Gaussian 09 GINC-KIMIK2019 CBGUSER 000146408 EM64L-G09RevD.01 20-Jul-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 290.2081999999998 0 1 AuxInfo=1/0/N:11,12,23,22,7,9,5,10,6,13,18,20,17,15,8,16,21,19,14,4,1,3,2/E:(1,2)/CRV:11.3,12.3,13.3,16.3,17.3,18.3,19.3,21.1/rA:54O1OONCCCCCCCCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s9;s8;s8;s10;s1s4s13;s4;s15;s16;s16;s2s17;s18;s3s19s20;s2;s3;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s4;s15;s15;s17;s18;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21695.inp" -scrdir="/scratch/" chk=000146408.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 000146408 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 16 16 16 14 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 3 3 4 4 4 5 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 15 15 15 16 16 17 17 18 18 19 20 20 22 22 22 23 23 23 14 19 22 21 23 14 15 43 6 7 24 25 8 26 27 9 28 29 11 12 30 10 31 32 13 33 34 35 36 37 38 39 40 14 41 42 16 44 45 17 18 19 46 20 47 21 21 48 49 50 51 52 53 54 1.2282 1.3622 1.4263 1.3622 1.4263 1.3874 1.4439 1.0153 1.5319 1.5315 1.0947 1.0963 1.5399 1.0973 1.0978 1.5303 1.0968 1.0966 1.5294 1.5308 1.0973 1.531 1.0971 1.0966 1.5276 1.0959 1.0972 1.095 1.0951 1.0952 1.0953 1.094 1.0959 1.519 1.096 1.096 1.5013 1.0961 1.0967 1.3899 1.39 1.3948 1.0867 1.3948 1.0865 1.3949 1.3949 1.0866 1.0947 1.0947 1.0933 1.0946 1.0947 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A93 A94 A95 A96 A97 A98 19 21 14 14 15 6 6 6 7 7 24 5 5 5 8 8 26 5 5 5 9 9 28 6 6 6 11 11 12 7 7 7 10 10 31 9 9 9 13 13 33 8 8 8 35 35 36 8 8 8 38 38 39 10 10 10 14 14 41 1 1 4 4 4 4 16 16 44 15 15 17 16 16 19 16 16 20 2 2 17 18 18 21 3 3 19 2 2 2 49 49 50 3 3 3 52 52 53 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 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 22 23 15 43 43 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 11 12 30 12 30 30 10 31 32 31 32 32 13 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 14 41 42 41 42 42 4 13 13 16 44 45 44 45 45 17 18 18 19 46 46 20 47 47 17 21 21 21 48 48 19 20 20 49 50 51 50 51 51 52 53 54 53 54 54 117.026 117.0286 122.391 120.0119 117.5743 111.1894 110.7262 109.7029 107.6726 110.0182 107.4417 113.4815 109.0982 109.2754 108.9654 109.2792 106.5045 111.2241 109.6431 109.7244 109.369 109.5683 107.2243 112.4644 109.8127 108.6837 109.695 107.8149 108.2575 113.3804 109.4085 108.3646 109.0845 109.6741 106.7126 113.4279 109.2303 108.7705 110.6975 108.3403 106.0915 110.5716 110.9688 111.2094 107.8253 108.0011 108.1352 111.5872 111.8121 110.585 108.6119 107.6884 106.3292 112.3654 110.1933 110.015 108.3182 108.3734 107.4258 125.0521 123.3334 111.6139 111.9781 107.4579 109.5582 110.5456 110.4265 106.6936 119.6523 119.6315 120.7161 119.6448 120.7204 119.6342 119.6432 120.9806 119.376 119.4596 120.5468 119.9935 119.9929 119.6102 120.3969 120.5518 119.4387 120.0095 110.5386 110.5714 108.2802 110.0375 108.6914 108.6607 110.6213 110.4962 108.2486 110.1034 108.646 108.6615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 22 22 19 19 19 23 23 21 21 21 15 15 43 43 14 14 14 43 43 43 7 7 7 24 24 24 25 25 25 6 6 6 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 12 12 12 30 30 30 6 6 6 11 11 11 30 30 30 7 7 7 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 41 41 42 42 4 4 44 44 45 45 15 15 18 18 15 15 17 17 16 16 46 46 16 16 47 47 2 2 17 17 18 18 48 48 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 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 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 22 22 22 21 21 23 23 23 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 17 21 49 50 51 19 20 52 53 54 1 13 1 13 16 44 45 16 44 45 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 11 12 30 11 12 30 11 12 30 10 31 32 10 31 32 10 31 32 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 13 33 34 13 33 34 13 33 34 14 41 42 14 41 42 14 41 42 1 4 1 4 1 4 17 18 17 18 17 18 19 46 19 46 20 47 20 47 2 21 2 21 21 48 21 48 3 20 3 20 3 19 3 19 -90.0518 90.0021 60.7051 -61.3964 179.6634 89.9985 -89.9803 -60.6464 61.5436 -179.5784 0.0059 179.7252 178.2267 -2.054 -89.9997 148.4227 32.8733 91.7384 -29.8392 -145.3887 -177.0623 61.2425 -54.8346 -57.4052 -179.1004 64.8226 61.0134 -60.6818 -176.7588 178.4465 57.3564 -60.1586 56.988 -64.102 178.383 -59.8128 179.0971 61.5822 179.7257 57.2733 -60.9792 -58.505 179.0425 60.7901 57.5001 -64.9524 176.7952 -179.0543 58.9407 -57.0496 -57.8038 -179.8088 64.2009 59.4595 -62.5455 -178.5358 58.2613 177.8644 -61.7195 -179.2199 -59.6168 60.7993 -61.5392 58.0638 178.48 51.8821 -69.9918 171.7267 -72.1977 165.9283 47.6469 170.398 48.524 -69.7574 176.987 52.9931 -62.3852 -60.8276 175.1785 59.8002 55.7149 -68.279 176.3427 -60.7069 60.1871 178.4533 62.4846 -176.6214 -58.3552 178.4226 -60.6834 57.5828 119.7256 -59.9994 -2.2403 178.0347 -118.495 61.78 89.941 -89.9982 -150.2737 29.787 -32.4384 147.6223 -179.9569 0.3255 -0.0183 -179.7359 179.9504 0.1036 0.0118 -179.835 -179.9313 0.0151 -0.2107 179.7357 -0.002 -179.9096 179.8472 -0.0603 -0.0384 179.9403 -179.9842 -0.0055 179.9779 -0.001 -0.1153 179.9058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 290 324 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 54 54 54 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= 20100 NPrTT= 100257 LenC2= 17376 LenP2D= 52331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.31D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 290 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00126 0.00194 0.00310 0.00334 0.00353 0.00366 0.00381 0.00427 0.00475 0.00658 0.00955 0.01201 0.01406 0.01676 0.01785 0.01962 0.02158 0.02171 0.02187 0.02195 0.02219 0.02280 0.02479 0.02975 0.03364 0.03410 0.03439 0.03471 0.03491 0.03610 0.03778 0.04249 0.04730 0.04805 0.04809 0.04817 0.04822 0.04888 0.04924 0.05035 0.05294 0.05456 0.05475 0.05567 0.05614 0.06466 0.08395 0.08408 0.08462 0.08520 0.08716 0.08833 0.09682 0.10017 0.10212 0.10277 0.10729 0.10785 0.12181 0.12284 0.12303 0.12456 0.12519 0.13039 0.13294 0.14131 0.15804 0.15907 0.15948 0.15979 0.15996 0.16002 0.16005 0.16019 0.16025 0.16048 0.16090 0.16110 0.16170 0.16310 0.16353 0.17047 0.17348 0.20918 0.21185 0.21878 0.21933 0.22073 0.22502 0.22573 0.23048 0.23584 0.23752 0.24022 0.24619 0.25003 0.25027 0.27009 0.28738 0.28987 0.29301 0.29337 0.29352 0.29403 0.29603 0.29876 0.29954 0.30463 0.31198 0.32480 0.33370 0.33937 0.33975 0.33990 0.34001 0.34010 0.34025 0.34053 0.34074 0.34079 0.34114 0.34125 0.34128 0.34146 0.34193 0.34215 0.34238 0.34266 0.34279 0.34293 0.34320 0.34387 0.34422 0.34512 0.34634 0.34697 0.34707 0.35174 0.35205 0.35220 0.36838 0.38903 0.41665 0.42384 0.44112 0.45151 0.46000 0.46587 0.47397 0.48544 0.48731 0.50478 0.50993 0.71104 0.87865 RFO step: Lambda=-2.34035940D-08. 1 2 0.00072836 0.00000050 0.00000014 0.00000001 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 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-0.00006 -0.00007 -0.00006 -0.00004 -0.00005 -0.00004 0.00073 0.00077 0.00075 0.00074 0.00078 0.00076 0.00072 0.00076 0.00074 -0.00026 -0.00043 -0.00028 -0.00045 -0.00037 -0.00055 0.00097 0.00105 0.00095 0.00103 0.00095 0.00103 0.00007 -0.00002 0.00000 -0.00010 -0.00009 -0.00016 -0.00001 -0.00008 -0.00012 -0.00003 -0.00003 0.00006 0.00006 -0.00007 0.00013 0.00000 0.00025 0.00017 0.00016 0.00008 -0.00017 -0.00009 -0.00005 0.00003 2.39976 2.67510 2.79924 2.67362 2.80215 2.62446 2.78658 1.93027 2.92169 2.92156 2.09549 2.09804 2.93408 2.09880 2.10086 2.91926 2.09908 2.09861 2.92446 2.92523 2.10052 2.91976 2.09626 2.09573 2.93160 2.10012 2.09498 2.09037 2.09013 2.09311 2.09448 2.08807 2.09005 2.90216 2.08557 2.09541 2.88022 2.09284 2.09031 2.67867 2.67610 2.66076 2.07060 2.67058 2.07233 2.69749 2.66408 2.06878 2.09255 2.08818 2.07953 2.08753 2.09089 2.07986 2.00054 2.00035 2.14080 2.07892 2.06185 1.96882 1.92388 1.90680 1.90080 1.90583 1.85412 2.00790 1.89397 1.91036 1.89351 1.89931 1.85249 1.97813 1.90640 1.90531 1.90743 1.90917 1.85323 1.92766 1.95921 1.87835 1.92600 1.88625 1.88377 1.97182 1.91259 1.90852 1.90345 1.91078 1.85289 1.98087 1.90847 1.90597 1.93389 1.88793 1.84120 1.94342 1.94278 1.92999 1.88423 1.88106 1.87982 1.92613 1.95449 1.93507 1.88656 1.87953 1.87949 2.01551 1.91767 1.91407 1.85049 1.89018 1.86980 2.12936 2.13982 2.01370 1.97264 1.91690 1.83480 1.91403 1.94220 1.87990 2.10038 2.10945 2.07335 2.11049 2.10839 2.06430 2.10580 2.09026 2.08704 2.06494 2.12457 2.09263 2.10109 2.12019 2.06186 2.13176 2.06853 2.08211 1.92002 1.93840 1.84099 1.91790 1.91362 1.93161 1.93724 1.91940 1.83932 1.91678 1.93140 1.91849 -2.04620 1.14438 1.13646 -0.99080 -3.08429 1.12748 -2.05695 -1.00957 1.11508 -3.10118 -0.01321 -3.12887 -3.09269 0.07483 -2.10740 2.03221 0.01419 0.97266 -1.17091 3.09425 3.05141 0.92713 -1.08730 -1.10287 3.05604 1.04162 0.92830 -1.19598 3.07278 3.12825 0.99709 -1.02233 0.98638 -1.14478 3.11899 -1.03129 3.12074 1.10132 -3.00482 1.12089 -0.94945 -0.88030 -3.03777 1.17507 1.12799 -1.02949 -3.09983 3.12229 0.99607 -1.02820 -1.03031 3.12665 1.10239 0.99183 -1.13439 3.12453 1.00481 3.10829 -1.08603 -3.10181 -0.99834 1.09053 -1.04570 1.05778 -3.13655 1.05076 -1.05175 3.13175 -1.10764 3.07303 0.97335 3.11791 1.01540 -1.08429 -3.14063 0.97363 -1.03291 -1.00927 3.10499 1.09844 1.01112 -1.15780 3.11884 -1.07123 1.02022 3.07108 1.08385 -3.10788 -1.05702 3.09410 -1.09763 0.95323 2.27405 -0.89365 0.14619 -3.02151 -1.85562 1.25986 1.02928 -2.10955 -3.10874 0.03562 -1.03057 2.11379 3.13836 -0.00449 -0.00594 3.13439 -3.11889 0.00769 0.02542 -3.13118 -3.12277 -0.02924 0.02005 3.11359 -0.00947 3.12190 -3.13608 -0.00471 -0.04794 3.13682 -3.13979 0.04497 -3.12582 -0.02582 0.02566 3.12566 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000006 0.003126 0.000729 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.017920e-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 2 2 3 3 4 4 4 5 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 15 15 15 16 16 17 17 18 18 19 20 20 22 22 22 23 23 23 14 19 22 21 23 14 15 43 6 7 24 25 8 26 27 9 28 29 11 12 30 10 31 32 13 33 34 35 36 37 38 39 40 14 41 42 16 44 45 17 18 19 46 20 47 21 21 48 49 50 51 52 53 54 1.2699 1.4156 1.4814 1.4148 1.483 1.3888 1.4746 1.0215 1.5461 1.546 1.1089 1.1102 1.5526 1.1106 1.1117 1.5448 1.1108 1.1105 1.5475 1.548 1.1116 1.5451 1.1093 1.109 1.5513 1.1113 1.1086 1.1062 1.106 1.1076 1.1084 1.105 1.106 1.5358 1.1036 1.1088 1.5241 1.1075 1.1062 1.4175 1.4161 1.408 1.0957 1.4132 1.0966 1.4275 1.4098 1.0948 1.1073 1.105 1.1004 1.1047 1.1064 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A93 A94 A95 A96 A97 A98 19 21 14 14 15 6 6 6 7 7 24 5 5 5 8 8 26 5 5 5 9 9 28 6 6 6 11 11 12 7 7 7 10 10 31 9 9 9 13 13 33 8 8 8 35 35 36 8 8 8 38 38 39 10 10 10 14 14 41 1 1 4 4 4 4 16 16 44 15 15 17 16 16 19 16 16 20 2 2 17 18 18 21 3 3 19 2 2 2 49 49 50 3 3 3 52 52 53 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 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 22 23 15 43 43 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 11 12 30 12 30 30 10 31 32 31 32 32 13 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 14 41 42 41 42 42 4 13 13 16 44 45 44 45 45 17 18 18 19 46 46 20 47 47 17 21 21 21 48 48 19 20 20 49 50 51 50 51 51 52 53 54 53 54 54 114.6196 114.6042 122.6594 119.1178 118.1312 112.8031 110.2336 109.2506 108.9072 109.197 106.2324 115.0441 108.5137 109.4562 108.4933 108.8211 106.1402 113.3357 109.2287 109.1664 109.2887 109.3888 106.1832 110.4496 112.2508 107.6221 110.3547 108.0724 107.931 112.982 109.5815 109.3479 109.0579 109.4807 106.1623 113.491 109.3488 109.2044 110.8049 108.1728 105.4923 111.3501 111.3119 110.5846 107.957 107.7745 107.7054 110.36 111.9837 110.8729 108.0918 107.6882 107.6854 115.4831 109.8736 109.6743 106.0225 108.2953 107.1302 122.0053 122.6007 115.3767 113.025 109.8305 105.1259 109.6661 111.2781 107.7113 120.3419 120.863 118.7949 120.9236 120.8003 118.276 120.6523 119.7651 119.5771 118.3161 121.7279 119.8964 120.3834 121.4755 118.1386 122.1361 118.5209 119.298 110.0024 111.0564 105.4827 109.898 109.643 110.6727 110.9893 109.9675 105.3826 109.8326 110.6637 109.9244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 22 22 19 19 19 23 23 21 21 21 15 15 43 43 14 14 14 43 43 43 7 7 7 24 24 24 25 25 25 6 6 6 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 12 12 12 30 30 30 6 6 6 11 11 11 30 30 30 7 7 7 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 41 41 42 42 4 4 44 44 45 45 15 15 18 18 15 15 17 17 16 16 46 46 16 16 47 47 2 2 17 17 18 18 48 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 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 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 19 19 22 22 22 21 21 23 23 23 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 17 21 49 50 51 19 20 52 53 54 1 13 1 13 16 44 45 16 44 45 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 11 12 30 11 12 30 11 12 30 10 31 32 10 31 32 10 31 32 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 13 33 34 13 33 34 13 33 34 14 41 42 14 41 42 14 41 42 1 4 1 4 1 4 17 18 17 18 17 18 19 46 19 46 20 47 20 47 2 21 2 21 21 48 21 48 3 20 3 20 3 19 3 -117.2344 65.5772 65.1747 -56.7129 -176.6584 64.625 -117.834 -57.8 63.9368 -177.6383 -0.7587 -179.2826 -177.211 4.2651 -120.7229 116.4585 0.8334 55.7626 -67.0559 177.3189 174.8245 53.1105 -62.3067 -63.1975 175.0885 59.6713 53.1801 -68.5339 176.0489 179.2234 57.1174 -58.5874 56.5009 -65.605 178.6902 -59.1019 178.7921 63.0873 -172.1593 64.2231 -54.3955 -50.4342 -174.0519 67.3296 64.6331 -58.9846 -177.6031 178.8984 57.0746 -58.904 -59.029 179.1472 63.1685 56.8331 -64.9907 179.0307 57.5792 178.0975 -62.2176 -177.7136 -57.1952 62.4896 -59.9076 60.6108 -179.7044 60.2002 -60.2652 179.4327 -63.4705 176.0641 55.762 178.6365 58.1711 -62.131 -179.9418 55.7886 -59.1782 -57.8239 177.9065 62.9397 57.935 -66.3345 178.6986 -61.4188 58.4098 175.9169 62.0579 -178.1134 -60.6064 177.2381 -62.9333 54.5738 130.3079 -51.1778 8.3921 -173.0937 -106.298 72.2163 58.9182 -120.928 -178.1719 1.9819 -59.1018 121.052 179.8107 -0.2561 -0.34 179.5931 -178.6944 0.4495 1.4571 -179.399 -178.9148 -1.6732 1.1504 178.392 -0.5458 178.8755 -179.6914 -0.2701 -2.7607 179.7167 -179.9056 2.5719 -179.0863 -1.4738 1.4734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.2081999999998 AuxInfo=1/0/N:11,12,23,22,7,9,5,10,6,13,18,20,17,15,8,16,21,19,14,4,1,3,2/E:(1,2)/CRV:11.3,12.3,13.3,16.3,17.3,18.3,19.3,21.1/rA:54O1OONCCCCCCCCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s9;s8;s8;s10;s1s4s13;s4;s15;s16;s16;s2s17;s18;s3s19s20;s2;s3;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s4;s15;s15;s17;s18;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2194547 0.1813289 0.1164525 -9.95111 -9.95039 -9.93487 -9.93185 -9.93037 -9.90579 -9.90140 -9.90103 -9.89487 -9.89447 -9.89401 -9.88743 -9.88001 -9.87903 -9.87612 -9.87542 -9.86880 -9.86625 -0.98308 -0.96295 -0.95963 -0.85152 -0.78543 -0.74134 -0.72884 -0.70735 -0.69052 -0.68768 -0.65508 -0.63837 -0.62808 -0.60639 -0.60271 -0.58094 -0.55659 -0.54417 -0.52831 -0.51940 -0.51514 -0.49024 -0.48067 -0.46236 -0.45101 -0.44694 -0.42889 -0.42297 -0.41639 -0.41246 -0.40316 -0.39578 -0.39560 -0.39168 -0.38716 -0.38631 -0.38222 -0.37751 -0.36518 -0.35623 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-0.00199 0.00151 -0.00016 0.00425 0.00896 -0.00040 0.00397 0.02029 -0.01102 0.00834 0.01285 0.01166 -0.01686 -0.00374 -0.00108 -0.02498 -0.01309 0.00584 0.00341 0.00663 -0.00840 -0.06120 -0.00527 0.00491 0.07744 0.04047 0.00096 0.01299 0.01857 0.01785 -0.01047 0.00726 0.02609 -0.04112 0.01643 -0.00377 0.04252 0.05293 0.06099 0.00199 -0.01430 -0.02080 -0.01067 -0.03078 0.10993 0.01764 0.01772 0.09569 0.00289 0.00167 0.00108 0.00158 -0.00754 0.00670 0.01119 0.00151 -0.01313 0.00120 0.00631 -0.03457 0.00437 -0.06925 0.21545 -0.09186 0.04039 -0.00896 -0.05684 0.03859 -0.06902 0.06032 -0.35564 -0.10515 0.15167 -0.58879 0.07207 -0.29108 -0.35784 -0.19103 -0.12065 -0.14226 0.20009 0.40121 0.16502 -0.01865 -0.77508 0.34408 0.19585 1.55768 -0.17691 0.40413 -0.40532 -0.57618 -0.08400 -0.37113 -0.21038 0.47621 -0.14354 -0.16944 -0.11435 -0.29248 -0.19799 0.23860 0.07597 -0.25800 -0.06679 -0.01535 0.09213 -0.07900 -0.16442 0.06231 0.15473 -0.12585 0.11891 -0.02488 -0.14994 -0.11143 0.05742 0.16900 0.22093 0.08221 -0.02466 0.15995 0.07053 0.08892 -0.09312 -0.23306 0.07777 -0.20561 -0.08344 0.32857 0.36837 -0.44751 0.11958 -0.10607 0.06010 0.29893 0.12138 0.15493 0.21218 -0.13952 0.04845 -0.08168 0.20816 -0.32729 -0.26629 -0.21474 0.17762 0.27426 0.52497 -0.29090 0.42237 0.05047 -0.22476 0.54569 -0.36795 -0.08168 0.01595 -0.25310 -0.18341 -0.19677 -0.16040 -0.33919 0.25621 -0.44497 0.23397 -0.21788 0.04842 0.00061 0.03723 -0.00602 0.07623 -0.07832 0.07966 0.13998 -0.04351 0.05519 0.25264 0.16743 0.10958 -0.15271 -0.13671 -0.66171 -0.21735 -0.55750 0.13242 -1.09671 0.71782 0.27021 -0.59423 -0.07303 0.03654 -0.18871 0.06361 -0.24590 0.01989 0.14465 0.07307 0.47364 -0.04018 0.07712 -0.32382 -0.05165 -0.08485 0.56212 -0.58997 0.83178 -0.79735 0.99447 -0.11040 -0.17572 -1.14605 -0.11151 -0.02632 -0.25779 0.01737 -0.13012 0.08317 -0.08664 -0.13340 0.00006 0.48796 0.53646 -0.37902 0.09375 -0.00368 -0.08375 -0.06463 0.06189 0.04233 0.05699 -0.02591 0.00718 0.00215 0.01721 0.10993 0.05552 -0.19619 -0.09896 0.27605 -0.05046 0.00403 0.00187 -0.12859 -0.03250 -0.03922 0.00342 0.00178 0.00345 0.00758 0.00298 0.00368 -0.01158 -0.01087 0.00278 0.00103 -0.00065 -0.00602 0.01041 -0.00257 0.02760 -0.01156 0.03080 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -0.6004 -0.6935 -3.6665 3.7795 -143.4491 -130.3903 -138.8184 2.1657 -15.8186 5.5999 -5.8965 7.1623 -1.2658 2.1657 -15.8186 5.5999 75.3558 36.2145 -14.1686 26.3967 -1.4086 -22.5346 14.9770 16.4734 -30.5730 14.5367 -6890.4792 -4656.8427 -1090.8412 26.7375 -115.5282 68.5086 -53.5877 -74.1763 9.2169 -2024.3535 -1357.0280 -1070.1944 58.7207 -94.7353 5.4467 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:11,12,23,22,7,9,5,10,6,13,18,20,17,15,8,16,21,19,14,4,1,3,2/E:(1,2)/CRV:11.3,12.3,13.3,16.3,17.3,18.3,19.3,21.1/rA:54O1OONCCCCCCCCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s9;s8;s8;s10;s1s4s13;s4;s15;s16;s16;s2s17;s18;s3s19s20;s2;s3;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s4;s15;s15;s17;s18;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2138010 0.1619193 0.0990270 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= 283 283 283 283 283 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 20100 NPrTT= 100257 LenC2= 16909 LenP2D= 50846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.64D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 283 283 283 283 283 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1021.11238546133 -1021.19139948390 -0.079014022574 -1021.49961055031 -0.308211066405 -1018.57859453145 2.921016018860 -1021.24037748584 -2.661782954395 -1021.63913828777 -0.398760801925 -1021.65391567405 -0.014777386282 -1021.65490324115 -0.000987567102 -1021.65541833895 -0.000515097798 -1021.65543067541 -0.000012336464 -1021.65551259380 -0.000081918387 -1021.65551289774 -0.000000303938 -1021.65551325845 -0.000000360709 -1021.65551348576 -0.000000227314 -1021.65551354314 -0.000000057381 -1021.65551354457 -0.000000001427 -1021.65551354465 -0.000000000084 -1021.65551354470 -0.000000000051 -1021.65551354 18 1.018033846570e+03 -6.388633208346e+03 2.345171327609e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854717. IVT= 277954 IEndB= 277954 NGot= 939524096 MDV= 24246112 LenX= 24246112 LenY= 24160407 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.36198148e-01 -2.72846047e-01 -1.44249699e+00 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 8 8 8 7 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 1 1 1 1 1 0.016988219 0.022874160 0.046640106 0.014408460 0.028404551 0.023974029 -0.039944167 0.008231791 0.002287467 0.003489345 -0.009574599 0.006702174 -0.001065439 -0.003037292 -0.010486320 -0.004399524 0.001584473 0.006478926 0.002487668 -0.002162543 0.007954665 0.004773441 0.004447984 -0.004052576 0.001422536 -0.001002185 -0.003540408 -0.006925052 -0.003105287 0.000646521 -0.001624567 -0.004513471 -0.000592946 -0.002505105 0.005097730 0.007193436 0.001546778 -0.004534940 0.002659510 -0.016012605 -0.022042495 -0.046807591 0.012178385 0.005629103 -0.002454732 0.015122293 -0.010928265 -0.000049242 0.000421435 -0.000053853 0.007674215 -0.004685022 0.004180325 -0.011269037 0.004181132 -0.015642539 -0.002835681 0.001080495 -0.000995181 -0.012193835 0.008384320 -0.004187052 -0.012421723 -0.014230639 -0.003945221 0.006360973 0.006236058 0.014222798 0.002379304 0.002852685 0.006696318 0.002497620 -0.001615186 -0.003230032 0.007433494 -0.003752535 -0.007225863 -0.002363322 0.001795312 0.004096809 -0.006762261 0.001209742 0.003471879 -0.007133580 -0.004352299 -0.006764398 -0.003261172 -0.001877149 -0.004485506 0.007339453 -0.001387344 -0.002853017 0.007139224 0.004502872 0.006106441 0.002638594 0.001227604 0.003261182 -0.007884661 -0.003803116 -0.006336886 -0.002508910 -0.005065355 -0.005521327 -0.003033284 -0.004190043 0.004633652 0.002942839 0.002024021 0.003505161 -0.006399600 0.003614586 0.002041732 -0.005933343 0.006306176 -0.000669871 0.003731896 -0.004210971 0.005806638 0.001870465 -0.000467751 -0.000801884 0.004744413 0.003678447 -0.006533997 -0.003906440 -0.003945566 -0.003005731 -0.001317368 0.003988543 0.001686311 -0.005583430 0.001242286 -0.002182983 0.005730591 0.001248523 -0.002673200 0.004835626 0.003012536 -0.003342543 -0.005479955 -0.003750390 0.005263428 -0.003075901 -0.001262299 -0.009833856 0.001193440 -0.008242390 0.000266770 -0.004942315 0.001792125 0.003661504 0.004206510 0.006600692 0.001780917 0.006005940 0.006997867 0.002433786 -0.007050548 -0.005500068 0.001800573 0.000078751 0.046807591 0.009179155 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1021.68139473796 -1021.68142801752 -0.000033279555 -1021.68142802570 -0.000000008182 -1021.68142816821 -0.000000142515 -1021.68142818731 -0.000000019095 -1021.68142818943 -0.000000002117 -1021.68142818952 -0.000000000097 -1021.68142818957 -0.000000000049 -1021.68142819 8 1.016431795463e+03 -6.278640879101e+03 2.290916988890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854717. IVT= 277954 IEndB= 277954 NGot= 939524096 MDV= 24246112 LenX= 24246112 LenY= 24160407 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.782695 -18.782254 -18.724789 -14.022811 -9.993688 -9.962779 -9.962369 -9.941203 -9.941047 -9.935666 -9.919239 -9.910724 -9.910415 -9.907288 -9.904847 -9.903978 -9.898892 -9.890915 -9.890234 -9.887127 -9.886353 -9.879440 -9.878591 -0.964974 -0.944895 -0.937516 -0.840036 -0.779923 -0.738322 -0.725933 -0.703478 -0.687989 -0.685711 -0.651062 -0.636554 -0.626323 -0.609833 -0.604658 -0.583985 -0.555746 -0.542725 -0.526144 -0.524274 -0.516819 -0.494108 -0.475915 -0.457989 -0.449073 -0.438930 -0.425425 -0.414323 -0.411152 -0.407982 -0.403557 -0.399312 -0.395585 -0.389401 -0.386751 -0.384880 -0.379723 -0.377818 -0.365893 -0.359110 -0.356214 -0.346945 -0.339280 -0.333973 -0.330089 -0.325142 -0.323183 -0.318629 -0.313434 -0.308683 -0.299855 -0.297611 -0.292718 -0.289060 -0.286950 -0.279034 -0.272296 -0.271245 -0.259361 -0.253102 -0.231856 -0.217044 -0.207463 -0.204124 -0.192114 -0.043778 -0.039491 -0.016364 0.029358 0.048158 0.052304 0.061219 0.072439 0.084877 0.089353 0.097775 0.102749 0.104879 0.106975 0.113250 0.115915 0.120296 0.124868 0.130713 0.134478 0.138918 0.139851 0.141868 0.146520 0.155316 0.155836 0.158090 0.160106 0.162755 0.167047 0.169921 0.172319 0.173813 0.174475 0.179398 0.181116 0.186477 0.188028 0.194480 0.197593 0.202479 0.206326 0.208123 0.212706 0.214598 0.220729 0.226083 0.230414 0.235529 0.236806 0.238302 0.244676 0.254084 0.259253 0.265952 0.266910 0.272452 0.281379 0.287749 0.288482 0.290599 0.295465 0.301182 0.307675 0.315185 0.316388 0.326623 0.329041 0.335778 0.340669 0.343176 0.347621 0.354765 0.355491 0.359541 0.362695 0.369490 0.383874 0.387302 0.393707 0.397171 0.400029 0.407269 0.411699 0.413084 0.417957 0.427086 0.430205 0.441620 0.446351 0.452327 0.463656 0.467290 0.473241 0.476709 0.481034 0.493068 0.498347 0.507032 0.515091 0.516196 0.527392 0.541610 0.547353 0.551333 0.554325 0.581775 0.591400 0.596571 0.612757 0.626159 0.646975 0.651923 0.685802 0.699548 0.714429 0.728918 0.755873 0.779987 0.796905 0.819601 0.821337 0.835330 0.846759 0.850786 0.852658 0.863790 0.881849 0.896332 0.902911 0.912416 0.930084 0.937461 0.959052 0.960739 0.969406 0.972081 0.978712 0.988675 0.992735 1.005481 1.010215 1.020879 1.029597 1.038083 1.045661 1.054483 1.063777 1.080664 1.086917 1.095687 1.107225 1.116020 1.120255 1.131087 1.132267 1.139136 1.149405 1.155061 1.165594 1.169212 1.177499 1.190912 1.195955 1.209283 1.218995 1.245171 1.259113 1.263868 1.287870 1.303532 1.317120 1.330479 1.367772 1.414160 1.423056 1.477932 1.530938 1.704813 1.722790 1.757658 22.294995 22.436123 22.498944 22.514791 22.533249 22.540655 22.553279 22.578996 22.596213 22.619138 22.638168 22.641761 22.657605 22.661604 22.674161 22.685979 22.694815 22.711739 22.789217 31.483070 41.548821 41.563890 41.569028 29.117587 29.117512 29.117679 22.045754 15.958046 15.955830 15.955627 15.958280 15.958573 15.957421 15.955361 15.954430 15.954858 15.953008 15.958368 15.956049 15.960118 15.957774 15.957963 15.957881 15.957894 15.957120 15.957093 2.433953 2.619712 2.444148 2.084203 1.584456 1.323737 1.355247 1.585772 1.475092 1.669193 1.538926 1.540665 1.587341 1.339783 1.682960 1.500224 1.481684 1.517518 1.595603 1.514329 1.201344 1.230786 1.437097 1.370906 1.507782 1.413215 0.935510 1.194889 1.237599 1.232664 1.172754 1.221798 1.191001 1.177231 1.057135 1.286635 1.204040 1.174635 1.166847 1.241497 1.172412 1.260827 1.604059 1.217870 1.241605 1.386264 1.297931 1.385231 1.374133 1.291905 1.779741 1.317369 1.148599 1.246610 1.765528 1.113390 1.099112 1.189668 1.482403 2.005955 1.544921 2.111519 1.935402 1.904818 2.228488 1.484436 1.642965 2.112534 1.891062 1.336052 1.659468 1.090453 1.402818 1.162991 1.189144 1.271874 1.257075 1.225635 1.169077 1.179916 1.204017 1.071275 1.115352 1.218154 1.379200 1.350459 1.133477 1.312244 1.177006 1.154112 1.257597 1.324460 1.194490 1.147860 1.207006 1.284873 1.096227 1.381588 1.321836 1.125933 1.151493 1.345358 1.576047 1.254286 1.460432 1.292301 1.453357 1.263594 1.608761 1.138120 1.552301 1.387346 1.390670 1.217505 1.615134 1.431246 1.545443 1.451318 1.442120 1.324995 1.487280 1.388853 1.528728 1.723506 1.447755 1.730146 1.814602 1.782451 1.474158 1.622344 1.736644 1.581650 1.600164 1.645639 1.662294 1.477683 1.676804 1.574572 1.843381 1.832728 1.956592 1.722374 1.634492 1.925766 1.851106 2.270842 2.052629 1.849394 2.038164 1.769886 2.302069 1.938980 1.962142 2.054037 2.323044 2.098021 1.844661 1.814336 1.861621 2.061211 2.027376 2.316040 2.461886 2.053821 2.495711 2.209334 2.200454 2.260810 2.011738 2.029416 1.889907 1.643314 2.654208 2.071474 2.068214 2.744619 2.347059 2.310575 2.368118 2.112398 2.323412 2.375087 2.417842 2.383432 2.533214 2.711015 2.636511 2.519930 2.937284 2.433059 2.632117 2.750821 2.963686 2.928636 2.873651 2.901696 2.961909 2.769305 2.852690 2.811881 2.984171 2.859338 2.939469 2.900581 2.909475 2.953095 2.723020 2.892672 2.876462 2.941070 2.825072 2.729307 2.610583 2.759578 2.702512 2.746140 2.776582 2.653566 2.795546 2.618883 2.593505 2.699002 2.627032 2.682735 2.708842 2.655637 2.638049 2.692414 2.669852 2.848423 2.763632 2.675624 2.739781 2.728837 2.803568 2.743991 2.843386 2.733330 2.771516 2.857878 3.015376 3.326325 2.881570 5.139184 5.393175 5.406933 57.406493 57.408787 57.413403 57.391670 57.402202 57.403440 57.412962 57.408279 57.410208 57.401722 57.402709 57.397907 57.385599 57.385129 57.379886 57.378887 57.373746 57.398339 57.385008 80.074729 105.842783 105.840773 105.844049 1.016431795463D+03 PT17145.700S 2017-07-21T01:01:48.000+02:00 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13244 0.85924 0.96966 0.84125 1.09874 1.22158 1.08912 0.38488 0.40177 0.24113 1.13214 0.85962 0.92889 0.88689 1.12946 1.27538 1.08814 0.29008 0.43534 0.24923 1.13214 0.85962 0.92892 0.88650 1.15364 0.95630 1.38294 0.38701 0.11046 0.47465 1.15914 0.83115 0.82632 0.68060 1.12514 1.02289 0.97782 0.38283 0.21290 0.10467 1.17425 0.81418 0.72451 0.61047 0.88424 0.90543 0.88856 0.09369 0.14231 0.15358 1.17429 0.81417 0.72551 0.61420 0.87974 0.90068 0.88751 0.09052 0.16878 0.15298 1.17426 0.81418 0.72432 0.60820 0.88095 0.90414 0.88951 0.08475 0.15980 0.15260 1.17431 0.81416 0.72599 0.52545 0.86399 0.86698 0.89166 0.02062 0.03548 0.10099 1.17425 0.81418 0.72422 0.61265 0.88060 0.90748 0.89100 0.06619 0.14830 0.14132 1.17426 0.81419 0.72520 0.61011 0.86979 0.91337 0.89019 0.07721 0.18774 0.15067 1.17424 0.81427 0.72714 0.68332 0.89308 0.91813 0.90788 0.17889 0.23075 0.20308 1.17423 0.81429 0.72653 0.68906 0.91170 0.88844 0.92028 0.19656 0.16948 0.24730 1.17421 0.81412 0.72425 0.65911 0.88134 0.88691 0.93529 0.12319 0.13937 0.22945 1.17451 0.81405 0.79050 0.23428 0.78856 0.86204 0.85010 0.12687 0.09557 0.04196 1.17419 0.81419 0.72759 0.71315 0.88915 0.81651 0.98321 0.14289 0.05142 0.30032 1.17434 0.81394 0.75891 0.33363 0.82308 0.86578 0.92938 0.07486 -0.06286 -0.30355 1.17431 0.81391 0.75079 0.55967 0.82737 0.87071 0.95283 0.20876 0.15301 0.21833 1.17433 0.81403 0.74961 0.54080 0.82942 0.87727 0.93612 0.20267 0.15700 0.14322 1.17434 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13252 0.85920 0.97242 0.85803 1.10956 1.22088 1.04757 0.37868 0.43605 0.25854 1.13233 0.85941 0.94043 0.91786 0.95584 1.33974 1.12959 0.16858 0.47003 0.39109 1.13233 0.85942 0.94067 0.91594 1.29407 1.00121 1.12958 0.45773 0.21469 0.35428 1.15918 0.83116 0.82549 0.70457 1.08097 1.02498 1.00027 0.33302 0.22909 0.16348 1.17430 0.81419 0.72253 0.62761 0.87521 0.89797 0.88155 0.08699 0.16066 0.14909 1.17433 0.81419 0.72417 0.62605 0.86937 0.90112 0.87631 0.07983 0.16810 0.14630 1.17431 0.81421 0.72285 0.62384 0.87241 0.89793 0.88137 0.08160 0.15490 0.15122 1.17436 0.81418 0.72466 0.54567 0.85301 0.86631 0.87976 0.01580 0.05101 0.09874 1.17429 0.81420 0.72268 0.62820 0.87349 0.90091 0.88291 0.07150 0.14462 0.13608 1.17431 0.81423 0.72291 0.63004 0.86284 0.90354 0.88244 0.09062 0.17745 0.14451 1.17428 0.81430 0.72536 0.69515 0.88014 0.91399 0.90313 0.16538 0.23547 0.20691 1.17427 0.81433 0.72490 0.70026 0.91336 0.87646 0.91010 0.21228 0.16410 0.22140 1.17426 0.81415 0.72221 0.67088 0.86396 0.88255 0.93247 0.10892 0.15270 0.20606 1.17459 0.81409 0.79175 0.26671 0.80367 0.83338 0.82891 0.11568 0.09779 0.05074 1.17425 0.81420 0.72594 0.70978 0.86229 0.81065 0.98654 0.14292 0.05304 0.25616 1.17439 0.81401 0.75505 0.38840 0.85715 0.88231 0.84629 -0.10221 -0.10278 -0.06430 1.17435 0.81391 0.74763 0.58928 0.87225 0.89263 0.86291 0.15651 0.17218 0.22824 1.17438 0.81407 0.74888 0.56465 0.87203 0.89275 0.85116 0.22720 0.12623 0.19007 1.17442 0.81390 0.76589 0.33708 0.79831 0.91871 0.82197 0.06889 -0.02301 0.08600 1.17437 0.81404 0.75065 0.55246 0.84917 0.91158 0.85885 0.12679 0.09579 0.19985 1.17442 0.81395 0.76531 0.35331 0.86678 0.77886 0.89282 0.04575 0.02975 0.10278 1.17437 0.81429 0.74545 0.70516 0.74355 0.96614 0.91712 0.08503 0.20010 0.18105 1.17438 0.81432 0.74673 0.69673 0.96947 0.85030 0.80583 0.20947 0.14227 0.12006 0.51503 0.28239 0.51325 0.29190 0.51399 0.29827 0.51285 0.30032 0.51357 0.29561 0.51344 0.30108 0.51634 0.28894 0.51290 0.28578 0.51445 0.28004 0.51576 0.30310 0.51321 0.27482 0.51162 0.27532 0.51129 0.27626 0.51014 0.28509 0.51058 0.29330 0.51288 0.26329 0.51114 0.27752 0.50844 0.25437 0.50894 0.26314 0.49661 0.20629 0.51428 0.26179 0.50209 0.23211 0.50954 0.22767 0.51566 0.24945 0.51137 0.23889 0.51286 0.26714 0.50958 0.23904 0.51440 0.25106 0.50948 0.23524 0.51271 0.26373 0.51411 0.25656 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 54 O O O N 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 H H H H H -0.273442 -0.304907 -0.299931 -0.352212 -0.390106 -0.379770 -0.374640 -0.023490 -0.348879 -0.402889 -0.714108 -0.711449 -0.528164 0.222693 -0.535781 0.551687 -0.509892 -0.461412 0.237832 -0.333553 0.176250 -0.532260 -0.529564 0.202571 0.194852 0.187744 0.186835 0.190816 0.185482 0.194727 0.201317 0.205512 0.181138 0.211962 0.213061 0.212448 0.204766 0.196121 0.223829 0.211338 0.237187 0.227919 0.297098 0.223933 0.265803 0.262795 0.234890 0.249736 0.220004 0.251388 0.234540 0.255278 0.223565 0.229330 0.00000 -7.92707324e-01 3.30788038e-01 -1.30012183e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0149 0.8408 -3.3046 3.9607 -140.4777 -132.8502 -148.1270 7.6392 -13.7365 12.7236 0.0073 7.6348 -7.6420 7.6392 -13.7365 12.7236 39.9208 59.2487 15.3551 -9.8863 39.1006 -28.7414 4.1424 6.6732 -1.7434 30.6137 -8103.4345 -5338.2469 -819.1365 -50.9606 228.3451 -23.6427 367.3980 393.7755 212.9807 -2367.7879 -1471.6340 -1190.5286 135.3743 61.7349 -10.3460 0 -1021.6814282 7.821E-9 1.334E-5 0.005413,5.6762537,-5.6816666,5.6795533,-10.2127263,9.4596808 C01 [X(C19H31N1O3)] -0.7927073 0.330788 -1.3001218 @ 0.000024360 0.000002156 0.000036925 -0.000054759 0.000019082 -0.000000752 0.000002539 0.000043430 0.000038816 0.000010266 -0.000003280 -0.000000686 0.000005285 -0.000000340 -0.000008471 0.000004080 -0.000006950 -0.000000331 0.000001106 0.000003754 0.000009327 0.000007602 0.000004128 0.000007941 0.000002153 0.000005069 -0.000004174 -0.000004963 0.000005996 -0.000001108 -0.000012394 -0.000002966 -0.000003895 -0.000006939 0.000002089 0.000002202 0.000025465 -0.000001810 0.000012277 -0.000046720 0.000012006 -0.000052607 0.000005356 -0.000003583 0.000005326 0.000000329 -0.000000213 -0.000003055 -0.000008774 0.000006978 0.000013378 -0.000009002 0.000008415 -0.000003067 0.000048240 -0.000011041 -0.000025117 -0.000001438 -0.000009759 -0.000005797 -0.000002009 -0.000020876 0.000005497 0.000036112 -0.000001498 0.000035180 -0.000011002 -0.000038923 -0.000061025 -0.000004450 0.000000015 -0.000003705 0.000000641 -0.000002202 0.000002814 -0.000001945 0.000002891 0.000000476 0.000000901 -0.000000753 -0.000001287 0.000000845 -0.000001009 0.000001123 0.000000066 -0.000001278 -0.000001662 0.000001591 -0.000000711 -0.000001193 0.000000523 0.000000176 -0.000000215 0.000001028 -0.000005739 -0.000001530 -0.000000283 -0.000000462 0.000000502 0.000001682 -0.000001851 0.000004522 0.000003235 0.000001876 0.000002030 0.000001283 -0.000001592 -0.000001165 0.000004288 0.000000718 0.000003893 -0.000000060 -0.000004684 0.000005768 -0.000001090 0.000001368 -0.000003951 0.000001500 -0.000003181 -0.000003294 0.000001671 -0.000001406 -0.000004157 -0.000006593 0.000000549 -0.000007371 -0.000008056 -0.000001560 0.000005261 -0.000000666 0.000000398 0.000004181 -0.000001262 -0.000000891 -0.000002354 0.000000188 0.000000527 -0.000004994 0.000000948 -0.000000640 0.000004150 -0.000004763 0.000003424 0.000002910 -0.000005113 0.000001722 -0.000013403 -0.000006945 -0.000002776 -0.000005378 0.000003736 -0.000006272 -0.000001198 0.000000915 0.000005848 0.000006579 -0.000001241 0.000002298 0.000010426 0.000002533 0.000003336 0.000005437 290.2081999999998 AuxInfo=1/0/N:11,12,23,22,7,9,5,10,6,13,18,20,17,15,8,16,21,19,14,4,1,3,2/E:(1,2)/CRV:11.3,12.3,13.3,16.3,17.3,18.3,19.3,21.1/rA:54O1OONCCCCCCCCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s9;s8;s8;s10;s1s4s13;s4;s15;s16;s16;s2s17;s18;s3s19s20;s2;s3;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s4;s15;s15;s17;s18;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000146408 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C19H31NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2081999999998 0 1 AuxInfo=1/0/N:11,12,23,22,7,9,5,10,6,13,18,20,17,15,8,16,21,19,14,4,1,3,2/E:(1,2)/CRV:11.3,12.3,13.3,16.3,17.3,18.3,19.3,21.1/rA:54O1OONCCCCCCCCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s9;s8;s8;s10;s1s4s13;s4;s15;s16;s16;s2s17;s18;s3s19s20;s2;s3;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s4;s15;s15;s17;s18;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16578.inp" -scrdir="/scratch/" chk=000146408-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 000146408 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 16 16 16 14 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000220 0.000057 0.078575 0.023501 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.591379e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1949.6107223157 292 676 292 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C19H31NO3 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 0 290.2081999999998 AuxInfo=1/0/N:11,12,23,22,7,9,5,10,6,13,18,20,17,15,8,16,21,19,14,4,1,3,2/E:(1,2)/CRV:11.3,12.3,13.3,16.3,17.3,18.3,19.3,21.1/rA:54O1OONCCCCCCCCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s9;s8;s8;s10;s1s4s13;s4;s15;s16;s16;s2s17;s18;s3s19s20;s2;s3;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s4;s15;s15;s17;s18;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2138010 0.1619193 0.0990270 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= 20100 NPrTT= 100257 LenC2= 16909 LenP2D= 50846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.64D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 281 281 281 281 281 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1021.17514033755 -1021.17544448189 -0.000304144336 -1021.47382363803 -0.298379156146 -1019.53554116583 1.938282472202 -1021.45581698345 -1.920275817619 -1021.66836664514 -0.212549661695 -1021.67924620181 -0.010879556669 -1021.68073552392 -0.001489322104 -1021.68126890996 -0.000533386042 -1021.68129262317 -0.000023713207 -1021.68134771969 -0.000055096520 -1021.68134640476 0.000001314931 -1021.68134825239 -0.000001847631 -1021.68134826946 -0.000000017078 -1021.68134832405 -0.000000054584 -1021.68134832753 -0.000000003483 -1021.68134832763 -0.000000000102 -1021.68134832767 -0.000000000032 -1021.68134833 18 1.016432143096e+03 -6.278641432054e+03 2.290917218315e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855209. IVT= 278446 IEndB= 278446 NGot= 939524096 MDV= 24245620 LenX= 24245620 LenY= 24159915 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523260 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927592461. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 3.44D+02 5.73D+00. AX will form 162 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 162 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 6.88D+01 1.70D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 162 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 2.41D-01 4.45D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 162 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 7.59D-05 6.23D-04. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 74 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 7.34D-09 7.14D-06. 3 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 4.97D-13 7.65D-08. 2 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 4.20D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 727 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.654 -11.115 262.406 15.183 6.189 172.460 358.786 -15.440 415.193 48.273 34.914 342.841 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8982.800S 2017-07-21T01:39:29.000+02:00 -18.78271 -18.78226 -18.72479 -14.02282 -9.99368 -9.96277 -9.96237 -9.94120 -9.94105 -9.93566 -9.91923 -9.91072 -9.91041 -9.90728 -9.90484 -9.90397 -9.89888 -9.89092 -9.89024 -9.88712 -9.88634 -9.87943 -9.87859 -0.96498 -0.94490 -0.93752 -0.84004 -0.77991 -0.73832 -0.72593 -0.70348 -0.68799 -0.68571 -0.65106 -0.63655 -0.62632 -0.60983 -0.60466 -0.58398 -0.55574 -0.54272 -0.52614 -0.52427 -0.51682 -0.49410 -0.47591 -0.45799 -0.44907 -0.43893 -0.42542 -0.41432 -0.41115 -0.40798 -0.40356 -0.39931 -0.39558 -0.38940 -0.38675 -0.38488 -0.37973 -0.37782 -0.36589 -0.35911 -0.35621 -0.34694 -0.33928 -0.33397 -0.33009 -0.32514 -0.32318 -0.31863 -0.31343 -0.30868 -0.29986 -0.29761 -0.29272 -0.28906 -0.28695 -0.27903 -0.27229 -0.27124 -0.25936 -0.25311 -0.23186 -0.21705 -0.20747 -0.20413 -0.19211 -0.04378 -0.03950 -0.01636 0.02935 0.04816 0.05230 0.06122 0.07245 0.08488 0.08935 0.09778 0.10276 0.10490 0.10699 0.11326 0.11592 0.12030 0.12487 0.13072 0.13448 0.13892 0.13986 0.14191 0.14653 0.15533 0.15584 0.15812 0.16011 0.16277 0.16707 0.16995 0.17234 0.17383 0.17449 0.17940 0.18112 0.18650 0.18803 0.19449 0.19760 0.20248 0.20632 0.20813 0.21272 0.21462 0.22074 0.22609 0.23044 0.23554 0.23681 0.23830 0.24468 0.25410 0.25926 0.26595 0.26690 0.27246 0.28139 0.28775 0.28847 0.29060 0.29545 0.30117 0.30770 0.31519 0.31640 0.32663 0.32904 0.33580 0.34066 0.34321 0.34761 0.35478 0.35550 0.35955 0.36270 0.36950 0.38390 0.38731 0.39369 0.39717 0.40004 0.40727 0.41171 0.41308 0.41797 0.42707 0.43022 0.44162 0.44635 0.45234 0.46365 0.46730 0.47325 0.47671 0.48105 0.49307 0.49835 0.50705 0.51511 0.51620 0.52741 0.54161 0.54734 0.55134 0.55434 0.58177 0.59139 0.59658 0.61277 0.62611 0.64695 0.65189 0.68581 0.69955 0.71443 0.72894 0.75592 0.77997 0.79691 0.81960 0.82134 0.83534 0.84676 0.85077 0.85264 0.86378 0.88184 0.89633 0.90291 0.91241 0.93010 0.93747 0.95905 0.96074 0.96941 0.97209 0.97871 0.98867 0.99275 1.00547 1.01022 1.02088 1.02959 1.03809 1.04568 1.05449 1.06378 1.08067 1.08692 1.09566 1.10722 1.11602 1.12024 1.13109 1.13227 1.13912 1.14941 1.15506 1.16559 1.16921 1.17750 1.19091 1.19600 1.20928 1.21901 1.24517 1.25912 1.26387 1.28788 1.30353 1.31715 1.33048 1.36778 1.41416 1.42305 1.47790 1.53094 1.70481 1.72277 1.75766 22.29500 22.43613 22.49895 22.51479 22.53325 22.54066 22.55328 22.57900 22.59622 22.61914 22.63817 22.64176 22.65761 22.66161 22.67417 22.68599 22.69482 22.71175 22.78922 31.48306 41.54881 41.56388 41.56903 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 54 O O O N 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 H H H H H -0.273455 -0.304958 -0.299892 -0.352406 -0.390110 -0.379738 -0.374678 -0.023374 -0.348915 -0.402817 -0.714090 -0.711409 -0.528049 0.222752 -0.535625 0.551795 -0.509927 -0.461452 0.237786 -0.333352 0.175952 -0.532117 -0.529521 0.202571 0.194851 0.187732 0.186832 0.190830 0.185471 0.194687 0.201325 0.205521 0.181123 0.211948 0.213051 0.212429 0.204739 0.196102 0.223798 0.211324 0.237149 0.227876 0.297104 0.223876 0.265749 0.262888 0.234924 0.249741 0.219977 0.251340 0.234493 0.255272 0.223574 0.229306 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 O O O N C C C C C C C C C C C C C C C C C C C -0.273455 -0.304958 -0.299892 -0.055302 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