Gaussian 09 GINC-KIMIK2159 CBGUSER 000150455 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 282.18949999999984 0 1 AuxInfo=1/0/N:11,20,17,13,21,14,15,18,19,9,7,10,16,12,22,8,6,5,4,1,2,3/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,14.3,15.3,20.1,22.1/rA:49O1OO1NNNCCCCCC3CC3C3CCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5s7;s7;s9;s7;s1s8;s12;s10;s10;s6;s13;s14s16;s15s16;s4;s17;s2s3s21;s7;s9;s9;s10;s11;s11;s11;s4;s5;s5;s13;s13;s14;s15;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24466.inp" -scrdir="/scratch/" chk=000150455.chk nprocshared=12 mem=21GB #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 000150455 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 19 20 20 20 21 21 21 12 22 49 22 8 20 30 8 31 32 16 47 48 8 9 11 23 12 10 24 25 14 15 26 27 28 29 13 17 33 34 18 35 19 36 18 19 37 21 38 39 40 41 42 43 44 22 45 46 1.2346 1.3588 0.9809 1.223 1.4731 1.4591 1.0185 1.4693 1.0187 1.0183 1.4654 1.02 1.0201 1.5744 1.5526 1.5411 1.0981 1.5471 1.5213 1.0991 1.0982 1.5081 1.5081 1.0963 1.0949 1.0938 1.0931 1.529 1.531 1.0933 1.0954 1.3413 1.0871 1.3413 1.086 1.5078 1.5078 1.0975 1.5283 1.0969 1.0971 1.0873 1.0874 1.0939 1.095 1.0935 1.5129 1.0952 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 8 8 20 8 8 31 16 16 47 8 8 8 9 9 11 4 4 4 5 5 7 7 7 7 10 10 24 9 9 9 14 14 15 7 7 7 27 27 28 1 1 8 12 12 12 17 17 33 10 10 18 10 10 19 6 6 6 18 18 19 13 13 13 21 21 38 14 14 16 15 15 16 4 4 4 42 42 43 17 17 17 22 22 45 2 2 3 2 4 4 4 5 5 5 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 49 20 30 30 31 32 32 47 48 48 9 11 23 11 23 23 5 7 12 7 12 12 10 24 25 24 25 25 14 15 26 15 26 26 27 28 29 28 29 29 8 13 13 17 33 34 33 34 34 18 35 35 19 36 36 18 19 37 19 37 37 21 38 39 38 39 39 16 40 40 16 41 41 42 43 44 43 44 44 22 45 46 45 46 46 3 21 21 111.8611 116.6315 109.2961 107.9847 109.4282 110.1309 106.3147 109.4293 109.4761 105.3336 115.0321 114.1816 105.1451 110.093 106.6729 104.765 110.9704 111.6537 109.0695 108.6974 107.9556 108.3898 117.0403 107.8732 109.0055 108.2555 108.7044 105.3391 110.051 110.0597 109.9844 113.0952 105.7782 107.7408 111.2176 111.7794 112.111 107.95 108.0706 105.4299 121.3527 120.4097 118.1858 112.2517 108.9734 107.6538 109.719 110.1145 108.0149 123.409 117.7675 118.8234 123.4049 118.7641 117.8066 110.295 111.3646 107.4854 113.0323 107.228 107.1441 112.4492 109.7505 109.405 108.3782 110.1013 106.5812 123.5084 118.6326 117.858 123.5114 118.6995 117.7875 112.2048 108.763 112.3491 107.1857 109.2941 106.7661 113.1738 109.8926 109.0587 107.6109 108.8206 108.1578 123.0133 111.4208 125.5571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 49 49 20 20 20 30 30 30 8 8 8 30 30 30 31 31 31 32 32 32 47 47 47 48 48 48 9 9 9 11 11 11 23 23 23 8 8 8 11 11 11 23 23 23 8 8 8 9 9 9 23 23 23 4 4 5 5 7 7 7 7 7 24 24 24 25 25 25 9 9 15 15 26 26 9 9 14 14 26 26 1 1 1 8 8 8 12 12 12 33 33 33 34 34 34 10 10 35 35 10 10 36 36 6 6 19 19 37 37 6 6 18 18 37 37 13 13 13 38 38 38 39 39 39 17 17 45 45 46 46 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 22 22 8 8 8 8 8 8 20 20 20 20 20 20 8 8 8 8 8 8 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 3 21 5 7 12 5 7 12 42 43 44 42 43 44 4 7 12 4 7 12 18 19 37 18 19 37 4 5 12 4 5 12 4 5 12 10 24 25 10 24 25 10 24 25 27 28 29 27 28 29 27 28 29 1 13 1 13 1 13 14 15 26 14 15 26 14 15 26 18 35 18 35 18 35 19 36 19 36 19 36 17 33 34 17 33 34 21 38 39 21 38 39 21 38 39 16 40 16 40 16 41 16 41 14 40 14 40 14 40 15 41 15 41 15 41 22 45 46 22 45 46 22 45 46 2 3 2 3 2 3 -0.4194 -179.391 62.0695 -176.495 -56.734 -60.7187 60.7169 -179.5222 -64.3826 177.2115 59.2379 59.0835 -59.3224 -177.296 54.8976 -68.2568 174.3702 -61.6246 175.221 57.8479 -174.7169 58.942 -58.1288 -59.7453 173.9136 56.8428 175.6974 -61.5595 55.5366 -55.5968 67.1464 -175.7575 58.6683 -178.5885 -61.4924 -176.95 60.7651 -53.1287 52.3406 -69.9443 176.1619 -60.7908 176.9243 63.0305 -71.6235 167.6376 49.5002 59.535 -61.2039 -179.3412 173.8873 53.1484 -64.9889 115.6376 -61.7539 -5.0313 177.5772 -122.6028 60.0058 -176.3656 58.3378 -60.2149 -54.2789 -179.5755 61.8719 59.66 -65.6366 175.8107 -121.5228 58.3549 2.0217 -178.1006 119.7141 -60.4082 121.5167 -60.3201 -2.023 176.1402 -118.5611 59.6021 -26.0924 -147.8393 95.2494 151.3247 29.5778 -87.3336 176.5681 55.8502 -60.7618 -62.1116 177.1705 60.5584 56.648 -64.0699 179.3181 -0.6349 178.9919 179.4886 -0.8846 0.6376 -179.8285 -177.5421 1.9919 -126.2677 54.1028 -0.8678 179.5027 116.984 -62.6455 125.6876 -53.8504 0.8665 -178.6715 -117.0344 63.4277 63.1859 -176.4906 -58.0896 -175.3103 -54.9869 63.4141 -59.0912 61.2322 179.6332 -153.5664 27.4936 84.8193 -94.1207 -32.1567 148.9034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 277 294 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= 17391 NPrTT= 87279 LenC2= 15103 LenP2D= 46647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.22D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00104 0.00255 0.00290 0.00321 0.00380 0.00397 0.00503 0.00572 0.00648 0.00730 0.00759 0.00874 0.01067 0.01184 0.01242 0.01575 0.01606 0.01751 0.01816 0.01910 0.02054 0.02232 0.03019 0.03137 0.03465 0.03520 0.03713 0.03811 0.04005 0.04458 0.04517 0.04659 0.04819 0.04907 0.05094 0.05183 0.05230 0.05292 0.05341 0.05403 0.05518 0.06227 0.06355 0.06439 0.06915 0.06968 0.07497 0.07591 0.08279 0.08412 0.09052 0.09574 0.09648 0.12145 0.12434 0.12631 0.12985 0.13211 0.15000 0.15531 0.15819 0.15850 0.15980 0.15993 0.15998 0.16000 0.16000 0.16011 0.16019 0.16024 0.16063 0.16103 0.16159 0.16181 0.16404 0.16948 0.17648 0.18348 0.18720 0.19417 0.20393 0.21762 0.21920 0.21976 0.22308 0.23075 0.24180 0.24709 0.25143 0.25463 0.26039 0.27495 0.28831 0.29295 0.29342 0.29496 0.29575 0.30003 0.30411 0.30902 0.31063 0.31577 0.31597 0.32236 0.32889 0.33760 0.33881 0.33945 0.33961 0.34040 0.34055 0.34106 0.34169 0.34232 0.34269 0.34345 0.34405 0.34418 0.34449 0.34609 0.34719 0.35043 0.35114 0.35144 0.35293 0.36098 0.36709 0.37144 0.37775 0.44277 0.44335 0.44545 0.44746 0.45194 0.49733 0.51241 0.53168 0.57681 0.88175 0.90357 RFO step: Lambda=-5.96371309D-08. 1 2 3 0.00174307 0.00000139 0.00000000 0.00000083 0.00000012 0.00000012 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 2.38228 2.65631 1.88211 2.36345 2.81990 2.78892 1.93854 2.77382 1.92667 1.93540 2.81797 1.94002 1.93984 2.99301 2.93180 2.92404 2.09340 2.96868 2.95950 2.09387 2.09376 2.86720 2.86882 2.10299 2.08852 2.08671 2.09140 2.87454 2.90974 2.09090 2.09885 2.56141 2.07757 2.56340 2.07692 2.87017 2.87185 2.12403 2.91081 2.08863 2.08768 2.07903 2.07898 2.10456 2.08602 2.09041 2.86848 2.09385 2.09205 1.90349 2.04287 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1.12057 -2.00606 -0.85588 2.30067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000010 0.006202 0.001743 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.517209e-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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 19 20 20 20 21 21 21 12 22 49 22 8 20 30 8 31 32 16 47 48 8 9 11 23 12 10 24 25 14 15 26 27 28 29 13 17 33 34 18 35 19 36 18 19 37 21 38 39 40 41 42 43 44 22 45 46 1.2606 1.4057 0.996 1.2507 1.4922 1.4758 1.0258 1.4678 1.0196 1.0242 1.4912 1.0266 1.0265 1.5838 1.5514 1.5473 1.1078 1.571 1.5661 1.108 1.108 1.5173 1.5181 1.1129 1.1052 1.1042 1.1067 1.5211 1.5398 1.1065 1.1107 1.3554 1.0994 1.3565 1.0991 1.5188 1.5197 1.124 1.5403 1.1053 1.1048 1.1002 1.1002 1.1137 1.1039 1.1062 1.5179 1.108 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 22 8 8 20 8 8 31 16 16 47 8 8 8 9 9 11 4 4 4 5 5 7 7 7 7 10 10 24 9 9 9 14 14 15 7 7 7 27 27 28 1 1 8 12 12 12 17 17 33 10 10 18 10 10 19 6 6 6 18 18 19 13 13 13 21 21 38 14 14 16 15 15 16 4 4 4 42 42 43 17 17 17 22 22 45 2 2 3 2 4 4 4 5 5 5 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 49 20 30 30 31 32 32 47 48 48 9 11 23 11 23 23 5 7 12 7 12 12 10 24 25 24 25 25 14 15 26 15 26 26 27 28 29 28 29 29 8 13 13 17 33 34 33 34 34 18 35 35 19 36 36 18 19 37 19 37 37 21 38 39 38 39 39 16 40 40 16 41 41 42 43 44 43 44 44 22 45 46 45 46 46 3 21 21 109.0618 117.0477 111.9102 113.0661 116.3684 114.7872 116.4384 113.4215 113.3182 111.7163 109.8943 111.0099 106.376 110.884 109.8605 108.7047 116.1557 107.4483 105.8606 110.6733 106.9724 109.5124 115.774 107.5367 110.1947 109.4236 107.1198 106.4153 109.7219 112.6466 107.0033 111.6245 107.529 108.0639 110.1319 110.8283 113.078 108.0098 108.3968 106.1924 120.4145 122.0334 117.5105 113.1531 107.0947 108.2582 112.0399 110.4669 105.4472 124.1905 116.1482 119.6535 123.9627 116.8558 119.1763 109.9209 109.7473 110.9949 111.5926 107.1262 107.4134 112.7257 109.5248 109.2501 109.1127 109.7197 106.3038 123.8906 119.8231 116.2795 124.0251 119.7944 116.1805 114.2998 108.9953 110.2001 108.5583 107.4232 107.1108 113.4949 110.6596 111.7405 106.8732 108.0259 105.6256 121.5674 110.8923 127.5348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 49 49 20 20 20 30 30 30 8 8 8 30 30 30 31 31 31 32 32 32 47 47 47 48 48 48 9 9 9 11 11 11 23 23 23 8 8 8 11 11 11 23 23 23 8 8 8 9 9 9 23 23 23 4 4 5 5 7 7 7 7 7 24 24 24 25 25 25 9 9 15 15 26 26 9 9 14 14 26 26 1 1 1 8 8 8 12 12 12 33 33 33 34 34 34 10 10 35 35 10 10 36 36 6 6 19 19 37 37 6 6 18 18 37 37 13 13 13 38 38 38 39 39 39 17 17 45 45 46 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21 22 22 8 8 8 8 8 8 20 20 20 20 20 20 8 8 8 8 8 8 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 3 21 5 7 12 5 7 12 42 43 44 42 43 44 4 7 12 4 7 12 18 19 37 18 19 37 4 5 12 4 5 12 4 5 12 10 24 25 10 24 25 10 24 25 27 28 29 27 28 29 27 28 29 1 13 1 13 1 13 14 15 26 14 15 26 14 15 26 18 35 18 35 18 35 19 36 19 36 19 36 17 33 34 17 33 34 21 38 39 21 38 39 21 38 39 16 40 16 40 16 41 16 41 14 40 14 40 14 40 15 41 15 41 15 41 22 45 46 22 45 46 22 45 46 2 3 2 3 2 0.444 -178.7633 52.3864 176.9027 -66.1433 -80.4188 44.0974 161.0515 -54.3507 -176.0019 66.7263 77.9331 -43.718 -160.9898 36.4529 -86.391 154.3722 -104.469 132.6871 13.4504 -178.2017 58.7065 -59.8703 -49.4591 -172.5508 68.8723 167.501 -64.7304 52.962 -69.4686 58.3 175.9924 48.6252 176.3938 -65.9138 -178.1446 59.1805 -56.4151 58.7509 -63.9239 -179.5196 -61.4322 175.8929 60.2972 -64.8633 175.679 56.5741 57.5951 -61.8625 179.0325 178.4641 59.0064 -60.0985 122.3356 -55.3666 -2.125 -179.8272 -122.109 60.1888 -176.8416 58.1458 -60.4692 -55.1691 179.8183 61.2032 59.8017 -65.2109 176.1741 -119.3309 59.6438 6.2688 -174.7565 124.6287 -56.3966 117.8079 -63.0372 -6.1598 172.9952 -124.1994 54.9556 -4.2535 -128.2057 118.5348 173.4089 49.4567 -63.8027 178.627 56.9475 -59.1138 -60.173 178.1476 62.0862 57.0726 -64.6068 179.3318 0.3525 179.3626 -178.5884 0.4217 -0.5533 179.3715 -179.6899 0.2349 -128.9705 51.9873 -6.9696 173.9882 110.3362 -68.706 129.1737 -50.7536 7.0729 -172.8544 -110.0593 70.0134 68.5172 -171.3399 -53.9357 -169.5702 -49.4274 67.9769 -53.4773 66.6656 -175.9302 -173.5215 7.3302 64.2112 -114.9371 -49.0361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.18949999999984 AuxInfo=1/0/N:11,20,17,13,21,14,15,18,19,9,7,10,16,12,22,8,6,5,4,1,2,3/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,14.3,15.3,20.1,22.1/rA:49O1OO1NNNCCCCCC3CC3C3CCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5s7;s7;s9;s7;s1s8;s12;s10;s10;s6;s13;s14s16;s15s16;s4;s17;s2s3s21;s7;s9;s9;s10;s11;s11;s11;s4;s5;s5;s13;s13;s14;s15;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.310299 0.000000 5.216979 2.270054 0.000000 3.384228 6.231146 4.641731 0.000000 2.666774 7.807951 6.483662 2.424503 0.000000 8.272088 8.712505 9.648150 8.848552 8.461829 0.000000 3.500887 6.520527 5.735132 2.521924 2.474005 6.481110 0.000000 2.430084 6.424808 5.186517 1.473085 1.469344 7.819903 1.574357 0.000000 3.642559 7.096175 6.659670 3.923589 3.058387 5.406408 1.552591 2.637738 0.000000 5.089010 7.592733 7.518116 5.140216 4.486920 4.118420 2.621510 4.025054 1.521268 0.000000 4.866140 7.596195 6.742750 3.038730 3.091621 6.924670 1.541068 2.615563 2.535624 3.037635 0.000000 1.234610 5.584234 4.489364 2.460197 2.440076 7.729728 2.531569 1.547076 3.031805 4.433188 3.937519 0.000000 2.402744 4.078515 3.283246 3.089370 3.865863 7.402807 3.112177 2.639300 3.634017 4.718562 4.531685 1.529007 0.000000 5.663890 8.510802 8.606834 6.389839 5.330334 3.543524 3.919186 5.116073 2.482287 1.508087 4.406095 5.287075 5.635000 0.000000 5.568110 6.616523 6.875292 5.369611 5.348733 3.554448 3.064963 4.499582 2.482391 1.508053 3.556255 4.723530 4.516576 2.516498 0.000000 6.811734 7.705631 8.459064 7.563888 7.129038 1.465359 5.231902 6.476456 4.104308 3.004060 5.883429 6.299585 6.020012 2.511047 2.511122 0.000000 2.811534 3.684051 2.909884 4.201178 4.940446 8.365530 4.612408 3.914164 5.002524 6.083333 6.037732 2.540629 1.531018 6.821962 5.834275 6.989231 0.000000 6.416501 8.551832 8.984156 7.384923 6.486854 2.439969 4.948934 6.134383 3.554114 2.510141 5.544686 6.069950 6.159280 1.341264 2.851073 1.507798 7.193854 0.000000 6.332141 6.670341 7.343108 6.522747 6.501971 2.455726 4.304541 5.630792 3.554167 2.510093 4.896991 5.586207 5.156433 2.850989 1.341299 1.507807 6.265581 2.515139 0.000000 3.491090 6.525034 4.588667 1.459119 2.990921 10.128272 3.871170 2.495186 5.125253 6.457845 4.435599 2.945758 3.606091 7.605614 6.717742 8.790774 4.246796 8.583283 7.807834 0.000000 4.302363 2.374171 2.436496 5.287602 6.319063 8.404233 5.569104 5.144497 5.936520 6.760652 6.932980 3.904384 2.543016 7.495176 6.185408 7.150084 1.528346 7.649683 6.372477 5.412560 0.000000 5.173874 1.358823 1.223042 5.188577 6.741462 8.903313 5.783518 5.420184 6.455633 7.197983 6.936697 4.506309 3.081572 8.151239 6.453195 7.739626 2.538574 8.365431 6.722680 5.320023 1.512859 0.000000 3.847701 5.589857 4.993332 2.696644 3.383735 6.212346 1.098085 2.141898 2.143505 2.846234 2.107896 2.704194 2.696402 4.228748 2.705445 4.995965 4.221777 5.038472 3.850833 4.055311 4.927229 4.981412 0.000000 3.712496 8.045284 7.446874 4.231564 2.715419 6.006105 2.160080 2.864433 1.099077 2.137696 2.829069 3.386646 4.333406 2.654555 3.425049 4.755349 5.609494 3.884103 4.446114 5.304672 6.703822 7.306770 3.043038 0.000000 3.062491 6.550657 6.244131 4.170742 3.351761 5.349015 2.174221 2.823711 1.098238 2.142880 3.481904 2.610907 3.062326 2.704595 2.754729 3.926380 4.256052 3.481188 3.520226 5.202288 5.176615 5.897626 2.479099 1.747198 0.000000 5.787684 8.337312 8.145216 5.336768 4.684157 4.567810 2.885755 4.361796 2.157798 1.096299 2.707311 5.084414 5.481926 2.091727 2.117461 3.716097 6.923432 3.164346 3.181399 6.712166 7.634853 7.940873 3.230622 2.481052 3.055395 0.000000 5.084517 8.570564 7.628015 3.538848 2.902328 7.331961 2.189766 2.974585 2.786242 3.324750 1.094919 4.363231 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3.955445 5.696891 6.044556 7.496476 4.813045 6.781972 7.077676 3.309015 6.287845 6.870076 4.165436 3.058712 3.635601 5.342134 3.643096 4.979534 4.345163 3.739849 1.737305 0.000000 3.159766 4.076865 2.639915 2.525388 4.117223 8.066656 3.371543 2.785584 4.186665 5.296172 4.638884 2.127815 1.106454 6.342245 5.094363 6.693061 2.207656 6.906988 5.782146 3.055288 2.850181 2.879572 2.858358 4.873542 3.785549 5.930223 5.342473 5.281311 4.656396 3.308829 4.771881 4.343071 0.000000 3.125993 4.504841 3.875771 3.397697 4.200287 6.348672 2.811493 2.913596 3.043789 3.910357 4.287548 2.146174 1.110662 4.802607 3.624707 4.954167 2.190987 5.216465 4.157045 4.352658 2.803670 3.539166 2.260546 3.916781 2.426573 4.740012 4.991673 4.689450 4.685199 4.038294 5.019602 4.460918 1.764213 0.000000 5.608138 9.754638 9.277130 6.622858 5.204498 4.471515 4.297967 5.261106 2.842345 2.231813 4.684964 5.457846 6.076587 1.099405 3.507043 3.528871 6.857919 2.126134 3.951194 7.785835 7.773625 8.896674 4.883181 2.588728 3.136029 2.530242 4.479017 4.502338 5.791548 6.794874 5.775286 5.485674 6.880258 5.458587 0.000000 5.831774 7.081967 6.919395 4.905029 5.410521 4.459549 2.926062 4.392233 2.935524 2.240555 3.335153 4.817110 4.527459 3.510044 1.099059 3.527988 5.711989 3.953783 2.121693 6.353153 6.013298 6.563021 2.351192 3.937789 3.313938 2.541167 4.197522 2.775519 3.929863 4.794142 5.872491 6.133223 4.746835 3.543572 4.421536 0.000000 6.450969 7.544647 8.059387 7.572196 7.298557 2.165199 5.566148 6.555820 4.452061 3.692367 6.561363 6.056795 5.640132 3.170028 3.174919 1.123988 5.879969 2.139072 2.143658 8.760935 5.983167 7.200005 5.322137 5.141164 3.931071 4.640186 7.015696 6.250740 7.452189 7.924301 8.121442 7.524859 6.453311 4.694586 4.084088 4.092556 0.000000 2.703874 4.573565 3.996160 4.970074 5.093950 7.402290 4.787615 4.301419 4.541643 5.559656 6.327913 2.781794 2.174865 5.883445 5.577413 5.988608 1.105256 6.071493 5.776097 5.336004 2.170043 3.489278 4.629883 5.014769 3.533139 6.534512 6.739714 6.876709 6.806413 5.881140 6.066368 4.807623 3.110507 2.552812 6.312133 5.832611 5.331891 0.000000 2.781149 4.098954 2.768389 4.438061 5.062380 8.918197 5.155583 4.242288 5.396285 6.623494 6.592227 2.794064 2.170950 7.212592 6.631466 7.491877 1.104755 7.584267 7.034604 4.363894 2.177495 2.763666 4.958001 5.822111 4.593018 7.461039 7.031230 7.310494 6.805653 5.423063 5.899525 4.739984 2.552804 3.097722 7.598727 6.634104 6.927550 1.768514 0.000000 6.886268 9.749992 9.831056 8.239885 7.202850 2.748736 5.932275 6.950666 4.468208 3.531700 6.587478 6.742947 6.906559 2.128577 3.955690 2.235372 7.330152 1.100176 3.510370 9.429656 7.878308 9.156503 6.149200 4.636869 4.288685 4.152604 6.649873 6.244694 7.653453 8.507699 7.917285 7.388459 7.803853 6.109531 2.446527 5.052151 2.611229 6.631683 8.231436 0.000000 7.059366 7.068749 7.637217 6.925281 7.343528 2.736069 5.019177 6.308779 4.519658 3.531337 5.699568 6.225429 5.582221 3.950959 2.129191 2.234990 6.261467 3.508618 1.100150 8.276261 6.139521 6.902872 4.406502 5.496957 4.411410 4.154687 6.456312 5.135040 6.354807 7.004954 7.979219 7.871333 5.998068 4.472061 5.048923 2.438941 2.623665 6.167639 7.340426 4.419509 0.000000 3.774107 7.733810 5.621673 2.184288 2.769038 10.686349 4.264512 2.837302 5.361773 6.799961 4.614898 3.456542 4.376093 7.848696 7.338605 9.282355 5.338853 8.908474 8.463212 1.113684 6.520005 6.437164 4.662429 5.292819 5.524313 6.940533 4.651716 5.693066 4.248624 2.641516 2.603019 2.907352 4.010635 5.129975 7.880009 6.990539 9.311512 5.894165 4.979950 9.706133 8.988954 0.000000 4.688792 6.824464 4.724671 2.111201 4.035913 10.848170 4.586129 3.455724 5.936955 7.214508 4.932438 3.998273 4.320447 8.449234 7.396967 9.499740 5.324802 9.401624 8.468753 1.103875 6.149118 5.686288 4.570345 6.178232 6.072245 7.374247 5.324788 5.868659 4.308856 2.358099 3.936395 4.379198 3.542509 5.014446 8.693729 6.828349 9.514819 6.144125 5.029027 10.311294 8.786286 1.800381 0.000000 3.176967 6.030464 3.869774 2.128195 3.452912 10.191277 4.275457 2.861275 5.300195 6.730358 5.105206 2.731527 3.138517 7.759245 6.994228 8.759220 3.866553 8.614213 7.932665 1.106199 4.908596 4.714867 4.334132 5.507408 5.150101 7.119596 5.430836 6.084538 4.848881 2.987924 3.762308 3.452256 2.638115 4.077727 7.976980 6.647841 8.609211 4.607018 3.418169 9.432409 8.328315 1.789337 1.777853 0.000000 4.923717 2.667717 3.124499 6.333425 7.175444 8.371587 6.524314 6.129525 6.528812 7.314413 8.023043 4.735728 3.519151 7.740000 6.875298 7.150163 2.191950 7.675956 6.803222 6.561199 1.108016 2.123250 6.007957 7.209087 5.578225 8.302749 8.648447 8.468474 8.317729 7.183058 8.065132 6.986143 3.893104 3.779932 8.366821 6.938536 6.343292 2.452675 2.571148 8.265063 6.807520 7.347341 7.061441 5.708481 0.000000 4.796716 2.568699 3.218927 5.572563 6.590334 7.005700 5.381461 5.358070 5.427319 5.995504 6.818693 4.225086 2.798789 6.571650 5.335179 5.813894 2.204878 6.503187 5.249998 6.161944 1.107065 2.137697 4.691392 6.287951 4.585949 6.952612 7.567521 7.106910 7.135365 6.269316 7.445856 6.640485 3.146954 2.581213 7.341484 5.316219 5.139133 2.586377 3.109582 7.235075 5.160539 7.045957 6.636443 5.547601 1.764677 0.000000 8.706838 8.987220 9.788442 9.185516 9.136355 1.026612 7.049567 8.332380 6.121779 4.881453 7.670332 8.126677 7.623225 4.475543 3.994241 2.120062 8.038298 3.384709 2.711992 10.518014 7.912262 8.907785 6.672356 6.854522 5.938489 5.447530 8.206093 7.027528 8.488301 9.313179 9.818799 9.545045 8.236809 6.557314 5.413179 4.688846 2.509047 7.654533 9.127508 3.716640 2.558486 11.127896 11.138482 10.515050 8.328705 6.914790 0.000000 8.653993 9.950336 10.538560 9.558316 9.052158 1.026520 7.269096 8.492353 6.063750 4.818271 7.866969 8.275668 8.035898 3.914516 4.444364 2.118796 8.410081 2.647677 3.379565 10.856919 8.529177 9.693807 7.142090 6.557117 5.885497 5.361032 8.188519 7.281416 8.818851 9.734297 9.747702 9.365777 8.798579 7.050721 4.609678 5.376423 2.562779 7.842633 9.445671 2.496820 3.732811 11.324266 11.599686 10.853884 8.882172 7.643313 1.699276 0.000000 7.074240 0.995971 2.388909 6.734492 8.583580 10.049199 7.575873 7.263967 8.192690 8.865932 8.755201 6.397470 4.975724 9.746341 8.056157 8.992535 4.517581 9.801841 8.122439 6.851689 3.275620 1.970349 6.723159 9.058146 7.575032 9.630837 9.632468 9.121970 8.640774 7.297639 9.212736 8.690363 4.481864 5.174973 10.529611 7.634709 8.430929 5.398403 4.686240 10.625883 7.760271 7.888090 6.795067 6.190063 3.560231 3.504868 9.775771 10.801870 0.000000 0.2879178 0.1659054 0.1211136 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= 267 267 267 268 268 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 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= 17391 NPrTT= 87279 LenC2= 15032 LenP2D= 46390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.29D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 268 268 269 269 269 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1013.86142544057 -1014.05640996994 -0.194984529374 -1014.24123723707 -0.184827267125 -1012.90502005698 1.336217180087 -1014.28286048529 -1.377840428314 -1014.42456240174 -0.141701916446 -1014.42732346726 -0.002761065521 -1014.42762630743 -0.000302840167 -1014.42766440346 -0.000038096030 -1014.42767332576 -0.000008922301 -1014.42766874268 0.000004583083 -1014.42766891194 -0.000000169268 -1014.42766918338 -0.000000271435 -1014.42766949267 -0.000000309293 -1014.42766951809 -0.000000025417 -1014.42766951994 -0.000000001847 -1014.42766952007 -0.000000000132 -1014.42766952014 -0.000000000068 -1014.42766952010 0.000000000037 -1014.42766952 19 1.010609993261e+03 -6.144209980218e+03 2.230531098739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720368758. IVT= 248808 IEndB= 248808 NGot= 2818572288 MDV= 2108601831 LenX= 2108601831 LenY= 2108526314 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.30888979e-01 -4.88395910e-01 6.36621073e-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 49 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003463481 0.010699263 -0.030140014 0.014300038 -0.027516947 0.001934113 -0.026391653 0.028863702 0.022914487 -0.000020965 -0.021188312 0.013394437 0.006418781 0.007372753 -0.007121330 0.014475093 -0.006055833 0.008692016 0.003931306 -0.010043010 0.013861025 0.016959975 0.008298551 -0.006716123 -0.020193442 0.018729606 -0.011932384 0.004192578 -0.008174459 0.006121603 -0.006617921 0.005429599 -0.003693384 -0.004608908 -0.013956292 0.022277503 -0.004341132 0.006879651 0.000923061 -0.004278414 0.000678286 0.003644242 0.005529367 0.004145149 0.000765075 -0.009781818 0.004237985 -0.006410449 -0.000732420 0.000944003 -0.004267116 0.000662272 -0.005155516 0.002348373 0.007112901 -0.002954931 -0.002927079 -0.005766696 -0.001630257 0.003182303 0.005982511 0.002479908 0.002751635 0.013482978 -0.001353401 -0.029986652 -0.005299338 -0.006224398 0.001666523 -0.001140201 0.005998119 -0.003911173 -0.000459589 -0.004750319 -0.004406531 -0.000055281 0.008759577 0.007016974 0.004124756 0.006894037 -0.001824898 0.005185176 -0.003478128 0.000964750 -0.006475667 0.001502579 0.005713405 0.006124150 0.000902515 0.010316080 0.008836593 0.007196204 0.007513437 -0.004258301 -0.000166770 -0.014911724 0.000415003 0.001378282 0.008238188 0.008625512 -0.005002528 0.001096097 -0.001001252 0.008159445 -0.002805599 -0.006914676 0.003332863 0.005097332 -0.011088699 -0.006834463 -0.012396645 0.001478052 0.001438492 -0.004842381 -0.004880974 0.002470076 0.000758496 0.006745864 -0.003209784 -0.005169863 0.000512713 -0.008777702 0.002838848 -0.004798168 0.011217046 -0.009793471 -0.004239598 -0.000738710 0.004423409 -0.000630120 -0.004149060 -0.004375795 -0.003789232 -0.005001365 -0.004769304 0.002745693 -0.006675155 -0.000794049 -0.001588159 -0.008382790 0.011171879 0.010842816 0.003944332 -0.007427519 -0.005868024 -0.000531891 0.010998193 0.030140014 0.009105219 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1014.45478246806 -1014.45482827240 -0.000045804344 -1014.45482766841 0.000000603988 -1014.45482854371 -0.000000875303 -1014.45482856492 -0.000000021204 -1014.45482857922 -0.000000014305 -1014.45482858054 -0.000000001319 -1014.45482858060 -0.000000000061 -1014.45482858060 0.000000000003 -1014.45482858 9 1.009379651899e+03 -6.109239330213e+03 2.214018867645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720368758. IVT= 248808 IEndB= 248808 NGot= 2818572288 MDV= 2108601831 LenX= 2108601831 LenY= 2108526314 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= 37675 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 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 V -18.812922 -18.771332 -18.760787 -13.982303 -13.967788 -13.962049 -10.041385 -9.986722 -9.965781 -9.932491 -9.920936 -9.909324 -9.905221 -9.905009 -9.899767 -9.898290 -9.896001 -9.895475 -9.894677 -9.893768 -9.887458 -9.886455 -1.019206 -0.957491 -0.939201 -0.841674 -0.801987 -0.766610 -0.749521 -0.736599 -0.711737 -0.678506 -0.667830 -0.659028 -0.629535 -0.605476 -0.593560 -0.569372 -0.546230 -0.528495 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22.511932 22.561001 22.575418 22.591364 22.619903 22.642794 22.650086 22.669226 22.688294 22.705597 22.708323 22.713803 22.766113 31.469721 31.520213 31.581291 41.451375 41.529535 41.561336 29.116095 29.117138 29.116510 22.048200 22.049880 22.047684 15.958218 15.955075 15.960565 15.960120 15.955994 15.958190 15.957487 15.958051 15.957930 15.954603 15.954745 15.956856 15.954869 15.956612 15.956156 15.956818 2.510380 2.606565 2.857901 1.738982 1.695185 1.881266 1.483941 1.442153 1.486168 1.559371 1.605655 1.540686 1.499620 1.463178 1.602349 1.608132 1.535509 1.316994 1.658571 1.403602 1.435499 1.219303 1.239510 1.320851 1.101391 1.294957 1.220743 1.506746 1.950765 1.397628 1.208924 1.305698 1.379414 1.343067 1.467815 1.424239 1.352626 1.161643 1.229902 1.393497 1.351775 1.703825 1.506610 1.282743 1.449263 1.579022 1.575550 1.376068 1.337364 1.357630 1.397166 1.332558 1.399248 2.305716 1.335375 2.417426 1.144155 2.142344 1.295393 1.770301 1.623306 1.748769 2.070517 2.253658 1.335065 1.494806 1.560314 1.233972 1.236720 1.248001 1.287487 1.171715 1.091614 1.160870 1.358928 1.212482 1.179988 1.218638 1.394513 1.447761 1.157044 1.414335 1.335967 1.664972 1.249290 1.518439 1.332232 1.259322 1.440114 1.398631 1.271419 1.313076 1.235003 1.309864 1.551196 1.503318 1.635865 1.352629 1.361348 1.541298 1.529494 1.397102 1.347301 1.538579 1.514556 1.515050 1.700572 1.766864 1.716121 1.581763 1.506249 1.270445 1.560468 1.490103 1.336912 1.447243 1.490853 1.406007 1.746552 1.597752 1.870004 1.500104 1.841352 1.737726 1.866770 2.076737 1.888879 1.573136 1.895378 1.973531 2.081348 2.119126 2.044591 1.589204 1.970927 1.837651 2.050455 1.992284 2.051419 2.152414 1.831259 2.418738 2.230165 2.079830 2.390915 2.861227 2.426735 2.649452 2.255579 2.329210 2.102152 2.189677 1.927693 1.908574 1.952746 1.958195 2.435070 2.404968 1.871967 2.093598 2.526741 2.146532 2.244439 2.274819 1.965898 2.100961 2.111423 2.188092 2.068332 2.614331 2.303964 2.121901 2.611114 2.546543 2.380385 2.418757 2.802717 2.568596 2.680691 2.727454 2.700715 2.783939 3.049739 2.978439 2.841127 2.946383 2.914579 2.930892 2.920759 2.897322 2.961126 2.940747 2.860023 3.029962 2.942294 2.592365 2.830316 3.081752 2.931978 2.882651 2.813042 2.704198 2.887612 2.662490 2.879023 2.725396 2.675734 2.697936 2.677652 2.711879 2.806197 2.699522 2.715375 2.995646 3.028012 2.714208 2.810694 2.880235 2.814276 2.777167 3.079270 3.129183 3.188356 3.122851 3.498575 3.223508 4.742740 3.636883 5.156168 5.171740 57.405592 57.405076 57.412629 57.396641 57.407313 57.396180 57.410763 57.396100 57.406050 57.386588 57.391576 57.389015 57.399220 57.392202 57.387472 57.389544 80.073873 80.074880 80.069538 105.854665 105.841932 105.841366 1.009379651899D+03 PT13571.500S Sat Sep 2 23:37:56 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.166406 -0.396765 -0.223658 -0.290352 -0.537757 -0.540289 -0.036078 0.008539 -0.459276 -0.088181 -0.815302 0.116612 -0.515789 -0.286874 -0.255564 -0.223821 -0.397973 -0.186914 -0.235771 -0.678496 -0.505938 0.177495 0.244521 0.246844 0.229225 0.222505 0.222977 0.244573 0.217758 0.249495 0.243939 0.281465 0.294871 0.235260 0.229584 0.223750 0.196269 0.245871 0.224879 0.210373 0.211521 0.188887 0.239533 0.249772 0.257006 0.237456 0.256441 0.258263 0.375522 0.00000 -13.96205 -10.04139 -9.98672 -9.96578 -9.93249 -9.92094 -9.90932 -9.90522 -9.90501 -9.89977 -9.89829 -9.89600 -9.89548 -9.89468 -9.89377 -9.88746 -9.88646 -1.01921 -0.95749 -0.93920 -0.84167 -0.80199 -0.76661 -0.74952 -0.73660 -0.71174 -0.67851 -0.66783 -0.65903 -0.62953 -0.60548 -0.59356 -0.56937 -0.54623 -0.52850 -0.52339 -0.50624 -0.46693 -0.45734 -0.45508 -0.45130 -0.44350 -0.43101 -0.42561 -0.42094 -0.41724 -0.41178 -0.40415 -0.39842 -0.39275 -0.38801 -0.37701 -0.37336 -0.36674 -0.36049 -0.35788 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0.000007363 0.000005146 282.18949999999984 AuxInfo=1/0/N:11,20,17,13,21,14,15,18,19,9,7,10,16,12,22,8,6,5,4,1,2,3/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,14.3,15.3,20.1,22.1/rA:49O1OO1NNNCCCCCC3CC3C3CCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5s7;s7;s9;s7;s1s8;s12;s10;s10;s6;s13;s14s16;s15s16;s4;s17;s2s3s21;s7;s9;s9;s10;s11;s11;s11;s4;s5;s5;s13;s13;s14;s15;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000150455 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C16H27N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.18949999999984 0 1 AuxInfo=1/0/N:11,20,17,13,21,14,15,18,19,9,7,10,16,12,22,8,6,5,4,1,2,3/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,14.3,15.3,20.1,22.1/rA:49O1OO1NNNCCCCCC3CC3C3CCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5s7;s7;s9;s7;s1s8;s12;s10;s10;s6;s13;s14s16;s15s16;s4;s17;s2s3s21;s7;s9;s9;s10;s11;s11;s11;s4;s5;s5;s13;s13;s14;s15;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21373.inp" -scrdir="/scratch/" chk=000150455-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000150455 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000433 0.000083 0.068258 0.024724 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.010819e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1871.3859623947 274 636 274 84 84 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 0 282.18949999999984 AuxInfo=1/0/N:11,20,17,13,21,14,15,18,19,9,7,10,16,12,22,8,6,5,4,1,2,3/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,14.3,15.3,20.1,22.1/rA:49O1OO1NNNCCCCCC3CC3C3CCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5s7;s7;s9;s7;s1s8;s12;s10;s10;s6;s13;s14s16;s15s16;s4;s17;s2s3s21;s7;s9;s9;s10;s11;s11;s11;s4;s5;s5;s13;s13;s14;s15;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.473723 0.000000 5.020993 2.319641 0.000000 3.429339 6.492335 4.765434 0.000000 2.656991 8.134840 6.507084 2.512442 0.000000 8.210015 9.236754 9.818267 8.827952 8.530175 0.000000 3.554377 7.079996 6.003772 2.480444 2.510895 6.571830 0.000000 2.462182 6.826370 5.319724 1.492226 1.467841 7.856938 1.583835 0.000000 3.549932 7.541236 6.733792 3.841801 3.036536 5.501043 1.551442 2.566676 0.000000 5.040391 8.185808 7.741131 5.105844 4.500851 4.212129 2.640572 4.010743 1.566099 0.000000 4.844265 8.353553 7.215164 3.059122 2.991041 7.156395 1.547333 2.580714 2.552004 3.116774 0.000000 1.260648 5.843156 4.420325 2.444586 2.443097 7.703951 2.576543 1.570960 2.944409 4.405376 3.954693 0.000000 2.436672 4.375941 3.246259 2.978149 3.857520 7.382541 3.146566 2.643747 3.561018 4.709606 4.609925 1.521141 0.000000 5.543989 8.969976 8.671694 6.346241 5.333345 3.599892 3.943852 5.081911 2.521595 1.517257 4.472353 5.206390 5.568062 0.000000 5.655289 7.395472 7.298218 5.371948 5.433589 3.601391 3.135406 4.572740 2.566758 1.518117 3.713239 4.815330 4.636649 2.510863 0.000000 6.720656 8.162525 8.536627 7.479138 7.148707 1.491206 5.269763 6.459542 4.150854 3.054982 6.037705 6.230850 5.954546 2.537703 2.540993 0.000000 2.818169 3.786941 2.928344 4.350329 4.988171 7.858098 4.595133 3.999989 4.709181 5.785607 6.098572 2.554724 1.539768 6.365114 5.667924 6.451287 0.000000 6.288421 8.964795 9.000954 7.318954 6.492862 2.464535 4.980470 6.101982 3.596028 2.539807 5.646340 5.980066 6.077899 1.355439 2.856498 1.518830 6.647110 0.000000 6.387872 7.388463 7.686400 6.492382 6.576275 2.462646 4.367908 5.685274 3.627719 2.538824 5.065706 5.643501 5.238042 2.852608 1.356491 1.519719 5.983276 2.513016 0.000000 3.633671 6.723430 4.650945 1.475835 3.041032 10.161785 3.864878 2.531347 5.081947 6.461142 4.394695 3.021016 3.607652 7.600336 6.785110 8.769284 4.638361 8.568058 7.854362 0.000000 4.348588 2.408695 2.486279 5.334196 6.358847 7.928580 5.553558 5.206180 5.708345 6.520981 7.019411 3.926401 2.564377 7.115858 6.053869 6.658278 1.540335 7.176375 6.124780 5.670259 0.000000 5.141275 1.405657 1.250682 5.323645 6.856055 9.001664 6.063585 5.613225 6.559991 7.407474 7.388272 4.557687 3.164849 8.212933 6.836671 7.776232 2.557545 8.367040 7.020731 5.472823 1.517936 0.000000 3.974838 6.254616 5.378232 2.578461 3.429035 6.345782 1.107779 2.173719 2.191326 2.911154 2.172743 2.810392 2.805662 4.300330 2.828476 5.081963 4.285101 5.120537 3.964730 4.013435 4.976270 5.365460 0.000000 3.530308 8.408938 7.426398 4.166606 2.642781 6.124030 2.161171 2.756640 1.108030 2.198756 2.793195 3.243788 4.220220 2.722635 3.511269 4.822430 5.280997 3.949472 4.529789 5.244464 6.451137 7.336516 3.084287 0.000000 2.988197 6.846292 6.156917 4.063893 3.377669 5.370498 2.195763 2.775093 1.107971 2.168373 3.515049 2.512619 2.940862 2.724004 2.823947 3.910821 3.841458 3.484630 3.563458 5.167235 4.846501 5.859929 2.535850 1.774598 0.000000 5.706212 9.016373 8.457167 5.302993 4.639053 4.761974 2.864222 4.312925 2.170348 1.112853 2.740423 5.038378 5.477551 2.134857 2.142623 3.845007 6.683767 3.250993 3.254671 6.685231 7.454494 8.228134 3.260709 2.502145 3.069296 0.000000 4.917582 9.203457 7.946454 3.554094 2.693059 7.581270 2.189263 2.861346 2.778488 3.420691 1.105195 4.266100 5.205673 4.531974 4.368350 6.468356 6.621948 5.824155 5.697659 4.692256 7.697510 8.154567 3.092981 2.564334 3.795420 2.917867 0.000000 5.689502 8.701154 7.812535 4.007822 4.024521 6.536038 2.197419 3.547347 2.823194 2.785322 1.104240 4.767389 5.223733 4.175555 3.205001 5.579446 6.691197 5.273952 4.543126 5.402605 7.464379 7.866120 2.513743 3.205453 3.835631 2.162795 1.787582 0.000000 5.283597 8.360216 7.085319 2.749468 3.328283 8.053878 2.227461 2.839298 3.537110 4.147059 1.106719 4.315232 4.880283 5.550985 4.522901 6.957579 6.410733 6.684350 5.857994 3.988630 7.267010 7.411996 2.555631 3.803512 4.391787 3.764404 1.793968 1.767984 0.000000 4.353510 7.117692 5.491478 1.025834 2.930028 8.961551 2.577881 2.102736 4.089897 5.161100 2.624030 3.349631 3.821477 6.513023 5.394850 7.697339 5.265073 7.544869 6.603571 2.101604 6.142109 6.053476 2.657276 4.416013 4.539646 5.157979 3.190528 3.516170 1.993885 0.000000 3.611433 8.841552 7.114716 2.703453 1.019552 9.203969 3.001569 2.126828 3.726907 5.053070 2.975578 3.350804 4.684981 5.960897 6.001212 7.877550 5.881171 7.194506 7.228691 3.096015 7.210417 7.574931 3.917822 3.281383 4.250399 4.981248 2.501373 4.040712 3.084151 2.824743 0.000000 2.148948 8.207205 6.525242 3.131940 1.024168 8.918745 3.310975 2.112819 3.554548 5.074035 3.979301 2.440178 3.955445 5.696890 6.044555 7.496476 4.813045 6.781971 7.077676 3.309015 6.287845 6.870075 4.165436 3.058712 3.635601 5.342134 3.643095 4.979534 4.345163 3.739850 1.737306 0.000000 3.159765 4.076865 2.639916 2.525387 4.117223 8.066656 3.371542 2.785584 4.186664 5.296172 4.638883 2.127815 1.106454 6.342245 5.094363 6.693061 2.207656 6.906988 5.782146 3.055287 2.850182 2.879572 2.858358 4.873542 3.785548 5.930223 5.342472 5.281310 4.656395 3.308829 4.771881 4.343070 0.000000 3.125993 4.504841 3.875771 3.397697 4.200287 6.348672 2.811493 2.913596 3.043789 3.910357 4.287548 2.146174 1.110662 4.802608 3.624706 4.954167 2.190988 5.216465 4.157045 4.352658 2.803671 3.539166 2.260546 3.916781 2.426573 4.740012 4.991672 4.689449 4.685198 4.038295 5.019602 4.460918 1.764213 0.000000 5.608138 9.754638 9.277131 6.622858 5.204498 4.471515 4.297967 5.261107 2.842346 2.231812 4.684964 5.457846 6.076587 1.099405 3.507043 3.528871 6.857920 2.126134 3.951194 7.785835 7.773625 8.896673 4.883180 2.588728 3.136029 2.530242 4.479018 4.502337 5.791548 6.794874 5.775286 5.485674 6.880258 5.458587 0.000000 5.831774 7.081968 6.919395 4.905030 5.410521 4.459549 2.926062 4.392234 2.935524 2.240555 3.335153 4.817111 4.527459 3.510045 1.099059 3.527987 5.711990 3.953783 2.121694 6.353153 6.013298 6.563021 2.351192 3.937789 3.313938 2.541166 4.197522 2.775519 3.929863 4.794142 5.872491 6.133223 4.746835 3.543572 4.421537 0.000000 6.450970 7.544647 8.059387 7.572196 7.298557 2.165199 5.566148 6.555821 4.452062 3.692367 6.561363 6.056795 5.640132 3.170029 3.174920 1.123989 5.879969 2.139072 2.143658 8.760935 5.983167 7.200005 5.322137 5.141164 3.931071 4.640186 7.015697 6.250740 7.452189 7.924301 8.121442 7.524859 6.453311 4.694587 4.084088 4.092556 0.000000 2.703874 4.573565 3.996160 4.970073 5.093950 7.402290 4.787615 4.301419 4.541643 5.559656 6.327912 2.781794 2.174865 5.883445 5.577412 5.988608 1.105256 6.071492 5.776096 5.336003 2.170043 3.489278 4.629883 5.014769 3.533139 6.534512 6.739713 6.876708 6.806412 5.881141 6.066368 4.807623 3.110507 2.552811 6.312133 5.832611 5.331891 0.000000 2.781149 4.098954 2.768389 4.438060 5.062379 8.918197 5.155582 4.242287 5.396284 6.623493 6.592226 2.794064 2.170949 7.212591 6.631465 7.491876 1.104755 7.584267 7.034603 4.363894 2.177496 2.763666 4.958000 5.822110 4.593018 7.461038 7.031229 7.310493 6.805652 5.423063 5.899525 4.739983 2.552803 3.097722 7.598726 6.634103 6.927550 1.768514 0.000000 6.886268 9.749992 9.831056 8.239884 7.202850 2.748736 5.932275 6.950666 4.468208 3.531699 6.587478 6.742946 6.906559 2.128577 3.955690 2.235372 7.330151 1.100176 3.510370 9.429655 7.878308 9.156502 6.149199 4.636868 4.288684 4.152603 6.649873 6.244693 7.653453 8.507699 7.917284 7.388458 7.803852 6.109530 2.446526 5.052150 2.611230 6.631683 8.231435 0.000000 7.059366 7.068749 7.637218 6.925282 7.343529 2.736069 5.019177 6.308780 4.519658 3.531338 5.699568 6.225429 5.582221 3.950960 2.129192 2.234990 6.261467 3.508618 1.100150 8.276262 6.139521 6.902872 4.406502 5.496957 4.411410 4.154687 6.456312 5.135040 6.354808 7.004955 7.979220 7.871333 5.998068 4.472061 5.048923 2.438941 2.623665 6.167639 7.340426 4.419509 0.000000 3.774107 7.733810 5.621672 2.184287 2.769037 10.686349 4.264511 2.837301 5.361772 6.799961 4.614898 3.456542 4.376093 7.848695 7.338604 9.282355 5.338853 8.908473 8.463212 1.113683 6.520005 6.437163 4.662429 5.292819 5.524313 6.940532 4.651715 5.693065 4.248623 2.641516 2.603019 2.907353 4.010634 5.129974 7.880008 6.990538 9.311511 5.894164 4.979949 9.706132 8.988953 0.000000 4.688793 6.824464 4.724671 2.111201 4.035914 10.848171 4.586130 3.455724 5.936955 7.214509 4.932438 3.998274 4.320448 8.449235 7.396967 9.499740 5.324803 9.401625 8.468754 1.103875 6.149119 5.686288 4.570346 6.178232 6.072246 7.374247 5.324787 5.868659 4.308856 2.358100 3.936396 4.379199 3.542509 5.014447 8.693729 6.828350 9.514820 6.144126 5.029027 10.311295 8.786287 1.800381 0.000000 3.176967 6.030464 3.869774 2.128194 3.452913 10.191277 4.275458 2.861275 5.300195 6.730359 5.105206 2.731528 3.138518 7.759246 6.994228 8.759221 3.866554 8.614213 7.932665 1.106198 4.908597 4.714867 4.334133 5.507409 5.150102 7.119597 5.430836 6.084538 4.848881 2.987925 3.762308 3.452257 2.638115 4.077727 7.976981 6.647842 8.609212 4.607019 3.418169 9.432409 8.328316 1.789337 1.777854 0.000000 4.923717 2.667717 3.124499 6.333424 7.175444 8.371588 6.524314 6.129525 6.528812 7.314413 8.023043 4.735727 3.519151 7.740000 6.875298 7.150163 2.191949 7.675956 6.803221 6.561198 1.108016 2.123249 6.007956 7.209086 5.578225 8.302749 8.648446 8.468473 8.317729 7.183058 8.065132 6.986143 3.893104 3.779932 8.366821 6.938536 6.343292 2.452674 2.571148 8.265063 6.807521 7.347340 7.061441 5.708481 0.000000 4.796716 2.568699 3.218927 5.572563 6.590334 7.005700 5.381461 5.358070 5.427319 5.995504 6.818692 4.225085 2.798788 6.571650 5.335179 5.813894 2.204878 6.503187 5.249998 6.161943 1.107065 2.137696 4.691391 6.287950 4.585948 6.952612 7.567520 7.106909 7.135364 6.269316 7.445856 6.640484 3.146954 2.581213 7.341483 5.316220 5.139133 2.586377 3.109581 7.235074 5.160539 7.045956 6.636443 5.547601 1.764677 0.000000 8.706838 8.987221 9.788443 9.185516 9.136355 1.026612 7.049566 8.332380 6.121780 4.881453 7.670332 8.126677 7.623225 4.475543 3.994241 2.120062 8.038298 3.384709 2.711992 10.518014 7.912263 8.907785 6.672356 6.854522 5.938488 5.447529 8.206093 7.027528 8.488300 9.313179 9.818799 9.545045 8.236809 6.557314 5.413179 4.688846 2.509048 7.654533 9.127508 3.716640 2.558486 11.127895 11.138483 10.515051 8.328706 6.914790 0.000000 8.653993 9.950337 10.538560 9.558317 9.052159 1.026520 7.269096 8.492354 6.063751 4.818271 7.866969 8.275668 8.035899 3.914517 4.444364 2.118796 8.410081 2.647677 3.379565 10.856919 8.529177 9.693807 7.142090 6.557117 5.885497 5.361032 8.188520 7.281417 8.818851 9.734298 9.747703 9.365777 8.798579 7.050721 4.609679 5.376423 2.562779 7.842632 9.445671 2.496820 3.732811 11.324265 11.599687 10.853885 8.882172 7.643313 1.699276 0.000000 7.074239 0.995970 2.388909 6.734492 8.583580 10.049199 7.575873 7.263967 8.192690 8.865932 8.755200 6.397470 4.975723 9.746341 8.056157 8.992535 4.517580 9.801841 8.122439 6.851688 3.275620 1.970349 6.723159 9.058146 7.575031 9.630837 9.632467 9.121969 8.640773 7.297639 9.212736 8.690362 4.481864 5.174973 10.529611 7.634709 8.430929 5.398403 4.686240 10.625883 7.760271 7.888089 6.795067 6.190063 3.560230 3.504868 9.775771 10.801871 0.000000 C16H27N3O3 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 0 282.18949999999984 AuxInfo=1/0/N:11,20,17,13,21,14,15,18,19,9,7,10,16,12,22,8,6,5,4,1,2,3/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,14.3,15.3,20.1,22.1/rA:49O1OO1NNNCCCCCC3CC3C3CCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5s7;s7;s9;s7;s1s8;s12;s10;s10;s6;s13;s14s16;s15s16;s4;s17;s2s3s21;s7;s9;s9;s10;s11;s11;s11;s4;s5;s5;s13;s13;s14;s15;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2879178 0.1659054 0.1211136 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= 17391 NPrTT= 87279 LenC2= 15032 LenP2D= 46390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.29D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 269 269 269 269 269 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1013.90955732966 -1014.09337027418 -0.183812944515 -1014.24190230687 -0.148532032693 -1013.06646511286 1.175437194011 -1014.33604501429 -1.269579901431 -1014.44386929130 -0.107824277010 -1014.45411327469 -0.010243983394 -1014.45458317256 -0.000469897870 -1014.45462906461 -0.000045892044 -1014.45463895609 -0.000009891481 -1014.45490184200 -0.000262885909 -1014.45490189200 -0.000000050006 -1014.45490203736 -0.000000145360 -1014.45490265576 -0.000000618401 -1014.45490272212 -0.000000066358 -1014.45490272402 -0.000000001894 -1014.45490272425 -0.000000000232 -1014.45490272439 -0.000000000147 -1014.45490272436 0.000000000038 -1014.45490272 19 1.009379278368e+03 -6.109238698224e+03 2.214018554737e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720368122. IVT= 248172 IEndB= 248172 NGot= 2818572288 MDV= 2108602467 LenX= 2108602467 LenY= 2108526950 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 2818571520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720134199. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 2.62D+02 6.61D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 6.49D+01 2.25D+00. 147 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 1.21D-01 3.58D-02. 147 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 5.64D-05 6.68D-04. 76 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 4.03D-09 5.22D-06. 5 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 4.10D-13 7.39D-08. 2 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 3.65D-16 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 671 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.861 24.477 218.461 12.525 -0.742 167.909 295.281 54.689 380.006 20.779 -3.020 307.586 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4264S Sat Sep 2 23:47:06 2017 -18.81292 -18.77133 -18.76078 -13.98230 -13.96779 -13.96208 -10.04138 -9.98672 -9.96579 -9.93249 -9.92093 -9.90933 -9.90523 -9.90501 -9.89976 -9.89829 -9.89600 -9.89548 -9.89469 -9.89378 -9.88746 -9.88646 -1.01921 -0.95749 -0.93920 -0.84168 -0.80199 -0.76662 -0.74953 -0.73660 -0.71174 -0.67851 -0.66782 -0.65903 -0.62954 -0.60548 -0.59356 -0.56937 -0.54623 -0.52850 -0.52340 -0.50624 -0.46693 -0.45734 -0.45509 -0.45131 -0.44352 -0.43101 -0.42561 -0.42094 -0.41724 -0.41178 -0.40415 -0.39843 -0.39275 -0.38802 -0.37702 -0.37336 -0.36674 -0.36049 -0.35788 -0.35311 -0.34931 -0.34350 -0.33719 -0.32839 -0.32795 -0.32378 -0.31786 -0.30778 -0.30383 -0.29802 -0.29524 -0.28743 -0.27923 -0.27870 -0.26280 -0.23686 -0.22216 -0.20961 -0.20500 -0.19067 -0.16930 -0.16336 -0.06720 -0.05462 -0.01889 -0.00929 0.03557 0.05668 0.07241 0.08246 0.08584 0.09288 0.09521 0.10364 0.11406 0.11771 0.12145 0.12300 0.12757 0.12985 0.13401 0.13583 0.14223 0.14432 0.14982 0.15086 0.15650 0.15812 0.16482 0.17003 0.17071 0.17320 0.17822 0.18315 0.18818 0.19605 0.19663 0.19892 0.20126 0.20474 0.20819 0.21303 0.22042 0.22434 0.23520 0.23863 0.24323 0.25055 0.25389 0.26299 0.27081 0.27355 0.28032 0.28601 0.29729 0.30352 0.30780 0.30971 0.32060 0.32937 0.33071 0.33188 0.34088 0.35182 0.35709 0.36437 0.36641 0.37099 0.37606 0.38132 0.38685 0.39006 0.40157 0.40406 0.41660 0.42118 0.42901 0.43687 0.44735 0.45808 0.46369 0.46916 0.47658 0.48039 0.48772 0.49228 0.50415 0.50728 0.51535 0.52309 0.52952 0.53821 0.54632 0.55576 0.55961 0.56791 0.57868 0.57916 0.59098 0.60004 0.61037 0.61770 0.63088 0.63974 0.64329 0.65419 0.67335 0.68207 0.69654 0.71093 0.71446 0.73822 0.75101 0.75825 0.77571 0.79075 0.81796 0.83243 0.85161 0.86108 0.87306 0.87772 0.89202 0.90617 0.91059 0.93019 0.93600 0.94172 0.94929 0.95957 0.96882 0.97842 0.98496 0.99245 1.00858 1.01623 1.02510 1.04766 1.06142 1.06949 1.07630 1.08750 1.09623 1.11292 1.11737 1.12566 1.13213 1.14192 1.15635 1.17154 1.18109 1.20523 1.22168 1.24393 1.26892 1.27730 1.28380 1.30954 1.32558 1.34989 1.38884 1.41457 1.44131 1.48255 1.52068 1.52471 1.57418 1.59888 1.70585 1.75049 22.37080 22.39273 22.47019 22.51193 22.56100 22.57542 22.59136 22.61990 22.64279 22.65009 22.66922 22.68829 22.70560 22.70832 22.71380 22.76611 31.46972 31.52020 31.58127 41.45137 41.52953 41.56134 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 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.213085 -0.417241 -0.237620 -0.362204 -0.661412 -0.595250 -0.079129 0.209088 -0.455442 -0.096039 -0.793981 0.106881 -0.517974 -0.277207 -0.269160 -0.174266 -0.374564 -0.190209 -0.203168 -0.646423 -0.506112 0.193521 0.246632 0.248620 0.221913 0.207885 0.239930 0.230660 0.198095 0.258370 0.264447 0.318417 0.314593 0.236736 0.221329 0.219054 0.189705 0.229285 0.230490 0.202888 0.204471 0.200888 0.218747 0.241095 0.261006 0.246513 0.265490 0.269221 0.374515 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 N C C C C C C C C C C C C C C C C -0.213085 -0.042726 -0.237620 -0.103834 -0.078548 -0.060539 0.167503 0.209088 0.015091 0.111847 -0.125296 0.106881 0.033355 -0.055878 -0.050106 0.015439 0.085211 0.012679 0.001303 0.014306 0.001408 0.193521 0.00000 -1.28601733e-01 3.81432991e-01 -6.14384241e-01 2.04861369e+02 2.44765009e+01 2.18461022e+02 1.25245559e+01 -7.41616962e-01 1.67908675e+02 -0.0007 -0.0005 0.0002 1.9196 4.7501 11.4127 11.9027 20.6495 26.9533 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 11.3244 20.5710 26.6292 33.3131 38.3387 49.7466 71.9876 75.1427 90.3222 103.2350 106.3050 117.8160 134.0820 142.8946 168.5584 173.5926 192.8905 202.2397 229.2414 246.5435 251.2164 264.5090 285.0930 308.7803 319.3962 337.0413 352.3016 381.3766 406.3809 435.1105 457.0732 471.7115 481.7908 496.3942 503.9774 509.2027 532.1585 550.0553 560.9498 570.2781 576.5671 607.9219 641.9435 649.4019 662.9793 731.0052 738.9617 743.8776 766.4586 806.7633 820.5680 866.9450 873.6324 881.7386 907.6301 912.5189 927.8639 952.6804 958.7702 982.2642 985.3167 998.8211 1006.2506 1026.7536 1034.8303 1038.7678 1072.6493 1079.4623 1084.7355 1086.3278 1100.6326 1104.6822 1116.0146 1119.4547 1143.1742 1151.5628 1162.4983 1172.4067 1189.1483 1207.8466 1208.4699 1214.6553 1246.8216 1252.0807 1261.4685 1278.1969 1285.0042 1296.8369 1305.7992 1314.7409 1338.6415 1341.7345 1364.0346 1364.2199 1370.8714 1375.7327 1390.2385 1404.0884 1433.3883 1434.5800 1436.1901 1442.7225 1459.4983 1461.2806 1463.5149 1474.9413 1487.6403 1500.4864 1570.8660 1628.8445 1629.0167 1661.0018 1666.8022 1700.9859 2795.6686 2913.4023 2935.3208 2966.3190 2972.8074 2975.2710 2992.5263 2998.6538 3015.4755 3017.3084 3033.5573 3036.7449 3044.5115 3058.8072 3076.8631 3079.3488 3079.9018 3081.1098 3083.2434 3111.9692 3118.2029 3431.9520 3473.2570 3482.1838 3510.5509 3564.5069 3631.6631 5.7403 4.5356 3.8381 9.4667 3.5981 4.4161 4.2307 5.0165 2.6913 2.0944 1.0523 2.8164 1.8927 1.7329 1.9172 2.8725 2.6529 1.8452 2.7441 3.6972 3.3812 2.6034 1.6175 2.8350 2.9136 2.7489 2.3892 3.3301 2.3787 2.4802 3.0145 4.0257 3.7013 1.6987 1.9083 1.8814 2.0181 2.0753 1.5866 5.4159 4.0142 2.3891 1.3671 3.0681 2.3803 1.9797 1.9623 1.3154 3.2805 2.4444 2.8811 2.4060 2.5950 2.6487 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