Gaussian 09 GINC-KIMIK2033 CBGUSER 000126961 EM64L-G09RevD.01 7-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 336.21369999999973 0 1 AuxInfo=1/0/N:16,17,13,14,26,24,25,22,23,10,15,11,12,20,21,8,18,19,9,7,6,3,4,5,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,15.3,17.3,18.3,19.3,22.1,24.1,25.1/rA:54O1OO1OO1NNCC3CCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s6s8;s8;s6;s6;s11;s12;s10;s13;s14;s3s7;s4s5s15;s2s18;s2;s21;s21;s22;s23;s24s25;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s16;s16;s16;s17;s17;s17;s20;s20;s4;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29058.inp" -scrdir="/scratch/" chk=000126961.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 000126961 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 16 16 14 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 15.9949146 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 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 20 20 21 21 22 22 23 23 24 24 25 25 26 9 20 21 18 19 49 19 9 11 12 8 18 40 9 10 27 15 28 29 13 30 31 14 32 33 16 34 35 17 36 37 19 38 39 41 42 43 44 45 46 20 47 48 22 23 24 50 25 51 26 52 26 53 54 1.2358 1.4117 1.3749 1.228 1.359 0.981 1.2231 1.3995 1.4583 1.4613 1.444 1.3866 1.0163 1.5293 1.5323 1.0911 1.5301 1.0975 1.0985 1.524 1.0963 1.0965 1.5239 1.0967 1.0941 1.5222 1.0964 1.0968 1.5221 1.0967 1.0944 1.5118 1.0956 1.0952 1.0944 1.0946 1.0945 1.0943 1.0947 1.0947 1.5139 1.0983 1.0961 1.3949 1.395 1.3948 1.086 1.3948 1.0866 1.3947 1.0862 1.3949 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 19 9 9 11 8 8 18 7 7 7 9 9 10 1 1 6 8 8 8 15 15 28 6 6 6 13 13 30 6 6 6 14 14 32 11 11 11 16 16 34 12 12 12 17 17 36 10 10 10 19 19 38 13 13 13 41 41 42 14 14 14 44 44 45 3 3 7 4 4 5 2 2 2 18 18 47 2 2 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 2 4 6 6 6 7 7 7 8 8 8 8 8 8 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 21 49 11 12 12 18 40 40 9 10 27 10 27 27 6 8 8 15 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 16 34 35 34 35 35 17 36 37 36 37 37 19 38 39 38 39 39 41 42 43 42 43 43 44 45 46 45 46 46 7 20 20 5 15 15 18 47 48 47 48 48 22 23 23 24 50 50 25 51 51 26 52 52 26 53 53 25 54 54 117.1671 111.8617 119.291 125.7255 114.918 123.1143 117.9654 118.7689 106.9915 111.3762 106.6616 110.5002 111.3408 109.884 122.875 119.9357 117.1529 112.1995 109.6137 110.0431 109.5786 109.3722 105.8335 112.3858 108.9346 108.8779 110.8455 109.0409 106.5707 112.3937 108.8711 109.5593 110.0324 109.9696 105.7955 112.7279 110.0538 109.6933 108.7834 109.026 106.3475 112.7382 109.6034 110.5448 108.7107 108.8958 106.1158 111.9031 109.6916 110.3729 107.9816 107.7108 109.0999 110.3005 110.8849 110.899 108.1609 108.1578 108.3407 110.3077 110.9141 110.8568 108.1541 108.1596 108.3518 125.5564 122.7344 111.7092 123.0789 111.4087 125.512 110.6834 112.0143 109.456 106.1156 108.5231 109.9515 120.0098 119.9958 119.9944 120.0051 122.2309 117.7436 119.9924 120.308 119.6996 120.0 120.0337 119.9651 120.0062 119.9998 119.994 120.002 120.0064 119.9916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 21 21 21 20 20 49 49 11 11 12 12 9 9 9 12 12 12 9 9 9 11 11 11 18 18 18 40 40 40 8 8 40 40 7 7 10 10 27 27 7 7 7 9 9 9 27 27 27 8 8 8 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 12 12 12 36 36 36 37 37 37 10 10 38 38 39 39 3 3 3 7 7 7 2 2 23 23 2 2 22 22 21 21 50 50 21 21 51 51 22 22 52 52 23 23 53 53 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 20 20 20 21 21 19 19 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 18 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 18 47 48 22 23 5 15 1 8 1 8 13 30 31 13 30 31 14 32 33 14 32 33 9 10 27 9 10 27 3 20 3 20 1 6 1 6 1 6 15 28 29 15 28 29 15 28 29 19 38 39 19 38 39 19 38 39 16 34 35 16 34 35 16 34 35 17 36 37 17 36 37 17 36 37 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 4 5 4 5 4 5 2 47 48 2 47 48 24 50 24 50 25 51 25 51 26 52 26 52 26 53 26 53 25 54 25 54 24 54 24 54 -150.1257 -31.9174 90.303 -29.9979 150.0253 -0.0646 -179.8791 -3.1078 179.0919 179.9949 2.1946 -89.998 146.7608 30.9145 87.2248 -36.0163 -151.8626 -89.9986 147.8352 32.5754 92.985 -29.1812 -144.441 -87.6038 151.5421 31.6483 87.8631 -32.9909 -152.8847 0.0009 179.9586 -175.4316 4.5261 -35.8152 142.053 85.5937 -96.538 -151.9997 25.8685 -62.9899 175.0287 59.0315 178.2344 56.253 -59.7443 54.9786 -67.0028 176.9999 -177.5964 -57.7756 62.4652 -55.595 64.2258 -175.5334 60.0008 179.8216 -59.9376 -179.1054 -57.4684 59.2045 -56.9411 64.6959 -178.6313 60.0757 -178.2873 -61.6144 -179.1014 -57.8709 58.7541 -57.5958 63.6348 -179.7403 58.5563 179.7869 -63.5881 -179.8808 60.3276 -60.084 57.7653 -62.0263 177.5621 -57.8136 -177.6052 61.9832 179.6114 59.8048 -60.6121 57.8744 -61.9322 177.6509 -57.3201 -177.1267 62.4564 179.135 -0.6741 58.3166 -121.4925 -59.3797 120.8112 0.5464 -121.1982 120.6771 -179.4127 58.8427 -59.282 -179.9662 -1.6481 0.0106 178.3287 179.9728 -0.0353 -0.004 179.9879 -0.0055 179.6093 -178.3981 1.2167 -0.0076 -179.9811 -179.9995 0.0269 -0.0061 179.9108 -179.6212 0.2957 0.0127 -179.9042 179.9862 0.0693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 324 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= 22578 NPrTT= 114156 LenC2= 17686 LenP2D= 52532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 8.50D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00189 0.00274 0.00347 0.00410 0.00436 0.00449 0.00473 0.00474 0.00709 0.00784 0.00942 0.00959 0.01116 0.01485 0.02023 0.02115 0.02144 0.02152 0.02154 0.02157 0.02159 0.02162 0.02172 0.02199 0.02223 0.02382 0.02789 0.03659 0.03666 0.03709 0.03795 0.03939 0.04226 0.04339 0.04449 0.04796 0.04870 0.04884 0.04986 0.05150 0.05367 0.05455 0.05499 0.05544 0.05546 0.05587 0.05593 0.05703 0.06756 0.07400 0.07498 0.08152 0.08262 0.08428 0.09294 0.09507 0.09718 0.11511 0.12004 0.12099 0.12199 0.12832 0.12917 0.13269 0.14359 0.14936 0.15187 0.15959 0.15992 0.15998 0.15999 0.16001 0.16002 0.16004 0.16007 0.16012 0.16054 0.16094 0.18263 0.18344 0.21434 0.21645 0.21858 0.21966 0.21987 0.22013 0.22146 0.22586 0.22889 0.23005 0.23735 0.23992 0.24521 0.24805 0.24960 0.25090 0.25197 0.26181 0.27018 0.29343 0.29831 0.30023 0.30121 0.30208 0.30744 0.30986 0.31270 0.32154 0.33148 0.33714 0.33833 0.34014 0.34030 0.34045 0.34077 0.34088 0.34098 0.34129 0.34141 0.34163 0.34208 0.34264 0.34279 0.34289 0.34293 0.34317 0.34319 0.34384 0.34495 0.34982 0.35212 0.35251 0.35265 0.35305 0.35591 0.35917 0.37084 0.40072 0.41671 0.42292 0.42381 0.43348 0.44749 0.45969 0.46489 0.46681 0.47404 0.47538 0.49606 0.51220 0.52282 0.53006 0.83267 0.90348 0.93908 RFO step: Lambda=-4.11456286D-08. 1 2 0.00097566 0.00000072 0.00000023 0.00000015 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 A93 A94 A95 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2.41481 2.76774 2.66338 2.40793 2.65074 1.88251 2.36651 2.60687 2.80698 2.80143 2.77564 2.58425 1.94509 2.92547 2.94274 2.08768 2.91464 2.09070 2.09031 2.92243 2.09219 2.08556 2.92606 2.09176 2.08625 2.91653 2.09465 2.08967 2.91656 2.09286 2.09219 2.86168 2.09531 2.08490 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1.91793 1.85108 1.94805 1.91471 1.89290 1.91719 1.92156 1.86754 1.95049 1.90529 1.90657 1.92053 1.91934 1.85929 1.95552 1.92966 1.95097 1.88315 1.90265 1.83695 1.93844 1.94383 1.93708 1.88036 1.88014 1.88130 1.93665 1.94328 1.94123 1.88051 1.87822 1.88115 2.17566 2.08616 2.02136 2.12302 1.94273 2.21720 1.91096 1.93870 1.93692 1.88680 1.89443 1.89480 2.16395 2.01207 2.10717 2.07744 2.11831 2.08744 2.08500 2.07535 2.12283 2.10895 2.07914 2.09509 2.10409 2.08317 2.09593 2.08372 2.09973 2.09973 -3.11776 -1.03520 1.07451 -0.03031 3.11196 0.02232 -3.09757 -0.01908 3.08481 3.07935 -0.09995 -1.62910 2.52295 0.48017 1.55240 -0.57874 -2.62153 -1.55358 2.61676 0.60546 1.54525 -0.56759 -2.57889 -2.49607 1.69810 -0.39017 0.47887 -1.61014 2.58477 -0.08657 3.05709 -3.05653 0.08713 -0.53556 2.64238 1.59257 -1.51267 -2.57556 0.60238 -1.00711 -3.12754 1.12766 -3.07098 1.09178 -0.93620 1.05915 -1.06127 -3.08925 -2.85268 -0.75138 1.28889 -0.72866 1.37265 -2.87027 1.30778 -2.87410 -0.83383 -3.12032 -0.99114 1.04302 -1.00962 1.11956 -3.12946 1.07079 -3.08321 -1.04905 -3.08945 -0.96092 1.06582 -0.99549 1.13304 -3.12341 1.03039 -3.12427 -1.09752 -3.13406 1.05322 -1.04294 1.02138 -1.07453 3.11249 -1.03090 -3.12681 1.06021 -3.13782 1.05086 -1.04756 1.02562 -1.06889 3.11588 -1.01727 -3.11178 1.07299 -2.79565 0.36909 1.35940 -1.75905 -0.62687 2.53787 3.09129 0.97702 -1.07511 -0.05226 -2.16653 2.06453 -3.14042 0.00059 0.00045 3.14146 3.14033 -0.00466 -0.00060 3.13759 0.00000 3.14151 -3.14102 0.00049 0.00029 3.14072 -3.13780 0.00262 -0.00030 -3.14125 3.14138 0.00043 0.00015 3.14110 -3.14026 0.00068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000009 0.004912 0.000976 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.415750e-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 4 4 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 20 20 21 21 22 22 23 23 24 24 25 25 26 9 20 21 18 19 49 19 9 11 12 8 18 40 9 10 27 15 28 29 13 30 31 14 32 33 16 34 35 17 36 37 19 38 39 41 42 43 44 45 46 20 47 48 22 23 24 50 25 51 26 52 26 53 54 1.2779 1.4646 1.4094 1.2742 1.4027 0.9962 1.2523 1.3795 1.4854 1.4825 1.4688 1.3675 1.0293 1.5481 1.5572 1.1048 1.5424 1.1064 1.1061 1.5465 1.1071 1.1036 1.5484 1.1069 1.104 1.5434 1.1084 1.1058 1.5434 1.1075 1.1071 1.5143 1.1088 1.1033 1.1046 1.1067 1.1059 1.1042 1.1064 1.1061 1.5325 1.1078 1.1084 1.4159 1.4159 1.4149 1.0942 1.4088 1.0944 1.4116 1.0958 1.4172 1.0956 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 19 9 9 11 8 8 18 7 7 7 9 9 10 1 1 6 8 8 8 15 15 28 6 6 6 13 13 30 6 6 6 14 14 32 11 11 11 16 16 34 12 12 12 17 17 36 10 10 10 19 19 38 13 13 13 41 41 42 14 14 14 44 44 45 3 3 7 4 4 5 2 2 2 18 18 47 2 2 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 2 4 6 6 6 7 7 7 8 8 8 8 8 8 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 21 49 11 12 12 18 40 40 9 10 27 10 27 27 6 8 8 15 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 16 34 35 34 35 35 17 36 37 36 37 37 19 38 39 38 39 39 41 42 43 42 43 43 44 45 46 45 46 46 7 20 20 5 15 15 18 47 48 47 48 48 22 23 23 24 50 50 25 51 51 26 52 52 26 53 53 25 54 54 118.2164 109.0785 118.1692 124.6524 117.1362 122.2978 116.9594 120.0485 106.6576 112.6308 106.8452 109.1229 112.6131 109.0021 122.4409 118.9124 118.6123 112.4661 109.4877 108.8827 109.1212 110.1036 106.6074 112.5896 108.1971 107.7807 110.2549 109.4851 108.4166 113.3194 107.5165 110.3429 109.4248 109.8913 106.0594 111.6101 109.7059 108.4551 109.8479 110.0983 107.0046 111.7564 109.1631 109.2387 110.0378 109.9721 106.5283 112.0349 110.5594 111.784 107.8976 109.0168 105.2549 111.0653 111.3726 110.9859 107.7371 107.7242 107.7907 110.9625 111.3417 111.2252 107.7451 107.6132 107.7813 124.6514 119.5419 115.8066 121.6389 111.3139 127.0338 109.4848 111.074 110.9812 108.1084 108.5413 108.5693 123.9858 115.2813 120.7328 119.0278 121.3686 119.6036 119.4614 118.9081 121.6302 120.8336 119.1261 120.0403 120.5551 119.3571 120.0878 119.3892 120.3055 120.3053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 21 21 21 20 20 49 49 11 11 12 12 9 9 9 12 12 12 9 9 9 11 11 11 18 18 18 40 40 40 8 8 40 40 7 7 10 10 27 27 7 7 7 9 9 9 27 27 27 8 8 8 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 12 12 12 36 36 36 37 37 37 10 10 38 38 39 39 3 3 3 7 7 7 2 2 23 23 2 2 22 22 21 21 50 50 21 21 51 51 22 22 52 52 23 23 53 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 20 20 20 21 21 19 19 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 18 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 18 47 48 22 23 5 15 1 8 1 8 13 30 31 13 30 31 14 32 33 14 32 33 9 10 27 9 10 27 3 20 3 20 1 6 1 6 1 6 15 28 29 15 28 29 15 28 29 19 38 39 19 38 39 19 38 39 16 34 35 16 34 35 16 34 35 17 36 37 17 36 37 17 36 37 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 4 5 4 5 4 5 2 47 48 2 47 48 24 50 24 50 25 51 25 51 26 52 26 52 26 53 26 53 25 54 25 54 24 54 24 -178.5625 -59.2435 61.6396 -1.7988 178.2443 1.2791 -177.4815 -1.1087 176.7348 176.4528 -5.7037 -93.3073 144.5879 27.5449 88.9467 -33.1581 -150.2011 -89.0395 149.9087 34.6694 88.545 -32.5069 -147.7462 -143.0208 97.2958 -22.3612 27.4243 -92.2591 148.0839 -4.9572 175.1568 -175.1156 4.9985 -30.6774 151.4017 91.2504 -86.6705 -147.5687 34.5104 -57.7258 -179.2156 64.587 -175.9714 62.5389 -53.6585 60.674 -60.8158 -177.0132 -163.4915 -43.1012 73.8041 -41.793 78.5973 -164.4974 74.8882 -164.7215 -47.8162 -178.7791 -56.7876 59.7645 -57.8446 64.1469 -179.3009 61.3497 -176.6587 -60.1066 -177.0263 -55.0715 61.0499 -57.0562 64.8986 -178.98 59.018 -179.0272 -62.9058 -179.5764 60.3369 -59.7642 58.514 -61.5727 178.3262 -59.0774 -179.1641 60.7348 -179.7849 60.2082 -60.0221 58.7646 -61.2424 178.5273 -58.2838 -178.2907 61.479 -160.1001 21.2217 77.9738 -100.7043 -35.8396 145.4822 177.1173 55.9863 -61.5989 -2.9906 -124.1215 118.2932 -179.9318 0.0273 0.0228 179.9819 179.9256 -0.2679 -0.0328 179.7737 0.0036 179.9953 -179.9562 0.0355 0.0165 179.9502 -179.7846 0.1491 -0.0196 -179.979 179.9888 0.0293 0.0094 179.9689 -179.9238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.21369999999973 AuxInfo=1/0/N:16,17,13,14,26,24,25,22,23,10,15,11,12,20,21,8,18,19,9,7,6,3,4,5,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,15.3,17.3,18.3,19.3,22.1,24.1,25.1/rA:54O1OO1OO1NNCC3CCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s6s8;s8;s6;s6;s11;s12;s10;s13;s14;s3s7;s4s5s15;s2s18;s2;s21;s21;s22;s23;s24s25;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s16;s16;s16;s17;s17;s17;s20;s20;s4;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2185772 0.0874560 0.0736239 -14.02884 -14.02439 -10.04818 -10.00376 -9.99115 -9.96237 -9.96063 -9.95285 -9.93471 -9.92779 -9.92079 -9.91852 -9.90332 -9.90235 -9.90055 -9.89796 -9.89574 -9.88890 -9.88789 -9.88250 -9.87972 -1.04838 -0.99626 -0.96873 -0.96201 -0.95939 -0.86370 -0.86058 -0.78312 -0.75447 -0.72450 -0.71338 -0.70469 -0.68529 -0.68159 -0.64960 -0.63525 -0.62881 -0.60057 -0.56286 -0.55522 -0.55240 -0.54329 -0.53832 -0.53166 -0.49805 -0.49293 -0.48205 -0.47150 -0.45937 -0.45109 -0.44564 -0.44066 -0.43793 -0.42470 -0.42175 -0.41368 -0.40963 -0.40639 -0.40114 -0.39395 -0.38486 -0.37748 -0.37448 -0.37008 -0.36537 -0.35782 -0.35252 -0.34775 -0.34360 -0.34286 -0.33665 -0.32863 -0.32734 -0.32577 -0.32152 -0.31716 -0.31312 -0.30835 -0.30567 -0.30236 -0.29265 -0.29007 -0.28872 -0.28434 -0.26365 -0.24565 -0.22905 -0.22866 -0.21233 -0.20303 -0.19832 -0.19559 -0.05263 -0.03609 -0.02374 -0.02230 -0.01444 0.03099 0.04069 0.05658 0.07027 0.07530 0.08405 0.08946 0.09383 0.09713 0.10169 0.10682 0.11153 0.11396 0.12516 0.12779 0.13469 0.13604 0.13885 0.14124 0.14424 0.14509 0.15328 0.15899 0.16264 0.16671 0.17033 0.17206 0.17468 0.17818 0.18089 0.18356 0.18672 0.18751 0.19296 0.19413 0.20031 0.20403 0.21008 0.21219 0.21475 0.21714 0.22435 0.22955 0.23141 0.24648 0.24809 0.25041 0.25693 0.26098 0.26452 0.26816 0.26916 0.27294 0.27835 0.28266 0.28781 0.29020 0.29298 0.29948 0.30278 0.30780 0.31838 0.32666 0.33057 0.33191 0.33487 0.34128 0.34446 0.35111 0.35886 0.36053 0.36751 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 -1.3276 -3.4477 -1.1679 3.8747 -142.1598 -149.3579 -157.2145 -13.5383 13.3427 -0.9831 7.4176 0.2195 -7.6371 -13.5383 13.3427 -0.9831 109.7497 -113.6777 2.6017 -7.0373 29.7658 -30.7829 44.2123 -6.4599 -22.3814 -35.8741 -13015.6544 -3364.3821 -1891.0367 -182.1660 -104.0082 217.0623 150.1151 1.5396 -31.0572 -3204.7905 -2559.7485 -1031.6379 -92.0170 103.0705 51.3145 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21369999999973 AuxInfo=1/0/N:16,17,13,14,26,24,25,22,23,10,15,11,12,20,21,8,18,19,9,7,6,3,4,5,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,15.3,17.3,18.3,19.3,22.1,24.1,25.1/rA:54O1OO1OO1NNCC3CCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s6s8;s8;s6;s6;s11;s12;s10;s13;s14;s3s7;s4s5s15;s2s18;s2;s21;s21;s22;s23;s24s25;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s16;s16;s16;s17;s17;s17;s20;s20;s4;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2007469 0.0949978 0.0787185 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= 294 294 294 294 295 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 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= 22578 NPrTT= 114156 LenC2= 17915 LenP2D= 53044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 9.74D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 295 295 296 297 297 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1224.24007575289 -1224.10702208828 0.133053664605 -1224.64200815151 -0.534986063225 -1224.63429567970 0.007712471808 -1224.81968850630 -0.185392826599 -1224.88229477953 -0.062606273229 -1224.88312983741 -0.000835057876 -1224.88376813220 -0.000638294798 -1224.88383434926 -0.000066217054 -1224.88368909653 0.000145252730 -1224.88369273247 -0.000003635945 -1224.88369080477 0.000001927700 -1224.88369469576 -0.000003890990 -1224.88369482739 -0.000000131629 -1224.88369483440 -0.000000007006 -1224.88369483477 -0.000000000373 -1224.88369483483 -0.000000000057 -1224.88369483481 0.000000000016 -1224.88369483 18 1.220548459999e+03 -7.490579776475e+03 2.729792776184e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 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. -5.22298729e-01 -1.35642912e+00 -4.59494422e-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 54 8 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 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 0.006119510 0.010345372 0.045658057 -0.006046066 0.020431387 -0.023260003 -0.016587317 0.023376760 -0.038871517 0.021508827 -0.010811293 -0.017981124 -0.035635410 -0.009666533 0.025474533 0.006211759 -0.008371557 0.009849206 0.017215925 -0.007795482 -0.005474219 -0.002190394 -0.000600109 -0.000945766 -0.023373205 0.007370672 -0.045390621 -0.000499180 -0.003385832 0.001640892 0.003975225 0.006331976 0.009250573 0.005771772 -0.006525858 -0.002028609 -0.004753584 -0.004345077 0.002329878 0.003763261 0.005162616 -0.004758781 -0.005379634 0.000392316 0.002776117 -0.001359619 0.001441890 0.000696108 -0.001597317 -0.000058429 -0.001903781 0.001048685 -0.015487530 0.028276104 0.015564368 0.024510468 -0.008193721 -0.006127043 -0.008045387 0.011855662 0.001970934 -0.005682326 0.006865181 0.003982955 -0.009719293 0.015021165 -0.002922661 0.011834687 -0.014344156 0.003961760 -0.004010205 0.005034293 0.003107089 0.003518288 -0.004662343 0.015684477 -0.005633003 0.001652143 -0.000665456 0.002305829 -0.008073918 -0.004739576 0.000325341 -0.001129637 -0.001109281 0.000765218 0.005725880 -0.002595959 0.004063151 -0.005641472 0.003989123 0.001357089 0.004367434 -0.006430436 0.001399394 0.000066887 -0.000182737 -0.007979597 -0.003685916 -0.003479458 -0.004440764 -0.006561244 0.004234764 -0.004185929 0.003084467 -0.000663817 0.006675242 0.003666224 0.007385505 -0.001191979 0.004291380 0.005149001 -0.000251783 -0.007051310 0.007715359 0.000138319 -0.003239416 -0.000502335 0.000605459 0.006067905 -0.005979363 -0.001027263 0.003348582 -0.002964960 0.006259506 -0.003881579 0.002731027 0.004233600 0.005334981 0.002874368 0.002676533 -0.005076315 -0.007499523 0.000878629 -0.003185769 0.000488945 -0.007135235 -0.003578474 0.006173676 -0.006897197 0.002975851 -0.001747509 -0.002042445 0.010640040 -0.005742849 -0.010341063 0.002528149 -0.005838057 -0.000183806 0.003075804 -0.005008043 0.002760524 -0.002970862 0.001708373 -0.003428516 0.005186879 0.003083164 0.002036433 -0.005022194 0.006200935 -0.001953210 0.000172370 0.045658057 0.010291577 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1224.92294335784 -1224.92296389052 -0.000020532682 -1224.92296375374 0.000000136778 -1224.92296398368 -0.000000229939 -1224.92296404028 -0.000000056594 -1224.92296404620 -0.000000005920 -1224.92296404629 -0.000000000091 -1224.92296404648 -0.000000000197 -1224.92296404645 0.000000000033 -1224.92296405 9 1.218955533951e+03 -7.484441637416e+03 2.727781086884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.810999 -18.802114 -18.768252 -18.736615 -18.734650 -14.040837 -14.024614 -10.039546 -10.005156 -10.002467 -9.970319 -9.968104 -9.956251 -9.947586 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0.108275 0.119206 0.121161 0.128040 0.131222 0.133311 0.138632 0.141152 0.142140 0.144624 0.154414 0.157302 0.160934 0.163217 0.164984 0.167607 0.170014 0.173826 0.175993 0.178490 0.180667 0.183431 0.189418 0.190803 0.196498 0.198444 0.201733 0.204443 0.210651 0.214581 0.217006 0.227867 0.239137 0.241754 0.242936 0.252443 0.257130 0.258566 0.265764 0.266072 0.270356 0.273634 0.278069 0.281791 0.290774 0.292293 0.296937 0.303529 0.307171 0.309619 0.315486 0.322157 0.328800 0.332785 0.335254 0.339490 0.345563 0.352880 0.357591 0.360280 0.365533 0.368232 0.371761 0.378892 0.385885 0.387333 0.395216 0.397979 0.400298 0.400984 0.408132 0.414677 0.419654 0.422507 0.422892 0.431108 0.434974 0.445618 0.452858 0.460055 0.471767 0.477420 0.480046 0.481761 0.496540 0.502121 0.503393 0.513857 0.524880 0.537347 0.558752 0.562609 0.566726 0.588758 0.596584 0.605094 0.609713 0.611383 0.621618 0.633202 0.640424 0.653656 0.658106 0.666367 0.697016 0.708000 0.709944 0.729747 0.730056 0.758685 0.790028 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15.956012 15.957075 15.954871 15.956354 15.958299 15.954718 15.956223 15.958404 15.957696 15.957753 2.510373 2.490124 2.357432 2.504045 2.856230 2.050016 2.163774 1.541114 1.511862 1.398790 1.476176 1.634788 1.603601 1.662722 1.707974 1.497015 1.583464 1.669106 1.502267 1.358881 1.452384 1.636114 1.718874 1.423507 1.409435 1.379137 1.400961 1.381951 1.296885 1.345991 1.282296 1.224088 1.343820 1.461207 1.882980 1.024877 1.345074 1.402382 1.430797 1.484630 1.484627 1.233682 1.083072 1.627830 1.610019 1.404614 1.361543 1.251824 1.972290 1.731157 1.327738 1.714374 1.531914 1.490784 1.364947 1.548823 1.367305 1.318866 1.306769 1.356675 1.185820 1.518394 1.515948 1.531617 2.399305 2.418598 1.134988 2.052063 2.219231 2.037588 2.407147 1.704779 2.253532 1.403618 2.107435 1.639105 2.118713 1.561127 2.164135 1.114566 1.174645 1.238099 1.242959 1.339720 1.262401 1.398268 1.201221 1.746604 1.379669 1.315160 1.304132 1.265848 1.287872 1.186545 1.577227 1.314716 1.312865 1.520342 1.524435 1.602452 1.170558 1.734929 1.380268 1.464214 1.585004 1.444253 1.311359 1.281768 1.590653 1.191386 1.672004 1.443912 1.461931 1.397857 1.524600 1.587455 1.583466 1.348072 1.028580 1.510831 1.392284 1.750507 1.333432 1.376607 1.489405 1.520356 1.302824 1.309078 1.383524 1.397910 1.459254 1.587481 1.600440 1.366077 1.856696 1.609881 1.538857 1.544361 1.587582 1.537628 1.304266 1.415942 1.371470 1.578425 1.632752 1.748832 1.760525 1.764358 1.740555 1.881727 2.015830 1.845007 1.905032 1.757213 1.942006 1.990835 1.797833 1.989814 2.118873 2.089340 2.138563 1.928771 2.174107 2.061431 2.399692 2.387040 2.425221 1.970466 2.233116 2.104299 2.078761 2.126815 2.655025 2.896757 2.807864 2.277498 2.211344 2.359221 1.991517 1.995586 2.318731 2.098337 2.110460 2.145766 2.379100 2.469711 2.150233 2.914551 2.586093 1.857251 2.049319 2.034052 2.377672 2.402373 2.373294 2.815985 2.515891 2.482817 2.688312 2.802847 2.728621 2.638671 2.520246 2.707767 2.606615 2.828232 2.984909 3.023281 2.827224 2.609332 2.849303 2.748187 2.888370 2.847104 2.892667 2.808313 2.886835 2.890543 2.862102 2.838468 3.009272 2.808470 2.863718 3.007985 2.794783 2.892781 2.808337 2.645225 2.889339 2.907049 2.593439 2.734554 2.653207 2.615032 2.646549 2.704388 2.685131 2.618420 2.723148 2.703200 2.633972 2.693695 2.527336 2.939630 2.689516 2.784702 2.698296 2.747799 2.833211 2.746729 2.965729 2.986780 3.031938 2.888310 3.718426 2.984568 3.014994 3.174785 3.927516 4.734067 5.170038 5.184338 5.197857 5.368482 57.408709 57.406648 57.409707 57.407278 57.409133 57.413314 57.405142 57.405916 57.398932 57.394999 57.394800 57.396966 57.392448 57.385557 57.385943 57.377246 57.395666 57.377846 57.381345 80.073814 80.071894 105.855007 105.842644 105.842600 105.842732 105.843014 1.218955533951D+03 PT23703.100S Fri Jul 7 04:59:44 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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 0.85925 0.96834 0.84397 1.18320 1.16947 1.05501 0.40744 0.40436 0.22077 1.13219 0.85948 0.93757 0.88930 0.98993 1.18912 1.29949 0.15147 0.36250 0.41375 1.13246 0.85922 0.97344 0.84342 1.29494 1.05745 1.04907 0.42228 0.31379 0.26318 1.13229 0.85943 0.95190 0.86909 1.23047 1.01171 1.23547 0.44742 0.19504 0.46273 1.13248 0.85921 0.97543 0.83980 1.05023 1.30306 1.04563 0.25837 0.43181 0.31611 1.15918 0.83106 0.82021 0.69354 1.06017 1.05212 0.97492 0.22153 0.22436 0.06930 1.15911 0.83114 0.81831 0.72753 0.97296 1.10607 1.05257 0.13299 0.34938 0.25263 1.17423 0.81398 0.72856 0.60254 0.78800 0.90646 0.95039 -0.01756 0.04781 0.12570 1.17448 0.81393 0.78547 0.23793 0.81429 0.83456 0.85797 0.10845 0.13256 0.05844 1.17423 0.81415 0.72197 0.63824 0.91726 0.84138 0.92709 0.18895 0.04686 0.20212 1.17427 0.81420 0.73567 0.61828 0.88214 0.84648 0.93318 0.09012 0.11167 0.16378 1.17428 0.81418 0.73610 0.63153 0.93278 0.93833 0.78704 0.17202 0.18162 0.02837 1.17425 0.81426 0.72827 0.58209 0.87469 0.89480 0.91110 0.08204 0.14441 0.15484 1.17423 0.81423 0.72597 0.59567 0.92457 0.90692 0.85704 0.17712 0.16664 0.03074 1.17419 0.81417 0.72828 0.61543 0.92305 0.85326 0.93233 0.16975 0.07138 0.18864 1.17421 0.81436 0.72564 0.67352 0.91114 0.89827 0.91653 0.19904 0.16945 0.20554 1.17421 0.81436 0.72577 0.67022 0.92157 0.92267 0.88194 0.21298 0.22087 0.13706 1.17446 0.81402 0.79111 0.19582 0.89509 0.79267 0.82762 0.09666 0.12103 0.09588 1.17460 0.81395 0.80895 0.20782 0.81240 0.88526 0.76024 0.12514 0.11332 0.14189 1.17423 0.81410 0.74014 0.65429 0.84527 0.88656 0.92713 0.10629 0.13624 0.17527 1.17439 0.81402 0.77864 0.25483 0.78508 0.84914 0.93108 -0.03774 0.13507 -0.03894 1.17428 0.81413 0.74959 0.50565 0.93071 0.84167 0.88859 0.05156 0.22547 0.17454 1.17432 0.81410 0.75113 0.52935 0.91678 0.83818 0.89157 0.04766 0.22810 0.18565 1.17438 0.81409 0.75489 0.51851 0.91398 0.81350 0.89586 0.00697 0.21389 0.13151 1.17439 0.81414 0.75791 0.49911 0.91866 0.80845 0.89465 0.03977 0.16753 0.12240 1.17436 0.81417 0.75364 0.51198 0.93380 0.81939 0.88036 0.15781 0.17498 0.03380 0.51864 0.22485 0.51390 0.24293 0.51314 0.23514 0.51976 0.27248 0.51295 0.23259 0.51898 0.25921 0.52356 0.26248 0.51984 0.28690 0.51674 0.24397 0.51774 0.27596 0.51497 0.22120 0.51101 0.23321 0.51087 0.23393 0.49857 0.19279 0.51478 0.26258 0.51551 0.27767 0.51445 0.26430 0.51396 0.25345 0.51565 0.27856 0.51558 0.27801 0.51394 0.26502 0.51598 0.24118 0.47740 0.14078 0.52115 0.23010 0.51477 0.22387 0.52081 0.24920 0.51995 0.24540 0.52031 0.24717 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 O O N 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 -0.244238 -0.224819 -0.209242 -0.395557 -0.212135 -0.106374 -0.402679 -0.120116 0.181934 -0.472254 -0.369789 -0.396249 -0.360752 -0.373134 -0.470462 -0.687697 -0.681645 0.195634 0.156429 -0.459510 0.354428 -0.356202 -0.376827 -0.237578 -0.197026 -0.254290 0.256507 0.243170 0.251724 0.207756 0.254462 0.221807 0.213954 0.193264 0.239288 0.206301 0.263829 0.255783 0.255202 0.308644 0.222635 0.206816 0.221251 0.232588 0.205786 0.206404 0.221038 0.242833 0.381825 0.248745 0.261359 0.229997 0.234656 0.232528 0.00000 -14.04084 -14.02461 -10.03955 -10.00516 -10.00247 -9.97032 -9.96810 -9.95625 -9.94759 -9.93352 -9.91564 -9.91184 -9.91151 -9.91085 -9.91027 -9.90913 -9.90608 -9.90408 -9.90012 -9.89589 -9.88932 -1.01710 -0.98035 -0.95320 -0.94364 -0.93652 -0.86242 -0.84784 -0.77752 -0.73903 -0.72563 -0.70904 -0.70225 -0.68116 -0.67464 -0.64710 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0.28179 0.29077 0.29229 0.29694 0.30353 0.30717 0.30962 0.31549 0.32216 0.32880 0.33278 0.33525 0.33949 0.34556 0.35288 0.35759 0.36028 0.36553 0.36823 0.37176 0.37889 0.38588 0.38733 0.39522 0.39798 0.40030 0.40098 0.40813 0.41468 0.41965 0.42251 0.42289 0.43111 0.43497 0.44562 0.45286 0.46005 0.47177 0.47742 0.48005 0.48176 0.49654 0.50212 0.50339 0.51386 0.52488 0.53735 0.55875 0.56261 0.56673 0.58876 0.59658 0.60509 0.60971 0.61138 0.62162 0.63320 0.64042 0.65366 0.65811 0.66637 0.69702 0.70800 0.70994 0.72975 0.73006 0.75869 0.79003 0.79553 0.80334 0.82066 0.83067 0.83481 0.83865 0.85345 0.86336 0.86822 0.87846 0.88148 0.89533 0.90762 0.91175 0.91897 0.92772 0.93492 0.94156 0.96053 0.96748 0.97027 0.97538 0.98735 0.99977 1.00127 1.01146 1.01284 1.03846 1.04708 1.04894 1.06228 1.06738 1.07444 1.07811 1.08983 1.10449 1.12099 1.12747 1.13831 1.15118 1.16030 1.17223 1.17453 1.19792 1.20664 1.21214 1.23581 1.26242 1.27402 1.28547 1.29998 1.34867 1.35576 1.37512 1.47155 1.48745 1.49785 1.51007 1.53489 1.56323 1.69417 1.70659 1.73696 1.80833 22.27495 22.37934 22.43656 22.46422 22.49476 22.51093 22.52515 22.55050 22.58865 22.59394 22.60121 22.61003 22.62750 22.64175 22.65275 22.66075 22.66828 22.67205 22.76689 31.50963 31.53064 41.45109 41.52750 41.55076 41.57136 41.57773 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 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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 1.13250 0.85921 0.96827 0.86888 1.15567 1.18675 1.03800 0.38439 0.39211 0.30640 1.13229 0.85941 0.93869 0.90868 1.08890 1.21901 1.13313 0.33453 0.38432 0.31223 1.13251 0.85920 0.96893 0.87089 1.27929 1.04929 1.05073 0.42649 0.35360 0.29591 1.13239 0.85935 0.95602 0.88973 1.19085 0.99772 1.25202 0.41932 0.21670 0.49892 1.13254 0.85916 0.97709 0.85288 1.04967 1.29650 1.02904 0.21562 0.45928 0.36910 1.15921 0.83103 0.82070 0.70862 1.02136 1.00990 1.04149 0.14089 0.16075 0.22162 1.15915 0.83109 0.82349 0.73420 0.95101 1.10819 1.05670 0.10787 0.37977 0.24276 1.17429 0.81400 0.72563 0.63663 0.77193 0.88584 0.95486 -0.00383 0.05686 0.15386 1.17452 0.81398 0.78374 0.27594 0.81713 0.86280 0.80606 0.09646 0.12023 0.09203 1.17429 0.81419 0.72384 0.63216 0.91725 0.83423 0.90990 0.15773 0.04710 0.16594 1.17433 0.81420 0.73501 0.63690 0.92780 0.79644 0.90762 0.14080 0.09243 0.12465 1.17433 0.81420 0.73421 0.64979 0.89332 0.92317 0.81591 0.15812 0.17581 0.04203 1.17430 0.81428 0.72686 0.60115 0.88790 0.88218 0.88483 0.12710 0.12025 0.12818 1.17430 0.81428 0.72664 0.60336 0.90412 0.90892 0.84184 0.16392 0.17018 0.03842 1.17421 0.81419 0.72587 0.64754 0.91033 0.85122 0.93791 0.14406 0.05429 0.21070 1.17425 0.81439 0.72423 0.68594 0.91504 0.87549 0.91295 0.21899 0.14817 0.21266 1.17425 0.81439 0.72425 0.68527 0.90107 0.91322 0.89094 0.18721 0.20946 0.17273 1.17452 0.81403 0.78872 0.26121 0.89637 0.77731 0.81606 0.11414 0.12661 0.09783 1.17472 0.81388 0.81053 0.25052 0.85815 0.83200 0.71886 0.09971 0.09209 0.18152 1.17437 0.81408 0.74553 0.65171 0.91996 0.88444 0.80224 0.14907 0.14840 0.09678 1.17448 0.81405 0.77860 0.28720 0.78017 0.85591 0.89065 -0.02670 0.06644 -0.02195 1.17432 0.81418 0.74808 0.52234 0.90285 0.85059 0.88509 -0.00224 0.23949 0.20891 1.17435 0.81413 0.75022 0.54947 0.94212 0.82670 0.85842 0.12810 0.18617 0.15017 1.17442 0.81412 0.75470 0.53733 0.92545 0.81461 0.86000 0.10435 0.15130 0.09135 1.17443 0.81417 0.75783 0.51433 0.90915 0.82046 0.87004 -0.05273 0.20812 0.17996 1.17439 0.81420 0.75302 0.52776 0.92993 0.82303 0.85803 0.11159 0.16341 0.09829 0.51162 0.21987 0.50981 0.26100 0.51106 0.24711 0.51527 0.28527 0.50829 0.23697 0.51406 0.26722 0.51691 0.25575 0.51411 0.29323 0.51237 0.25359 0.51332 0.28174 0.51296 0.26752 0.50073 0.21058 0.50684 0.23292 0.47013 0.14615 0.51038 0.26588 0.51067 0.28386 0.50994 0.27019 0.50995 0.26214 0.51024 0.28130 0.50993 0.27346 0.50788 0.24949 0.50824 0.25016 0.47338 0.14946 0.51653 0.23282 0.51113 0.23314 0.51593 0.25850 0.51567 0.25507 0.51557 0.25515 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 O O N 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 -0.292175 -0.311207 -0.286830 -0.413019 -0.240884 -0.115567 -0.394239 -0.170083 0.157096 -0.376628 -0.350169 -0.380887 -0.347045 -0.345980 -0.470302 -0.682118 -0.672792 0.133196 0.168035 -0.386578 0.401134 -0.343603 -0.379852 -0.227626 -0.195757 -0.253661 0.268516 0.229188 0.241827 0.199458 0.254744 0.218725 0.227337 0.192658 0.234033 0.204937 0.219522 0.288691 0.260238 0.383720 0.223736 0.205473 0.219867 0.227909 0.208464 0.216603 0.242631 0.241603 0.377167 0.250654 0.255725 0.225570 0.229258 0.229286 0.00000 -4.86683121e-01 5.46328687e-01 -3.90639572e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2370 1.3886 -0.9929 2.1082 -135.1837 -151.1428 -157.6511 -8.7783 7.9552 -4.3370 12.8088 -3.1502 -9.6586 -8.7783 7.9552 -4.3370 169.1429 -40.5637 12.7379 -12.2945 69.3828 -29.0242 18.3492 36.9002 25.1412 21.4808 -11396.5266 -3898.5325 -2352.1717 -173.9767 -637.8863 312.7565 -310.5154 -726.8641 -196.5215 -2831.4526 -2348.5351 -1144.0133 127.1082 -227.2650 95.7171 0 -1224.922964 3.772E-9 1.936E-5 9.5230315,-2.3421189,-7.1809126,-6.5264395,5.9145317,-3.2244837 C01 [X(C19H28N2O5)] -0.4866831 0.5463287 -0.3906396 @ -0.000006669 -0.000005583 -0.000009769 0.000039102 0.000007385 -0.000005534 -0.000014657 -0.000062463 -0.000083301 -0.000004790 0.000002149 -0.000003611 0.000013271 -0.000001024 -0.000003327 0.000008363 -0.000021039 0.000004778 0.000019010 -0.000024265 -0.000066930 -0.000027135 -0.000029379 0.000023856 -0.000009574 0.000027167 0.000008451 0.000022639 0.000035396 -0.000017966 -0.000010023 0.000024687 0.000010808 0.000005574 0.000002444 -0.000009530 0.000007675 0.000008190 -0.000008806 0.000003450 0.000004514 0.000006801 -0.000006955 -0.000009535 0.000011755 -0.000001281 -0.000001062 -0.000001890 -0.000004979 -0.000003943 -0.000007112 0.000012663 0.000093073 0.000145807 -0.000015016 0.000002198 0.000011777 -0.000031666 0.000010915 -0.000009271 -0.000038276 -0.000018188 0.000000932 -0.000002613 -0.000000665 0.000005078 0.000007310 -0.000004817 0.000001320 -0.000003892 -0.000004126 0.000004053 -0.000001560 -0.000006441 -0.000001253 0.000003765 0.000002252 -0.000002721 0.000011077 -0.000011257 0.000001683 -0.000007532 0.000003741 0.000002836 -0.000000911 0.000000390 -0.000000941 0.000003829 -0.000000889 -0.000002680 0.000002676 -0.000001926 -0.000005544 -0.000002677 0.000000407 -0.000001858 0.000000304 0.000005316 0.000004323 0.000000873 0.000003882 -0.000002863 -0.000000607 0.000001366 -0.000000546 0.000002914 -0.000002634 0.000000377 0.000001544 -0.000001901 -0.000004110 0.000006492 -0.000001055 -0.000005150 -0.000003187 -0.000001801 0.000003663 0.000005896 -0.000005798 0.000006053 0.000001532 0.000002653 -0.000001031 0.000002077 0.000002388 -0.000001064 0.000001669 0.000003028 -0.000003375 0.000002289 0.000000427 0.000000758 0.000003288 0.000000989 -0.000000415 0.000001220 0.000000780 0.000002487 -0.000004502 -0.000014657 -0.000002974 0.000007875 -0.000003932 0.000004584 -0.000001170 0.000002365 0.000000073 0.000003612 0.000000575 -0.000001854 0.000000241 0.000000583 0.000001135 -0.000000880 -0.000004925 0.000000869 -0.000000619 -0.000001276 -0.000000371 -0.000001056 -0.000004678 0.000001542 336.21369999999973 AuxInfo=1/0/N:16,17,13,14,26,24,25,22,23,10,15,11,12,20,21,8,18,19,9,7,6,3,4,5,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,15.3,17.3,18.3,19.3,22.1,24.1,25.1/rA:54O1OO1OO1NNCC3CCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s6s8;s8;s6;s6;s11;s12;s10;s13;s14;s3s7;s4s5s15;s2s18;s2;s21;s21;s22;s23;s24s25;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s16;s16;s16;s17;s17;s17;s20;s20;s4;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000126961 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C19H28N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.21369999999973 0 1 AuxInfo=1/0/N:16,17,13,14,26,24,25,22,23,10,15,11,12,20,21,8,18,19,9,7,6,3,4,5,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,15.3,17.3,18.3,19.3,22.1,24.1,25.1/rA:54O1OO1OO1NNCC3CCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s6s8;s8;s6;s6;s11;s12;s10;s13;s14;s3s7;s4s5s15;s2s18;s2;s21;s21;s22;s23;s24s25;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s16;s16;s16;s17;s17;s17;s20;s20;s4;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30702.inp" -scrdir="/scratch/" chk=000126961-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 000126961 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 16 16 14 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 15.9949146 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 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000152 0.000049 0.084038 0.023560 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.172523e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2312.7819770545 316 736 316 98 98 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 C19H28N2O5 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 0 336.21369999999973 AuxInfo=1/0/N:16,17,13,14,26,24,25,22,23,10,15,11,12,20,21,8,18,19,9,7,6,3,4,5,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,15.3,17.3,18.3,19.3,22.1,24.1,25.1/rA:54O1OO1OO1NNCC3CCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s6s8;s8;s6;s6;s11;s12;s10;s13;s14;s3s7;s4s5s15;s2s18;s2;s21;s21;s22;s23;s24s25;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s16;s16;s16;s17;s17;s17;s20;s20;s4;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2007469 0.0949978 0.0787185 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= 22578 NPrTT= 114156 LenC2= 17915 LenP2D= 53044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 9.74D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 295 296 296 296 297 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1224.30783904377 -1224.08560687858 0.222232165187 -1224.66720266356 -0.581595784983 -1224.65471948159 0.012483181973 -1224.83661979234 -0.181900310749 -1224.92218836191 -0.085568569570 -1224.92255168710 -0.000363325192 -1224.92296780424 -0.000416117140 -1224.92299812393 -0.000030319688 -1224.92300461494 -0.000006491011 -1224.92293515607 0.000069458869 -1224.92294056667 -0.000005410603 -1224.92293755516 0.000003011515 -1224.92294119091 -0.000003635755 -1224.92294132063 -0.000000129719 -1224.92294132144 -0.000000000808 -1224.92294132157 -0.000000000129 -1224.92294132162 -0.000000000054 -1224.92294132166 -0.000000000040 -1224.92294132 19 1.218955654536e+03 -7.484441266755e+03 2.727780693843e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322546 IEndB= 322546 NGot= 939524096 MDV= 939318363 LenX= 939318363 LenY= 939218066 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= 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= 939523236 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= 650000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.14D-14 1.00D-09 XBig12= 4.01D+02 8.94D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 2.03D+02 3.95D+00. 162 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 4.26D-01 6.01D-02. 162 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 2.25D-04 1.08D-03. 93 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 3.14D-08 1.43D-05. 7 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 3.74D-12 1.37D-07. 2 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 1.57D-15 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 750 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.604 -2.727 221.834 -0.933 30.639 197.104 476.587 -8.363 357.654 -3.261 90.606 352.616 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8288.799S Fri Jul 7 05:34:42 2017 -18.81100 -18.80211 -18.76825 -18.73662 -18.73466 -14.04086 -14.02463 -10.03954 -10.00517 -10.00248 -9.97032 -9.96811 -9.95625 -9.94759 -9.93352 -9.91564 -9.91183 -9.91151 -9.91084 -9.91026 -9.90913 -9.90607 -9.90408 -9.90012 -9.89589 -9.88931 -1.01710 -0.98035 -0.95321 -0.94365 -0.93652 -0.86243 -0.84785 -0.77751 -0.73904 -0.72563 -0.70904 -0.70225 -0.68116 -0.67464 -0.64710 -0.63878 -0.62602 -0.59204 -0.55768 -0.55323 -0.54666 -0.54254 -0.53415 -0.52921 -0.50059 -0.48984 -0.47733 -0.45503 -0.44849 -0.44478 -0.44069 -0.43779 -0.42723 -0.41639 -0.41310 -0.41093 -0.40967 -0.40330 -0.39843 -0.39209 -0.38276 -0.37784 -0.37473 -0.36718 -0.35885 -0.35234 -0.34982 -0.34561 -0.34204 -0.33665 -0.33385 -0.33009 -0.32873 -0.32651 -0.32111 -0.31933 -0.31421 -0.31059 -0.30792 -0.30227 -0.30099 -0.29182 -0.29121 -0.28123 -0.27692 -0.23563 -0.23013 -0.22441 -0.21360 -0.20907 -0.20452 -0.19900 -0.05271 -0.04200 -0.03228 -0.02970 -0.02124 0.03864 0.04260 0.06124 0.06605 0.07636 0.08249 0.08427 0.09011 0.09119 0.09588 0.10019 0.10195 0.10826 0.11920 0.12115 0.12803 0.13122 0.13331 0.13863 0.14116 0.14215 0.14462 0.15441 0.15730 0.16094 0.16320 0.16498 0.16758 0.17002 0.17382 0.17599 0.17849 0.18067 0.18343 0.18941 0.19080 0.19648 0.19844 0.20173 0.20443 0.21065 0.21460 0.21700 0.22782 0.23914 0.24173 0.24289 0.25245 0.25712 0.25855 0.26575 0.26608 0.27036 0.27361 0.27806 0.28178 0.29078 0.29229 0.29693 0.30354 0.30717 0.30960 0.31548 0.32216 0.32879 0.33278 0.33526 0.33946 0.34558 0.35289 0.35760 0.36027 0.36555 0.36823 0.37177 0.37889 0.38590 0.38733 0.39520 0.39800 0.40029 0.40097 0.40814 0.41466 0.41968 0.42251 0.42288 0.43107 0.43496 0.44561 0.45285 0.46006 0.47177 0.47743 0.48004 0.48173 0.49654 0.50211 0.50339 0.51385 0.52482 0.53737 0.55876 0.56262 0.56671 0.58876 0.59659 0.60511 0.60971 0.61138 0.62163 0.63321 0.64044 0.65364 0.65809 0.66637 0.69702 0.70799 0.70994 0.72975 0.73005 0.75869 0.79000 0.79552 0.80335 0.82065 0.83067 0.83479 0.83863 0.85346 0.86337 0.86822 0.87846 0.88147 0.89533 0.90762 0.91175 0.91898 0.92773 0.93493 0.94157 0.96052 0.96746 0.97027 0.97538 0.98736 0.99978 1.00128 1.01146 1.01284 1.03846 1.04707 1.04893 1.06228 1.06738 1.07443 1.07811 1.08985 1.10447 1.12099 1.12747 1.13830 1.15118 1.16029 1.17223 1.17453 1.19792 1.20663 1.21214 1.23580 1.26242 1.27402 1.28548 1.29997 1.34867 1.35571 1.37511 1.47150 1.48745 1.49784 1.51006 1.53479 1.56323 1.69418 1.70658 1.73692 1.80832 22.27496 22.37934 22.43655 22.46422 22.49475 22.51093 22.52515 22.55050 22.58864 22.59393 22.60121 22.61003 22.62750 22.64174 22.65275 22.66075 22.66829 22.67205 22.76689 31.50961 31.53062 41.45109 41.52751 41.55076 41.57136 41.57772 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 O O N 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 -0.292131 -0.311212 -0.286807 -0.413019 -0.240898 -0.115368 -0.394171 -0.169930 0.156745 -0.376782 -0.350047 -0.380808 -0.347086 -0.346065 -0.470150 -0.682100 -0.672819 0.133127 0.168037 -0.386639 0.401135 -0.343453 -0.379871 -0.227648 -0.195722 -0.253686 0.268518 0.229197 0.241844 0.199415 0.254760 0.218718 0.227302 0.192659 0.234043 0.204942 0.219553 0.288642 0.260196 0.383741 0.223735 0.205469 0.219849 0.227921 0.208476 0.216607 0.242628 0.241610 0.377161 0.250582 0.255709 0.225570 0.229230 0.229292 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 O 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 -0.292131 -0.311212 -0.286807 -0.035859 -0.240898 -0.115368 -0.010431 0.098589 0.156745 0.094259 0.104128 0.065212 0.079617 0.078430 0.078688 -0.033047 -0.019814 0.133127 0.168037 0.097599 0.401135 -0.092872 -0.124162 -0.002078 0.033508 -0.024394 0.00000 -5.47225767e-01 -4.95076105e-01 3.78318962e-01 2.89603992e+02 -2.72704541e+00 2.21833546e+02 -9.32576710e-01 3.06390881e+01 1.97103753e+02 -6.0665 -4.5326 -1.9999 -0.0008 -0.0006 0.0001 12.5271 17.9162 22.1457 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2858 17.7857 21.9644 23.7488 29.0408 31.4817 40.0444 48.6545 56.1165 66.5407 77.0883 92.6033 94.9979 99.6376 107.3730 123.9921 145.3111 154.2174 172.1783 198.8161 217.6938 226.7673 230.1752 241.9502 246.1152 266.5734 287.4035 309.4097 321.5588 349.6592 366.2843 410.5869 413.3772 439.5117 458.9300 499.8786 506.5696 513.4110 560.6199 573.5062 584.7263 595.6146 610.3909 636.3735 650.1654 670.3686 691.8916 703.2581 742.4037 749.7298 758.3098 778.2022 799.1684 805.6925 814.0771 823.9466 861.3645 867.3666 878.2922 889.2991 892.2197 893.6258 929.1569 962.1399 963.7173 982.3387 984.3721 986.7337 1000.7923 1004.8839 1023.5266 1040.0905 1046.3455 1050.2897 1056.8362 1083.3458 1091.0208 1097.1589 1104.1416 1110.7934 1123.1530 1142.8998 1168.5409 1178.7547 1184.1627 1200.2434 1203.7857 1213.5865 1216.3553 1231.6174 1239.5036 1260.7404 1272.4834 1280.7050 1292.2238 1296.7327 1299.2824 1308.8237 1314.8979 1323.4998 1337.8834 1350.8761 1352.2984 1365.7450 1374.4963 1389.1921 1390.2670 1394.4651 1423.5389 1441.3439 1443.1374 1451.7041 1452.4478 1467.1368 1473.7191 1474.3055 1477.8954 1479.6774 1480.4389 1481.0788 1486.0000 1489.7558 1497.7448 1582.6845 1593.9331 1608.6612 1612.2402 1660.5650 2975.1094 2975.6287 2978.3577 2983.3983 2986.5538 2992.7053 2997.4972 3001.4200 3002.7860 3028.6441 3032.8738 3036.8402 3039.2490 3055.2866 3063.2010 3068.0264 3077.2414 3079.3291 3080.4097 3083.8278 3084.3085 3129.9443 3138.9981 3154.7155 3162.8382 3173.3050 3456.8044 3508.3368 5.6506 4.2623 4.1644 5.9325 7.1417 4.8517 3.8187 4.6947 4.8066 5.3775 3.7455 1.9560 2.3168 2.0211 6.6010 3.1648 3.1042 3.9632 2.9538 5.4269 1.1777 3.9999 1.3283 3.3319 2.5329 4.6253 3.9879 3.8421 4.4444 4.7302 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