Gaussian 09 GINC-KIMIK2026 CBGUSER 000033297 EM64L-G09RevD.01 2-May-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 344.2356999999997 0 1 AuxInfo=1/0/N:11,12,27,8,9,25,26,23,24,16,17,18,19,7,10,13,15,20,22,21,14,6,5,4,2,3,1/E:(1,2)(4,5)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:53OO1OO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s1s7;s8;s9;;s1s2s13;s6;s13;s13;s15s16;s15s17;;s4s6s20;s3s20;s20;s22;s23;s24s25;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;s6;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6485.inp" -scrdir="/scratch/" chk=000033297.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 000033297 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 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 R54 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 15 15 16 16 17 17 18 19 20 20 20 22 23 23 24 24 25 25 26 27 27 27 10 14 14 22 27 21 7 8 9 15 21 46 10 28 29 11 30 31 12 32 33 34 35 36 37 38 39 40 41 14 16 17 18 19 18 42 19 43 44 45 21 22 23 24 25 47 26 48 26 49 50 51 52 53 1.4216 1.3617 1.2213 1.3629 1.4259 1.2263 1.4625 1.4624 1.4624 1.3952 1.4013 1.0162 1.5203 1.0987 1.0922 1.5193 1.0976 1.0952 1.5193 1.0972 1.0949 1.0941 1.0973 1.0943 1.0954 1.096 1.0956 1.0942 1.0964 1.4847 1.3949 1.3948 1.3949 1.3948 1.3947 1.087 1.3948 1.0867 1.0808 1.0872 1.4865 1.3948 1.3949 1.395 1.3949 1.0859 1.3949 1.0845 1.3948 1.0862 1.0862 1.0954 1.0954 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 10 22 7 7 8 15 15 21 5 5 5 10 10 28 5 5 5 11 11 30 5 5 5 12 12 32 1 1 1 7 7 34 8 8 8 36 36 37 9 9 9 39 39 40 14 14 16 1 1 2 6 6 18 13 13 18 13 13 19 15 15 16 15 15 17 21 21 22 4 4 6 3 3 20 20 20 25 22 22 26 23 23 26 24 24 25 3 3 3 51 51 52 1 3 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 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 14 27 8 9 9 21 46 46 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 7 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 16 17 17 2 13 13 18 19 19 18 42 42 19 43 43 16 44 44 17 45 45 22 23 23 6 20 20 20 24 24 25 47 47 26 48 48 26 49 49 25 50 50 51 52 53 52 53 53 116.0631 117.012 110.4576 110.4492 110.464 128.0025 113.8656 118.0752 110.6761 111.9201 113.4657 110.6048 105.247 104.5891 111.1793 111.8629 110.2775 109.383 106.8515 107.0806 111.1889 112.0549 110.4344 109.6232 105.666 107.6167 108.7456 106.179 111.5359 111.5704 111.9518 106.7181 112.5468 111.7682 109.4747 109.0162 106.4896 107.2776 112.1671 112.8806 109.2438 109.3559 106.9649 105.8693 119.9807 120.0228 119.9966 125.9697 110.7686 123.2617 119.999 119.9979 120.0031 120.0077 120.8143 119.1778 120.0001 121.5696 118.4261 119.9923 124.4212 115.5864 120.0002 120.7922 119.2075 120.8847 119.1078 120.0075 126.8524 117.7564 115.3804 120.9073 119.0983 119.9944 119.9935 122.5313 117.4338 120.0028 124.1938 115.8034 120.0033 120.0305 119.964 119.9985 120.0774 119.924 111.6636 111.6714 107.0659 112.4591 106.7847 106.797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 10 10 27 27 22 22 22 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 21 21 46 46 15 15 46 46 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 16 16 17 17 14 14 17 17 14 14 16 16 6 6 19 19 6 6 18 18 13 13 42 42 13 13 43 43 22 22 23 23 21 21 23 23 21 21 22 22 3 3 20 20 20 20 47 47 22 22 48 48 23 23 49 49 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 10 10 10 14 14 22 22 27 27 27 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 15 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 7 34 35 2 13 20 24 51 52 53 10 28 29 10 28 29 11 30 31 11 30 31 12 32 33 12 32 33 18 19 18 19 4 20 4 20 1 34 35 1 34 35 1 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 1 2 1 2 18 42 18 42 19 43 19 43 16 44 16 44 17 45 17 45 15 44 15 44 15 45 15 45 4 6 4 6 3 24 3 24 25 47 25 47 26 48 26 48 26 49 26 49 25 50 25 50 24 50 24 50 -89.996 149.8246 33.9438 -0.006 -179.938 -179.9956 -0.0316 -63.4329 63.4486 -179.9826 79.2659 -44.6051 -162.6834 -158.2308 77.8982 -40.1801 -177.5027 59.8837 -59.1704 60.0028 -62.6109 178.3351 57.5001 -65.5706 174.4678 179.9996 56.9289 -63.0327 -0.0006 -179.9392 -177.1805 2.8809 -0.0017 -178.7658 177.0753 -1.6887 179.2573 -63.9625 55.5651 -56.1199 60.6603 -179.812 56.3004 173.0806 -67.3917 -74.6871 48.384 167.0971 49.3462 172.4173 -68.8697 164.9345 -71.9944 46.7186 42.5546 -81.5284 160.9757 167.0101 42.9271 -74.5688 -77.2876 158.6295 41.1335 -150.0574 30.0084 29.961 -149.9732 -179.9777 0.2031 0.0039 -179.8152 179.9734 0.7216 -0.0082 -179.26 -179.9463 0.008 -0.0077 179.9466 179.942 -0.1987 0.0034 179.8627 0.004 -179.9542 179.8261 -0.1321 0.0045 -179.8569 179.2797 -0.5818 -28.8792 150.0032 151.1132 -30.0044 -0.0342 -179.9978 179.9735 0.0099 179.9941 -2.4065 -0.0134 177.586 -179.9604 0.0602 0.0038 -179.9755 0.0032 179.4609 -177.7164 1.7412 -0.014 -179.87 179.967 0.1111 0.0105 179.8667 -179.4475 0.4087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 275 318 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 53 53 53 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= 23005 NPrTT= 117048 LenC2= 15573 LenP2D= 47458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 5.35D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00254 0.00441 0.00494 0.00582 0.00602 0.00831 0.01022 0.01183 0.01380 0.01605 0.01701 0.01727 0.01789 0.01805 0.01882 0.02046 0.02107 0.02126 0.02143 0.02150 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02159 0.02162 0.02172 0.02198 0.02206 0.02304 0.02431 0.04275 0.04510 0.04688 0.05003 0.05433 0.05448 0.05532 0.05543 0.05592 0.05653 0.05738 0.05780 0.06059 0.06608 0.09004 0.09514 0.09608 0.09977 0.10740 0.11532 0.12609 0.12968 0.13119 0.13523 0.14397 0.15478 0.15833 0.15918 0.15957 0.15962 0.15996 0.15999 0.16000 0.16001 0.16003 0.16011 0.16017 0.16046 0.16064 0.16091 0.16216 0.16390 0.19270 0.19783 0.20448 0.21632 0.21951 0.22000 0.22303 0.22912 0.22958 0.23178 0.23675 0.24157 0.24302 0.24596 0.24876 0.25001 0.25296 0.25414 0.26705 0.28106 0.28493 0.30313 0.30542 0.31419 0.31964 0.32393 0.33647 0.33711 0.33927 0.33994 0.34109 0.34146 0.34169 0.34184 0.34192 0.34201 0.34231 0.34235 0.34308 0.34367 0.34425 0.34581 0.34779 0.35093 0.35125 0.35154 0.35236 0.35261 0.35291 0.35423 0.35748 0.36109 0.36524 0.37315 0.38500 0.39087 0.40857 0.41533 0.42378 0.42638 0.43294 0.43883 0.44771 0.45035 0.45984 0.46048 0.46342 0.46486 0.46505 0.46602 0.46856 0.48590 0.52902 0.53666 0.56672 0.89865 0.93787 RFO step: Lambda=-4.31651034D-09. 1 2 0.00150692 0.00000091 0.00000042 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 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 2.82521 2.64779 2.38041 2.63438 2.77030 2.38582 2.80409 2.80889 2.80863 2.67878 2.65728 1.93432 2.91473 2.09327 2.09458 2.91291 2.11792 2.09044 2.91192 2.11831 2.08787 2.08051 2.08267 2.08745 2.08660 2.09004 2.08785 2.08818 2.09009 2.80809 2.68157 2.68370 2.69047 2.69280 2.65635 2.06924 2.65170 2.06567 2.06127 2.07424 2.85601 2.69790 2.67488 2.67835 2.67128 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-0.00012 -0.00013 -0.00016 -0.00015 -0.00010 -0.00012 -0.00011 0.00034 0.00042 0.00040 0.00038 0.00046 0.00044 0.00037 0.00045 0.00043 -0.00027 -0.00029 -0.00027 -0.00028 0.00007 0.00000 0.00006 -0.00001 -0.00005 -0.00002 -0.00004 -0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00004 0.00002 0.00003 0.00001 -0.00004 -0.00007 0.00004 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00010 -0.00006 -0.00011 -0.00006 -0.00005 -0.00004 -0.00004 -0.00003 0.00004 0.00002 0.00003 0.00002 0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 2.82525 2.64783 2.38040 2.63439 2.77030 2.38582 2.80413 2.80887 2.80860 2.67877 2.65728 1.93432 2.91468 2.09329 2.09454 2.91290 2.11791 2.09045 2.91192 2.11830 2.08788 2.08052 2.08268 2.08746 2.08660 2.09004 2.08784 2.08818 2.09010 2.80810 2.68158 2.68370 2.69047 2.69280 2.65635 2.06924 2.65170 2.06567 2.06128 2.07424 2.85601 2.69789 2.67489 2.67835 2.67128 2.07234 2.67012 2.06679 2.66692 2.06805 2.07046 2.09143 2.09298 2.07719 2.02174 2.06240 1.99293 1.98103 1.99092 2.25002 2.02236 2.01008 1.91382 1.93569 1.94253 1.90311 1.90044 1.86715 1.97865 1.94879 1.87336 1.90902 1.88901 1.85991 1.97579 1.93585 1.88142 1.90691 1.89686 1.86308 1.93856 1.82305 1.90648 1.94119 1.92574 1.92634 1.95877 1.92116 1.92238 1.88606 1.87542 1.89839 1.92478 1.95793 1.91882 1.88987 1.89176 1.87887 2.06979 2.13489 2.07850 2.14227 1.95767 2.18324 2.14906 2.04743 2.08669 2.11828 2.06594 2.09896 2.09642 2.08153 2.10524 2.08185 2.08306 2.11826 2.10462 2.08941 2.08915 2.11220 2.09344 2.07524 2.15938 2.15502 1.96816 2.02208 2.16573 2.09486 2.11666 2.07668 2.08909 2.09349 2.10401 2.08567 2.08053 2.09816 2.10441 2.10549 2.08195 2.09575 1.94030 1.94362 1.82899 1.91698 1.91563 1.91655 -1.43642 2.75247 0.69165 -0.01085 3.13455 3.09341 -0.08285 -1.03824 1.10559 -3.10652 2.05307 -0.04972 -2.12626 -1.90758 2.27282 0.19627 -2.73186 1.38554 -0.64677 1.23348 -0.93231 -2.96462 1.12150 -1.02927 -3.06309 -2.83819 1.29423 -0.73959 -0.00945 3.13270 -3.10778 0.03437 -0.03290 3.07204 3.06568 -0.11257 -3.13209 -1.10954 1.03428 -1.00963 1.01292 -3.12644 1.02188 3.04443 -1.09493 -1.13650 0.96481 3.05800 1.05077 -3.13110 -1.03791 3.07057 -1.11130 0.98189 1.04268 -1.06541 3.12770 -3.07385 1.10124 -0.98884 -1.04710 3.12799 1.03792 -3.13156 0.01395 0.00997 -3.12771 3.14081 -0.00279 -0.00072 3.13887 -3.14090 0.00189 0.00063 -3.13977 -3.13934 0.00833 0.00169 -3.13383 3.13926 -0.00248 -0.00180 3.13965 -0.00044 3.13495 -3.13999 -0.00460 0.00063 -3.14082 3.14101 -0.00043 -0.94403 2.23411 2.12387 -0.98117 -0.12106 3.05369 3.09347 -0.01497 -3.05775 0.04181 0.01171 3.11127 -3.09815 0.03683 0.00741 -3.14080 -0.00075 3.12652 -3.10001 0.02726 0.00377 -3.13801 -3.13128 0.01013 -0.00711 3.13466 -3.13433 0.00744 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.008370 0.001507 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.620546e-08 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 R54 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 15 15 16 16 17 17 18 19 20 20 20 22 23 23 24 24 25 25 26 27 27 27 10 14 14 22 27 21 7 8 9 15 21 46 10 28 29 11 30 31 12 32 33 34 35 36 37 38 39 40 41 14 16 17 18 19 18 42 19 43 44 45 21 22 23 24 25 47 26 48 26 49 50 51 52 53 1.495 1.4012 1.2597 1.3941 1.466 1.2625 1.4839 1.4864 1.4863 1.4175 1.4062 1.0236 1.5424 1.1077 1.1084 1.5414 1.1208 1.1062 1.5409 1.121 1.1049 1.101 1.1021 1.1046 1.1042 1.106 1.1048 1.105 1.106 1.486 1.419 1.4202 1.4237 1.425 1.4057 1.095 1.4032 1.0931 1.0908 1.0976 1.5113 1.4277 1.4155 1.4173 1.4136 1.0966 1.413 1.0937 1.4113 1.0944 1.0956 1.1067 1.1076 1.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 10 22 7 7 8 15 15 21 5 5 5 10 10 28 5 5 5 11 11 30 5 5 5 12 12 32 1 1 1 7 7 34 8 8 8 36 36 37 9 9 9 39 39 40 14 14 16 1 1 2 6 6 18 13 13 18 13 13 19 15 15 16 15 15 17 21 21 22 4 4 6 3 3 20 20 20 25 22 22 26 23 23 26 24 24 25 3 3 3 51 51 52 1 3 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 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 14 27 8 9 9 21 46 46 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 7 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 16 17 17 2 13 13 18 19 19 18 42 42 19 43 43 16 44 44 17 45 45 22 23 23 6 20 20 20 24 24 25 47 47 26 48 48 26 49 49 25 50 50 51 52 53 52 53 53 115.8376 118.1674 114.1875 113.5007 114.0665 128.9178 115.872 115.1687 109.6591 110.9001 111.3052 109.0346 108.8882 106.9792 113.3715 111.6573 107.3357 109.3789 108.2298 106.5645 113.2092 110.9127 107.7962 109.2558 108.6819 106.7479 111.0678 104.4538 109.232 111.2209 110.3419 110.3706 112.23 110.0759 110.1427 108.0634 107.4534 108.7693 110.2815 112.1832 109.9379 108.2843 108.3884 107.6508 118.5908 122.3199 119.0893 122.7432 112.1662 125.0902 123.1333 117.3085 119.5582 121.3688 118.3704 120.2607 120.116 119.2635 120.6205 119.2814 119.3514 121.3662 120.5862 119.7146 119.6992 121.0195 119.9459 118.9026 123.7241 123.4727 112.7678 115.857 124.0871 120.0263 121.2757 118.9857 119.695 119.9485 120.551 119.4995 119.2053 120.2158 120.5737 120.636 119.2866 120.0774 111.1708 111.3611 104.794 109.8351 109.757 109.8102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 10 10 27 27 22 22 22 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 21 21 46 46 15 15 46 46 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 16 16 17 17 14 14 17 17 14 14 16 16 6 6 19 19 6 6 18 18 13 13 42 42 13 13 43 43 22 22 23 23 21 21 23 23 21 21 22 22 3 3 20 20 20 20 47 47 22 22 48 48 23 23 49 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 10 10 10 14 14 22 22 27 27 27 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 15 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 7 34 35 2 13 20 24 51 52 53 10 28 29 10 28 29 11 30 31 11 30 31 12 32 33 12 32 33 18 19 18 19 4 20 4 20 1 34 35 1 34 35 1 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 1 2 1 2 18 42 18 42 19 43 19 43 16 44 16 44 17 45 17 45 15 44 15 44 15 45 15 45 4 6 4 6 3 24 3 24 25 47 25 47 26 48 26 48 26 49 26 49 25 50 25 50 24 50 24 -82.293 157.7159 39.6402 -0.632 179.5872 177.2517 -4.7338 -59.5004 63.3323 -178.0037 117.7285 -2.7448 -121.7209 -109.2101 130.3166 11.3405 -156.5318 79.376 -37.0662 70.6749 -53.4173 -169.8595 64.2203 -59.008 -175.5365 -162.6604 74.1113 -42.4172 -0.5372 179.4951 -178.0608 1.9716 -1.8859 176.0162 175.6521 -6.4458 -179.4606 -63.5788 59.2551 -57.8608 58.021 -179.1451 58.533 174.4147 -62.7514 -65.1111 55.287 175.2171 60.2124 -179.3896 -59.4595 175.9363 -63.6657 56.2645 59.7221 -61.0675 179.1811 -176.1405 63.0699 -56.6815 -60.0154 179.195 59.4436 -179.4092 0.8162 0.5865 -179.1881 179.9511 -0.1597 -0.0448 179.8445 -179.9574 0.1093 0.0383 -179.895 -179.8695 0.4763 0.0974 -179.5568 179.8642 -0.1432 -0.1047 179.888 -0.0234 179.6236 -179.9106 -0.2636 0.0362 -179.9564 179.9686 -0.024 -54.0833 128.0085 121.6949 -56.2133 -6.9335 174.9658 177.2451 -0.8556 -175.1981 2.3939 0.6692 178.2612 -177.5125 2.1088 0.4237 -179.9549 -0.0426 179.1368 -177.6178 1.5616 0.2152 -179.7943 -179.4101 0.5804 -0.4066 179.603 -179.583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 344.2356999999997 AuxInfo=1/0/N:11,12,27,8,9,25,26,23,24,16,17,18,19,7,10,13,15,20,22,21,14,6,5,4,2,3,1/E:(1,2)(4,5)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:53OO1OO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s1s7;s8;s9;;s1s2s13;s6;s13;s13;s15s16;s15s17;;s4s6s20;s3s20;s20;s22;s23;s24s25;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;s6;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6290806 0.0465198 0.0447664 -13.98226 -10.01569 -10.00659 -9.97641 -9.95552 -9.94985 -9.93782 -9.92227 -9.92030 -9.91672 -9.91095 -9.90949 -9.90930 -9.90889 -9.90871 -9.90833 -9.90711 -9.90512 -9.90294 -9.89300 -9.87557 -9.87027 -1.02623 -0.99999 -0.97225 -0.94409 -0.87828 -0.84975 -0.80194 -0.78689 -0.72229 -0.70874 -0.70044 -0.69016 -0.68842 -0.68271 -0.65167 -0.64511 -0.61052 -0.58904 -0.57722 -0.56778 -0.55904 -0.54888 -0.52771 -0.51105 -0.50772 -0.50549 -0.49111 -0.47185 -0.46008 -0.44464 -0.43858 -0.43381 -0.43117 -0.42502 -0.41541 -0.41273 -0.41071 -0.40012 -0.39683 -0.39263 -0.39148 -0.38654 -0.38304 -0.37955 -0.37373 -0.36049 -0.35471 -0.35188 -0.33992 -0.33755 -0.33362 -0.33228 -0.32787 -0.32500 -0.31625 -0.31231 -0.31032 -0.30487 -0.29490 -0.29259 -0.28370 -0.28296 -0.27882 -0.27619 -0.24942 -0.24436 -0.23232 -0.22244 -0.20679 -0.19973 -0.19770 -0.16381 -0.07722 -0.05459 -0.03779 -0.03690 0.00037 0.02880 0.04726 0.05231 0.06931 0.08932 0.09071 0.09106 0.09269 0.10171 0.10713 0.10984 0.11652 0.11873 0.12183 0.12749 0.13060 0.14206 0.14394 0.14863 0.15089 0.15498 0.15800 0.16240 0.16630 0.16767 0.17002 0.17104 0.17747 0.17802 0.18908 0.19264 0.19344 0.19511 0.19703 0.20695 0.20822 0.21271 0.21376 0.22191 0.22243 0.22698 0.23223 0.23669 0.23734 0.24138 0.25397 0.25611 0.25919 0.26558 0.27035 0.27120 0.27733 0.28047 0.28535 0.28923 0.29347 0.30202 0.30325 0.30567 0.31158 0.31356 0.31778 0.32289 0.32731 0.33112 0.33775 0.34167 0.34789 0.34975 0.35569 0.35896 0.35923 0.36246 0.36756 0.37121 0.37521 0.38010 0.38483 0.38789 0.39291 0.39854 0.40350 0.40893 0.41375 0.42340 0.42533 0.42766 0.43069 0.43394 0.44187 0.44903 0.45148 0.45794 0.47043 0.47204 0.47861 0.48180 0.48745 0.49489 0.50027 0.50631 0.51160 0.51422 0.52036 0.53022 0.53775 0.55333 0.57343 0.58364 0.59738 0.61649 0.61985 0.62820 0.63465 0.64962 0.65317 0.66024 0.67076 0.69076 0.70956 0.70996 0.72299 0.73279 0.74883 0.75640 0.77448 0.78877 0.79680 0.80407 0.80913 0.82074 0.83366 0.85690 0.86806 0.87715 0.88731 0.89292 0.89779 0.91350 0.91579 0.92121 0.93228 0.94345 0.95031 0.96193 0.96521 0.97240 0.97535 0.98272 0.98734 1.00535 1.00998 1.03153 1.04282 1.05383 1.05641 1.06242 1.06608 1.07554 1.08917 1.10166 1.10570 1.10724 1.11738 1.12766 1.14167 1.15593 1.16328 1.17568 1.18395 1.19102 1.20150 1.21230 1.24392 1.27536 1.27652 1.30585 1.32005 1.33251 1.34448 1.37487 1.39984 1.41283 1.44952 1.47034 1.48322 1.54653 1.71411 1.73842 1.76729 1.81239 22.26985 22.32268 22.50708 22.50933 22.51221 22.52309 22.55245 22.57123 22.57863 22.58075 22.59604 22.60621 22.64992 22.66588 22.66853 22.66919 22.67960 22.70222 22.73998 22.79892 22.81106 31.50981 31.55251 41.52730 41.56642 41.56836 41.57387 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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-0.00617 -0.03175 0.00337 0.05986 0.01539 0.00509 -0.00034 0.00001 -0.01090 0.01111 -0.01257 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 52 H 1S 2S 53 H 1S 2S 1 -3.6738 4.3377 0.7164 5.7293 -105.7272 -151.1417 -164.2707 6.3773 12.4278 -2.9837 34.6527 -10.7619 -23.8908 6.3773 12.4278 -2.9837 -405.5007 15.8069 -14.5297 -85.6204 3.4200 31.3376 -12.5438 3.7912 -2.4646 -41.3949 -23925.5997 -1693.4642 -702.1802 678.0015 355.1927 9.3777 20.7053 -82.4970 6.1087 -4602.6750 -4947.1778 -424.9416 23.2234 -25.7999 19.8521 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.2356999999997 AuxInfo=1/0/N:11,12,27,8,9,25,26,23,24,16,17,18,19,7,10,13,15,20,22,21,14,6,5,4,2,3,1/E:(1,2)(4,5)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:53OO1OO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s1s7;s8;s9;;s1s2s13;s6;s13;s13;s15s16;s15s17;;s4s6s20;s3s20;s20;s22;s23;s24s25;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;s6;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6463075 0.0446271 0.0430080 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= 287 288 288 289 290 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 23005 NPrTT= 117048 LenC2= 15373 LenP2D= 46822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 5.76D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 289 289 289 289 289 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1224.05954015295 -1223.98027164408 0.079268508876 -1224.37792395634 -0.397652312262 -1224.51123264638 -0.133308690038 -1224.59966434096 -0.088431694588 -1224.60706012178 -0.007395780819 -1224.60793522398 -0.000875102196 -1224.60806814086 -0.000132916885 -1224.60809282227 -0.000024681402 -1224.60813465503 -0.000041832765 -1224.60814288362 -0.000008228586 -1224.60814037070 0.000002512918 -1224.60814347821 -0.000003107514 -1224.60814357142 -0.000000093202 -1224.60814357536 -0.000000003947 -1224.60814357548 -0.000000000121 -1224.60814357547 0.000000000015 -1224.60814358 17 1.220613846461e+03 -7.371882971812e+03 2.669261013565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 939524096 MDV= 939311171 LenX= 939311171 LenY= 939207046 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. -1.44536596e+00 1.70657590e+00 2.81872232e-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 52 53 8 8 8 8 7 7 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 -0.013703462 0.021744396 0.000981019 0.027302376 -0.044858595 -0.012308319 0.023608895 -0.012679871 -0.004255947 0.026662957 -0.052624553 0.011703154 -0.004372287 -0.002541147 0.000719018 -0.004928188 0.007073577 -0.001642450 -0.007013291 -0.002841285 -0.007815773 0.010255648 0.001317543 -0.012837219 0.003762271 -0.018025047 -0.006782342 0.029395414 0.010273987 -0.007521301 0.010415655 0.007675601 0.000687262 -0.000328113 -0.012760277 0.009109386 0.020670063 0.001634522 -0.001438583 -0.045676287 0.017463888 0.008536110 -0.013152899 -0.010204833 0.006778309 -0.003668841 -0.005032360 -0.000098378 -0.006538526 0.014868632 -0.001684941 0.015427861 -0.024748648 0.003574019 0.005331168 0.012236960 -0.005064419 0.029720653 0.013421122 -0.004252239 -0.020464693 0.032564861 -0.007528388 -0.019753560 -0.008920585 0.000112214 -0.010093437 0.010572899 0.002193422 -0.019426630 0.015128792 0.003238558 -0.001757417 0.016002858 0.004206034 -0.004532215 0.004056453 0.000341975 -0.005933010 -0.020502794 -0.005591099 -0.003179683 0.011731911 0.006897545 0.004460040 -0.009022632 0.000407563 -0.003643477 0.006949579 0.012966150 -0.006066555 0.002551715 -0.004477699 -0.000416275 0.006601426 0.013740123 0.006009967 0.005010912 -0.002379884 0.000422917 0.007051336 -0.000671564 0.000992235 -0.007679979 0.000788614 0.003245313 -0.003337617 0.003875726 -0.000860235 -0.004454728 -0.003897171 0.003501999 0.006190370 -0.000912892 -0.001049628 0.001074056 -0.005494876 -0.006663683 -0.001149777 0.000526229 0.003453882 -0.005099587 0.003686755 0.004085715 -0.003849520 -0.000639521 0.005773676 0.001192029 -0.000048517 -0.011702749 0.001522884 0.002077787 -0.003701150 0.005961690 -0.001099691 -0.006760449 0.002526928 -0.001066927 0.007119240 0.000709594 0.001443919 -0.000407109 -0.007103929 -0.001740736 -0.000653341 0.005976700 0.001699370 -0.005908405 0.001988545 0.000309121 -0.007404789 0.002885569 0.004330396 -0.007816065 0.004530500 -0.003260980 0.005958501 -0.003054068 -0.000417923 0.052624553 0.011636461 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1224.65002647054 -1224.65006191696 -0.000035446425 -1224.65021405438 -0.000152137418 -1224.65021599963 -0.000001945252 -1224.65021117604 0.000004823591 -1224.65022144259 -0.000010266551 -1224.65022239064 -0.000000948050 -1224.65022240425 -0.000000013611 -1224.65022240505 -0.000000000799 -1224.65022240511 -0.000000000053 -1224.65022240517 -0.000000000067 -1224.65022241 11 1.218622954552e+03 -7.294881412567e+03 2.632083977564e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 939524096 MDV= 939311171 LenX= 939311171 LenY= 939207046 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 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 V V V V V V V V V V -18.802159 -18.795416 -18.748986 -18.744591 -14.050970 -13.982084 -10.019430 -10.015485 -9.982824 -9.966200 -9.958108 -9.940233 -9.930389 -9.925935 -9.924249 -9.920694 -9.920309 -9.918163 -9.916693 -9.916633 -9.916037 -9.915721 -9.911736 -9.910547 -9.905274 -9.879324 -9.869079 -0.994783 -0.981877 -0.957783 -0.917398 -0.872027 -0.829047 -0.793094 -0.781353 -0.717642 -0.700254 -0.694356 -0.686505 -0.682399 -0.676227 -0.646490 -0.637610 -0.610259 -0.581798 -0.572631 -0.560045 -0.553446 -0.548693 -0.526253 -0.503468 -0.501284 -0.500645 -0.487584 -0.464495 -0.458220 -0.442284 -0.430300 -0.424544 -0.422366 -0.420984 -0.411285 -0.405730 -0.399622 -0.397899 -0.388257 -0.387339 -0.385909 -0.382865 -0.379882 -0.376586 -0.367074 -0.362134 -0.352162 -0.348442 -0.344541 -0.341193 -0.335100 -0.332176 -0.329899 -0.320635 -0.314186 -0.311116 -0.304241 -0.298737 -0.293047 -0.292289 -0.288626 -0.286970 -0.278636 -0.272996 -0.247982 -0.244377 -0.234091 -0.220831 -0.210801 -0.205596 -0.203609 -0.155092 -0.085828 -0.061885 -0.044098 -0.043358 -0.020263 0.022055 0.034654 0.053026 0.054247 0.082803 0.085781 0.087029 0.091896 0.094496 0.100781 0.101206 0.109032 0.111717 0.119771 0.120087 0.128380 0.132100 0.136313 0.137424 0.146108 0.149133 0.152029 0.155012 0.158840 0.160949 0.162091 0.163086 0.166626 0.169669 0.175380 0.180104 0.182968 0.185580 0.192233 0.197191 0.200139 0.204440 0.205800 0.211652 0.211811 0.219288 0.221843 0.224587 0.230049 0.232088 0.234722 0.243195 0.250350 0.256280 0.262037 0.265074 0.269850 0.270747 0.276670 0.282812 0.285466 0.290605 0.296488 0.297783 0.299163 0.307993 0.312331 0.314137 0.317728 0.323953 0.327259 0.333849 0.334902 0.338817 0.344526 0.350141 0.356739 0.359916 0.361563 0.365094 0.368758 0.373304 0.380246 0.382117 0.385984 0.390650 0.395828 0.398423 0.404587 0.407425 0.410828 0.412804 0.417193 0.421757 0.425188 0.432754 0.434661 0.438776 0.448135 0.454923 0.456712 0.459351 0.465576 0.476030 0.483694 0.492821 0.497336 0.501888 0.509783 0.514570 0.519452 0.528480 0.551323 0.565642 0.576771 0.595519 0.596515 0.609152 0.618954 0.627016 0.630884 0.653949 0.656922 0.668590 0.690730 0.708374 0.713415 0.716513 0.725663 0.751985 0.773936 0.787293 0.790142 0.793497 0.804026 0.829938 0.838026 0.845915 0.850418 0.862926 0.869008 0.879710 0.892337 0.900535 0.910979 0.918220 0.925675 0.930612 0.938400 0.944726 0.956424 0.963501 0.973968 0.981062 0.987464 0.994969 1.009981 1.025636 1.038391 1.044463 1.052193 1.053431 1.056739 1.068844 1.089170 1.094450 1.097626 1.102930 1.107991 1.118974 1.140965 1.151564 1.151931 1.174913 1.188785 1.190604 1.200677 1.220128 1.230393 1.250494 1.254788 1.280469 1.296595 1.323730 1.325633 1.352506 1.398602 1.404434 1.430948 1.452710 1.487270 1.517515 1.710956 1.724049 1.779528 1.783869 22.264332 22.309562 22.491415 22.496567 22.500581 22.512257 22.529968 22.564556 22.564744 22.570813 22.581997 22.586642 22.632321 22.647586 22.649646 22.659792 22.665768 22.678961 22.725851 22.766817 22.780157 31.494154 31.541479 41.531635 41.548409 41.559637 41.572017 29.116063 29.115761 29.117059 29.116891 22.044355 22.049856 15.956125 15.956718 15.955763 15.956972 15.958224 15.958163 15.952615 15.954942 15.955940 15.954448 15.953326 15.954348 15.959545 15.954531 15.955818 15.957829 15.954183 15.959290 15.954011 15.957107 15.956712 2.476040 2.524366 2.475323 2.806055 2.106941 1.727174 1.552834 1.567601 1.639100 1.654323 1.657333 1.615150 1.517049 1.506682 1.640131 1.587179 1.680386 1.623097 1.465687 1.513796 1.399810 1.597789 1.690143 1.485669 1.367425 1.394555 1.380494 1.560657 1.638325 1.374623 1.159998 1.342254 1.240526 1.223769 1.454502 1.430585 1.326114 1.183713 1.253512 1.555257 1.675377 1.240426 1.353786 1.391225 1.472031 1.648563 1.217246 1.254739 1.478918 1.596508 1.382397 1.394301 1.227074 1.394704 1.299633 1.367793 1.318287 1.334226 1.433253 1.760133 1.791366 1.465662 1.455296 1.647029 2.209768 1.275908 1.231751 2.439332 2.190946 1.897407 1.718713 1.715116 1.837519 1.692074 1.559441 1.433250 2.018892 2.020760 1.938826 1.365309 2.062940 1.419244 1.457028 1.534130 1.207169 1.335572 1.067287 1.285394 1.079998 1.779041 1.231523 1.192501 1.765647 1.341306 1.183031 1.184597 1.204966 1.333442 1.703440 1.501498 1.701250 1.252212 1.818768 1.272822 1.432437 1.406378 1.325799 1.142367 1.274467 1.681885 1.154882 1.464278 1.205225 1.406394 1.588235 1.319073 1.326482 1.276614 1.129976 1.374014 1.232525 1.580011 1.612475 1.451126 1.607702 1.284709 1.384783 1.596478 1.507632 1.392987 1.569354 1.745251 1.540345 1.774666 1.551330 1.476130 1.599337 1.517900 1.545969 1.493666 1.526970 1.465591 1.728254 1.795305 1.697971 1.859449 1.548925 1.434460 1.735266 1.664580 1.896476 1.876889 1.885800 1.843688 1.815039 1.822445 2.023240 2.175052 1.850265 1.745784 2.001250 1.973960 2.028689 2.002981 2.118502 2.035762 1.977454 1.926221 2.320625 2.036574 2.063774 1.921407 2.087616 2.016848 1.969790 2.448392 2.092009 1.959361 2.342182 1.975573 1.739917 1.905674 2.517131 2.012220 2.406688 2.150670 2.364914 2.228210 2.970091 2.096197 2.938149 2.716192 2.233857 2.114032 2.074378 2.220920 2.674959 2.437528 2.640623 2.424356 2.599294 2.595950 2.328820 2.497063 2.496641 2.513635 2.615309 2.603145 2.618933 2.710848 2.893510 2.751852 2.719901 2.781064 2.868401 2.720325 2.881912 2.762449 2.928904 2.837954 2.930206 2.870982 2.840111 2.886145 2.915322 2.987856 2.956385 2.922725 2.951290 2.775369 2.547799 2.900823 2.682184 2.684269 2.953052 2.608733 2.751720 2.621849 2.693187 2.696946 2.743865 2.622884 2.828122 2.808715 2.597260 2.779848 2.835421 2.953766 2.847526 2.744072 2.711461 2.772793 2.900750 2.924574 2.839632 2.856638 2.843232 2.720120 2.960151 2.942738 3.657472 2.920803 3.207112 3.911923 5.058631 5.079695 5.400867 5.296592 57.409663 57.409428 57.408835 57.404400 57.398531 57.400240 57.404201 57.406447 57.408855 57.407070 57.399978 57.401082 57.385663 57.394778 57.381975 57.382470 57.391663 57.397351 57.398541 57.382538 57.383126 80.072386 80.072075 105.848137 105.843594 105.842626 105.840079 1.218622954552D+03 PT25332.800S Tue May 2 21:15:08 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|52 H 1S|2S|53 H 1S|2S 1.13228 0.85937 0.94491 0.87767 1.03466 1.17619 1.25656 0.18134 0.31398 0.45617 1.13246 0.85921 0.97169 0.84679 1.28914 1.08976 1.02614 0.39603 0.25043 0.35912 1.13225 0.85939 0.94476 0.88316 1.15230 1.03009 1.28165 0.28869 0.18836 0.44004 1.13246 0.85920 0.97292 0.85070 1.32937 1.05551 1.01975 0.42121 0.20175 0.35591 1.15941 0.83082 0.83674 0.75008 0.91082 0.96400 1.14701 0.05566 0.09140 0.32289 1.15910 0.83111 0.82188 0.74733 0.98444 1.00665 1.14790 0.14294 0.18670 0.44025 1.17424 0.81412 0.73317 0.62060 0.81639 0.96168 0.89572 0.04313 0.17019 0.11756 1.17428 0.81419 0.73603 0.58840 0.87966 0.83143 0.94617 0.05577 0.09739 0.19215 1.17427 0.81421 0.73450 0.59152 0.93112 0.86333 0.86539 0.16571 0.05466 0.13185 1.17432 0.81409 0.74882 0.60197 0.69019 0.99036 0.94588 0.03925 0.22322 0.12180 1.17420 0.81432 0.72599 0.67884 0.87386 0.92691 0.92916 0.13284 0.24108 0.24143 1.17420 0.81430 0.72601 0.68236 0.91410 0.87984 0.93598 0.20980 0.15555 0.24807 1.17426 0.81387 0.75357 0.43584 0.89563 0.92935 0.82172 -0.05342 -0.22817 0.18653 1.17449 0.81380 0.80307 0.20811 0.91929 0.82511 0.75582 0.09379 0.10058 0.16711 1.17434 0.81402 0.77059 0.25558 0.83105 0.95900 0.81404 -0.10137 -0.18441 0.15839 1.17437 0.81390 0.75263 0.57476 0.92737 0.94098 0.75596 0.09090 0.16403 0.21479 1.17436 0.81397 0.75439 0.54385 0.93037 0.93010 0.76699 0.07286 0.12138 0.22625 1.17428 0.81402 0.75031 0.54334 0.93941 0.92960 0.78821 0.04815 0.12443 0.23153 1.17428 0.81406 0.74468 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0.80297 0.24012 0.90726 0.79651 0.74734 0.06460 0.11026 0.15511 1.17442 0.81408 0.76929 0.30697 0.81562 0.91743 0.82892 -0.10336 -0.12861 0.09978 1.17441 0.81395 0.75373 0.58433 0.92377 0.90224 0.77640 0.05899 0.17027 0.19902 1.17440 0.81399 0.75425 0.56279 0.92948 0.89064 0.78580 0.06192 0.14449 0.20617 1.17434 0.81405 0.75029 0.56202 0.93643 0.88576 0.80680 0.05731 0.13742 0.21800 1.17433 0.81409 0.74527 0.55574 0.92034 0.88876 0.82216 0.12101 0.17302 0.22918 1.17428 0.81386 0.74621 0.47867 0.88865 0.89482 0.84072 -0.06334 -0.05249 0.15119 1.17451 0.81396 0.78685 0.28385 0.88296 0.84021 0.76511 0.10133 0.06807 0.14772 1.17446 0.81381 0.77402 0.35867 0.94792 0.77283 0.80648 -0.00790 0.02923 0.13097 1.17440 0.81402 0.75321 0.54783 0.93114 0.88043 0.79575 0.17613 0.07355 0.21095 1.17431 0.81411 0.74710 0.52691 0.90930 0.89777 0.83081 0.13230 0.08164 0.24587 1.17438 0.81418 0.75170 0.52189 0.89778 0.90885 0.80937 -0.01716 0.17154 0.21858 1.17443 0.81411 0.75661 0.53751 0.93250 0.88531 0.77988 0.10323 0.06252 0.17452 1.17435 0.81431 0.74894 0.68971 0.81284 0.89737 0.92497 0.12477 0.18051 0.16829 0.51510 0.26821 0.51364 0.24223 0.51226 0.30565 0.51774 0.27512 0.51213 0.30441 0.51879 0.27759 0.51550 0.25995 0.51155 0.23824 0.51257 0.27668 0.50862 0.26561 0.50951 0.28254 0.50941 0.27474 0.50949 0.23314 0.50956 0.28603 0.51012 0.22027 0.51190 0.21816 0.50482 0.18392 0.51509 0.26190 0.49431 0.18356 0.51506 0.23041 0.51500 0.24057 0.51510 0.25076 0.51543 0.25453 0.51104 0.26263 0.51169 0.26993 0.51217 0.23378 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 52 53 O O O O N N 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 -0.284735 -0.265035 -0.245411 -0.220760 -0.096573 -0.461331 -0.383999 -0.326142 -0.325117 -0.300195 -0.675259 -0.700195 0.230320 0.187390 0.505449 -0.357094 -0.323930 -0.342406 -0.443909 0.127418 0.135445 0.199502 -0.357406 -0.360124 -0.251099 -0.220620 -0.536053 0.216694 0.244137 0.182092 0.207138 0.183465 0.203625 0.224551 0.250211 0.210755 0.225769 0.207940 0.215846 0.257370 0.204414 0.269611 0.269942 0.311265 0.223006 0.322134 0.254530 0.244426 0.234138 0.230045 0.226327 0.218384 0.254054 0.00000 -1.49018292e+00 1.75161515e+00 -7.38758135e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7877 4.4522 -1.8777 6.1395 -107.7847 -155.0272 -162.0196 3.6763 15.2554 5.3481 33.8258 -13.4167 -20.4091 3.6763 15.2554 5.3481 -393.7764 35.3477 -77.0689 -69.5833 34.8572 -73.0145 -16.3903 6.4729 -28.5329 -43.8745 -25119.5312 -1723.6348 -697.7357 491.5090 670.4580 60.8633 4.7790 -170.1116 -33.4556 -4871.8082 -5108.6958 -390.4410 260.1766 -61.3757 8.3107 0 -1224.6502224 4.893E-9 4.377E-6 25.1486371,-9.9749569,-15.1736802,2.7332071,11.3420526,3.9762073 C01 [X(C21H26N2O4)] -1.4901829 1.7516151 -0.7387581 @ -0.000008033 0.000013044 0.000002244 -0.000002761 0.000007860 -0.000002660 0.000000578 -0.000000897 -0.000015859 0.000004634 0.000000633 -0.000003395 0.000010417 -0.000006720 0.000001541 0.000000055 -0.000002283 0.000002389 -0.000023296 0.000007090 -0.000004254 0.000001228 0.000007235 0.000001773 -0.000001721 0.000005366 -0.000003543 0.000018322 0.000005972 0.000006732 -0.000000712 -0.000003766 0.000006358 0.000002667 0.000004774 -0.000002626 0.000001277 0.000000965 -0.000003342 -0.000002279 -0.000016564 0.000000805 -0.000000602 0.000000781 -0.000000897 -0.000002714 -0.000001011 0.000002119 -0.000001121 0.000003249 0.000002950 -0.000000098 -0.000000994 -0.000001243 -0.000000342 0.000000255 -0.000000426 0.000000225 -0.000009019 -0.000002222 -0.000001731 -0.000004816 -0.000002747 0.000002350 0.000000533 0.000006126 -0.000002159 0.000005409 0.000001733 -0.000003321 0.000000771 -0.000002927 0.000000523 -0.000003869 0.000001466 -0.000001046 -0.000003223 -0.000000379 0.000001167 0.000001235 0.000001255 -0.000000337 -0.000003342 0.000003675 0.000001110 -0.000000912 0.000001489 0.000000138 -0.000004250 0.000002560 -0.000001252 0.000001242 0.000005466 0.000000392 -0.000004141 0.000001553 0.000003314 0.000000521 -0.000000058 0.000001431 0.000002007 0.000000631 0.000001633 0.000000648 0.000002313 0.000001371 0.000000721 0.000006284 -0.000001848 0.000002521 0.000004834 0.000000072 0.000004151 0.000003323 0.000001358 -0.000000247 -0.000001658 -0.000000131 -0.000000629 -0.000004421 -0.000000296 -0.000001764 0.000000067 0.000001481 -0.000001470 -0.000004312 0.000001424 0.000000637 0.000002054 -0.000002001 -0.000001922 -0.000003107 -0.000000744 0.000001782 0.000002866 -0.000000565 0.000000928 -0.000000223 0.000000360 -0.000004089 0.000001748 0.000000636 -0.000001247 -0.000002621 -0.000000925 -0.000002716 0.000002665 -0.000001009 -0.000001752 0.000000542 -0.000000010 0.000000500 -0.000005351 0.000001216 0.000000787 -0.000006125 0.000001675 0.000000029 -0.000005163 344.2356999999997 AuxInfo=1/0/N:11,12,27,8,9,25,26,23,24,16,17,18,19,7,10,13,15,20,22,21,14,6,5,4,2,3,1/E:(1,2)(4,5)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:53OO1OO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s1s7;s8;s9;;s1s2s13;s6;s13;s13;s15s16;s15s17;;s4s6s20;s3s20;s20;s22;s23;s24s25;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;s6;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000033297 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H26N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.2356999999997 0 1 AuxInfo=1/0/N:11,12,27,8,9,25,26,23,24,16,17,18,19,7,10,13,15,20,22,21,14,6,5,4,2,3,1/E:(1,2)(4,5)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:53OO1OO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s1s7;s8;s9;;s1s2s13;s6;s13;s13;s15s16;s15s17;;s4s6s20;s3s20;s20;s22;s23;s24s25;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;s6;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8376.inp" -scrdir="/scratch/" chk=000033297-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 000033297 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 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| 0.000106 0.000028 0.063864 0.023713 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.269324e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2219.5242852836 322 752 322 99 99 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 53 53 53 1.00e+00 60 F C21H26N2O4 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 0 0 344.2356999999997 AuxInfo=1/0/N:11,12,27,8,9,25,26,23,24,16,17,18,19,7,10,13,15,20,22,21,14,6,5,4,2,3,1/E:(1,2)(4,5)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:53OO1OO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s1s7;s8;s9;;s1s2s13;s6;s13;s13;s15s16;s15s17;;s4s6s20;s3s20;s20;s22;s23;s24s25;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;s6;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6463075 0.0446271 0.0430080 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= 23005 NPrTT= 117048 LenC2= 15373 LenP2D= 46822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 5.76D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 289 289 289 289 289 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1224.12927187577 -1224.27464202583 -0.145370150061 -1224.33181421947 -0.057172193633 -1223.76941190762 0.562402311849 -1224.61366886157 -0.844256953958 -1224.64286271789 -0.029193856318 -1224.64958589600 -0.006723178102 -1224.65017192436 -0.000586028360 -1224.65020616119 -0.000034236838 -1224.65021679163 -0.000010630433 -1224.65018928813 0.000027503492 -1224.65019690566 -0.000007617524 -1224.65019226085 0.000004644813 -1224.65019767085 -0.000005410007 -1224.65019787883 -0.000000207976 -1224.65019788095 -0.000000002119 -1224.65019788111 -0.000000000161 -1224.65019788128 -0.000000000170 -1224.65019788126 0.000000000015 -1224.65019788 19 1.218623085401e+03 -7.294881822806e+03 2.632084254241e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334108 IEndB= 334108 NGot= 939524096 MDV= 939310635 LenX= 939310635 LenY= 939206510 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523240 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= 550000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.21D-14 1.00D-09 XBig12= 8.25D+02 1.84D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.21D-14 1.00D-09 XBig12= 2.19D+02 2.18D+00. 159 vectors produced by pass 2 Test12= 2.21D-14 1.00D-09 XBig12= 8.41D-01 6.94D-02. 159 vectors produced by pass 3 Test12= 2.21D-14 1.00D-09 XBig12= 4.51D-04 1.43D-03. 102 vectors produced by pass 4 Test12= 2.21D-14 1.00D-09 XBig12= 6.90D-08 1.91D-05. 13 vectors produced by pass 5 Test12= 2.21D-14 1.00D-09 XBig12= 7.14D-12 1.94D-07. 3 vectors produced by pass 6 Test12= 2.21D-14 1.00D-09 XBig12= 2.78D-15 4.59D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 754 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 451.842 11.530 245.532 4.439 -6.308 166.167 654.162 32.320 499.545 8.857 -44.187 299.294 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6684.100S Tue May 2 21:43:13 2017 -18.80215 -18.79542 -18.74898 -18.74459 -14.05097 -13.98206 -10.01943 -10.01549 -9.98282 -9.96620 -9.95810 -9.94023 -9.93038 -9.92593 -9.92425 -9.92069 -9.92031 -9.91816 -9.91669 -9.91664 -9.91603 -9.91571 -9.91174 -9.91054 -9.90528 -9.87933 -9.86908 -0.99478 -0.98187 -0.95778 -0.91740 -0.87203 -0.82904 -0.79309 -0.78135 -0.71764 -0.70025 -0.69436 -0.68650 -0.68240 -0.67622 -0.64649 -0.63761 -0.61026 -0.58180 -0.57263 -0.56004 -0.55345 -0.54869 -0.52625 -0.50347 -0.50128 -0.50064 -0.48758 -0.46450 -0.45822 -0.44228 -0.43030 -0.42454 -0.42236 -0.42098 -0.41128 -0.40573 -0.39962 -0.39790 -0.38826 -0.38734 -0.38591 -0.38286 -0.37988 -0.37659 -0.36707 -0.36213 -0.35216 -0.34844 -0.34454 -0.34119 -0.33510 -0.33218 -0.32990 -0.32064 -0.31419 -0.31112 -0.30424 -0.29874 -0.29305 -0.29229 -0.28862 -0.28697 -0.27864 -0.27300 -0.24798 -0.24438 -0.23409 -0.22083 -0.21080 -0.20559 -0.20361 -0.15508 -0.08583 -0.06188 -0.04410 -0.04336 -0.02026 0.02205 0.03466 0.05303 0.05424 0.08281 0.08578 0.08703 0.09190 0.09449 0.10078 0.10120 0.10903 0.11171 0.11978 0.12009 0.12838 0.13210 0.13631 0.13743 0.14611 0.14913 0.15203 0.15501 0.15884 0.16094 0.16209 0.16309 0.16662 0.16967 0.17539 0.18010 0.18297 0.18558 0.19224 0.19719 0.20014 0.20444 0.20580 0.21165 0.21180 0.21929 0.22186 0.22459 0.23005 0.23210 0.23473 0.24320 0.25035 0.25625 0.26203 0.26509 0.26985 0.27075 0.27669 0.28281 0.28548 0.29061 0.29649 0.29777 0.29915 0.30800 0.31234 0.31414 0.31774 0.32395 0.32725 0.33385 0.33489 0.33882 0.34453 0.35015 0.35672 0.35993 0.36157 0.36511 0.36876 0.37329 0.38022 0.38213 0.38598 0.39066 0.39584 0.39843 0.40458 0.40742 0.41083 0.41281 0.41718 0.42175 0.42521 0.43275 0.43465 0.43877 0.44811 0.45492 0.45671 0.45935 0.46557 0.47603 0.48370 0.49280 0.49734 0.50189 0.50981 0.51458 0.51946 0.52847 0.55132 0.56564 0.57677 0.59553 0.59653 0.60916 0.61895 0.62702 0.63093 0.65395 0.65696 0.66860 0.69073 0.70836 0.71343 0.71653 0.72566 0.75199 0.77397 0.78730 0.79015 0.79353 0.80403 0.82995 0.83803 0.84592 0.85043 0.86292 0.86901 0.87971 0.89234 0.90054 0.91098 0.91822 0.92567 0.93061 0.93839 0.94472 0.95643 0.96350 0.97396 0.98106 0.98746 0.99498 1.00998 1.02564 1.03839 1.04447 1.05220 1.05344 1.05674 1.06885 1.08917 1.09445 1.09764 1.10295 1.10800 1.11897 1.14100 1.15158 1.15193 1.17493 1.18879 1.19060 1.20068 1.22013 1.23039 1.25051 1.25479 1.28047 1.29659 1.32374 1.32562 1.35251 1.39861 1.40444 1.43094 1.45271 1.48725 1.51753 1.71095 1.72405 1.77956 1.78388 22.26433 22.30956 22.49142 22.49657 22.50058 22.51226 22.52997 22.56456 22.56474 22.57081 22.58200 22.58664 22.63232 22.64759 22.64965 22.65979 22.66577 22.67896 22.72585 22.76682 22.78016 31.49415 31.54150 41.53163 41.54841 41.55963 41.57202 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 52 53 O O O O N N 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 -0.284718 -0.265027 -0.245414 -0.220769 -0.096446 -0.461362 -0.383969 -0.326176 -0.325228 -0.300268 -0.675299 -0.700143 0.230370 0.187333 0.505480 -0.357115 -0.323985 -0.342328 -0.444024 0.127569 0.135474 0.199476 -0.357506 -0.360159 -0.251120 -0.220605 -0.536018 0.216694 0.244140 0.182105 0.207123 0.183463 0.203648 0.224571 0.250222 0.210765 0.225773 0.207955 0.215839 0.257351 0.204405 0.269633 0.269980 0.311259 0.223035 0.322132 0.254544 0.244412 0.234157 0.230043 0.226312 0.218374 0.254044 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 26 27 O O O O N N C C C C C C C C C C C C C C C C C C C C C -0.284718 -0.265027 -0.245414 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.8946 11.6438 21.0289 24.8449 35.2988 45.2207 49.7401 68.6137 72.6098 88.3536 94.4830 108.2477 111.2131 120.2975 137.6469 155.4121 166.2422 189.2097 223.0238 237.5079 246.6842 258.2579 267.5623 280.1134 292.9849 303.1207 315.2026 331.1014 332.9646 379.4957 385.6780 410.2152 413.6761 444.1585 454.8492 474.7111 494.6130 516.4853 523.4116 543.7939 563.0222 617.6323 632.9295 661.9276 666.6539 679.9281 702.5769 736.3527 750.5301 758.6109 759.4274 762.2834 765.0946 790.8689 798.1469 806.6856 829.2831 839.2459 857.4036 866.4808 886.0399 899.6533 917.1255 941.7903 974.5485 978.5624 983.3493 988.3514 1003.4999 1011.9756 1039.9745 1043.8811 1058.6771 1063.6848 1069.6463 1073.7754 1083.8346 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