Gaussian 09 GINC-KIMIK2032 CBGUSER 000236614 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 302.2188999999998 0 1 AuxInfo=1/0/N:18,23,24,19,21,20,22,14,16,15,17,6,7,5,10,11,8,12,13,9,4,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(15,16)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3/rA:49OOONCCCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s3;s2s6;s2s7;s9;s9;s12;s13;s12;s13;s3;s14;s15;s16;s17;s19s21;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17753.inp" -scrdir="/scratch/" chk=000236614.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236614 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 24 8 9 10 11 9 18 5 6 7 8 25 26 10 27 28 11 29 30 31 32 12 13 33 34 35 36 14 16 15 17 19 37 20 38 21 39 22 40 41 42 43 23 44 24 45 23 46 24 47 48 49 1.4564 1.4345 1.4426 1.4422 1.4368 1.4441 1.497 1.5006 1.5005 1.5358 1.1129 1.1102 1.5368 1.1109 1.1113 1.5374 1.111 1.111 1.1033 1.1029 1.5197 1.5192 1.1044 1.1036 1.1037 1.1045 1.4024 1.3997 1.4026 1.3996 1.3966 1.0908 1.3965 1.0908 1.3984 1.0924 1.3985 1.0924 1.0944 1.0948 1.0948 1.3997 1.0884 1.3997 1.0884 1.398 1.0884 1.398 1.0883 1.0886 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 9 5 5 6 4 4 4 8 8 25 4 4 4 10 10 27 4 4 4 11 11 29 1 1 1 5 5 31 1 1 1 3 3 12 2 2 2 6 6 33 2 2 2 7 7 35 9 9 14 9 9 15 12 12 19 13 13 20 12 12 21 13 13 22 3 3 3 41 41 42 14 14 23 15 15 24 16 16 23 17 17 24 19 19 21 20 20 22 1 2 3 4 4 4 5 5 5 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 9 11 18 6 7 7 8 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 5 31 32 31 32 32 3 12 13 12 13 13 6 33 34 33 34 34 7 35 36 35 36 36 14 16 16 15 17 17 19 37 37 20 38 38 21 39 39 22 40 40 41 42 43 42 43 43 23 44 44 24 45 45 23 46 46 24 47 47 21 48 48 22 49 49 115.7916 112.2236 115.5542 111.0291 110.8755 109.81 107.5999 110.2149 114.1957 108.5953 110.2414 105.8923 108.5489 108.4173 112.9633 109.837 109.7654 107.2722 108.4997 113.0006 108.3537 109.7852 109.6772 107.4808 103.169 107.4204 109.853 112.586 113.2347 110.1864 107.5719 112.5992 105.6912 105.3846 112.9334 112.6876 110.5118 108.9722 102.4304 111.7549 112.2933 110.4591 110.6224 102.4398 108.9629 112.2448 111.6889 110.4722 118.7718 121.0481 120.1721 118.7604 121.079 120.1529 119.8145 119.6463 120.5392 119.8223 119.6526 120.5251 119.7951 119.6716 120.5321 119.8073 119.6133 120.5788 109.5034 110.3363 102.706 111.0302 111.3977 111.5631 120.0714 119.9156 120.013 120.0748 119.9186 120.0064 120.104 119.832 120.064 120.1072 119.8336 120.0592 120.0428 119.9353 120.0219 120.0354 119.9375 120.027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 11 11 11 10 10 10 18 18 18 9 9 9 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 1 1 3 3 13 13 1 1 3 3 12 12 9 9 16 16 9 9 14 14 9 9 17 17 9 9 15 15 12 12 37 37 13 13 38 38 12 12 39 39 13 13 40 40 14 14 44 44 15 15 45 45 16 16 46 46 17 17 47 47 1 1 1 1 1 1 2 2 2 2 2 2 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 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 8 8 8 9 9 9 10 10 10 11 11 11 9 9 9 18 18 18 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 5 31 32 3 12 13 6 33 34 7 35 36 1 12 13 41 42 43 8 25 26 8 25 26 10 27 28 10 27 28 11 29 30 11 29 30 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 2 35 36 2 35 36 2 35 36 14 16 14 16 14 16 15 17 15 17 15 17 19 37 19 37 21 39 21 39 20 38 20 38 22 40 22 40 23 44 23 44 24 45 24 45 23 46 23 46 24 47 24 47 21 48 21 48 22 49 22 49 19 48 19 48 20 49 20 49 153.9848 -86.8835 32.9716 -60.0535 55.6201 179.0482 58.632 -64.5346 178.4477 -58.5981 -178.4145 64.5521 -61.1618 178.493 55.0714 -73.6083 48.8905 167.9267 83.9352 -157.8157 -38.7796 -153.7066 -35.4575 83.5786 -177.8328 -58.5582 60.1904 59.1928 178.4675 -62.7839 177.8673 -60.1412 58.8481 -59.0678 62.9237 -178.087 173.3471 57.8583 -67.9665 54.0588 -61.4299 172.7452 -61.5353 -177.024 57.1511 -58.0764 63.4593 -171.7657 -176.4564 -54.9207 69.8543 65.8312 -172.6331 -47.8581 57.9366 171.6766 -63.6193 -65.9977 47.7423 172.4463 176.1192 -70.1408 54.5633 48.4617 -132.5632 165.4429 -15.582 -70.9794 107.9958 167.3896 -13.6212 50.0436 -130.9672 -69.2383 109.7509 179.0731 -1.0091 0.0887 -179.9935 -179.0796 1.3027 -0.1187 -179.7364 179.1256 -0.8487 0.1268 -179.8475 -179.1125 1.1418 -0.1373 -179.883 -0.0433 -179.9748 -179.9604 0.1081 -0.0691 -179.8865 179.905 0.0875 0.1036 -179.9028 179.718 -0.2884 0.0903 -179.9895 179.8335 -0.2463 0.0284 -179.9563 179.9598 -0.0248 0.0224 -179.8837 179.8397 -0.0665 -0.0586 179.926 179.9478 -0.0676 -0.033 179.8731 -179.953 -0.047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 294 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 49 49 49 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= 18915 NPrTT= 95845 LenC2= 16089 LenP2D= 49664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 8.69D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00302 0.00311 0.00533 0.00589 0.00662 0.00758 0.00948 0.01201 0.01310 0.01410 0.01449 0.01868 0.01957 0.02032 0.02075 0.02095 0.02098 0.02102 0.02103 0.02104 0.02105 0.02108 0.02111 0.02112 0.02113 0.02118 0.02119 0.02129 0.02148 0.03095 0.04206 0.04444 0.04920 0.05078 0.05461 0.05478 0.05518 0.05687 0.05911 0.06218 0.06288 0.07088 0.08399 0.08557 0.08686 0.08882 0.08988 0.09167 0.09895 0.10061 0.10642 0.10825 0.11027 0.11622 0.11787 0.12673 0.13264 0.13487 0.15257 0.15690 0.15912 0.15994 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16003 0.16013 0.16029 0.16064 0.16229 0.18762 0.19777 0.20698 0.21603 0.21840 0.21995 0.22001 0.22002 0.22061 0.23195 0.23516 0.23577 0.24913 0.25196 0.25489 0.26513 0.27575 0.28854 0.28994 0.29265 0.30590 0.30802 0.31962 0.32184 0.32325 0.32479 0.32508 0.32556 0.32590 0.32894 0.33196 0.33201 0.33285 0.33289 0.33337 0.33516 0.34271 0.34311 0.34358 0.34541 0.34604 0.34728 0.34739 0.34975 0.34984 0.34998 0.35002 0.35005 0.35060 0.37498 0.38184 0.38306 0.39259 0.40282 0.41604 0.41674 0.41699 0.41809 0.43483 0.45459 0.45569 0.45690 0.45851 0.45870 0.45901 0.46083 0.47643 RFO step: Lambda=-3.70778917D-08. 1 2 0.00115038 0.00000086 0.00000070 0.00000008 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 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 2.79403 2.77992 2.78211 2.78302 2.78122 2.78138 2.80049 2.81054 2.80945 2.90195 2.09000 2.11478 2.90527 2.08852 2.11711 2.90480 2.11590 2.09091 2.08985 2.09071 2.90362 2.90312 2.10021 2.08361 2.08373 2.10040 2.67869 2.67159 2.67916 2.67209 2.66586 2.07115 2.66604 2.07097 2.67288 2.06570 2.67276 2.06564 2.09007 2.08956 2.08088 2.67533 2.07084 2.67528 2.07086 2.67033 2.07123 2.67053 2.07123 2.07107 2.07105 2.00383 1.90979 1.99758 1.97508 1.95972 1.91888 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0.00010 0.00011 0.00017 -0.00005 -0.00010 -0.00003 -0.00013 -0.00018 -0.00011 0.00009 0.00004 0.00011 0.00157 0.00184 0.00148 0.00175 0.00141 0.00168 -0.00083 -0.00077 -0.00079 -0.00074 -0.00072 -0.00066 0.00026 0.00029 -0.00001 0.00002 -0.00025 -0.00035 0.00003 -0.00007 -0.00001 0.00001 -0.00007 -0.00004 0.00000 0.00001 0.00006 0.00007 -0.00002 0.00002 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 -0.00002 -0.00005 0.00008 0.00005 0.00000 -0.00005 -0.00001 -0.00006 0.00002 0.00004 -0.00002 0.00001 0.00005 -0.00001 0.00008 0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00006 0.00000 -0.00001 0.00005 2.79409 2.78008 2.78221 2.78312 2.78129 2.78160 2.80040 2.81041 2.80933 2.90194 2.09001 2.11481 2.90526 2.08855 2.11712 2.90479 2.11593 2.09094 2.08984 2.09070 2.90350 2.90308 2.10020 2.08361 2.08373 2.10038 2.67869 2.67158 2.67917 2.67206 2.66587 2.07114 2.66602 2.07096 2.67286 2.06570 2.67277 2.06562 2.09003 2.08950 2.08087 2.67532 2.07084 2.67528 2.07085 2.67032 2.07122 2.67050 2.07122 2.07106 2.07104 2.00391 1.90972 1.99750 1.97525 1.95983 1.91890 1.95074 1.88835 1.96195 1.88329 1.90721 1.86875 1.92065 1.91293 1.93884 1.90103 1.90616 1.88350 1.91961 1.94748 1.90119 1.90057 1.90883 1.88559 1.84677 1.92481 1.90522 1.92348 1.96044 1.90262 1.92030 1.93923 1.85373 1.85110 1.93865 1.96209 1.94266 1.91459 1.84163 1.90895 1.93992 1.91515 1.94026 1.84181 1.91433 1.94059 1.91106 1.91476 2.06487 2.13292 2.08533 2.06425 2.13434 2.08449 2.10097 2.08257 2.09964 2.10134 2.08227 2.09958 2.09639 2.07529 2.11150 2.09689 2.07597 2.11032 1.93993 1.93561 1.83593 1.90830 1.91912 1.92415 2.09608 2.09168 2.09543 2.09624 2.09149 2.09544 2.10027 2.08888 2.09404 2.10036 2.08901 2.09382 2.08732 2.09733 2.09853 2.08705 2.09749 2.09865 2.83519 -1.36809 0.72181 -1.08981 0.95485 3.09370 1.01044 -1.10469 3.11667 -1.01362 -3.11944 1.10240 -1.07582 3.10855 0.97174 -1.22413 0.90268 2.98274 1.29779 -2.91426 -0.85440 -2.80018 -0.72904 1.33082 -3.07602 -0.98583 1.09399 1.00005 3.09024 -1.11313 3.06345 -1.10861 0.97161 -1.00395 1.10717 -3.09579 3.05336 0.97257 -1.15259 0.97923 -1.10156 3.05646 -1.04695 -3.12774 1.03028 -1.01311 1.10531 -3.06053 -3.11051 -0.99209 1.12526 1.11953 -3.04523 -0.92789 1.02038 3.06693 -1.09755 -1.11869 0.92786 3.04656 3.10758 -1.12907 0.98964 1.01383 -2.11488 3.10029 -0.02842 -1.06104 2.09343 3.12264 -0.00349 1.03490 -2.09123 -1.03623 2.12082 -3.12866 0.01423 0.00041 -3.13989 3.13042 -0.01312 0.00186 3.14151 -3.12445 0.02001 0.00214 -3.13658 3.12671 -0.01635 0.00074 3.14087 -0.00199 -3.14096 3.13829 -0.00068 -0.00316 -3.14017 3.13554 -0.00148 -0.00255 3.13900 3.14103 -0.00061 -0.00262 3.13890 3.14047 -0.00120 0.00131 -3.13846 3.14026 0.00050 0.00127 -3.13730 3.13828 -0.00030 0.00096 3.14072 -3.14059 -0.00082 0.00160 3.14018 -3.13991 -0.00133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000008 0.007037 0.001150 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.012771e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 24 8 9 10 11 9 18 5 6 7 8 25 26 10 27 28 11 29 30 31 32 12 13 33 34 35 36 14 16 15 17 19 37 20 38 21 39 22 40 41 42 43 23 44 24 45 23 46 24 47 48 49 1.4785 1.4711 1.4722 1.4727 1.4718 1.4718 1.482 1.4873 1.4867 1.5356 1.106 1.1191 1.5374 1.1052 1.1203 1.5372 1.1197 1.1065 1.1059 1.1064 1.5365 1.5363 1.1114 1.1026 1.1027 1.1115 1.4175 1.4137 1.4178 1.414 1.4107 1.096 1.4108 1.0959 1.4144 1.0931 1.4144 1.0931 1.106 1.1057 1.1012 1.4157 1.0958 1.4157 1.0959 1.4131 1.096 1.4132 1.096 1.096 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 10 9 5 5 6 4 4 4 8 8 25 4 4 4 10 10 27 4 4 4 11 11 29 1 1 1 5 5 31 1 1 1 3 3 12 2 2 2 6 6 33 2 2 2 7 7 35 9 9 14 9 9 15 12 12 19 13 13 20 12 12 21 13 13 22 3 3 3 41 41 42 14 14 23 15 15 24 16 16 23 17 17 24 19 19 21 20 20 22 1 2 3 4 4 4 5 5 5 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 9 11 18 6 7 7 8 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 5 31 32 31 32 32 3 12 13 12 13 13 6 33 34 33 34 34 7 35 36 35 36 36 14 16 16 15 17 17 19 37 37 20 38 38 21 39 39 22 40 40 41 42 43 42 43 43 23 44 44 24 45 45 23 46 46 24 47 47 21 48 48 22 49 49 114.8111 109.4229 114.4529 113.1637 112.2837 109.9437 111.7642 108.1951 112.4057 107.9036 109.2815 107.0765 110.0415 109.5978 111.0828 108.9264 109.2178 107.9216 109.9792 111.5802 108.9246 108.8983 109.371 108.0436 105.8179 110.2856 109.1613 110.1998 112.3256 109.0108 110.027 111.1096 106.2073 106.065 111.0801 112.4128 111.3056 109.7007 105.5197 109.3705 111.1519 109.728 111.1691 105.5293 109.6856 111.1894 109.4917 109.7057 118.3054 122.2106 119.4801 118.2766 122.286 119.4316 120.3779 119.3196 120.3025 120.3986 119.3059 120.2953 120.1143 118.9065 120.9791 120.1431 118.9469 120.91 111.1595 110.9072 105.1908 109.3266 109.9551 110.2444 120.0961 119.8445 120.0592 120.1057 119.8331 120.0607 120.3368 119.6836 119.9796 120.3422 119.6909 119.9669 119.5946 120.1682 120.2372 119.5785 120.1775 120.2438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 11 11 11 10 10 10 18 18 18 9 9 9 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 1 1 3 3 13 13 1 1 3 3 12 12 9 9 16 16 9 9 14 14 9 9 17 17 9 9 15 15 12 12 37 37 13 13 38 38 12 12 39 39 13 13 40 40 14 14 44 44 15 15 45 45 16 16 46 46 17 17 47 1 1 1 1 1 1 2 2 2 2 2 2 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 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 8 8 8 9 9 9 10 10 10 11 11 11 9 9 9 18 18 18 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 5 31 32 3 12 13 6 33 34 7 35 36 1 12 13 41 42 43 8 25 26 8 25 26 10 27 28 10 27 28 11 29 30 11 29 30 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 2 35 36 2 35 36 2 35 36 14 16 14 16 14 16 15 17 15 17 15 17 19 37 19 37 21 39 21 39 20 38 20 38 22 40 22 40 23 44 23 44 24 45 24 45 23 46 23 46 24 47 24 47 21 48 21 48 22 49 22 49 19 48 19 48 20 49 20 162.3793 -78.4552 41.2867 -62.4229 54.7352 177.2714 57.8956 -63.2881 178.5774 -58.0807 -178.738 63.156 -61.6291 178.1139 55.6863 -69.9807 51.873 171.0525 74.3811 -166.9555 -48.9305 -160.4294 -41.7661 76.259 -176.255 -56.4946 62.6708 57.3034 177.0637 -63.7709 175.5364 -63.5058 55.6858 -57.5274 63.4305 -177.3779 174.927 55.7048 -66.0518 56.0906 -63.1316 175.1118 -60.01 -179.2322 59.0112 -58.047 63.3296 -175.3592 -178.2143 -56.8377 64.4735 64.1385 -174.4849 -53.1738 58.4668 175.728 -62.8834 -64.0888 53.1724 174.561 178.0457 -64.6931 56.6955 57.9986 -121.2788 177.5491 -1.7283 -60.8739 119.8486 178.9618 -0.1561 59.3411 -119.7768 -59.3305 121.5516 -179.2741 0.7988 0.0236 -179.9035 179.374 -0.7314 0.1048 179.9993 -179.0173 1.1457 0.1265 -179.7105 179.1472 -0.9375 0.0392 179.9544 -0.1133 -179.9645 179.8131 -0.0382 -0.1817 -179.9181 179.6537 -0.0827 -0.1444 179.8544 179.9633 -0.0379 -0.1503 179.8481 179.9361 -0.0654 0.0739 -179.8231 179.9249 0.0279 0.0702 -179.7539 179.806 -0.0181 0.0546 179.9515 -179.9443 -0.0473 0.0954 179.9193 -179.9031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:18,23,24,19,21,20,22,14,16,15,17,6,7,5,10,11,8,12,13,9,4,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(15,16)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3/rA:49OOONCCCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s3;s2s6;s2s7;s9;s9;s12;s13;s12;s13;s3;s14;s15;s16;s17;s19s21;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.492720 0.000000 2.316631 7.470341 0.000000 3.667435 2.857484 4.981408 0.000000 2.344941 4.260443 3.916857 1.496979 0.000000 4.407407 2.448749 5.060195 1.500644 2.470852 0.000000 4.747841 2.450604 6.308364 1.500451 2.468415 2.455497 0.000000 1.456395 5.217315 2.839417 2.447399 1.535752 3.149725 3.744106 0.000000 1.434484 7.595736 1.436841 4.852444 3.644535 5.345452 6.070686 2.448841 0.000000 5.792050 1.442602 6.438339 2.465927 3.811529 1.536763 2.872080 4.430402 6.710969 0.000000 6.049459 1.442200 7.436372 2.465543 3.810091 2.870026 1.537414 4.861181 7.288600 2.394752 0.000000 2.458196 7.991492 2.352153 5.334312 4.412172 5.848894 6.631526 2.940095 1.519708 7.011076 7.661494 0.000000 2.354698 8.803106 2.464497 6.007332 4.635525 6.606461 7.050678 3.720184 1.519229 8.033714 8.394692 2.529544 0.000000 2.940434 8.220775 3.655417 5.549794 4.719940 6.341641 6.689659 3.350726 2.515512 7.380674 7.675816 1.402385 3.175667 0.000000 3.660614 9.996998 2.959280 7.256805 5.918191 7.704755 8.367282 4.924935 2.515106 9.131712 9.684474 3.159935 1.402574 3.939370 0.000000 3.624921 8.493238 2.652502 6.066233 5.334327 6.298281 7.476623 3.821651 2.542172 7.346340 8.355689 1.399652 3.526510 2.428736 3.712353 0.000000 2.653602 8.926368 3.621708 6.111876 4.666447 6.934311 6.902850 4.098886 2.542079 8.363698 8.339046 3.540568 1.399587 3.751206 2.428611 4.739897 0.000000 2.839536 7.485388 1.444055 5.153666 4.000574 5.093235 6.320724 3.435866 2.437183 6.566546 7.535697 3.704967 2.932456 4.909446 3.366259 4.082900 3.798081 0.000000 4.280301 8.917297 4.759196 6.438375 5.834735 7.185350 7.577438 4.442839 3.803846 8.034278 8.379772 2.421683 4.448294 1.396553 4.982300 2.800205 5.052563 6.113308 0.000000 4.764986 11.156556 4.295893 8.391796 6.984142 8.913054 9.388926 6.130059 3.803466 10.371160 10.773703 4.437144 2.421912 4.991649 1.396517 5.014819 2.800105 4.455576 5.965537 0.000000 4.776463 9.168783 4.043186 6.888016 6.341719 7.147652 8.279461 4.807838 3.822634 8.002996 9.005574 2.420719 4.705968 2.799378 4.806608 1.398446 5.824102 5.474620 2.423413 5.986304 0.000000 4.046130 10.211968 4.776560 7.427762 5.964431 8.259152 8.115496 5.491459 3.822518 9.704867 9.586696 4.716469 2.420848 4.846099 2.799282 5.816257 1.398487 4.790385 6.025421 2.423309 6.829767 0.000000 5.040797 9.368581 4.914099 7.055621 6.558995 7.554750 8.326100 5.068300 4.314564 8.327386 9.017723 2.795158 5.081476 2.422469 5.349675 2.423100 5.954484 6.349402 1.399668 6.407039 1.398044 6.920186 0.000000 4.919064 11.254302 5.048681 8.467037 7.004544 9.158715 9.278559 6.366885 4.314396 10.629020 10.730699 5.081612 2.795468 5.376254 2.422505 5.930981 2.423134 5.066139 6.429090 1.399698 6.900093 1.397999 7.119649 0.000000 2.511352 4.777053 4.524786 2.151940 1.112906 3.408555 2.551269 2.164976 3.941621 4.597448 4.019386 4.725556 4.660597 4.778359 6.029500 5.840462 4.368990 4.595844 5.923985 6.948344 6.808658 5.573554 6.845568 6.756065 0.000000 2.599574 4.563890 3.758598 2.199008 1.110152 2.641666 2.976032 2.184191 3.760422 4.119660 4.336015 4.811688 4.603616 5.348676 5.793599 5.667280 4.648769 3.445481 6.556832 6.803164 6.819641 5.862510 7.207619 6.833374 1.774156 0.000000 4.079741 3.404232 4.307601 2.130601 2.689469 1.110919 3.413019 2.812267 4.762159 2.180472 3.861250 5.155363 6.126350 5.800777 7.107818 5.421831 6.664970 4.491022 6.594068 8.386554 6.264456 8.017053 6.803468 8.787693 3.764700 2.840089 0.000000 4.715282 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9.225327 9.224845 8.743492 9.363599 11.802409 9.812319 10.447482 9.880426 11.675392 4.677753 5.019072 4.889359 4.094785 2.481137 2.555692 5.913600 6.266452 3.665965 4.112749 0.000000 6.251688 2.122988 7.803110 2.748188 4.098538 3.277500 2.176786 4.980666 7.442964 2.677845 1.111484 7.505248 8.634361 7.509727 9.918482 7.934916 8.676646 8.203591 7.941364 11.076586 8.346975 9.982208 8.352499 11.109645 4.223546 4.806252 4.070702 3.993035 3.096111 2.482348 4.729490 5.335345 2.470536 3.665792 1.810461 0.000000 2.847341 8.446290 4.121492 5.629238 4.611620 6.578662 6.603004 3.549246 2.712064 7.704868 7.721870 2.175332 2.928697 1.096007 3.713267 3.435417 3.296734 5.158298 2.179820 4.611633 3.916994 4.281691 3.444146 4.855965 4.342045 5.244739 6.197986 7.160927 7.193151 6.229564 3.143748 4.236882 7.437040 8.528124 8.555192 7.453042 0.000000 4.121515 10.358798 2.869471 7.646757 6.448035 7.963832 8.894475 5.166993 2.711301 9.310206 10.105548 2.900753 2.175328 3.692619 1.095912 3.244673 3.435239 3.597887 4.575969 2.179746 4.221599 3.916820 4.803222 3.444130 6.688473 6.482994 7.235639 8.197332 9.160716 8.910571 5.441430 5.078034 9.284301 9.766747 11.038028 10.101050 4.031465 0.000000 3.856218 8.307416 2.292717 6.028146 5.358013 5.970433 7.488047 3.877977 2.782434 7.022808 8.332953 2.165090 3.896203 3.430478 3.986234 1.093119 5.229381 3.662494 3.919701 5.354055 2.187965 6.335252 3.448495 6.393060 5.985070 5.644381 5.001392 6.448859 7.952668 7.768716 3.923642 3.288441 6.816669 7.336287 9.394414 8.192485 4.329230 3.274920 0.000000 2.298957 8.277519 3.842557 5.453855 3.992470 6.340392 6.135675 3.673771 2.784821 7.778097 7.612938 3.917694 2.165743 4.028084 3.430739 5.243250 1.093089 3.835389 5.399155 3.919514 6.358563 2.187152 6.429235 3.448106 3.628695 3.912808 6.215714 6.402110 6.199081 5.834085 4.193883 4.371967 7.983053 8.521420 8.264141 7.815692 3.327703 4.329690 5.564924 0.000000 3.477929 8.848946 2.136542 6.403967 5.156694 6.453669 7.496197 4.427638 2.839821 7.942842 8.799800 4.174525 2.695940 5.294624 2.989710 4.677548 3.304483 1.106015 6.555373 3.773020 6.069530 4.028965 6.888191 4.233991 5.609120 4.650443 5.900643 6.261571 7.395466 7.740773 5.287919 4.161432 8.295570 8.253993 9.628738 9.139560 5.368970 3.225586 4.228433 3.723628 0.000000 2.562751 7.105281 2.133203 4.740345 3.551465 4.773477 5.772919 3.148392 2.698512 6.290086 7.068892 4.114671 3.198807 5.169932 4.105432 4.729247 3.543558 1.105749 6.468255 5.072719 6.124165 4.632550 6.877753 5.299919 4.132202 2.913986 4.368467 4.514926 5.622543 6.105216 4.185040 2.910271 6.738427 6.644458 7.872749 7.488288 5.173569 4.397731 4.357111 3.417076 1.804285 0.000000 3.841869 7.914023 2.056265 5.834971 4.900107 5.489479 7.034110 4.191848 3.369279 6.869320 8.141294 4.456463 3.962791 5.776164 4.351034 4.552178 4.746270 1.101152 6.900493 5.375679 5.916208 5.703071 6.964128 5.980139 5.663429 4.370455 4.800708 5.254206 6.937422 7.518320 5.092411 3.517933 7.265654 6.987876 9.029295 8.508093 6.077950 4.235494 3.808859 4.923769 1.807512 1.810485 0.000000 5.039929 9.482620 5.842482 6.998149 6.388509 7.861632 7.991848 5.234837 4.711235 8.660220 8.772497 3.444998 5.127655 2.174772 5.477752 3.922502 5.719309 7.148201 1.095842 6.331896 3.439331 6.540183 2.181590 6.821445 6.196862 7.231120 7.381463 8.677883 8.809113 7.609348 4.415715 5.727951 8.087526 9.465335 9.640672 8.209033 2.509069 5.408452 5.015511 5.834565 7.443690 7.324343 7.893783 0.000000 5.844574 12.376892 5.049836 9.570185 8.214915 10.036150 10.646655 7.158178 4.710799 11.464027 11.993388 5.113173 3.445412 5.480163 2.174739 5.676920 3.922338 5.270710 6.320230 1.095851 6.490341 3.439280 6.785512 2.181587 8.233030 8.120681 9.433995 10.147756 10.794316 10.519998 7.485258 7.257909 11.515063 11.969974 12.828308 12.054555 5.437283 2.508809 5.781290 5.015332 4.451242 5.926878 5.970497 6.869967 0.000000 5.680583 9.367310 4.734756 7.332569 6.957088 7.367057 8.748782 5.471504 4.757704 8.065350 9.325296 3.441157 5.742176 3.917048 5.669477 2.176548 7.023214 6.159666 3.439409 6.895381 1.096048 8.045667 2.178521 7.996130 7.453453 7.536239 6.414216 8.107451 9.451193 8.926224 5.009508 5.071933 7.526082 8.411471 10.403938 8.895747 5.013027 4.869541 2.519904 7.355635 6.671392 6.778348 6.315416 4.347262 7.146902 0.000000 4.739912 10.697421 5.668896 7.929067 6.468618 8.807367 8.476382 6.170119 4.758616 10.262747 9.982691 5.757084 3.441656 5.713325 3.916975 7.022516 2.176570 5.444568 6.941884 3.439233 8.054299 1.096048 8.024929 2.178480 6.013586 6.263205 8.682366 8.765553 8.425211 8.076487 6.635877 6.788544 10.498256 10.983050 10.534175 10.214985 4.935494 5.012851 7.336623 2.518812 4.833175 5.246752 6.487831 7.210042 4.347179 9.036305 0.000000 6.130242 9.911893 6.076193 7.754116 7.382272 8.210170 8.970960 6.013653 5.469218 8.828349 9.526514 3.933430 6.211169 3.442406 6.265340 3.446395 7.214841 7.540356 2.182861 7.301636 2.181215 8.130119 1.095964 8.174302 7.541904 8.189273 7.478963 9.091336 9.825904 8.858926 5.213592 6.064238 8.133532 9.417935 10.517468 8.904796 4.350822 5.747332 4.356958 7.462282 7.959153 7.959149 7.991846 2.515392 7.617209 2.512671 8.987671 0.000000 6.080467 12.526032 6.128125 9.690111 8.228448 10.389236 10.479481 7.551382 5.469713 11.870395 11.946942 6.212985 3.934266 6.293697 3.442600 7.193089 3.446497 6.018580 7.325031 2.182922 8.110436 2.181368 8.174380 1.095950 7.972782 8.039346 10.033059 10.388970 10.494932 10.181651 7.958801 7.933700 12.032049 12.493171 12.619248 12.107693 5.802683 4.350820 7.423321 4.356386 5.134981 6.269596 6.916403 7.657394 2.515538 8.955464 2.512669 9.056286 0.000000 0.3513614 0.1219794 0.1049059 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= 275 275 276 276 276 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 18915 NPrTT= 95845 LenC2= 16016 LenP2D= 49309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 8.38D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 275 275 275 275 275 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1055.75501482028 -1055.87109497333 -0.116080153054 -1056.07556944170 -0.204474468371 -1056.08275065631 -0.007181214608 -1056.09362315940 -0.010872503085 -1056.09482224535 -0.001199085957 -1056.09487344713 -0.000051201780 -1056.09487890826 -0.000005461123 -1056.09497645749 -0.000097549238 -1056.09497699598 -0.000000538481 -1056.09497698145 0.000000014529 -1056.09497712118 -0.000000139729 -1056.09497712553 -0.000000004358 -1056.09497712618 -0.000000000647 -1056.09497712622 -0.000000000034 -1056.09497712626 -0.000000000044 -1056.09497713 16 1.051720298281e+03 -6.595079937687e+03 2.420656976876e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.74928129e-01 -2.68181149e-01 -4.13931683e-02 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000346638 -0.013846210 0.009296689 -0.015882155 -0.003544612 -0.010470539 0.007406313 0.018213471 -0.006882033 -0.001282632 -0.017816352 -0.009331766 -0.005635594 0.013398780 0.011365946 0.004312312 0.011205549 0.007873420 0.001101261 0.007234534 0.010128387 0.000423239 -0.007373408 0.003426502 0.000495714 0.000470534 0.000568416 0.000457230 0.002326176 -0.010221618 -0.004491370 -0.009891546 0.001760605 0.000300553 -0.006286184 -0.002808545 -0.004010784 0.005739092 -0.000411796 -0.001820054 -0.006114352 0.003082369 0.001129224 0.006230096 -0.003366491 0.001857238 0.002641979 -0.010420859 -0.008780892 -0.003953965 0.004739308 0.000189936 0.003498626 -0.004552716 -0.001227143 -0.001497904 0.009385103 0.008263546 0.002740562 -0.003984005 0.002092159 0.007397129 -0.003381459 -0.001160803 -0.007229597 0.004177609 0.001701842 0.009257251 0.006377681 0.008589997 -0.007389279 0.001414706 -0.002024947 0.005429718 -0.001055591 -0.001321657 0.000582058 -0.004209696 -0.002749045 -0.001312206 0.000582996 -0.001251267 -0.004796439 -0.000682753 -0.000319498 -0.001084640 -0.004331081 -0.000453367 0.001543447 -0.002109438 -0.007488905 0.001910921 -0.001237430 -0.001905183 0.001345203 -0.000807967 0.004988096 0.003980183 0.001360453 0.005998396 0.004438604 -0.000753630 0.002823180 -0.002237147 0.006622428 0.003072691 0.000029523 0.005796868 -0.000610537 -0.003184259 0.001307088 0.000324259 0.003193931 -0.001424459 -0.000491210 -0.001047422 -0.000133319 -0.000357054 0.000844085 -0.000642724 0.003874549 -0.006885225 -0.004676209 -0.003997811 -0.006260212 -0.001287713 -0.001301789 -0.003674826 -0.007226174 -0.000529836 -0.000191815 0.005054992 0.004638848 0.001015345 -0.001902262 0.001277295 0.004540800 -0.002065331 -0.000600506 -0.004476225 0.002494466 0.000762875 0.004157947 0.002959115 0.003959923 -0.003271716 0.000602457 0.018213471 0.005421477 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1056.10789494404 -1056.10791824056 -0.000023296522 -1056.10791821665 0.000000023904 -1056.10791833485 -0.000000118191 -1056.10791835825 -0.000000023408 -1056.10791836077 -0.000000002522 -1056.10791836085 -0.000000000079 -1056.10791836084 0.000000000018 -1056.10791836 8 1.050774769654e+03 -6.546740788214e+03 2.397061432276e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 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= 42195 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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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|49 H 1S|2S 1.13237 0.85931 0.93754 0.94232 0.94328 1.15069 1.31984 0.17090 0.37467 0.47219 1.13243 0.85935 0.95010 0.90145 1.13960 1.17922 1.08169 0.37316 0.34812 0.28165 1.13239 0.85932 0.94108 0.92857 1.33829 1.12140 0.95071 0.49472 0.35056 0.18029 1.15941 0.83090 0.83063 0.75355 0.89325 1.06498 1.04826 0.06803 0.24564 0.19826 1.17433 0.81413 0.73321 0.63337 0.80416 0.87904 0.95033 0.02754 0.12927 0.22463 1.17432 0.81420 0.73372 0.61072 0.90792 0.90801 0.82168 0.09586 0.15312 0.11252 1.17433 0.81420 0.73438 0.60590 0.83753 0.86437 0.93221 0.05243 0.13159 0.19825 1.17440 0.81408 0.74393 0.63054 0.74107 0.87157 0.97573 0.00514 0.10584 0.20814 1.17459 0.81357 0.75171 0.58484 0.79716 0.89337 0.75449 0.04264 0.08397 0.03405 1.17441 0.81415 0.74414 0.61642 0.79328 0.84532 0.94816 0.07428 0.12281 0.19097 1.17441 0.81414 0.74421 0.61375 0.91490 0.90285 0.76839 0.14135 0.14838 0.09523 1.17437 0.81387 0.75195 0.43502 0.78305 0.89777 0.91303 0.23236 -0.17181 -0.19451 1.17437 0.81389 0.75042 0.44605 0.90023 0.89604 0.79673 -0.17367 -0.15045 0.19901 1.17438 0.81399 0.75166 0.55137 0.75461 0.94299 0.91674 0.22868 0.15395 0.06969 1.17438 0.81399 0.75196 0.55257 0.91202 0.92900 0.77292 0.02783 0.19516 0.23148 1.17438 0.81401 0.75173 0.56523 0.74715 0.90706 0.95983 0.23603 0.03524 0.22621 1.17438 0.81400 0.75161 0.56627 0.95374 0.89404 0.76566 0.18227 0.09046 0.22750 1.17435 0.81427 0.74608 0.68496 0.96878 0.83229 0.83289 0.20667 0.13024 0.13663 1.17441 0.81413 0.75458 0.53029 0.75526 0.91115 0.93904 0.24674 -0.04723 0.15258 1.17441 0.81413 0.75448 0.52932 0.93493 0.89847 0.77201 0.13900 -0.01043 0.22293 1.17441 0.81413 0.75388 0.52887 0.75462 0.93281 0.91682 0.25078 0.13389 -0.04061 1.17441 0.81413 0.75390 0.52720 0.91182 0.91891 0.77344 -0.05957 0.16382 0.24062 1.17443 0.81416 0.75548 0.54056 0.75268 0.92709 0.92056 0.24585 0.08427 0.02708 1.17443 0.81416 0.75547 0.53984 0.92642 0.90484 0.76895 0.07486 0.06438 0.22033 0.51394 0.27058 0.51048 0.30208 0.51516 0.27667 0.50886 0.30088 0.50960 0.30022 0.51391 0.27371 0.51297 0.25564 0.51530 0.26285 0.51196 0.29376 0.51580 0.26999 0.51586 0.27075 0.51196 0.29435 0.51434 0.23336 0.51429 0.23262 0.51193 0.20461 0.51221 0.20740 0.51145 0.25590 0.51113 0.26041 0.51415 0.25989 0.51609 0.25797 0.51604 0.25757 0.51620 0.25914 0.51620 0.25902 0.51596 0.25704 0.51594 0.25671 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 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.303122 -0.246763 -0.297326 -0.092917 -0.370025 -0.332067 -0.345205 -0.270438 0.069590 -0.323928 -0.317618 0.364907 0.347381 -0.358060 -0.361298 -0.416866 -0.419931 -0.527164 -0.230951 -0.229240 -0.219610 -0.218699 -0.242149 -0.243674 0.215475 0.187442 0.208176 0.190262 0.190185 0.212379 0.231390 0.221851 0.194288 0.214206 0.213396 0.193693 0.252302 0.253090 0.283459 0.280393 0.232653 0.228466 0.225955 0.225943 0.226388 0.224659 0.224781 0.226998 0.227343 0.00000 5.41810445e-01 -2.52386892e-01 3.12605737e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3771 -0.6415 0.0795 1.5213 -155.6281 -131.7443 -135.3706 1.2720 -5.9696 -1.4250 -14.7138 9.1701 5.5437 1.2720 -5.9696 -1.4250 197.5931 23.5532 14.8940 12.6117 -35.8764 47.3500 -5.3437 16.2322 20.1803 10.4913 -10815.8641 -2618.7019 -1332.8144 252.5164 -893.7393 270.3354 -268.2666 -388.2603 -203.9976 -1974.3430 -1930.0856 -689.6134 -176.3300 -80.9074 114.4455 0 -1056.1079184 6.947E-9 1.668E-5 -10.939343,6.817711,4.1216321,0.9457226,-4.4382203,-1.0594623 C01 [X(C20H25N1O3)] 0.5418104 -0.2523869 0.0312606 @ -0.000024024 -0.000008345 -0.000015949 -0.000027311 -0.000002919 -0.000016525 0.000024381 0.000048982 0.000025719 -0.000000044 -0.000037767 -0.000035139 -0.000044001 0.000036239 0.000007942 -0.000008927 -0.000031408 0.000055347 0.000026491 0.000055546 -0.000024175 -0.000013662 0.000010352 0.000011952 0.000026937 0.000016692 0.000038190 0.000034547 0.000032994 -0.000000377 0.000008316 -0.000017899 0.000048889 -0.000000346 -0.000016979 -0.000013833 -0.000009435 -0.000007976 0.000001339 -0.000000031 -0.000006159 0.000000217 0.000005341 0.000005958 -0.000010418 -0.000006688 -0.000003503 0.000002530 -0.000000888 0.000004090 0.000001187 -0.000014052 -0.000076560 -0.000050120 -0.000001383 0.000003991 0.000003227 -0.000000311 0.000004224 -0.000002665 -0.000001186 0.000002720 0.000002515 0.000010617 -0.000004990 -0.000005088 -0.000000195 -0.000005625 0.000002856 -0.000007132 -0.000000181 0.000001744 0.000001902 -0.000009894 -0.000003900 0.000018262 -0.000007638 0.000000891 0.000004375 0.000006506 -0.000010155 0.000000923 0.000011767 -0.000008530 -0.000006015 -0.000010772 0.000005800 -0.000002276 -0.000014625 0.000004376 0.000012250 0.000000936 -0.000003652 -0.000003769 -0.000004613 0.000001340 -0.000006927 -0.000005611 -0.000001344 -0.000002667 -0.000005839 -0.000002620 -0.000000659 -0.000005440 -0.000006979 -0.000003736 -0.000003089 -0.000007331 0.000001442 0.000002021 0.000001602 -0.000002036 -0.000002520 0.000000861 0.000000741 0.000002082 0.000002280 0.000003942 0.000004266 -0.000005959 -0.000001940 0.000022446 -0.000000613 0.000011909 0.000018003 0.000002397 -0.000002753 0.000005633 0.000005562 0.000000271 -0.000001906 -0.000000745 -0.000001385 -0.000001586 -0.000001479 -0.000000603 -0.000002462 0.000004915 0.000002397 0.000002700 -0.000003824 -0.000000247 -0.000003847 0.000002049 -0.000000414 0.000002007 -0.000004306 302.2188999999998 AuxInfo=1/0/N:18,23,24,19,21,20,22,14,16,15,17,6,7,5,10,11,8,12,13,9,4,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(15,16)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3/rA:49OOONCCCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s3;s2s6;s2s7;s9;s9;s12;s13;s12;s13;s3;s14;s15;s16;s17;s19s21;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000236614 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H25NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2188999999998 0 1 AuxInfo=1/0/N:18,23,24,19,21,20,22,14,16,15,17,6,7,5,10,11,8,12,13,9,4,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(15,16)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3/rA:49OOONCCCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s3;s2s6;s2s7;s9;s9;s12;s13;s12;s13;s3;s14;s15;s16;s17;s19s21;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24418.inp" -scrdir="/scratch/" chk=000236614-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 000236614 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000246 0.000054 0.111086 0.024706 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.026708e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2042.7967111855 290 676 290 88 88 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 49 49 49 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 0 302.2188999999998 AuxInfo=1/0/N:18,23,24,19,21,20,22,14,16,15,17,6,7,5,10,11,8,12,13,9,4,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(15,16)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3/rA:49OOONCCCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s3;s2s6;s2s7;s9;s9;s12;s13;s12;s13;s3;s14;s15;s16;s17;s19s21;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.609026 0.000000 2.411023 7.720436 0.000000 3.742893 2.910649 5.208608 0.000000 2.404594 4.314199 4.152636 1.481957 0.000000 4.441682 2.485125 5.258455 1.487274 2.478338 0.000000 4.834688 2.483287 6.532689 1.486698 2.465230 2.435297 0.000000 1.478537 5.302966 2.954951 2.498408 1.535644 3.131158 3.802948 0.000000 1.471071 7.736721 1.471760 4.958064 3.748192 5.416070 6.185290 2.485063 0.000000 5.851094 1.472228 6.636608 2.478466 3.822896 1.537404 2.866204 4.452608 6.792779 0.000000 6.149057 1.472710 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5.068605 8.668698 7.218090 9.345674 9.517680 6.481401 4.373831 10.819656 10.965071 5.153426 2.838318 5.307083 2.449126 6.160697 2.452939 5.041229 6.409151 1.415696 7.131765 1.413182 7.245684 0.000000 2.579361 4.822292 4.750247 2.107833 1.105980 3.404733 2.560735 2.150725 4.035224 4.582438 4.002136 4.676278 4.818357 4.753890 6.216405 5.675886 4.564804 4.953089 5.796760 7.182343 6.576302 5.813800 6.633506 7.015619 0.000000 2.639137 4.598446 4.066718 2.170909 1.119095 2.701678 2.898067 2.178423 3.906500 4.163892 4.292549 4.886336 4.782675 5.445569 6.097707 5.669949 4.703491 3.870854 6.602501 7.114667 6.791572 5.965920 7.204929 7.062975 1.789542 0.000000 4.113249 3.427760 4.507892 2.129814 2.707826 1.105195 3.396630 2.781796 4.831130 2.165019 3.855502 5.140867 6.238196 5.894349 7.292030 5.215730 6.742743 4.819647 6.616308 8.589282 6.022537 8.131094 6.677728 8.963670 3.753717 2.957452 0.000000 4.721141 2.773719 5.411512 2.160059 2.785341 1.120326 2.738970 3.635892 5.711612 2.180051 3.306410 6.376196 6.895494 7.083942 8.067576 6.689296 7.094146 5.265303 7.980610 9.230161 7.635751 8.396024 8.235712 9.380471 3.703701 2.542600 1.799611 0.000000 5.122164 2.765796 6.726954 2.165290 2.782900 2.743087 1.119685 4.266827 6.492953 3.302648 2.175189 7.184828 7.403942 7.462386 8.768719 7.888402 7.157850 6.590836 8.380780 9.756967 8.765297 8.342036 8.994577 9.571896 2.909729 2.772296 3.761021 2.570068 0.000000 4.809130 3.431467 6.803016 2.121684 2.674649 3.392579 1.106465 3.967336 6.220308 3.856478 2.171488 6.643734 7.103279 6.591704 8.491952 7.460315 6.820633 6.983634 7.362262 9.469563 8.151602 8.007043 8.110723 9.259569 2.295539 3.254221 4.229681 3.752246 1.801507 0.000000 2.131402 5.425798 3.593601 2.729062 2.180372 3.518181 3.988321 1.105899 2.907111 4.572786 4.935767 2.788548 4.204310 2.986823 5.342824 3.472187 4.666700 4.495871 3.785860 6.587460 4.180872 6.053364 4.319330 6.893182 2.508744 3.100975 3.166135 4.268812 4.691727 4.008074 0.000000 2.117528 5.312779 2.506317 2.841693 2.207488 2.916165 4.278954 1.106357 2.612390 4.235831 5.253840 3.030148 4.061070 3.922349 5.097915 3.373244 4.716958 3.169762 4.872077 6.411554 4.444297 6.115311 5.096134 6.847738 3.093948 2.541205 2.225701 3.374025 4.668704 4.679977 1.801153 0.000000 5.952654 2.122683 6.759924 2.751739 4.109630 2.175366 3.280478 4.485885 6.812151 1.111384 2.679016 6.780395 8.232425 7.162864 9.341900 6.807404 8.638378 7.234412 7.548828 10.646631 7.214976 10.037740 7.576504 10.964141 4.793375 4.690290 2.474068 3.098576 3.992670 4.075726 4.340585 4.307685 0.000000 6.551903 2.062004 7.009101 3.442610 4.656278 2.191504 3.848251 5.183635 7.371817 1.102598 3.331951 7.611172 8.758199 8.247646 9.834478 7.574872 9.159915 7.173907 8.803422 11.119284 8.179592 10.530686 8.774778 11.439103 5.512639 4.827940 2.546586 2.486172 4.087742 4.888953 5.390515 4.767228 1.810576 0.000000 7.004670 2.062590 8.630572 3.441783 4.644558 3.850857 2.191802 5.891887 8.329659 3.332005 1.102663 8.673557 9.384954 8.749706 10.737749 9.225327 9.224846 8.743493 9.363599 11.802409 9.812320 10.447483 9.880427 11.675392 4.677754 5.019072 4.889359 4.094786 2.481137 2.555693 5.913601 6.266453 3.665965 4.112750 0.000000 6.251689 2.122988 7.803111 2.748188 4.098538 3.277501 2.176787 4.980666 7.442964 2.677845 1.111484 7.505248 8.634361 7.509727 9.918482 7.934916 8.676647 8.203591 7.941363 11.076586 8.346976 9.982209 8.352499 11.109645 4.223546 4.806252 4.070703 3.993035 3.096111 2.482348 4.729489 5.335345 2.470536 3.665792 1.810462 0.000000 2.847341 8.446289 4.121493 5.629238 4.611620 6.578661 6.603005 3.549246 2.712064 7.704868 7.721870 2.175332 2.928696 1.096006 3.713267 3.435417 3.296734 5.158299 2.179820 4.611633 3.916994 4.281691 3.444146 4.855965 4.342045 5.244739 6.197987 7.160927 7.193151 6.229564 3.143748 4.236881 7.437040 8.528124 8.555193 7.453042 0.000000 4.121515 10.358798 2.869471 7.646757 6.448036 7.963832 8.894476 5.166993 2.711302 9.310206 10.105549 2.900753 2.175328 3.692619 1.095912 3.244674 3.435239 3.597887 4.575969 2.179746 4.221599 3.916820 4.803222 3.444130 6.688474 6.482995 7.235640 8.197332 9.160716 8.910571 5.441431 5.078034 9.284302 9.766747 11.038029 10.101050 4.031465 0.000000 3.856217 8.307415 2.292717 6.028146 5.358013 5.970432 7.488047 3.877977 2.782434 7.022807 8.332952 2.165090 3.896203 3.430478 3.986233 1.093120 5.229381 3.662494 3.919700 5.354054 2.187965 6.335252 3.448496 6.393060 5.985070 5.644381 5.001392 6.448858 7.952668 7.768716 3.923642 3.288440 6.816670 7.336287 9.394415 8.192485 4.329230 3.274920 0.000000 2.298957 8.277518 3.842557 5.453855 3.992470 6.340392 6.135676 3.673770 2.784821 7.778097 7.612939 3.917693 2.165742 4.028084 3.430738 5.243249 1.093089 3.835389 5.399154 3.919513 6.358563 2.187153 6.429235 3.448105 3.628696 3.912808 6.215714 6.402110 6.199081 5.834086 4.193884 4.371966 7.983053 8.521420 8.264141 7.815692 3.327703 4.329689 5.564924 0.000000 3.477929 8.848946 2.136541 6.403967 5.156694 6.453669 7.496198 4.427638 2.839820 7.942842 8.799801 4.174524 2.695940 5.294624 2.989709 4.677547 3.304483 1.106015 6.555372 3.773020 6.069529 4.028965 6.888191 4.233991 5.609120 4.650443 5.900643 6.261571 7.395466 7.740773 5.287920 4.161432 8.295571 8.253993 9.628738 9.139560 5.368970 3.225586 4.228433 3.723627 0.000000 2.562750 7.105281 2.133204 4.740345 3.551465 4.773477 5.772919 3.148392 2.698512 6.290086 7.068892 4.114671 3.198808 5.169932 4.105432 4.729247 3.543559 1.105749 6.468254 5.072719 6.124166 4.632550 6.877753 5.299919 4.132202 2.913986 4.368467 4.514926 5.622542 6.105216 4.185041 2.910271 6.738427 6.644458 7.872749 7.488288 5.173569 4.397731 4.357111 3.417076 1.804286 0.000000 3.841868 7.914023 2.056264 5.834970 4.900107 5.489478 7.034110 4.191848 3.369278 6.869319 8.141294 4.456462 3.962791 5.776164 4.351034 4.552177 4.746270 1.101151 6.900492 5.375679 5.916208 5.703071 6.964128 5.980139 5.663429 4.370455 4.800707 5.254205 6.937422 7.518320 5.092411 3.517933 7.265654 6.987875 9.029295 8.508093 6.077950 4.235494 3.808858 4.923769 1.807512 1.810485 0.000000 5.039928 9.482619 5.842482 6.998149 6.388510 7.861631 7.991849 5.234837 4.711235 8.660220 8.772497 3.444999 5.127654 2.174772 5.477751 3.922502 5.719309 7.148201 1.095842 6.331895 3.439332 6.540183 2.181590 6.821444 6.196862 7.231120 7.381464 8.677882 8.809113 7.609348 4.415715 5.727950 8.087527 9.465335 9.640672 8.209033 2.509069 5.408452 5.015511 5.834564 7.443689 7.324343 7.893783 0.000000 5.844573 12.376892 5.049835 9.570184 8.214915 10.036149 10.646655 7.158177 4.710799 11.464026 11.993388 5.113172 3.445412 5.480164 2.174739 5.676919 3.922338 5.270710 6.320229 1.095851 6.490341 3.439279 6.785512 2.181587 8.233030 8.120681 9.433995 10.147756 10.794316 10.519998 7.485258 7.257908 11.515063 11.969974 12.828309 12.054555 5.437284 2.508808 5.781289 5.015331 4.451241 5.926878 5.970497 6.869967 0.000000 5.680583 9.367309 4.734756 7.332569 6.957088 7.367057 8.748782 5.471504 4.757705 8.065350 9.325296 3.441157 5.742176 3.917048 5.669477 2.176548 7.023214 6.159666 3.439408 6.895380 1.096048 8.045667 2.178521 7.996130 7.453453 7.536239 6.414216 8.107450 9.451193 8.926224 5.009508 5.071932 7.526083 8.411471 10.403939 8.895747 5.013027 4.869541 2.519905 7.355635 6.671391 6.778348 6.315416 4.347262 7.146902 0.000000 4.739913 10.697421 5.668896 7.929067 6.468619 8.807367 8.476382 6.170119 4.758616 10.262747 9.982692 5.757084 3.441656 5.713325 3.916974 7.022516 2.176570 5.444568 6.941884 3.439233 8.054299 1.096049 8.024930 2.178479 6.013586 6.263205 8.682367 8.765553 8.425210 8.076487 6.635878 6.788544 10.498256 10.983050 10.534176 10.214985 4.935494 5.012851 7.336623 2.518812 4.833175 5.246751 6.487831 7.210042 4.347179 9.036305 0.000000 6.130242 9.911893 6.076194 7.754117 7.382272 8.210169 8.970961 6.013653 5.469219 8.828349 9.526514 3.933430 6.211168 3.442406 6.265340 3.446396 7.214842 7.540356 2.182862 7.301636 2.181216 8.130119 1.095965 8.174302 7.541905 8.189273 7.478963 9.091336 9.825904 8.858926 5.213592 6.064238 8.133533 9.417935 10.517469 8.904796 4.350822 5.747333 4.356959 7.462282 7.959153 7.959149 7.991846 2.515392 7.617209 2.512672 8.987672 0.000000 6.080468 12.526032 6.128125 9.690111 8.228448 10.389236 10.479482 7.551382 5.469713 11.870396 11.946943 6.212985 3.934266 6.293697 3.442600 7.193089 3.446496 6.018581 7.325031 2.182923 8.110436 2.181368 8.174380 1.095950 7.972782 8.039346 10.033060 10.388970 10.494932 10.181652 7.958801 7.933699 12.032050 12.493171 12.619248 12.107694 5.802683 4.350820 7.423321 4.356386 5.134981 6.269597 6.916404 7.657394 2.515539 8.955465 2.512669 9.056286 0.000000 C20H25NO3 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 0 302.2188999999998 AuxInfo=1/0/N:18,23,24,19,21,20,22,14,16,15,17,6,7,5,10,11,8,12,13,9,4,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(15,16)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3/rA:49OOONCCCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s3;s2s6;s2s7;s9;s9;s12;s13;s12;s13;s3;s14;s15;s16;s17;s19s21;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3513614 0.1219794 0.1049059 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= 18915 NPrTT= 95845 LenC2= 16016 LenP2D= 49309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 8.38D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 274 275 276 276 276 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1055.78513291362 -1055.89006330817 -0.104930394550 -1056.08386342015 -0.193800111981 -1056.09317878877 -0.009315368613 -1056.10622430493 -0.013045516163 -1056.10782240628 -0.001598101350 -1056.10788813936 -0.000065733082 -1056.10789557987 -0.000007440510 -1056.10786497592 0.000030603956 -1056.10787033907 -0.000005363153 -1056.10786992080 0.000000418271 -1056.10787047128 -0.000000550480 -1056.10787047787 -0.000000006590 -1056.10787047847 -0.000000000598 -1056.10787047850 -0.000000000039 -1056.10787047851 -0.000000000004 -1056.10787048 16 1.050774933862e+03 -6.546740909017e+03 2.397061393491e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 274912 IEndB= 274912 NGot= 402653184 MDV= 402479303 LenX= 402479303 LenY= 402394762 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652400 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= 730000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 149 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 3.60D+02 7.03D+00. AX will form 149 AO Fock derivatives at one time. 148 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 7.47D+01 1.42D+00. 148 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 3.34D-01 5.12D-02. 147 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 7.39D-05 5.73D-04. 90 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 1.67D-08 1.04D-05. 3 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 9.91D-13 5.99D-08. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 6.16D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-14 Solved reduced A of dimension 688 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.905 11.340 235.986 1.095 16.402 199.004 354.586 7.889 418.856 -2.093 56.822 389.643 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9273.900S 2017-12-16T00:44:24.000+01:00 -18.76953 -18.76868 -18.75594 -13.99508 -10.01025 -9.93714 -9.93690 -9.93573 -9.93224 -9.92147 -9.92119 -9.92096 -9.91397 -9.91314 -9.90684 -9.90622 -9.90588 -9.90575 -9.90534 -9.90475 -9.90421 -9.90347 -9.90174 -9.90068 -0.96673 -0.92948 -0.90825 -0.83999 -0.78004 -0.77269 -0.71400 -0.69711 -0.68167 -0.67461 -0.67193 -0.67170 -0.63440 -0.61491 -0.58531 -0.57835 -0.55213 -0.54170 -0.53991 -0.53436 -0.50549 -0.50153 -0.47100 -0.46716 -0.45760 -0.43639 -0.43228 -0.42118 -0.41859 -0.41785 -0.41141 -0.40383 -0.39555 -0.39306 -0.38890 -0.38643 -0.38154 -0.37332 -0.37149 -0.36923 -0.35711 -0.35381 -0.34708 -0.33510 -0.32644 -0.32293 -0.32076 -0.31717 -0.31367 -0.30738 -0.30326 -0.29961 -0.29791 -0.28786 -0.25704 -0.25324 -0.23425 -0.22780 -0.22646 -0.22119 -0.22019 -0.21054 -0.20065 -0.17021 -0.04728 -0.04107 -0.03700 -0.03113 0.04392 0.05741 0.06849 0.07636 0.08810 0.09233 0.09690 0.10052 0.10241 0.10565 0.11018 0.12015 0.12492 0.12864 0.13118 0.13270 0.13664 0.13876 0.14143 0.14379 0.14744 0.15046 0.15269 0.15597 0.16207 0.16715 0.17003 0.17506 0.17846 0.18162 0.18407 0.19033 0.19555 0.20342 0.20544 0.20780 0.21046 0.21284 0.21472 0.21924 0.22446 0.23114 0.23387 0.24295 0.24428 0.25138 0.25490 0.25885 0.26979 0.27261 0.27753 0.28071 0.29131 0.29362 0.30633 0.31290 0.31499 0.31748 0.32450 0.33203 0.34154 0.34237 0.34823 0.34930 0.35193 0.35962 0.36139 0.36252 0.36731 0.36900 0.37036 0.37580 0.38017 0.39465 0.40024 0.40376 0.40501 0.40620 0.41067 0.41988 0.42552 0.42859 0.43800 0.44169 0.44502 0.44751 0.45866 0.46424 0.47365 0.47660 0.48862 0.49102 0.49961 0.50703 0.51581 0.53548 0.54760 0.56756 0.57788 0.58899 0.60040 0.61413 0.61804 0.62587 0.63017 0.63431 0.64417 0.66009 0.66753 0.68364 0.69887 0.71864 0.74150 0.74854 0.76011 0.77006 0.78997 0.83433 0.85396 0.86470 0.87589 0.88702 0.90064 0.90434 0.90877 0.91165 0.92081 0.92093 0.92833 0.94095 0.94400 0.96517 0.96773 0.97336 0.98809 0.99463 1.01856 1.03342 1.04348 1.04616 1.05350 1.05723 1.07863 1.08888 1.09553 1.11249 1.11825 1.11883 1.12351 1.13361 1.14138 1.15036 1.16076 1.18314 1.18828 1.19653 1.21083 1.21617 1.23401 1.25723 1.28529 1.30821 1.32583 1.34273 1.35912 1.39417 1.45072 1.48435 1.51162 1.52121 1.54824 1.70936 1.81229 1.87856 22.30517 22.39098 22.46674 22.52752 22.54044 22.55626 22.55907 22.56270 22.56618 22.57593 22.60055 22.64468 22.65191 22.65351 22.66469 22.67465 22.68660 22.70171 22.77844 22.78815 31.53201 41.52541 41.58837 41.60907 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 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.303202 -0.246815 -0.297338 -0.092995 -0.369856 -0.331878 -0.345166 -0.270499 0.069732 -0.323941 -0.317496 0.365057 0.347350 -0.358218 -0.361297 -0.416932 -0.420002 -0.527131 -0.230946 -0.229245 -0.219621 -0.218626 -0.242175 -0.243692 0.215434 0.187394 0.208135 0.190181 0.190193 0.212361 0.231398 0.221879 0.194284 0.214199 0.213369 0.193647 0.252309 0.253095 0.283557 0.280373 0.232628 0.228460 0.225942 0.225940 0.226392 0.224669 0.224732 0.226999 0.227362 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N C C C C C C C C C C C C C C C C C C C C -0.303202 -0.246815 -0.297338 -0.092995 0.032972 0.066438 0.057388 0.182779 0.069732 0.084542 0.089521 0.365057 0.347350 -0.105909 -0.108202 -0.133375 -0.139629 0.159899 -0.005006 -0.002853 0.005048 0.006106 -0.015176 -0.016330 0.00000 -5.58255269e-01 -2.08673807e-01 -5.13291959e-02 2.38904535e+02 1.13398099e+01 2.35985534e+02 1.09520357e+00 1.64021899e+01 1.99003834e+02 -22.8701 -6.9168 -2.5330 -0.0339 0.0005 0.0007 10.6512 19.1863 22.3376 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.0936 19.1270 22.2129 27.2712 33.6589 56.5629 65.6657 88.5724 101.5942 117.2894 134.1904 159.5373 173.7849 198.4521 210.8512 233.5506 242.4586 253.1944 284.0406 311.3386 318.3305 341.0955 367.2830 390.3544 401.1388 402.5940 417.3692 446.9989 467.7408 477.7252 514.9122 538.3091 595.0857 615.1221 616.1803 637.5787 647.4002 697.0512 704.6106 707.0120 760.3505 768.5631 781.7392 806.1439 815.1596 839.6690 859.6463 860.9318 895.0144 897.9598 919.0726 929.0598 943.9860 947.8887 984.5795 985.2488 989.4705 990.7879 993.8028 1000.0655 1000.6492 1002.0108 1020.4949 1027.3787 1029.9909 1037.2254 1051.5249 1064.0689 1078.4749 1080.9149 1086.0718 1093.5323 1112.2671 1120.9417 1137.0137 1146.3236 1157.9100 1171.1199 1171.3905 1181.6812 1184.4384 1188.6923 1195.4846 1207.5675 1248.1585 1250.9731 1266.1364 1286.2785 1292.6343 1312.2775 1314.5696 1319.6961 1332.9245 1347.3689 1365.2008 1371.9779 1382.5691 1383.6200 1395.9829 1424.3897 1433.8194 1435.2187 1442.9604 1447.3249 1450.6571 1455.7844 1458.3808 1473.2614 1479.1111 1480.0320 1481.9737 1493.6945 1592.5784 1593.2731 1610.7980 1612.8560 2855.3782 2860.5665 2875.8646 2955.5818 2959.3515 2972.1220 2989.3596 3026.8842 3030.6064 3040.4021 3060.3489 3064.5794 3079.9833 3083.3695 3111.9814 3122.4509 3123.1278 3131.5279 3132.5260 3144.4563 3145.5410 3159.4365 3160.0063 3176.0898 3176.3183 3.0280 4.3644 4.1619 3.9835 4.7480 4.6703 3.9963 2.3089 3.8724 1.8195 1.8820 2.7789 4.1050 3.5092 3.5979 2.0725 3.3069 4.1067 4.5087 3.2025 3.0837 5.9712 4.2191 2.0405 2.8518 2.8594 4.3113 4.0153 2.8914 4.5059 3.8163 4.6161 2.1882 6.3488 6.2928 4.3118 5.5416 5.3890 1.8518 1.7006 1.9885 2.4812 2.5318 2.0227 1.6166 1.5913 1.2533 1.2491 2.5446 4.0807 2.3627 2.8124 2.1872 2.4250 1.4109 1.4079 6.2934 5.8160 4.5153 1.4110 1.6009 2.1544 3.8887 2.1791 1.9976 3.0153 2.2669 2.2529 2.1765 1.5953 1.6003 3.3484 2.2468 1.2682 2.5128 1.4869 2.0214 1.0572 1.0543 1.3065 1.1393 1.0662 2.1195 1.3037 2.4880 1.6935 1.2645 1.2082 1.2806 1.3238 1.3262 1.3053 1.2556 1.2989 1.4288 1.2776 9.4968 9.4041 1.4718 1.1457 2.1853 2.1725 1.0822 1.0797 1.0966 1.0555 1.0963 1.0857 2.2388 2.1871 1.0812 1.0841 6.3934 6.4095 6.0975 6.0806 1.0709 1.0699 1.0691 1.0663 1.0664 1.0305 1.0560 1.0900 1.0892 1.0891 1.1061 1.1037 1.0963 1.0980 1.1020 1.0847 1.0847 1.0885 1.0886 1.0941 1.0941 1.0988 1.0987 1.0957 1.0958 0.0008 0.0009 0.0012 0.0017 0.0032 0.0088 0.0102 0.0107 0.0235 0.0147 0.0200 0.0417 0.0730 0.0814 0.0942 0.0666 0.1145 0.1551 0.2143 0.1829 0.1841 0.4093 0.3353 0.1832 0.2704 0.2731 0.4425 0.4727 0.3727 0.6059 0.5962 0.7881 0.4566 1.4153 1.4077 1.0327 1.3685 1.5427 0.5417 0.5008 0.6773 0.8635 0.9116 0.7745 0.6329 0.6610 0.5457 0.5455 1.2010 1.9386 1.1759 1.4303 1.1483 1.2838 0.8058 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