000004733 -0.000001516 -0.000002170 -0.000001215 0.000000951 -0.000002793 -0.000003497 0.000000338 -0.000001212 -0.000002097 0.000001966 -0.000001378 -0.000007213 -0.000002740 -0.000000346 -0.000004574 0.000003492 -0.000001779 0.000002298 -0.000012735 -0.000002350 0.000009405 -0.000001659 0.000005290 0.000001064 0.000001092 0.000001640 0.000002185 0.000002486 -0.000000333 0.000004427 -0.000005676 0.000003175 0.000004935 -0.000008116 0.000003076 0.000010245 0.000006246 0.000031425 -0.000000214 0.000012863 0.000007101 -0.000000236 -0.000008015 0.000003005 -0.000004448 0.000017776 -0.000011771 0.000045914 280.19349999999986 AuxInfo=1/0/N:10,8,9,16,19,14,17,20,6,7,18,13,11,22,12,15,21,5,4,3,2,1/E:(2,3)(9,10)/CRV:4.3,6.3,7.3,12.3,15.3,16.3,17.3,21.1/rA:48OO1ONNCCCCCCC3C3C3C3C3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s11;s12;s12;s1s13;s14;s15s16;s1;s18;s5s19;s2s5;s3s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s16;s17;s18;s18;s19;s19;s20;s20;s5;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000091276 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C17H26N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.19349999999986 0 1 AuxInfo=1/0/N:10,8,9,16,19,14,17,20,6,7,18,13,11,22,12,15,21,5,4,3,2,1/E:(2,3)(9,10)/CRV:4.3,6.3,7.3,12.3,15.3,16.3,17.3,21.1/rA:48OO1ONNCCCCCCC3C3C3C3C3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s11;s12;s12;s1s13;s14;s15s16;s1;s18;s5s19;s2s5;s3s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s16;s17;s18;s18;s19;s19;s20;s20;s5;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11660.inp" -scrdir="/scratch/" chk=000091276-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000091276 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 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 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000159 0.000049 0.087701 0.024996 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.157230e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1856.8393125082 272 632 272 83 83 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 48 48 48 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 0 280.19349999999986 AuxInfo=1/0/N:10,8,9,16,19,14,17,20,6,7,18,13,11,22,12,15,21,5,4,3,2,1/E:(2,3)(9,10)/CRV:4.3,6.3,7.3,12.3,15.3,16.3,17.3,21.1/rA:48OO1ONNCCCCCCC3C3C3C3C3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s11;s12;s12;s1s13;s14;s15s16;s1;s18;s5s19;s2s5;s3s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s16;s17;s18;s18;s19;s19;s20;s20;s5;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.780938 0.000000 5.798233 3.689728 0.000000 5.039324 4.601636 8.024397 0.000000 3.559234 2.353011 2.703518 6.569109 0.000000 6.372575 5.812438 9.320973 1.482439 7.866148 0.000000 5.188807 3.675647 6.978790 1.487338 5.881869 2.457985 0.000000 6.843483 5.781768 9.394594 2.492113 7.875154 1.542649 2.934321 0.000000 5.723379 3.540718 6.992968 2.495284 5.823920 2.933853 1.540843 2.535370 0.000000 6.965676 5.046200 8.490553 2.942737 7.286065 2.542520 2.542338 1.546470 1.545127 0.000000 4.927109 5.235637 8.317063 1.478467 6.956381 2.462268 2.472738 3.821445 3.828047 4.359972 0.000000 3.692095 4.660188 7.396369 2.510692 5.988164 3.816491 3.081718 4.970879 4.414414 5.328246 1.527690 0.000000 2.383422 3.875251 6.711371 2.895640 4.922026 4.271089 3.340858 5.085119 4.309768 5.381592 2.546938 1.409740 0.000000 4.222156 5.413129 7.552502 3.778339 6.479111 5.004881 4.147207 6.263673 5.580012 6.543295 2.559981 1.419762 2.441483 0.000000 1.408979 3.963675 6.124255 4.278740 4.312749 5.677553 4.508304 6.426198 5.388728 6.606460 3.847432 2.447303 1.412172 2.816387 0.000000 3.755350 5.490727 7.056640 4.920899 6.040994 6.247768 5.144090 7.394222 6.458574 7.588569 3.855873 2.453252 2.817577 1.411165 2.434165 0.000000 2.492967 4.837219 6.320024 5.139786 4.977680 6.547445 5.308748 7.480999 6.390463 7.631065 4.377298 2.849633 2.460174 2.457833 1.416569 1.414699 0.000000 1.470741 4.138077 5.123492 6.353631 3.054261 7.733862 6.296616 8.160793 6.770896 8.122094 6.213675 4.878307 3.696578 5.125973 2.467400 4.324521 2.930266 0.000000 2.407915 4.115220 4.923394 6.997285 2.514724 8.288333 6.833633 8.441865 6.973662 8.297216 7.145279 5.974912 4.667033 6.439440 3.697237 5.775986 4.408818 1.532924 0.000000 2.916771 2.936398 4.153009 6.449457 1.470345 7.677798 6.051053 7.624879 5.928964 7.267268 6.876798 5.921162 4.645667 6.581542 4.037067 6.171935 4.957898 2.567362 1.547367 0.000000 3.900176 1.268791 2.522381 5.747070 1.377160 7.023027 4.841841 7.046032 4.793448 6.301825 6.207862 5.406558 4.561222 5.929661 4.258448 5.715844 4.914941 3.783225 3.635247 2.511089 0.000000 5.103335 2.447384 1.476111 6.623708 2.446796 7.896795 5.524696 7.997965 5.580550 7.088126 6.969264 6.173191 5.584632 6.437726 5.233212 6.156767 5.553527 4.790052 4.794568 3.854730 1.542725 0.000000 7.195149 6.384265 9.733129 2.160955 8.538468 1.124198 2.759553 2.182185 3.361086 2.829843 2.799045 4.270570 4.982852 5.251543 6.368557 6.583100 7.076732 8.507598 9.138159 8.500176 7.576967 8.274328 0.000000 6.542511 6.563937 10.091038 2.112772 8.460366 1.107229 3.405324 2.186096 3.933903 3.504603 2.635720 3.976077 4.441975 5.136368 5.840862 6.379548 6.695187 7.970277 8.577259 8.123727 7.740539 8.701383 1.796368 0.000000 6.109040 4.416344 7.396096 2.154119 6.654768 2.751761 1.123781 3.363945 2.189041 2.838746 2.792210 3.578880 4.159965 4.381392 5.286932 5.475577 5.875811 7.150459 7.769963 6.986698 5.501894 5.922849 2.575459 3.748640 0.000000 4.393375 2.867171 6.020555 2.119516 4.967418 3.404157 1.103160 3.925526 2.170686 3.493074 2.662837 2.678162 2.756980 3.608326 3.701928 4.385916 4.438020 5.375911 5.978621 5.250132 3.928320 4.585307 3.760768 4.219270 1.799111 0.000000 6.349269 5.603635 9.285779 2.759752 7.504924 2.166532 3.347638 1.107417 2.820934 2.181589 4.083385 5.014397 4.850394 6.396081 6.121724 7.404200 7.304603 7.681309 7.846412 7.068333 6.840219 7.959333 3.090531 2.479417 4.049808 4.152212 0.000000 7.896315 6.854254 10.448279 3.443249 8.956140 2.177770 3.932534 1.107693 3.504869 2.198805 4.629426 5.901660 6.104422 7.151940 7.467013 8.344424 8.499016 9.235392 9.501363 8.682081 8.121600 9.047149 2.480407 2.524330 4.174840 4.970443 1.789144 0.000000 6.170533 3.319052 6.435686 3.442587 5.642428 3.929075 2.170500 3.505815 1.106265 2.200033 4.632862 5.077077 4.967208 6.093514 5.881980 6.872392 6.790906 7.037133 7.161706 5.983734 4.477647 5.034211 4.168121 4.974925 2.485258 2.503169 3.845679 4.363086 0.000000 5.053866 3.070142 6.691972 2.771367 5.172923 3.362219 2.162107 2.836930 1.105895 2.189675 4.095848 4.437520 3.988189 5.694349 4.961440 6.419817 6.121362 6.098644 6.146399 5.078860 4.327205 5.365763 4.059557 4.180133 3.091783 2.450950 2.673470 3.860179 1.777665 0.000000 7.502694 5.366860 8.742963 3.938468 7.514885 3.506090 3.507344 2.193340 2.195747 1.107042 5.392999 6.279694 6.167578 7.532735 7.320733 8.508226 8.429603 8.601957 8.588165 7.445723 6.588979 7.410264 3.843835 4.350688 3.856092 4.338669 2.503887 2.559777 2.569088 2.514075 0.000000 7.739910 5.653746 8.896658 3.377171 7.972865 2.831979 2.835528 2.180579 2.181867 1.110722 4.621886 5.714632 5.996893 6.792143 7.238194 7.917653 8.127771 8.868955 9.136267 8.103394 6.873910 7.463416 2.660899 3.844435 2.675160 3.841124 3.093549 2.498776 2.502973 3.099931 1.781746 0.000000 5.360988 6.150863 9.296497 2.095269 7.763208 2.560481 3.401979 3.986516 4.589936 4.865425 1.109779 2.159622 3.056707 3.063441 4.328014 4.325725 4.855956 6.722462 7.665658 7.519665 7.125687 7.979372 2.960313 2.245994 3.730339 3.703919 4.157674 4.631247 5.503992 4.774317 5.858624 5.162322 0.000000 5.770232 5.742258 8.592208 2.168984 7.550486 2.863396 2.741051 4.293217 4.208301 4.668256 1.121998 2.164613 3.417885 2.660285 4.581219 4.052260 4.852377 6.949978 7.951425 7.650105 6.675384 7.219212 2.744953 3.154486 2.591825 2.976088 4.789071 4.989791 4.857437 4.713512 5.761516 4.665666 1.785220 0.000000 2.582640 3.631704 6.861301 2.547834 4.847644 3.801600 3.062060 4.349443 3.702151 4.689715 2.743671 2.169713 1.093765 3.432992 2.176270 3.910985 3.448467 3.990527 4.633092 4.391691 4.495154 5.701481 4.680079 3.993247 4.063362 2.687023 3.956173 5.382109 4.467494 3.196327 5.368709 5.450059 3.173623 3.756427 0.000000 5.318332 6.223885 8.286588 4.121812 7.430962 5.153369 4.494068 6.535934 6.012184 6.834303 2.765564 2.183468 3.435782 1.096759 3.912966 2.178049 3.448952 6.196306 7.518646 7.617991 6.775392 7.139431 5.178017 5.265820 4.469751 4.117433 6.823380 7.325402 6.500662 6.299020 7.884922 6.920237 3.178438 2.438254 4.339794 0.000000 4.655771 6.353085 7.483334 5.887687 6.752644 7.169984 6.059689 8.377122 7.418062 8.545707 4.734174 3.445874 3.913784 2.175850 3.427558 1.096215 2.172293 4.996631 6.494583 6.988362 6.451472 6.698145 7.404351 7.289020 6.262748 5.298350 8.443093 9.300940 7.767149 7.441163 9.490239 8.797507 5.160404 4.748791 5.007193 2.506375 0.000000 2.779663 5.332266 6.218098 6.203815 4.992030 7.621450 6.301849 8.505479 7.308812 8.606909 5.472085 3.944415 3.457337 3.447430 2.194473 2.180728 1.094808 2.666149 4.193258 4.996154 5.157388 5.695122 8.163673 7.765940 6.870850 5.371967 8.281128 9.537997 7.636407 6.977901 9.359871 9.124941 5.929563 5.924192 4.359736 4.349127 2.500253 0.000000 2.126177 5.235883 5.966584 7.082078 4.067017 8.444911 7.168710 8.968295 7.741379 9.049064 6.774523 5.367716 4.271997 5.439807 2.935866 4.463674 3.065988 1.109183 2.187933 3.529683 4.855720 5.758333 9.222086 8.571141 8.000933 6.266586 8.465246 10.020182 8.065535 7.079683 9.564481 9.794289 7.166788 7.506540 4.675711 6.484383 4.987457 2.509844 0.000000 2.119416 3.830746 4.315157 6.403654 2.738142 7.848241 6.146289 8.333989 6.702627 8.143387 6.209138 4.835340 3.845957 4.896006 2.615033 4.009845 2.733516 1.109111 2.186826 2.828914 3.291027 4.011184 8.509571 8.195213 6.879921 5.126903 7.984907 9.431174 6.831803 6.161421 8.669915 8.786897 6.855353 6.797125 4.295540 5.904043 4.570847 2.391504 1.804573 0.000000 3.372099 4.822492 4.799677 8.029104 2.805615 9.347420 7.785297 9.501678 7.920754 9.285213 8.132452 6.899982 5.648676 7.224454 4.565518 6.415362 5.041443 2.159959 1.109293 2.200110 4.091039 5.002318 10.167297 9.659869 8.674024 6.877921 8.924010 10.567854 8.015028 7.118650 9.552705 10.097300 8.681493 8.885649 5.697917 8.283561 7.005238 4.613819 2.490888 2.530599 0.000000 2.647006 4.798066 5.965161 7.194671 3.442197 8.386698 7.214915 8.479599 7.287827 8.487881 7.381242 6.285327 4.909969 6.863696 4.048354 6.272162 4.896226 2.166279 1.106316 2.162993 4.512398 5.788650 9.319937 8.562773 8.223306 6.469695 7.767562 9.492231 7.598085 6.372008 8.728299 9.404221 7.764962 8.286270 4.736088 7.959613 7.040624 4.733447 2.511489 3.094897 1.782288 0.000000 2.554222 2.460744 4.711532 5.461301 2.075745 6.635967 5.146017 6.552185 4.986903 6.268755 5.991279 5.176296 3.884520 6.017038 3.566309 5.820040 4.708211 2.801143 2.180960 1.102548 2.553629 4.072597 7.495055 7.069785 6.144241 4.444749 5.972653 7.603082 5.168164 4.086022 6.467313 7.146034 6.603048 6.819069 3.455964 7.040532 6.745029 4.979162 3.816048 3.157852 3.106182 2.509541 0.000000 3.889651 3.620046 4.556046 7.217734 2.121643 8.344589 6.800909 8.113247 6.462790 7.711251 7.777967 6.916079 5.616385 7.648646 5.083215 7.270187 6.043102 3.512589 2.180863 1.107982 3.190465 4.450175 9.202597 8.793582 7.757418 6.087711 7.482319 9.125590 6.471002 5.540028 7.737545 8.594100 8.389857 8.582309 5.231168 8.683759 8.091482 6.049734 4.350961 3.846776 2.539565 2.459916 1.791348 0.000000 4.237484 3.220976 2.160484 7.498871 1.026561 8.824418 6.765833 8.867053 6.749894 8.231225 7.802938 6.755094 5.739900 7.089230 4.977734 6.500828 5.427349 3.414735 2.849502 2.181690 2.041850 2.488965 9.457035 9.427784 7.467523 5.806998 8.522466 9.949586 6.486426 6.151036 8.455571 8.871218 8.628887 8.337470 5.773042 8.017927 7.086831 5.257705 4.276998 2.939817 2.732824 3.853801 3.016152 2.603925 0.000000 4.992007 2.857200 2.068402 6.421691 3.037641 7.756596 5.368118 8.064797 5.719590 7.240445 6.550818 5.672085 5.262529 5.726858 4.863900 5.387192 4.940877 4.703453 5.047763 4.368357 2.160307 1.103110 8.055249 8.531811 5.655532 4.356951 8.108551 9.120472 5.245572 5.631368 7.712151 7.531337 7.577218 6.692328 5.579204 6.357629 5.820655 5.078934 5.583578 3.780274 5.274957 6.076201 4.525305 5.139427 3.066435 0.000000 5.899334 2.651177 2.157509 6.635397 3.272335 7.785104 5.376422 7.767933 5.258149 6.689040 7.129532 6.548060 6.077552 6.898089 5.950935 6.809014 6.345202 5.755904 5.706181 4.592478 2.163280 1.105787 8.074055 8.683060 5.654784 4.574372 7.825082 8.762961 4.530051 5.177498 6.941753 6.966217 8.178460 7.297664 6.095940 7.506406 7.374365 6.606580 6.764355 5.032214 5.978031 6.636942 4.661084 5.073652 3.413376 1.790193 0.000000 6.451778 4.024573 0.989592 8.509437 3.076016 9.732204 7.404507 9.657974 7.221926 8.662320 8.940727 8.113694 7.385198 8.374933 6.877592 7.950901 7.191002 5.807425 5.386740 4.445377 2.932144 2.031677 10.153652 10.541090 7.829492 6.523908 9.530035 10.681358 6.582007 6.893350 8.795458 9.077002 9.923588 9.236769 7.416873 9.111878 8.423410 7.120085 6.681872 5.104307 5.233661 6.360415 5.016626 4.626613 2.550429 2.864472 2.310743 0.000000 C17H26N2O3 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 0 280.19349999999986 AuxInfo=1/0/N:10,8,9,16,19,14,17,20,6,7,18,13,11,22,12,15,21,5,4,3,2,1/E:(2,3)(9,10)/CRV:4.3,6.3,7.3,12.3,15.3,16.3,17.3,21.1/rA:48OO1ONNCCCCCCC3C3C3C3C3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s11;s12;s12;s1s13;s14;s15s16;s1;s18;s5s19;s2s5;s3s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s16;s17;s18;s18;s19;s19;s20;s20;s5;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3203523 0.1752368 0.1391654 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= 17020 NPrTT= 85618 LenC2= 14858 LenP2D= 45781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 7.57D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 263 263 263 263 264 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -996.838251472595 -996.785480131291 0.052771341304 -997.104687685378 -0.319207554087 -996.765108573083 0.339579112295 -997.232083797135 -0.466975224052 -997.269648113132 -0.037564315997 -997.271825823687 -0.002177710554 -997.271981553497 -0.000155729811 -997.272009765464 -0.000028211967 -997.272018139803 -0.000008374339 -997.272040649707 -0.000022509904 -997.272044592274 -0.000003942567 -997.272044007611 0.000000584663 -997.272044742715 -0.000000735104 -997.272044761956 -0.000000019241 -997.272044764018 -0.000000002062 -997.272044764197 -0.000000000179 -997.272044764191 0.000000000005 -997.272044764 18 9.922972407823e+02 -6.040067323453e+03 2.193658725399e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244318 IEndB= 244318 NGot= 402653184 MDV= 402499763 LenX= 402499763 LenY= 402425338 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652428 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= 760000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 3.44D+02 6.69D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.29D+02 2.43D+00. 144 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 2.46D-01 3.40D-02. 144 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 7.13D-05 4.99D-04. 74 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 9.26D-09 7.04D-06. 5 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 8.29D-13 7.96D-08. 1 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 8.15D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 656 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.706 -13.132 189.239 15.459 17.559 179.719 416.235 -26.452 286.925 36.883 47.436 328.171 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7514.400S 2017-06-19T07:58:15.000+02:00 -18.78747 -18.77617 -18.73141 -14.02535 -13.97023 -9.99768 -9.96232 -9.95083 -9.94869 -9.93256 -9.90963 -9.90944 -9.90141 -9.89928 -9.89658 -9.89348 -9.88920 -9.88640 -9.87963 -9.87481 -9.87308 -9.86473 -0.95698 -0.95299 -0.93714 -0.84385 -0.82484 -0.76270 -0.72069 -0.70388 -0.67316 -0.67087 -0.65740 -0.65261 -0.61920 -0.60421 -0.55746 -0.54235 -0.54020 -0.53008 -0.52407 -0.50421 -0.48533 -0.46974 -0.46377 -0.45471 -0.43667 -0.42707 -0.42483 -0.41377 -0.40395 -0.39837 -0.39491 -0.38643 -0.38004 -0.37092 -0.36555 -0.35756 -0.35236 -0.35096 -0.34380 -0.33951 -0.33336 -0.32697 -0.32225 -0.31789 -0.31131 -0.30682 -0.30299 -0.29749 -0.29142 -0.28134 -0.27058 -0.26241 -0.26163 -0.25461 -0.25124 -0.24983 -0.21672 -0.20576 -0.19815 -0.18136 -0.14771 -0.02559 -0.02155 -0.01434 0.01739 0.05899 0.08114 0.09299 0.09429 0.09888 0.10196 0.10682 0.11157 0.11332 0.11770 0.12013 0.12720 0.13081 0.13294 0.14046 0.14453 0.14497 0.14899 0.15502 0.15849 0.16424 0.16851 0.17637 0.17726 0.18084 0.18439 0.18753 0.18815 0.19473 0.19901 0.20387 0.20454 0.20639 0.21207 0.21550 0.21761 0.22512 0.22804 0.23395 0.23894 0.24367 0.25384 0.25837 0.26334 0.27189 0.27763 0.28737 0.29019 0.29823 0.30104 0.30562 0.31047 0.31139 0.32202 0.32330 0.32908 0.33213 0.34339 0.34920 0.34950 0.35809 0.36003 0.36417 0.37134 0.38110 0.38562 0.38952 0.39242 0.40226 0.40459 0.40790 0.41322 0.41600 0.42559 0.43636 0.43939 0.44378 0.45030 0.45924 0.46474 0.47977 0.48771 0.49647 0.50350 0.50606 0.51695 0.52490 0.53579 0.54422 0.55648 0.57118 0.57938 0.58891 0.61081 0.62274 0.63799 0.64090 0.65270 0.66273 0.68260 0.69320 0.70777 0.74755 0.75282 0.76530 0.77832 0.79996 0.81574 0.81808 0.82470 0.84063 0.86272 0.87004 0.87288 0.88173 0.89832 0.90543 0.91823 0.93217 0.94637 0.94831 0.95797 0.96681 0.97446 0.98233 0.98561 0.99016 1.00868 1.03830 1.04615 1.06362 1.06852 1.07625 1.08408 1.09110 1.09822 1.10858 1.12474 1.13001 1.14346 1.14842 1.15280 1.16502 1.18508 1.20067 1.20717 1.21276 1.22008 1.23817 1.25690 1.27490 1.30958 1.34394 1.36524 1.39987 1.43684 1.46170 1.48748 1.51702 1.59337 1.61969 1.73973 1.81204 22.34006 22.38804 22.48874 22.51331 22.55912 22.56639 22.57408 22.58510 22.61020 22.62097 22.64711 22.65842 22.68487 22.69187 22.70013 22.73567 22.80035 31.47839 31.56995 41.44995 41.56695 41.58803 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 O O O N N 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 -0.289859 -0.263996 -0.462145 -0.093338 -0.366728 -0.354350 -0.381905 -0.389241 -0.389351 -0.400471 -0.472416 0.469962 -0.531401 -0.471606 0.380739 -0.208489 -0.393728 -0.263418 -0.422000 -0.351805 0.215328 -0.433035 0.161086 0.204445 0.166198 0.263678 0.202923 0.184503 0.191422 0.218367 0.207830 0.183074 0.220246 0.188270 0.291992 0.231668 0.217860 0.241757 0.208515 0.208382 0.193513 0.227702 0.274239 0.218768 0.322538 0.259755 0.231032 0.353491 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N N C C C C C C C C C C C C C C C C C -0.289859 -0.263996 -0.108654 -0.093338 -0.044190 0.011180 0.047971 -0.001815 0.020438 -0.009566 -0.063900 0.469962 -0.239409 -0.239938 0.380739 0.009370 -0.151971 0.153478 -0.000785 0.141202 0.215328 0.057752 0.00000 -1.50451744e+00 -5.60536293e-01 2.15799795e-01 2.43705538e+02 -1.31322546e+01 1.89239165e+02 1.54585528e+01 1.75587155e+01 1.79718989e+02 -13.8862 -4.8438 -3.9595 -0.0007 -0.0006 -0.0005 10.5295 21.0769 26.1672 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.1995 20.9941 25.9082 36.2340 43.8071 54.8626 67.4379 82.7513 114.4021 129.0461 138.3776 168.0858 204.2564 222.2825 241.0231 248.1422 250.7146 273.5084 288.0128 291.7811 298.2859 303.4934 353.1645 383.6163 414.2176 443.7187 447.0037 459.2153 464.7966 493.9363 549.4942 560.3636 562.6187 601.3820 607.0131 626.7356 695.0787 729.9275 739.1892 759.1279 780.2017 792.6096 804.5845 850.0111 853.0193 855.9268 864.9967 871.9061 894.1798 911.9454 925.7012 937.4852 956.7017 963.0611 977.7698 982.7188 989.8483 991.1213 1001.6836 1006.8168 1046.2680 1065.9393 1081.4395 1087.2064 1107.6828 1110.3171 1113.6206 1122.9886 1137.9218 1147.1031 1151.8501 1160.1508 1179.8135 1189.8940 1196.5810 1211.0444 1236.1655 1242.3816 1250.5942 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