Gaussian 09 GINC-KIMIK2027 CBGUSER 000067215 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 304.25949999999983 0 1 AuxInfo=1/0/N:22,23,24,25,21,19,20,13,14,7,9,8,10,15,17,16,18,6,4,5,11,12,3,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11,12,13)(14,15,16,17)(19,20)(21,22)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:51NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s4;s5;s1;s2;s6;s6;s7s11;s8s12;s9s11;s10s12;s13;s14;s19s20;s1;s1;s2;s2;s3;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22950.inp" -scrdir="/scratch/" chk=000067215.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000067215 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 19 20 20 21 22 22 22 23 23 23 24 24 24 25 25 25 11 22 23 12 24 25 4 5 6 26 7 9 8 10 13 14 15 27 16 28 17 29 18 30 15 17 16 18 19 31 20 32 33 34 35 36 21 37 21 38 39 40 41 42 43 44 45 46 47 48 49 50 51 1.4103 1.4494 1.4494 1.4103 1.4495 1.4494 1.5454 1.5455 1.4915 1.104 1.3684 1.3687 1.3685 1.3687 1.395 1.3949 1.3949 1.0852 1.3949 1.0851 1.3949 1.0832 1.3949 1.0832 1.395 1.3949 1.3949 1.3951 1.3948 1.0868 1.3949 1.0848 1.0862 1.0855 1.0864 1.0855 1.3948 1.0861 1.3949 1.0861 1.0859 1.0959 1.0951 1.0959 1.0952 1.0958 1.0959 1.0957 1.0958 1.0957 1.0958 1.0957 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 22 12 12 24 4 4 4 5 5 6 3 3 7 3 3 8 3 3 13 4 4 15 5 5 16 4 4 17 5 5 18 1 1 15 2 2 16 6 6 19 6 6 20 7 7 11 8 8 12 9 9 11 10 10 12 13 13 21 14 14 21 19 19 20 1 1 1 40 40 41 1 1 1 43 43 44 2 2 2 46 46 47 2 2 2 49 49 50 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 22 23 23 24 25 25 5 6 26 6 26 26 7 9 9 8 10 10 13 14 14 15 27 27 16 28 28 17 29 29 18 30 30 15 17 17 16 18 18 19 31 31 20 32 32 11 33 33 12 34 34 11 35 35 12 36 36 21 37 37 21 38 38 20 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 120.4227 120.4229 119.1514 120.4207 120.4264 119.1498 112.4677 115.5497 103.361 115.5441 103.6908 104.2277 118.0372 118.0314 123.9314 118.035 118.0325 123.9325 119.9942 120.0104 119.9955 118.0335 122.3253 119.6412 118.0318 122.3132 119.6546 118.0383 123.8002 118.1524 118.0375 123.8021 118.1491 120.0047 120.0049 119.9903 120.0113 119.9954 119.9933 120.0008 120.8995 119.0995 119.9985 122.3328 117.6624 120.0067 118.1308 121.859 120.0091 117.1828 122.808 119.9999 118.1413 121.8519 119.9957 117.2106 122.7931 120.0042 120.0076 119.9882 120.0024 120.0254 119.9718 119.9986 120.0012 120.0002 111.4765 110.7621 111.162 109.1314 106.6798 107.458 110.7613 111.1187 111.5007 107.4869 109.1491 106.6532 111.1661 111.1919 111.6837 109.6058 106.5213 106.4582 111.6879 111.1825 111.1782 106.4755 106.4997 109.6028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 23 23 11 11 11 23 23 23 11 11 11 22 22 22 24 24 25 25 12 12 12 25 25 25 12 12 12 24 24 24 5 5 6 6 26 26 4 4 6 6 26 26 4 4 5 5 26 26 3 3 9 9 3 3 7 7 3 3 10 10 3 3 8 8 3 3 14 14 3 3 13 13 4 4 27 27 5 5 28 28 4 4 29 29 5 5 30 30 1 1 17 17 1 1 15 15 2 2 18 18 2 2 16 16 6 6 31 31 6 6 32 32 13 13 37 37 14 14 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 11 11 11 11 22 22 22 22 22 22 23 23 23 23 23 23 12 12 12 12 24 24 24 24 24 24 25 25 25 25 25 25 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 15 17 15 17 40 41 42 40 41 42 43 44 45 43 44 45 16 18 16 18 46 47 48 46 47 48 49 50 51 49 50 51 7 9 7 9 7 9 8 10 8 10 8 10 13 14 13 14 13 14 15 27 15 27 17 29 17 29 16 28 16 28 18 30 18 30 19 31 19 31 20 32 20 32 11 33 11 33 12 34 12 34 11 35 11 35 12 36 12 36 7 33 7 33 9 35 9 35 8 34 8 34 10 36 10 36 21 37 21 37 21 38 21 38 20 39 20 39 19 39 19 39 30.0029 -150.0172 -150.6407 29.3392 42.279 -79.4434 161.1635 -137.0856 101.1921 -18.2011 -79.5907 161.0086 42.1703 99.7738 -19.6269 -138.4652 -0.0008 179.9846 179.3528 -0.6618 61.4655 -60.949 -179.7104 -117.8963 119.6892 0.9278 -179.8024 61.4176 -60.9948 -0.4407 -119.2206 118.367 -79.5325 100.4075 144.8328 -35.2272 31.6581 -148.4019 139.5379 -40.51 -84.8248 95.1273 28.553 -151.495 -82.8706 97.1029 142.8675 -37.159 29.8009 -150.2256 179.9582 -0.0738 0.0221 179.9901 -179.9536 -1.0759 -0.0174 178.8603 179.9598 0.1569 0.0108 -179.7921 -179.9538 -1.2033 -0.0048 178.7457 179.9864 0.1527 0.013 -179.8208 -179.979 -0.9211 -0.0055 179.0524 -0.0216 179.301 -179.9905 -0.6679 -0.0139 -179.933 179.7945 -0.1246 0.0123 179.0705 -178.93 0.1282 0.0018 179.7548 -178.8207 0.9323 179.9976 0.701 0.0177 -179.2789 -179.9929 0.9848 -0.013 -179.0352 179.9968 -0.0888 0.0114 179.9257 -179.9907 0.2707 -0.0052 -179.7439 -0.0108 -179.942 179.826 -0.1053 -0.0041 179.7817 -179.1054 0.6804 0.0011 -179.9262 179.9324 0.0051 0.0063 179.9336 -179.7796 0.1477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 275 306 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 51 51 51 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= 20503 NPrTT= 103888 LenC2= 17109 LenP2D= 52519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.02D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00232 0.00312 0.00796 0.01037 0.01038 0.01038 0.01144 0.01167 0.01535 0.01541 0.01561 0.01600 0.01639 0.01968 0.01971 0.02141 0.02153 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02159 0.02160 0.02188 0.02226 0.02250 0.02315 0.02319 0.02348 0.02376 0.02453 0.02469 0.05363 0.06262 0.06612 0.07204 0.07212 0.07218 0.07229 0.07394 0.07512 0.07514 0.07518 0.14844 0.15467 0.15935 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16010 0.16017 0.16035 0.16182 0.16349 0.19241 0.19644 0.21411 0.21962 0.22001 0.22005 0.22033 0.22654 0.22964 0.23484 0.23784 0.24851 0.24984 0.24992 0.25000 0.25014 0.25083 0.25373 0.25444 0.28069 0.29337 0.29869 0.33060 0.33752 0.34023 0.34142 0.34146 0.34152 0.34156 0.34158 0.34159 0.34162 0.34174 0.34222 0.34556 0.34886 0.35144 0.35240 0.35254 0.35269 0.35282 0.35300 0.35337 0.35342 0.35373 0.35418 0.35563 0.35600 0.35857 0.38291 0.38318 0.38329 0.39263 0.42174 0.42424 0.42451 0.42521 0.42990 0.43708 0.43955 0.45051 0.45636 0.46147 0.46475 0.46480 0.46488 0.46505 0.46579 0.47425 0.49479 0.49828 0.50769 0.54300 RFO step: Lambda=-7.67518574D-07. 1 2 3 0.00204198 0.00000218 0.00000000 0.00000126 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 2.65063 2.77017 2.77003 2.65093 2.77023 2.77019 2.90737 2.90646 2.91286 2.09965 2.67967 2.67521 2.67976 2.67510 2.68350 2.67681 2.65861 2.07483 2.65927 2.07507 2.66415 2.07169 2.66353 2.07100 2.70559 2.70177 2.70544 2.70258 2.66677 2.07411 2.67402 2.07023 2.06751 2.06705 2.06758 2.06723 2.67517 2.07176 2.67020 2.07199 2.07139 2.09764 2.09808 2.08208 2.09766 2.08206 2.09787 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2.07100 2.70553 2.70211 2.70535 2.70270 2.66679 2.07411 2.67395 2.07024 2.06743 2.06705 2.06745 2.06724 2.67514 2.07175 2.67023 2.07199 2.07137 2.09751 2.09814 2.08210 2.09765 2.08208 2.09777 2.09777 2.09793 2.08216 2.08216 2.09784 2.09778 2.09480 2.09322 2.09512 2.09476 2.09295 2.09548 1.96921 1.95707 1.85236 1.97282 1.85282 1.84758 2.08999 2.14800 2.04469 2.09200 2.14590 2.04497 2.07748 2.13971 2.06577 2.13062 2.07897 2.07358 2.13057 2.07943 2.07317 2.12572 2.08525 2.07212 2.12573 2.08092 2.07640 2.11707 2.11972 2.04638 2.11720 2.11904 2.04694 2.11359 2.07857 2.09098 2.10776 2.08265 2.09270 2.10736 2.07429 2.10153 2.10678 2.07597 2.10043 2.11159 2.07027 2.10131 2.11137 2.07238 2.09941 2.09552 2.09277 2.09489 2.10078 2.08861 2.09379 2.08292 2.09956 2.10069 1.95322 1.95516 1.91020 1.87926 1.88134 1.88180 1.95349 1.91068 1.95389 1.88159 1.87924 1.88214 1.95394 1.95420 1.91039 1.87935 1.88162 1.88149 1.91088 1.95359 1.95358 1.88184 1.88221 1.87895 -0.00048 3.13661 -3.13226 0.00483 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0.00098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000348 0.000041 0.008660 0.002042 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.809343e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 19 20 20 21 22 22 22 23 23 23 24 24 24 25 25 25 11 22 23 12 24 25 4 5 6 26 7 9 8 10 13 14 15 27 16 28 17 29 18 30 15 17 16 18 19 31 20 32 33 34 35 36 21 37 21 38 39 40 41 42 43 44 45 46 47 48 49 50 51 1.4027 1.4659 1.4658 1.4028 1.4659 1.4659 1.5385 1.538 1.5414 1.1111 1.418 1.4157 1.4181 1.4156 1.42 1.4165 1.4069 1.098 1.4072 1.0981 1.4098 1.0963 1.4095 1.0959 1.4317 1.4297 1.4317 1.4301 1.4112 1.0976 1.415 1.0955 1.0941 1.0938 1.0941 1.0939 1.4156 1.0963 1.413 1.0965 1.0961 1.11 1.1103 1.1018 1.11 1.1018 1.1101 1.1101 1.1102 1.1018 1.1018 1.1101 1.1101 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 11 11 22 12 12 24 4 4 4 5 5 6 3 3 7 3 3 8 3 3 13 4 4 15 5 5 16 4 4 17 5 5 18 1 1 15 2 2 16 6 6 19 6 6 20 7 7 11 8 8 12 9 9 11 10 10 12 13 13 21 14 14 21 19 19 20 1 1 1 40 40 41 1 1 1 43 43 44 2 2 2 46 46 47 2 2 2 49 49 50 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 22 23 23 24 25 25 5 6 26 6 26 26 7 9 9 8 10 10 13 14 14 15 27 27 16 28 28 17 29 29 18 30 30 15 17 17 16 18 18 19 31 31 20 32 32 11 33 33 12 34 34 11 35 35 12 36 36 21 37 37 21 38 38 20 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 120.0142 119.8895 120.0946 120.0256 119.9121 120.0623 112.8176 112.1305 106.1343 113.0486 106.1574 105.8542 119.75 123.0636 117.1576 119.8705 122.94 117.1714 119.0223 122.6098 118.3561 122.0684 119.1183 118.8118 122.068 119.1394 118.7919 121.7937 119.4922 118.7089 121.7972 119.2357 118.9595 121.3038 121.4335 117.2622 121.3015 121.4133 117.2845 121.1025 119.094 119.8013 120.7677 119.3363 119.8915 120.7383 118.8614 120.4001 120.7096 118.9513 120.3388 120.9797 118.6263 120.3929 120.9692 118.736 120.2938 120.0656 119.9092 120.0252 120.3668 119.6678 119.9649 119.3409 120.2946 120.3641 111.9212 112.0196 109.4384 107.6685 107.8129 107.8056 111.9245 109.4735 111.9466 107.7988 107.6662 107.8601 111.9539 111.9689 109.4524 107.6815 107.8082 107.8015 109.4838 111.9306 111.9335 107.8209 107.8434 107.6577 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 22 22 23 23 11 11 11 23 23 23 11 11 11 22 22 22 24 24 25 25 12 12 12 25 25 25 12 12 12 24 24 24 5 5 6 6 26 26 4 4 6 6 26 26 4 4 5 5 26 26 3 3 9 9 3 3 7 7 3 3 10 10 3 3 8 8 3 3 14 14 3 3 13 13 4 4 27 27 5 5 28 28 4 4 29 29 5 5 30 30 1 1 17 17 1 1 15 15 2 2 18 18 2 2 16 16 6 6 31 31 6 6 32 32 13 13 37 37 14 14 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 11 11 11 11 22 22 22 22 22 22 23 23 23 23 23 23 12 12 12 12 24 24 24 24 24 24 25 25 25 25 25 25 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 15 17 15 17 40 41 42 40 41 42 43 44 45 43 44 45 16 18 16 18 46 47 48 46 47 48 49 50 51 49 50 51 7 9 7 9 7 9 8 10 8 10 8 10 13 14 13 14 13 14 15 27 15 27 17 29 17 29 16 28 16 28 18 30 18 30 19 31 19 31 20 32 20 32 11 33 11 33 12 34 12 34 11 35 11 35 12 36 12 36 7 33 7 33 9 35 9 35 8 34 8 34 10 36 10 36 21 37 21 37 21 38 21 38 20 39 20 39 19 39 19 0.0113 179.7481 -179.5205 0.2163 59.8858 -61.1556 179.3385 -120.5833 118.3753 -1.1306 -60.5 180.0397 60.4888 119.9686 0.5083 -119.0426 0.2291 179.902 -179.7963 -0.1234 60.3936 -60.6518 179.8704 -119.5809 119.3736 -0.1042 180.0079 60.5093 -60.4635 -0.0176 -119.5161 119.511 -78.4878 99.507 152.4893 -29.516 37.3605 -144.6448 153.2029 -28.3901 -78.2495 100.1575 37.3685 -144.2245 -73.8408 104.8872 157.2571 -24.0148 41.4585 -139.8134 178.1727 -1.3785 0.0614 -179.4898 -178.0456 2.7995 -0.0022 -179.1571 178.5413 -1.1574 0.0441 -179.6547 -178.4079 2.6053 0.0394 -178.9474 178.8488 -0.61 0.0663 -179.3925 -178.6324 2.1369 0.1037 -179.127 -0.1342 179.7054 179.4182 -0.7421 -0.1193 179.689 179.5805 -0.6113 0.0158 -179.6097 179.1771 -0.4484 -0.0483 -179.6826 178.9413 -0.693 179.8884 0.0512 0.141 -179.6962 -179.8305 -0.2116 -0.0835 179.5354 179.7925 -0.0131 0.1066 -179.699 -179.7107 -0.082 -0.0251 179.6035 -0.1754 179.7532 179.2795 -0.7918 -0.1655 -179.9149 179.0609 -0.6885 0.1129 179.8651 -179.8156 -0.0634 0.0554 -179.6966 179.8041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.25949999999983 AuxInfo=1/0/N:22,23,24,25,21,19,20,13,14,7,9,8,10,15,17,16,18,6,4,5,11,12,3,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11,12,13)(14,15,16,17)(19,20)(21,22)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:51NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s4;s5;s1;s2;s6;s6;s7s11;s8s12;s9s11;s10s12;s13;s14;s19s20;s1;s1;s2;s2;s3;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2433362 0.1366026 0.0973795 -9.91535 -9.91207 -9.91176 -9.89203 -9.88813 -9.88684 -9.88638 -9.88500 -9.88460 -9.88095 -9.88025 -9.87983 -9.87947 -9.87910 -9.87836 -9.87753 -9.87718 -9.87695 -9.87660 -9.87623 -0.85713 -0.85168 -0.78425 -0.76633 -0.76398 -0.71136 -0.67359 -0.67088 -0.66858 -0.66529 -0.66367 -0.64980 -0.64755 -0.61471 -0.58234 -0.56197 -0.54455 -0.53613 -0.53253 -0.51775 -0.50759 -0.49670 -0.46812 -0.46344 -0.44741 -0.43276 -0.42510 -0.40960 -0.40828 -0.40610 -0.39798 -0.39509 -0.39082 -0.38775 -0.37831 -0.37693 -0.37223 -0.36677 -0.36071 -0.35985 -0.35806 -0.35403 -0.34668 -0.34311 -0.32923 -0.32809 -0.32795 -0.31780 -0.31698 -0.31029 -0.30242 -0.29353 -0.29170 -0.27888 -0.27424 -0.27259 -0.23658 -0.22424 -0.21460 -0.21164 -0.21077 -0.20253 -0.14862 -0.14153 -0.02568 -0.02347 -0.01909 -0.01235 0.00245 0.01057 0.08545 0.09119 0.09152 0.09547 0.09914 0.10260 0.10547 0.10854 0.11038 0.11266 0.12170 0.12956 0.13633 0.14105 0.14552 0.14672 0.14929 0.15104 0.15244 0.15270 0.15439 0.15778 0.16133 0.16562 0.17145 0.17710 0.18009 0.18609 0.18792 0.19462 0.20316 0.21260 0.21453 0.21966 0.22442 0.22577 0.22813 0.23130 0.23433 0.24134 0.24571 0.24858 0.24947 0.25918 0.26569 0.27356 0.27371 0.28159 0.29372 0.29856 0.30008 0.30923 0.31939 0.32624 0.33047 0.33489 0.33551 0.33765 0.34201 0.34300 0.34953 0.35120 0.35873 0.36181 0.36239 0.36809 0.37106 0.37405 0.37495 0.38292 0.38570 0.38956 0.39166 0.40142 0.40407 0.40668 0.41129 0.41623 0.42074 0.42535 0.43198 0.43297 0.43709 0.44017 0.44321 0.44952 0.45316 0.45819 0.46109 0.47220 0.47388 0.48694 0.49893 0.50391 0.50835 0.51893 0.52619 0.53360 0.54355 0.55254 0.55685 0.56459 0.57153 0.58718 0.58782 0.60882 0.61226 0.63051 0.64455 0.64539 0.65969 0.67272 0.67542 0.68578 0.69123 0.69409 0.69855 0.70880 0.71856 0.72404 0.73089 0.74678 0.74856 0.77118 0.78239 0.78735 0.80068 0.80510 0.81865 0.85623 0.87070 0.90498 0.91140 0.91465 0.92769 0.93050 0.94204 0.94522 0.95616 0.97000 0.97290 0.98557 1.01586 1.01766 1.02402 1.03417 1.04129 1.05033 1.05807 1.07376 1.08296 1.08818 1.08935 1.09948 1.11255 1.11432 1.11822 1.12627 1.12964 1.13555 1.15271 1.16059 1.17503 1.19612 1.20676 1.20931 1.22486 1.25527 1.28523 1.30682 1.32994 1.33480 1.35969 1.39155 1.40910 1.43752 1.48937 1.53368 1.54044 1.54671 1.56439 1.60070 22.30077 22.40491 22.41002 22.54164 22.54891 22.57645 22.57730 22.58331 22.58876 22.60521 22.61338 22.61671 22.62155 22.67696 22.69968 22.70695 22.71953 22.77690 22.78544 22.79636 22.82652 22.85369 22.86121 31.57710 31.58346 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 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-27.6851 20.7553 19.7633 19.7883 -2119.5279 -1674.4353 -955.2219 -61.6243 104.4694 -3.7337 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.25949999999983 AuxInfo=1/0/N:22,23,24,25,21,19,20,13,14,7,9,8,10,15,17,16,18,6,4,5,11,12,3,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11,12,13)(14,15,16,17)(19,20)(21,22)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:51NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s4;s5;s1;s2;s6;s6;s7s11;s8s12;s9s11;s10s12;s13;s14;s19s20;s1;s1;s2;s2;s3;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2413372 0.1294007 0.0933927 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= 292 292 292 292 292 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 20503 NPrTT= 103888 LenC2= 16958 LenP2D= 51892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.16D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 287 289 289 290 290 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -999.696802299085 -999.853851286105 -0.157048987020 -1000.07479277561 -0.220941489503 -999.696752665572 0.378040110036 -1000.07430574306 -0.377553077487 -1000.12152433269 -0.047218589626 -1000.12158081980 -0.000056487113 -1000.12159625459 -0.000015434795 -1000.12136511556 0.000231139031 -1000.12137519127 -0.000010075711 -1000.12137022305 0.000004968225 -1000.12137704187 -0.000006818823 -1000.12137718674 -0.000000144871 -1000.12137719288 -0.000000006137 -1000.12137719304 -0.000000000162 -1000.12137719307 -0.000000000030 -1000.12137719317 -0.000000000098 -1000.12137719 17 9.965498323870e+02 -6.426174908169e+03 2.378541668029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295888 IEndB= 295888 NGot= 939524096 MDV= 939336355 LenX= 939336355 LenY= 939244710 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. 1.40403010e-01 -9.91662380e-01 2.53437201e-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 50 51 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001864551 0.001687552 -0.000712038 0.000191513 -0.000390315 -0.000337858 0.000900158 -0.021139350 -0.029067114 0.060427297 0.046250133 -0.004805890 -0.066482521 0.038516649 -0.007564040 0.003919359 -0.012782367 0.005888394 -0.017074683 -0.022093518 -0.011555429 0.026750715 -0.005994192 -0.008632089 -0.025400636 -0.006274907 0.022198687 0.017819951 -0.020043063 0.021830834 -0.030446068 -0.018768304 0.007483652 0.036602061 -0.023148479 0.008926524 -0.004642165 0.005865794 -0.006236075 0.003001898 0.004469788 0.012622643 0.009999406 -0.009802645 -0.019682303 0.004411004 0.014036349 -0.022611828 0.000190620 0.013940851 0.016469398 -0.016072406 -0.004775736 0.018377984 -0.005364337 0.006976263 -0.006544127 0.003406584 0.003372591 0.008584996 0.000314832 0.013442648 0.005439287 -0.002106374 0.000205429 -0.003323597 0.000334957 -0.001415087 0.003504735 0.002308943 -0.000486498 -0.000826105 0.000979414 -0.001736495 0.001556499 -0.000018159 0.000130664 -0.005920094 0.005157035 0.001016525 -0.004926473 -0.002598027 0.004640021 -0.004630680 0.005212387 0.007186363 0.000880012 -0.008700803 0.001016512 0.000000967 -0.002172757 -0.004155343 -0.005649389 0.003558935 -0.008103953 -0.000907288 -0.005204699 -0.004758057 -0.001705196 0.006815788 -0.002851972 -0.000654058 -0.005713252 -0.001994792 0.003894036 0.004682927 -0.004631237 0.003263588 -0.002823040 0.005165212 -0.003733068 0.003050942 0.001784587 0.006141745 0.000109466 0.006880169 0.002182300 0.006822986 -0.002698149 -0.001414194 -0.002259080 -0.005589109 -0.011623754 -0.004342154 -0.000552091 0.003856190 -0.002245670 0.002613344 0.012739468 -0.003406835 -0.004270782 -0.002202963 0.000810046 0.007283179 -0.000146488 0.003508854 0.008778435 -0.004428573 -0.000578876 0.000366719 -0.010205272 0.000848892 -0.003684236 0.004673595 0.005005629 -0.000009974 -0.003288560 -0.007629968 -0.005910651 0.003456271 -0.003724639 0.002435523 0.009362736 0.066482521 0.012948291 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1000.15710850619 -1000.15751373044 -0.000405224249 -1000.15751477453 -0.000001044090 -1000.15741238778 0.000102386755 -1000.15742013839 -0.000007750609 -1000.15741536486 0.000004773528 -1000.15742156288 -0.000006198018 -1000.15742174197 -0.000000179089 -1000.15742174285 -0.000000000887 -1000.15742174308 -0.000000000229 -1000.15742174310 -0.000000000018 -1000.15742174 11 9.947992358022e+02 -6.358439960854e+03 2.345699179313e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295888 IEndB= 295888 NGot= 939524096 MDV= 939336355 LenX= 939336355 LenY= 939244710 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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 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 V V V V V V V V V V V V V V V V V V V V V V V -14.011001 -14.010933 -9.930356 -9.930234 -9.923698 -9.923567 -9.923340 -9.923316 -9.899831 -9.898958 -9.892638 -9.892030 -9.891707 -9.888463 -9.886015 -9.885743 -9.885008 -9.884665 -9.884570 -9.883548 -9.883443 -9.882403 -9.882093 -9.882090 -9.881434 -0.856186 -0.856050 -0.770698 -0.752730 -0.747238 -0.704731 -0.666574 -0.666454 -0.662465 -0.658936 -0.656784 -0.644960 -0.644205 -0.616459 -0.585572 -0.562471 -0.532835 -0.529199 -0.528364 -0.514126 -0.503634 -0.488587 -0.464823 -0.462562 -0.445228 -0.429713 -0.425151 -0.409581 -0.406039 -0.405974 -0.397226 -0.392516 -0.385979 -0.385702 -0.372753 -0.370665 -0.361486 -0.359091 -0.358744 -0.357681 -0.357621 -0.356985 -0.346500 -0.344983 -0.334320 -0.332300 -0.331748 -0.313680 -0.310812 -0.307000 -0.299464 -0.292473 -0.287091 -0.277763 -0.273335 -0.272192 -0.235675 -0.229417 -0.212423 -0.206703 -0.206075 -0.200872 -0.151973 -0.145833 -0.030175 -0.023479 -0.016756 -0.012738 -0.003881 0.001870 0.077298 0.077432 0.086717 0.088111 0.100258 0.100901 0.101869 0.104755 0.109221 0.110709 0.115734 0.119996 0.135041 0.137781 0.139110 0.143704 0.146523 0.147070 0.147243 0.147748 0.149528 0.156736 0.157805 0.162301 0.167292 0.172190 0.176531 0.178339 0.188070 0.189319 0.189546 0.206531 0.210054 0.214053 0.218046 0.218658 0.222449 0.222533 0.228890 0.234176 0.241584 0.242623 0.244265 0.255927 0.260019 0.264761 0.272404 0.284102 0.287315 0.292983 0.300679 0.312068 0.313462 0.320810 0.321437 0.327405 0.329362 0.332781 0.334744 0.338411 0.344342 0.347719 0.351261 0.353742 0.356010 0.361490 0.363373 0.366167 0.367591 0.371057 0.375439 0.381582 0.385016 0.386901 0.393480 0.396700 0.402775 0.404896 0.412843 0.418532 0.423224 0.429449 0.436087 0.437534 0.438784 0.445517 0.447967 0.451862 0.453492 0.455606 0.470864 0.474585 0.479039 0.483706 0.490985 0.500973 0.509155 0.519508 0.535702 0.542227 0.553432 0.556779 0.560989 0.564864 0.580191 0.588098 0.603011 0.610285 0.623568 0.631561 0.637358 0.646517 0.653742 0.658379 0.662038 0.666805 0.678082 0.704312 0.708527 0.711423 0.723287 0.743047 0.754378 0.764805 0.770734 0.781298 0.784298 0.806490 0.816973 0.850423 0.851238 0.897175 0.902257 0.909446 0.917688 0.925872 0.939179 0.955746 0.968323 0.974574 0.989526 0.992175 1.007942 1.017538 1.027361 1.031879 1.047320 1.049680 1.059419 1.059768 1.077435 1.081794 1.088905 1.092030 1.104154 1.105702 1.110210 1.117932 1.131184 1.135947 1.144189 1.151570 1.157845 1.177693 1.192436 1.197912 1.213743 1.234755 1.292059 1.320031 1.325567 1.340775 1.349739 1.381897 1.411011 1.427488 1.486035 1.506577 1.522815 1.530583 1.589585 1.591459 22.300146 22.400069 22.403883 22.532406 22.532508 22.570726 22.576145 22.576301 22.580839 22.599936 22.602617 22.614349 22.619878 22.665908 22.681990 22.687612 22.704783 22.760076 22.769837 22.775447 22.798597 22.815376 22.821290 31.566667 31.567402 22.047496 22.047500 15.957180 15.957196 15.958005 15.957995 15.958036 15.958020 15.956084 15.954758 15.955791 15.955856 15.956225 15.954529 15.954411 15.954297 15.954141 15.954383 15.954603 15.954558 15.954566 15.954519 15.954139 15.954622 15.953978 1.823710 1.823638 1.449538 1.501073 1.520426 1.518125 1.463926 1.467986 1.608223 1.616754 1.621412 1.567857 1.580618 1.549606 1.580114 1.598452 1.401407 1.455262 1.450759 1.516771 1.515810 1.359146 1.119098 1.183449 1.065241 1.306874 1.347289 1.347070 1.000378 1.001627 1.369680 1.343080 1.185744 1.182399 1.374101 1.350036 1.437576 1.156044 1.149070 0.993276 0.993320 1.190001 1.288909 1.280846 1.322536 1.182386 1.249134 1.303941 1.095107 1.084536 1.120266 1.378477 1.400696 1.424122 1.434357 1.401786 1.293590 1.297505 1.110025 1.161933 1.144698 1.205723 1.529705 1.530489 1.291917 1.416156 1.408342 1.407999 1.560686 1.548244 1.420396 1.423598 1.132756 1.134119 1.234118 1.177583 1.240997 1.270481 1.128394 1.265602 1.520500 1.544424 1.200502 1.254514 1.296449 1.152862 0.984134 0.976155 1.019279 0.994314 1.169715 1.240086 1.241787 1.201470 1.185070 1.265345 1.278251 1.275250 1.266416 1.395435 1.395651 1.083740 1.619300 1.126143 1.103503 1.383891 1.572008 1.581677 1.237240 1.412184 1.389996 1.462231 1.403444 1.293933 1.226831 1.284699 1.624104 1.314262 1.473566 1.475386 1.627333 1.836977 1.607789 1.726582 1.624788 1.731089 1.833947 1.130266 1.325936 1.613786 1.534927 1.459663 1.603341 1.914602 1.546344 1.692785 2.013860 1.638000 1.829494 1.809297 1.603354 2.069507 1.699318 1.630599 1.704747 1.600739 1.684141 1.851218 1.967848 1.651262 1.809759 1.764816 2.264856 1.975210 2.015859 1.865313 1.859234 2.058276 1.860985 1.845542 1.966517 2.273811 2.304217 2.217695 2.153926 1.982380 1.987087 1.923638 1.756105 1.838027 2.194949 1.789957 1.847120 1.982927 2.035514 2.325277 2.534666 2.166894 2.520879 2.440929 2.666112 3.090530 2.394364 2.656073 2.352883 2.423009 2.244250 2.150110 2.109298 2.373068 2.049845 2.532150 2.265384 2.401818 2.361845 2.314076 2.303868 2.391298 2.458701 3.056447 3.057475 2.819031 2.776596 2.867085 2.957338 2.835981 2.857514 2.881512 2.796477 2.685098 2.930642 2.802514 2.813535 2.876123 2.746800 2.654234 2.863528 3.025777 2.534705 2.524670 3.019307 2.997858 2.970039 2.847819 2.614023 2.592104 2.796785 2.785819 2.731826 2.722603 2.787492 2.733425 2.763831 2.718700 2.779634 2.747435 2.765692 2.830663 2.757716 2.656277 2.641236 2.839117 2.847725 2.813371 2.891079 2.838652 2.931591 3.016735 3.302708 3.056745 3.888138 3.917745 57.410624 57.406434 57.407676 57.391179 57.391420 57.407567 57.394247 57.394221 57.408135 57.408612 57.409183 57.409942 57.406674 57.398927 57.396429 57.396749 57.399542 57.390929 57.401201 57.398575 57.383366 57.383466 57.385172 80.069579 80.069567 9.947992358022D+02 PT7519.500S Fri Jun 2 02:23:03 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|50 H 1S|2S|51 H 1S|2S 1.15899 0.83131 0.79927 0.69419 0.98896 0.97039 1.16305 0.13443 0.10419 0.33671 1.15901 0.83127 0.80357 0.68923 0.97439 1.12096 1.02052 0.11585 0.29056 0.14950 1.17421 0.81376 0.71076 0.78550 0.87280 0.87697 0.92016 0.08654 0.06272 0.23884 1.17429 0.81381 0.75227 0.36405 0.86769 0.85544 0.91018 -0.05688 -0.01717 -0.21655 1.17428 0.81383 0.75095 0.35798 0.89005 0.85072 0.89604 -0.12915 0.00149 -0.17541 1.17435 0.81378 0.75759 0.37565 0.80530 0.91511 0.89119 0.06902 -0.15977 -0.15708 1.17431 0.81395 0.74809 0.55154 0.88578 0.85365 0.91361 0.16761 0.16202 0.22006 1.17431 0.81393 0.74776 0.55715 0.91387 0.84057 0.89713 0.12778 0.22062 0.22731 1.17430 0.81389 0.74867 0.54704 0.88595 0.85818 0.91237 0.09068 0.20179 0.19490 1.17430 0.81387 0.74918 0.54807 0.92266 0.83649 0.89504 0.14711 0.14415 0.20274 1.17436 0.81403 0.76518 0.29813 0.82719 0.85280 0.91543 -0.00593 0.06946 -0.16971 1.17437 0.81401 0.76727 0.28776 0.85146 0.83523 0.91101 -0.06238 0.06386 -0.07804 1.17434 0.81398 0.75125 0.53746 0.80918 0.92411 0.90625 0.22196 0.07864 0.24342 1.17433 0.81394 0.75198 0.53359 0.81013 0.93457 0.89789 0.21922 0.09720 0.17783 1.17428 0.81401 0.74607 0.53593 0.89652 0.87228 0.88682 0.12957 0.21595 0.11707 1.17426 0.81403 0.74443 0.53124 0.92588 0.85178 0.88542 0.14767 0.17052 0.13553 1.17428 0.81400 0.74553 0.53693 0.89170 0.86835 0.89558 0.13245 0.17796 0.17144 1.17426 0.81401 0.74394 0.53567 0.90579 0.86247 0.89433 0.06128 0.22443 0.18942 1.17438 0.81410 0.75498 0.51287 0.80146 0.93159 0.89328 0.21069 0.08654 0.06012 1.17438 0.81407 0.75429 0.51711 0.79903 0.92424 0.90274 0.21417 -0.01681 0.17252 1.17437 0.81413 0.75402 0.52094 0.80301 0.93604 0.88889 0.18463 0.13573 0.04143 1.17423 0.81439 0.73469 0.69342 0.95894 0.81027 0.93540 0.24132 0.11243 0.19211 1.17423 0.81439 0.73474 0.69324 0.85803 0.93981 0.90665 0.15322 0.22227 0.17012 1.17421 0.81438 0.73449 0.69450 0.84676 0.95794 0.90287 0.14722 0.22292 0.17234 1.17421 0.81438 0.73451 0.69440 0.95874 0.89738 0.85138 0.23154 0.17666 0.13328 0.51939 0.29220 0.52142 0.23396 0.52175 0.23427 0.52189 0.21044 0.52213 0.20797 0.52114 0.23767 0.52176 0.21168 0.52137 0.24320 0.52192 0.23502 0.52151 0.24283 0.52210 0.23505 0.52157 0.25233 0.52189 0.25192 0.52135 0.25077 0.51563 0.24463 0.51942 0.26075 0.51631 0.25985 0.51944 0.26158 0.51641 0.25967 0.51551 0.24358 0.51718 0.25152 0.51714 0.25184 0.51607 0.26443 0.51608 0.26394 0.51714 0.25127 0.51722 0.25205 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.181487 -0.154883 -0.542276 0.552877 0.569234 0.514859 -0.490613 -0.520438 -0.427756 -0.433601 0.459046 0.435460 -0.460588 -0.410672 -0.388494 -0.380756 -0.408211 -0.405599 -0.240007 -0.255720 -0.253188 -0.667192 -0.666702 -0.667630 -0.666481 0.188411 0.244625 0.243980 0.267674 0.269897 0.241196 0.266553 0.235422 0.243062 0.235655 0.242848 0.226097 0.226191 0.227879 0.239736 0.219826 0.223838 0.218985 0.223914 0.240912 0.231302 0.231022 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0.14724 0.14775 0.14953 0.15674 0.15781 0.16230 0.16729 0.17219 0.17653 0.17834 0.18807 0.18932 0.18955 0.20653 0.21005 0.21405 0.21805 0.21866 0.22245 0.22253 0.22889 0.23418 0.24158 0.24262 0.24427 0.25593 0.26002 0.26476 0.27240 0.28410 0.28732 0.29298 0.30068 0.31207 0.31346 0.32081 0.32144 0.32741 0.32936 0.33278 0.33474 0.33841 0.34434 0.34772 0.35126 0.35374 0.35601 0.36149 0.36337 0.36617 0.36759 0.37106 0.37544 0.38158 0.38502 0.38690 0.39348 0.39670 0.40277 0.40490 0.41284 0.41853 0.42322 0.42945 0.43609 0.43753 0.43878 0.44552 0.44797 0.45186 0.45349 0.45561 0.47086 0.47458 0.47904 0.48371 0.49098 0.50097 0.50915 0.51951 0.53570 0.54223 0.55343 0.55678 0.56099 0.56486 0.58019 0.58810 0.60301 0.61028 0.62357 0.63156 0.63736 0.64652 0.65374 0.65838 0.66204 0.66680 0.67808 0.70431 0.70853 0.71142 0.72329 0.74305 0.75438 0.76480 0.77073 0.78130 0.78430 0.80649 0.81697 0.85042 0.85124 0.89717 0.90226 0.90945 0.91769 0.92587 0.93918 0.95575 0.96832 0.97457 0.98953 0.99217 1.00794 1.01754 1.02736 1.03188 1.04732 1.04968 1.05942 1.05977 1.07744 1.08179 1.08890 1.09203 1.10415 1.10570 1.11021 1.11793 1.13118 1.13595 1.14419 1.15157 1.15785 1.17769 1.19244 1.19791 1.21374 1.23476 1.29206 1.32003 1.32557 1.34078 1.34974 1.38190 1.41101 1.42749 1.48604 1.50658 1.52281 1.53058 1.58958 1.59146 22.30015 22.40007 22.40388 22.53241 22.53251 22.57073 22.57614 22.57630 22.58084 22.59994 22.60262 22.61435 22.61988 22.66591 22.68199 22.68761 22.70478 22.76008 22.76984 22.77545 22.79860 22.81538 22.82129 31.56667 31.56740 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.01100 -14.01093 -9.93036 -9.93023 -9.92370 -9.92357 -9.92334 -9.92332 -9.89983 -9.89896 -9.89264 -9.89203 -9.89171 -9.88846 -9.88602 -9.88574 -9.88501 -9.88467 -9.88457 -9.88355 -9.88344 -9.88240 -9.88209 -9.88209 -9.88143 -0.85619 -0.85605 -0.77070 -0.75273 -0.74724 -0.70473 -0.66657 -0.66645 -0.66246 -0.65894 -0.65678 -0.64496 -0.64420 -0.61646 -0.58557 -0.56247 -0.53284 -0.52920 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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|50 H 1S|2S|51 H 1S|2S 1.15905 0.83126 0.80493 0.69852 1.02608 1.06681 1.00896 0.18783 0.22700 0.14397 1.15905 0.83125 0.80490 0.69881 0.95338 1.09487 1.05348 0.09260 0.26301 0.20337 1.17426 0.81385 0.71213 0.77186 0.86991 0.86310 0.91716 0.07037 0.06745 0.22800 1.17435 0.81391 0.74663 0.42721 0.86061 0.85366 0.87873 -0.05263 -0.01173 -0.16837 1.17435 0.81390 0.74660 0.42838 0.88350 0.84911 0.86073 -0.12955 -0.00503 -0.08504 1.17443 0.81384 0.75407 0.43335 0.82501 0.88863 0.85493 0.01929 -0.10988 -0.08285 1.17438 0.81396 0.74846 0.57350 0.87679 0.84793 0.88780 0.15568 0.15576 0.22423 1.17438 0.81396 0.74833 0.57254 0.90933 0.83989 0.86346 0.08720 0.21061 0.23413 1.17438 0.81393 0.74836 0.58100 0.87033 0.86304 0.88118 0.08855 0.19847 0.18168 1.17438 0.81392 0.74879 0.58138 0.92837 0.83136 0.85412 0.13733 0.13630 0.18960 1.17442 0.81408 0.76437 0.33821 0.81884 0.84728 0.90025 -0.00577 0.02195 -0.07126 1.17442 0.81408 0.76437 0.33814 0.85391 0.83522 0.87698 -0.08555 0.05116 -0.02069 1.17438 0.81402 0.75097 0.55272 0.82932 0.91058 0.87430 0.20736 0.04945 0.24511 1.17438 0.81399 0.75099 0.56698 0.83438 0.92001 0.86068 0.21176 0.08503 0.16816 1.17431 0.81408 0.74344 0.54700 0.88290 0.87653 0.87553 0.11434 0.21374 0.12638 1.17431 0.81408 0.74338 0.54723 0.92613 0.84795 0.86084 0.13828 0.16480 0.15273 1.17431 0.81408 0.74327 0.54596 0.88979 0.85642 0.88900 0.13423 0.15182 0.17786 1.17431 0.81407 0.74329 0.54522 0.89534 0.86537 0.87434 0.03440 0.22659 0.20385 1.17442 0.81414 0.75405 0.52881 0.82630 0.91695 0.86116 0.18855 0.08737 0.08817 1.17442 0.81412 0.75408 0.52885 0.82512 0.90684 0.87147 0.18834 -0.00445 0.18470 1.17442 0.81417 0.75374 0.53770 0.82074 0.92353 0.85915 0.14194 0.13666 0.08649 1.17426 0.81439 0.73329 0.70282 0.93193 0.85645 0.89575 0.21466 0.15201 0.17183 1.17426 0.81439 0.73331 0.70283 0.89761 0.94861 0.83800 0.19014 0.21796 0.12984 1.17426 0.81439 0.73329 0.70289 0.82102 0.95026 0.91282 0.13278 0.21957 0.18605 1.17426 0.81439 0.73329 0.70282 0.95586 0.87290 0.85534 0.22950 0.16411 0.14482 0.51219 0.27750 0.51714 0.25422 0.51723 0.25489 0.51569 0.23709 0.51537 0.23497 0.51650 0.24767 0.51441 0.22834 0.51854 0.24988 0.51864 0.24951 0.51844 0.24933 0.51858 0.24956 0.51676 0.26304 0.51667 0.26314 0.51645 0.26087 0.51116 0.25784 0.51109 0.25852 0.51368 0.27292 0.51117 0.25831 0.51373 0.27300 0.51100 0.25746 0.51112 0.25782 0.51112 0.25848 0.51366 0.27298 0.51371 0.27294 0.51105 0.25768 0.51114 0.25828 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.154404 -0.154722 -0.488089 0.477631 0.463056 0.429176 -0.458493 -0.453837 -0.400911 -0.395554 0.397649 0.397963 -0.408220 -0.386381 -0.368236 -0.369725 -0.376737 -0.376784 -0.239916 -0.243477 -0.248539 -0.647386 -0.646953 -0.647333 -0.647300 0.210313 0.228634 0.227886 0.247220 0.249656 0.235827 0.257245 0.231583 0.231854 0.232231 0.231861 0.220208 0.220191 0.222680 0.230999 0.230394 0.213397 0.230518 0.213263 0.231538 0.231056 0.230401 0.213359 0.213354 0.231271 0.230580 0.00000 -3.45389706e-03 -1.14651732e+00 3.68641621e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0088 -2.9142 0.9370 3.0611 -110.5882 -138.3377 -141.8731 0.4729 -0.1218 -2.2440 19.6781 -8.0714 -11.6068 0.4729 -0.1218 -2.2440 23.2246 30.9470 -1.4295 -19.5136 -124.9673 29.8938 -2.1939 7.5437 15.6905 -8.5887 -8236.3639 -4751.6068 -1004.4123 17.5516 -174.6461 -60.6849 107.3331 -30.4490 67.3589 -2140.3906 -1736.0690 -971.1188 -64.6177 119.5264 3.9888 0 -1000.1574217 8.057E-9 5.227E-5 14.6302068,-6.0008601,-8.6293467,0.3515657,-0.0905559,-1.6683361 C01 [X(C23H26N2)] -0.0034539 -1.1465173 0.3686416 @ 0.000218404 0.000024604 0.000044134 -0.000058627 0.000044275 0.000041529 0.000000051 -0.000028180 0.000086644 0.000066114 -0.000043194 -0.000132246 0.000006700 0.000091219 -0.000029792 0.000005883 -0.000023493 -0.000068913 0.000067541 0.000108859 0.000087153 -0.000054063 0.000003010 0.000046137 -0.000162800 -0.000046743 0.000130455 0.000070399 -0.000102714 0.000062372 -0.000097983 -0.000123251 -0.000121467 0.000098642 0.000005687 -0.000067862 0.000011509 -0.000019265 -0.000005869 -0.000005234 0.000012379 0.000046373 -0.000030837 -0.000052169 0.000073599 -0.000007169 -0.000026314 0.000042619 0.000119309 0.000209047 0.000001162 -0.000110327 0.000040603 -0.000027329 0.000009123 0.000017059 0.000018959 0.000006971 -0.000022094 -0.000023995 -0.000017733 -0.000011202 -0.000019936 -0.000093564 0.000076029 0.000088292 -0.000060390 -0.000096055 -0.000079369 0.000008693 -0.000016342 0.000003782 0.000020387 -0.000012577 -0.000016291 -0.000026187 -0.000001807 -0.000049920 -0.000004481 -0.000003441 -0.000002134 0.000013350 -0.000005486 -0.000011802 0.000033494 0.000006433 -0.000026193 -0.000009655 0.000023309 -0.000010411 0.000007565 -0.000002248 0.000000048 -0.000006550 -0.000019785 -0.000020405 0.000028317 0.000050809 -0.000009914 -0.000015053 0.000006224 -0.000016293 0.000065852 -0.000002356 -0.000028559 0.000010406 0.000002732 0.000000655 0.000008600 -0.000012168 -0.000005686 -0.000005146 -0.000000406 -0.000008620 0.000004206 -0.000013926 -0.000001902 -0.000047354 0.000017292 0.000035648 0.000012934 0.000026425 0.000024523 0.000008682 -0.000043609 0.000021333 0.000001193 -0.000010291 -0.000046992 -0.000038628 0.000019058 -0.000009156 -0.000027047 -0.000050116 0.000003545 -0.000010871 -0.000015847 -0.000005537 -0.000001085 -0.000003226 0.000004600 -0.000005851 0.000014806 -0.000011391 -0.000016906 0.000005949 0.000003321 0.000005969 0.000005228 0.000004837 0.000003249 -0.000002731 -0.000013735 304.25949999999983 AuxInfo=1/0/N:22,23,24,25,21,19,20,13,14,7,9,8,10,15,17,16,18,6,4,5,11,12,3,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11,12,13)(14,15,16,17)(19,20)(21,22)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:51NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s4;s5;s1;s2;s6;s6;s7s11;s8s12;s9s11;s10s12;s13;s14;s19s20;s1;s1;s2;s2;s3;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000067215 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C23H26N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.25949999999983 0 1 AuxInfo=1/0/N:22,23,24,25,21,19,20,13,14,7,9,8,10,15,17,16,18,6,4,5,11,12,3,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11,12,13)(14,15,16,17)(19,20)(21,22)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:51NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s4;s5;s1;s2;s6;s6;s7s11;s8s12;s9s11;s10s12;s13;s14;s19s20;s1;s1;s2;s2;s3;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5433.inp" -scrdir="/scratch/" chk=000067215-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000067215 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000268 0.000057 0.061794 0.016764 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.903140e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2017.7841314748 302 704 302 89 89 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 51 51 51 1.00e+00 60 F C23H26N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.25949999999983 AuxInfo=1/0/N:22,23,24,25,21,19,20,13,14,7,9,8,10,15,17,16,18,6,4,5,11,12,3,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11,12,13)(14,15,16,17)(19,20)(21,22)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:51NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s4;s5;s1;s2;s6;s6;s7s11;s8s12;s9s11;s10s12;s13;s14;s19s20;s1;s1;s2;s2;s3;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2413372 0.1294007 0.0933927 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= 20503 NPrTT= 103888 LenC2= 16958 LenP2D= 51892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.16D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 290 290 290 290 290 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -999.773499733172 -999.909309928235 -0.135810195062 -1000.10131279736 -0.192002869123 -999.609340273392 0.491972523965 -1000.09498806283 -0.485647789440 -1000.15744969174 -0.062461628909 -1000.15760832316 -0.000158631414 -1000.15763347396 -0.000025150805 -1000.15738575602 0.000247717940 -1000.15739548351 -0.000009727489 -1000.15739118231 0.000004301204 -1000.15739736436 -0.000006182056 -1000.15739760006 -0.000000235696 -1000.15739761142 -0.000000011360 -1000.15739761161 -0.000000000192 -1000.15739761173 -0.000000000117 -1000.15739761 16 9.947993875414e+02 -6.358440079542e+03 2.345699162914e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296392 IEndB= 296392 NGot= 939524096 MDV= 939335851 LenX= 939335851 LenY= 939244206 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523280 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= 700000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 5.97D+02 1.17D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 1.43D+02 1.89D+00. 153 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 6.28D-01 7.23D-02. 153 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 1.63D-04 1.46D-03. 91 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 1.64D-08 1.41D-05. 9 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 1.56D-12 1.06D-07. 3 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 2.34D-15 4.14D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 715 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.058 0.713 280.764 0.304 -0.706 207.813 543.185 2.312 479.317 0.051 -6.872 432.634 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8396.100S Fri Jun 2 02:58:25 2017 -14.01100 -14.01093 -9.93035 -9.93024 -9.92370 -9.92357 -9.92334 -9.92331 -9.89983 -9.89896 -9.89264 -9.89203 -9.89171 -9.88846 -9.88601 -9.88574 -9.88501 -9.88466 -9.88457 -9.88354 -9.88345 -9.88240 -9.88209 -9.88209 -9.88144 -0.85619 -0.85605 -0.77070 -0.75273 -0.74723 -0.70473 -0.66657 -0.66646 -0.66247 -0.65894 -0.65678 -0.64496 -0.64421 -0.61646 -0.58557 -0.56247 -0.53283 -0.52920 -0.52836 -0.51413 -0.50363 -0.48859 -0.46482 -0.46256 -0.44523 -0.42971 -0.42515 -0.40958 -0.40604 -0.40598 -0.39723 -0.39252 -0.38598 -0.38570 -0.37275 -0.37067 -0.36149 -0.35909 -0.35875 -0.35768 -0.35762 -0.35699 -0.34650 -0.34498 -0.33432 -0.33230 -0.33175 -0.31368 -0.31081 -0.30700 -0.29946 -0.29247 -0.28709 -0.27776 -0.27334 -0.27219 -0.23568 -0.22942 -0.21242 -0.20670 -0.20608 -0.20087 -0.15197 -0.14583 -0.03017 -0.02348 -0.01676 -0.01274 -0.00388 0.00187 0.07730 0.07743 0.08672 0.08811 0.10026 0.10090 0.10187 0.10475 0.10922 0.11071 0.11573 0.12000 0.13504 0.13777 0.13910 0.14370 0.14651 0.14705 0.14723 0.14773 0.14953 0.15673 0.15781 0.16230 0.16729 0.17219 0.17654 0.17834 0.18807 0.18932 0.18955 0.20653 0.21005 0.21405 0.21805 0.21866 0.22245 0.22252 0.22888 0.23418 0.24158 0.24263 0.24426 0.25593 0.26002 0.26476 0.27240 0.28411 0.28731 0.29299 0.30069 0.31206 0.31346 0.32081 0.32143 0.32740 0.32935 0.33280 0.33475 0.33841 0.34435 0.34772 0.35125 0.35374 0.35601 0.36148 0.36338 0.36617 0.36760 0.37106 0.37545 0.38159 0.38502 0.38691 0.39349 0.39669 0.40276 0.40490 0.41285 0.41854 0.42323 0.42945 0.43609 0.43754 0.43878 0.44551 0.44798 0.45187 0.45348 0.45560 0.47086 0.47459 0.47904 0.48371 0.49099 0.50097 0.50916 0.51952 0.53570 0.54224 0.55344 0.55678 0.56099 0.56486 0.58019 0.58810 0.60300 0.61029 0.62357 0.63157 0.63736 0.64652 0.65373 0.65838 0.66203 0.66681 0.67809 0.70431 0.70852 0.71142 0.72330 0.74304 0.75438 0.76481 0.77074 0.78130 0.78430 0.80649 0.81698 0.85042 0.85124 0.89717 0.90226 0.90944 0.91769 0.92587 0.93918 0.95574 0.96832 0.97457 0.98953 0.99217 1.00794 1.01754 1.02735 1.03187 1.04732 1.04967 1.05941 1.05976 1.07743 1.08179 1.08891 1.09203 1.10416 1.10570 1.11020 1.11793 1.13118 1.13595 1.14418 1.15156 1.15785 1.17768 1.19243 1.19790 1.21373 1.23475 1.29205 1.32003 1.32557 1.34077 1.34973 1.38189 1.41101 1.42749 1.48603 1.50657 1.52281 1.53059 1.58959 1.59144 22.30015 22.40007 22.40388 22.53241 22.53251 22.57073 22.57614 22.57630 22.58084 22.59994 22.60262 22.61435 22.61988 22.66591 22.68199 22.68761 22.70478 22.76008 22.76984 22.77545 22.79860 22.81538 22.82129 31.56666 31.56740 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.154370 -0.154639 -0.488255 0.477756 0.462987 0.429151 -0.458503 -0.453855 -0.400892 -0.395490 0.397574 0.397855 -0.408176 -0.386311 -0.368136 -0.369656 -0.376728 -0.376735 -0.239924 -0.243441 -0.248536 -0.647464 -0.646930 -0.647341 -0.647358 0.210332 0.228612 0.227893 0.247210 0.249658 0.235805 0.257211 0.231560 0.231841 0.232234 0.231836 0.220207 0.220176 0.222682 0.231009 0.230396 0.213416 0.230503 0.213261 0.231525 0.231055 0.230399 0.213364 0.213375 0.231280 0.230579 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N N C C C C C C C C C C C C C C C C C C C C C C C -0.154370 -0.154639 -0.277923 0.477756 0.462987 0.429151 -0.229891 -0.225962 -0.153682 -0.145832 0.397574 0.397855 -0.172371 -0.129100 -0.136576 -0.137815 -0.144494 -0.144899 -0.019716 -0.023265 -0.025854 0.027357 0.028359 0.027477 0.027876 0.00000 -8.97601069e-03 -1.15981300e+00 3.24228024e-01 3.37058268e+02 7.12558760e-01 2.80763982e+02 3.03700647e-01 -7.05578844e-01 2.07813290e+02 -5.6051 -0.0007 -0.0002 0.0005 2.0422 11.1160 20.4252 24.6786 28.0766 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2532 24.6088 27.9688 35.0212 40.3134 56.2341 76.2735 78.3803 81.2121 85.5718 112.7395 121.4942 170.5221 174.3004 201.7426 207.7777 211.2357 221.7106 231.7701 243.8555 285.0912 306.6196 340.1572 365.8103 395.2406 403.1004 416.4542 419.3143 423.0189 467.5910 473.5409 488.5560 516.4262 520.1027 557.2280 567.9619 615.7171 620.2366 633.0172 641.0062 702.6665 705.5869 717.1540 735.5817 747.7179 758.5879 798.1615 804.9844 808.2875 810.0136 836.2092 855.4930 857.2119 858.2712 926.8167 939.7709 942.8867 945.4447 947.6276 956.4605 963.1822 978.1382 990.2766 992.8212 998.8422 1000.8814 1026.5929 1056.2414 1059.3540 1080.0931 1109.3141 1110.1629 1111.7509 1112.7615 1127.9408 1132.9103 1160.1409 1165.7382 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