Gaussian 09 GINC-KIMIK2159 CBGUSER 000121562 EM64L-G09RevD.01 28-Aug-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 340.2469999999998 0 1 AuxInfo=1/0/N:17,27,13,19,16,21,22,23,24,25,15,10,7,12,9,14,8,20,11,26,18,6,4,5,2,3,1/E:(7,8)(9,10)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,18.3,19.3,20.3,21.3,25.1,26.1/rA:55OO1O1NNCCCCCC3CCC3CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;;s6;s4s6;s4s7;s6;s6;s4;s10;s11;s12;s11;s13;s1s14;s16;s15;s18s19;s20;s20;s22;s23;s5s24s25;s1;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s15;s15;s16;s17;s17;s17;s19;s21;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14035.inp" -scrdir="/scratch/" chk=000121562.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000121562 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R55 R56 R57 1 1 2 3 4 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 19 19 20 20 21 22 22 23 23 24 24 25 25 27 27 27 18 27 5 5 8 9 12 26 7 8 10 11 9 28 29 30 31 32 33 13 34 35 14 16 15 36 37 17 38 39 18 40 20 41 42 19 43 44 45 46 21 21 47 22 23 48 24 49 25 50 26 51 26 52 53 54 55 1.3611 1.4267 1.2548 1.2549 1.4637 1.4636 1.4542 1.4198 1.5484 1.5439 1.5392 1.5399 1.5324 1.0978 1.0946 1.1 1.0935 1.0973 1.0951 1.5228 1.0971 1.0983 1.3934 1.3935 1.5291 1.0985 1.0979 1.5202 1.095 1.0946 1.3949 1.0839 1.508 1.0971 1.0984 1.3948 1.0829 1.0948 1.0947 1.0947 1.3948 1.3949 1.0861 1.3866 1.3865 1.0866 1.3948 1.0865 1.3948 1.0864 1.3949 1.087 1.395 1.087 1.0954 1.095 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A99 A100 A101 A102 A103 18 8 8 9 2 2 3 7 7 7 8 8 10 6 6 6 9 9 28 4 4 4 6 6 30 4 4 4 7 7 32 6 6 6 13 13 34 6 6 14 4 4 4 15 15 36 10 10 10 17 17 38 11 11 18 12 12 12 20 20 41 11 11 19 13 13 13 44 44 45 1 1 14 16 16 21 15 15 22 18 18 19 20 20 24 20 20 25 22 22 26 23 23 26 5 5 24 1 1 1 53 53 54 1 4 4 4 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 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 27 9 12 12 3 26 26 8 10 11 10 11 11 9 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 13 34 35 34 35 35 14 16 16 15 36 37 36 37 37 17 38 39 38 39 39 18 40 40 20 41 42 41 42 42 19 43 43 44 45 46 45 46 46 14 21 21 21 47 47 22 23 23 19 48 48 24 49 49 25 50 50 26 51 51 26 52 52 24 25 25 53 54 55 54 55 55 117.0761 105.9965 112.8802 112.8693 122.0184 118.9888 118.9928 100.0404 111.6712 110.813 109.2268 116.0434 108.8564 105.7652 110.5115 114.2185 108.5333 110.7223 107.007 102.3552 110.031 112.3202 110.3238 114.9799 106.8192 105.4156 112.8911 110.6776 108.8899 110.5126 108.4255 111.06 111.0936 110.0819 109.7633 109.0198 105.6653 119.9116 119.8874 120.201 110.9926 111.1081 109.0645 110.1247 108.874 106.5459 111.0482 110.9961 111.7073 108.0541 107.5033 107.3486 119.9011 117.5871 122.5117 111.5282 111.6161 110.2173 108.2326 109.3909 105.6589 119.8938 123.5401 116.566 111.049 111.0462 110.2803 108.3312 108.0096 108.0121 120.0084 119.9921 119.9995 120.0076 120.0511 119.9413 119.3975 119.4211 121.1814 119.997 120.3339 119.6692 119.4142 121.1111 119.4745 119.4135 121.1049 119.4815 119.9995 117.9785 122.022 119.9983 117.9694 122.0323 120.026 119.9807 119.9931 111.5832 107.1356 111.5847 106.9048 112.3463 106.9176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 27 27 18 18 18 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 2 2 3 3 8 8 8 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 8 8 8 11 11 11 7 7 8 8 10 10 6 6 6 28 28 28 29 29 29 6 6 6 34 34 34 35 35 35 6 6 16 16 6 6 14 14 4 4 4 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 40 40 12 12 41 41 42 42 11 11 43 43 1 1 14 14 16 16 47 47 15 15 23 23 15 15 22 22 20 20 49 49 20 20 50 50 22 22 51 51 23 23 52 52 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 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 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 18 18 27 27 27 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 26 26 26 26 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 14 21 53 54 55 6 30 31 6 30 31 7 32 33 7 32 33 15 36 37 15 36 37 24 25 24 25 9 28 29 9 28 29 9 28 29 4 30 31 4 30 31 4 30 31 13 34 35 13 34 35 13 34 35 14 16 14 16 14 16 4 32 33 4 32 33 4 32 33 17 38 39 17 38 39 17 38 39 18 40 18 40 19 43 19 43 20 41 42 20 41 42 20 41 42 44 45 46 44 45 46 44 45 46 1 21 1 21 22 23 22 23 22 23 21 47 21 47 19 48 19 48 18 48 18 48 24 49 24 49 25 50 25 50 26 51 26 51 26 52 26 52 5 25 5 25 5 24 5 24 0.0113 -179.9976 -63.2944 -179.9869 63.3043 44.1065 -73.1718 167.9726 168.1479 50.8696 -67.986 -26.5246 92.224 -146.0354 -150.5729 -31.8242 89.9163 177.9134 -59.1879 57.9665 -61.9125 60.9862 178.1405 -0.0022 -179.8984 179.9798 0.0836 26.5428 -90.7317 148.5577 142.0244 24.7499 -95.9607 -96.4347 146.2908 25.5802 -42.5737 74.495 -164.6439 -159.8916 -42.8228 78.0383 76.6451 -166.2861 -45.425 -175.769 61.7585 -54.9316 -66.0583 171.4692 54.7791 61.5652 -60.9074 -177.5975 -59.9796 119.9939 -173.1426 6.8309 63.2014 -116.825 -1.374 -122.7612 118.2461 117.2233 -4.1639 -123.1567 -125.6056 113.0073 -5.9855 -178.9795 60.7966 -58.9756 -55.7398 -175.9637 64.2641 59.559 -60.6648 179.563 179.9764 0.0011 0.0029 -179.9724 -179.9845 0.1361 -0.011 -179.8904 -179.0735 59.7218 -57.3636 57.462 -63.7427 179.1719 -59.0131 179.7822 62.6968 -60.03 60.5785 -179.7251 61.9243 -177.4672 -57.7708 177.4965 -61.895 57.8014 179.9936 0.0026 -0.0323 179.9766 -90.011 90.0041 33.1431 -146.8417 147.8018 -32.183 0.0136 -179.9696 179.9012 -0.082 -179.991 -0.0124 0.0 179.9786 -0.0081 -179.9869 179.9752 -0.0036 -179.989 0.1581 -0.0044 -179.8573 179.99 -0.1432 0.0055 179.8723 0.0049 -179.9422 179.8603 -0.0869 -0.0071 179.95 -179.876 0.081 -179.9028 -0.0066 0.0422 179.9383 179.9039 0.0077 -0.0513 -179.9476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 320 330 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 55 55 55 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= 23871 NPrTT= 120946 LenC2= 18440 LenP2D= 56158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.10D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 320 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00139 0.00326 0.00384 0.00440 0.00465 0.00498 0.00755 0.00826 0.01090 0.01349 0.01430 0.01603 0.01633 0.01944 0.02095 0.02123 0.02156 0.02157 0.02157 0.02157 0.02161 0.02162 0.02176 0.02181 0.02182 0.02205 0.02210 0.02217 0.02220 0.02253 0.02586 0.03412 0.03515 0.03648 0.04229 0.04349 0.04416 0.04782 0.04923 0.04969 0.05285 0.05528 0.05547 0.05555 0.05592 0.05616 0.05854 0.05977 0.06537 0.07098 0.08051 0.08327 0.08431 0.08528 0.08791 0.09014 0.09301 0.09567 0.09669 0.09956 0.10304 0.10695 0.12187 0.12503 0.12685 0.12836 0.13075 0.14571 0.15710 0.15948 0.15997 0.15999 0.16000 0.16000 0.16002 0.16005 0.16011 0.16014 0.16042 0.16070 0.16132 0.16671 0.18451 0.20959 0.21773 0.21994 0.22014 0.22041 0.22205 0.22359 0.22561 0.23426 0.23743 0.23814 0.24684 0.24990 0.25001 0.25002 0.25112 0.26231 0.26811 0.27917 0.28400 0.28849 0.29584 0.30060 0.30440 0.30604 0.31411 0.32492 0.32993 0.33758 0.33830 0.33864 0.33890 0.33933 0.33943 0.34038 0.34092 0.34150 0.34184 0.34198 0.34243 0.34253 0.34269 0.34273 0.34304 0.34375 0.34405 0.34518 0.34700 0.35158 0.35166 0.35221 0.35227 0.35254 0.35289 0.35466 0.35843 0.36395 0.37543 0.39794 0.42046 0.42424 0.42745 0.43026 0.43654 0.46071 0.46310 0.46470 0.46594 0.46952 0.47063 0.47700 0.49106 0.55608 0.79078 0.81476 RFO step: Lambda=-4.98850526D-09. 1 2 0.00071656 0.00000018 0.00000012 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 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 A99 A100 A101 A102 A103 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 2.65945 2.76433 2.44325 2.44291 2.80287 2.82197 2.76390 2.79822 2.96905 2.93791 2.94285 2.92522 2.93072 2.09236 2.08449 2.11384 2.08988 2.10332 2.09230 2.92114 2.09514 2.09781 2.68989 2.67476 2.94896 2.11973 2.09139 2.91734 2.09434 2.09173 2.67196 2.06827 2.86354 2.09129 2.08742 2.67647 2.06612 2.09145 2.09151 2.08876 2.67722 2.65704 2.07104 2.68795 2.68558 2.06755 2.65917 2.07137 2.66076 2.07117 2.66981 2.06584 2.66925 2.06577 2.09391 2.07880 2.09393 2.05400 1.91118 2.03885 2.04249 2.16182 2.06063 2.06074 1.74709 1.93844 1.91036 1.92676 1.97622 1.95493 1.83015 1.89954 1.95910 1.92404 1.96423 1.88600 1.83231 1.95947 1.93337 1.89407 1.97168 1.87423 1.83494 1.94010 1.92906 1.93678 1.94427 1.87960 2.00389 1.91971 1.88529 1.89913 1.90386 1.84529 2.07684 2.13844 2.06731 1.95288 1.96022 1.89630 1.89191 1.89649 1.86300 1.96035 1.91126 1.90871 1.90730 1.91449 1.85897 2.10628 2.08539 2.09151 1.95123 1.89187 1.88121 1.92477 1.93991 1.87218 2.10286 2.08868 2.09074 1.94126 1.93750 1.94409 1.87782 1.88072 1.87955 2.17105 2.00860 2.10353 2.11284 2.08789 2.08244 2.10446 2.11027 2.06769 2.07343 2.07767 2.13207 2.11664 2.08306 2.08341 2.11692 2.08182 2.08443 2.06972 2.13049 2.08298 2.06940 2.12978 2.08401 2.07813 2.07905 2.12601 1.94570 1.83553 1.94564 1.91262 1.91040 1.91250 0.00240 -3.14130 -1.06794 -3.13929 1.07271 0.45629 -1.59810 2.58992 2.82973 0.77535 -1.31983 -0.04463 2.05233 -2.14464 -2.41628 -0.31932 1.76690 2.73534 -1.41540 0.64144 -1.23227 0.90018 2.95702 0.00354 3.14117 -3.13927 -0.00163 0.63090 -1.42768 2.76866 2.66616 0.60758 -1.47927 -1.44947 2.77513 0.68828 -0.66007 1.43825 -2.76864 -2.70406 -0.60574 1.47057 1.37148 -2.81338 -0.73708 -3.06301 1.07148 -0.93458 -1.14135 2.99315 0.98708 1.07814 -1.07054 -3.07661 -1.34015 1.76374 3.01037 -0.16893 0.81773 -2.36157 -0.37889 -2.47804 1.71104 1.66297 -0.43618 -2.53029 -2.51332 1.67072 -0.42339 -3.10618 1.05454 -0.97638 -0.94651 -3.06898 1.18329 1.05868 -1.06378 -3.09470 3.11924 -0.02453 0.01380 -3.12996 -3.12025 -0.02462 -0.01617 3.07947 -3.12859 1.02940 -0.99168 0.98353 -1.14166 3.12045 -1.03481 3.12318 1.10210 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0.00017 0.00022 0.00019 0.00018 0.00023 0.00018 0.00017 0.00022 -0.00008 -0.00007 -0.00008 -0.00010 -0.00009 -0.00010 -0.00008 -0.00008 -0.00009 0.00014 0.00017 -0.00004 -0.00002 -0.00013 -0.00007 0.00006 0.00012 0.00018 0.00020 0.00019 0.00017 0.00019 0.00018 0.00022 0.00024 0.00023 -0.00007 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00006 -0.00007 -0.00007 -0.00005 0.00000 -0.00008 -0.00002 0.00044 0.00045 0.00042 0.00044 0.00045 0.00047 -0.00004 -0.00001 -0.00010 -0.00007 0.00007 0.00003 0.00002 -0.00002 -0.00001 0.00004 -0.00003 0.00001 -0.00001 -0.00005 -0.00003 -0.00006 0.00001 0.00002 0.00003 0.00004 0.00001 -0.00001 0.00005 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 2.65945 2.76431 2.44328 2.44293 2.80279 2.82187 2.76379 2.79819 2.96905 2.93788 2.94287 2.92521 2.93076 2.09234 2.08448 2.11387 2.08989 2.10334 2.09230 2.92113 2.09513 2.09780 2.68990 2.67474 2.94897 2.11975 2.09139 2.91734 2.09434 2.09173 2.67197 2.06827 2.86353 2.09129 2.08741 2.67646 2.06612 2.09145 2.09150 2.08875 2.67722 2.65704 2.07104 2.68796 2.68558 2.06755 2.65916 2.07137 2.66075 2.07117 2.66982 2.06584 2.66926 2.06576 2.09391 2.07879 2.09393 2.05404 1.91126 2.03897 2.04258 2.16180 2.06064 2.06074 1.74710 1.93845 1.91040 1.92677 1.97618 1.95491 1.83016 1.89955 1.95910 1.92403 1.96421 1.88602 1.83226 1.95952 1.93341 1.89409 1.97168 1.87417 1.83490 1.94013 1.92911 1.93677 1.94428 1.87956 2.00390 1.91969 1.88529 1.89912 1.90386 1.84531 2.07684 2.13846 2.06730 1.95291 1.96023 1.89633 1.89188 1.89648 1.86297 1.96034 1.91126 1.90871 1.90731 1.91449 1.85897 2.10629 2.08540 2.09149 1.95120 1.89187 1.88121 1.92477 1.93993 1.87220 2.10286 2.08870 2.09071 1.94125 1.93749 1.94411 1.87783 1.88072 1.87955 2.17106 2.00860 2.10352 2.11285 2.08788 2.08244 2.10444 2.11028 2.06770 2.07342 2.07768 2.13206 2.11663 2.08305 2.08342 2.11692 2.08181 2.08444 2.06972 2.13051 2.08295 2.06939 2.12980 2.08399 2.07812 2.07905 2.12601 1.94570 1.83554 1.94566 1.91262 1.91038 1.91250 0.00264 -3.14112 -1.06811 -3.13946 1.07254 0.45643 -1.59798 2.59005 2.83020 0.77579 -1.31936 -0.04482 2.05211 -2.14484 -2.41682 -0.31989 1.76634 2.73518 -1.41557 0.64127 -1.23206 0.90037 2.95721 0.00353 3.14116 -3.13926 -0.00162 0.63081 -1.42777 2.76855 2.66608 0.60750 -1.47936 -1.44954 2.77507 0.68821 -0.66008 1.43829 -2.76866 -2.70408 -0.60572 1.47052 1.37150 -2.81332 -0.73708 -3.06311 1.07141 -0.93467 -1.14142 2.99309 0.98701 1.07801 -1.07066 -3.07674 -1.34008 1.76400 3.01042 -0.16868 0.81782 -2.36128 -0.37871 -2.47787 1.71126 1.66316 -0.43600 -2.53006 -2.51314 1.67089 -0.42317 -3.10626 1.05447 -0.97646 -0.94661 -3.06907 1.18319 1.05860 -1.06386 -3.09479 3.11938 -0.02436 0.01376 -3.12998 -3.12038 -0.02468 -0.01611 3.07959 -3.12841 1.02960 -0.99149 0.98370 -1.14147 3.12062 -1.03459 3.12343 1.10233 -1.03172 1.05861 -3.13016 1.09299 -3.09986 -1.00545 3.12495 -1.06790 1.02651 3.13774 -0.00158 -0.00170 -3.14102 -1.38996 1.70881 0.71616 -2.46825 2.79023 -0.39418 0.00638 -3.14123 -3.08926 0.04631 3.13529 -0.00024 -0.00838 3.13928 0.00602 3.14135 -3.12957 0.00577 3.10130 -0.05373 0.00150 3.12966 -3.10157 0.04626 -0.00192 -3.13727 -0.00161 3.13606 -3.12976 0.00790 0.00242 -3.13591 3.13777 -0.00056 3.13967 0.00215 0.00190 -3.13563 -3.14007 -0.00255 -0.00165 3.13587 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.003405 0.000717 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.397727e-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 R55 R56 R57 1 1 2 3 4 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 19 19 20 20 21 22 22 23 23 24 24 25 25 27 27 27 18 27 5 5 8 9 12 26 7 8 10 11 9 28 29 30 31 32 33 13 34 35 14 16 15 36 37 17 38 39 18 40 20 41 42 19 43 44 45 46 21 21 47 22 23 48 24 49 25 50 26 51 26 52 53 54 55 1.4073 1.4628 1.2929 1.2927 1.4832 1.4933 1.4626 1.4808 1.5712 1.5547 1.5573 1.548 1.5509 1.1072 1.1031 1.1186 1.1059 1.113 1.1072 1.5458 1.1087 1.1101 1.4234 1.4154 1.5605 1.1217 1.1067 1.5438 1.1083 1.1069 1.4139 1.0945 1.5153 1.1067 1.1046 1.4163 1.0933 1.1067 1.1068 1.1053 1.4167 1.406 1.0959 1.4224 1.4211 1.0941 1.4072 1.0961 1.408 1.096 1.4128 1.0932 1.4125 1.0932 1.108 1.1001 1.1081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A99 A100 A101 A102 A103 18 8 8 9 2 2 3 7 7 7 8 8 10 6 6 6 9 9 28 4 4 4 6 6 30 4 4 4 7 7 32 6 6 6 13 13 34 6 6 14 4 4 4 15 15 36 10 10 10 17 17 38 11 11 18 12 12 12 20 20 41 11 11 19 13 13 13 44 44 45 1 1 14 16 16 21 15 15 22 18 18 19 20 20 24 20 20 25 22 22 26 23 23 26 5 5 24 1 1 1 53 53 54 1 4 4 4 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 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 27 9 12 12 3 26 26 8 10 11 10 11 11 9 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 13 34 35 34 35 35 14 16 16 15 36 37 36 37 37 17 38 39 38 39 39 18 40 40 20 41 42 41 42 42 19 43 43 44 45 46 45 46 46 14 21 21 21 47 47 22 23 23 19 48 48 24 49 49 25 50 50 26 51 51 26 52 52 24 25 25 53 54 55 54 55 55 117.6855 109.5027 116.8177 117.0263 123.8632 118.0653 118.0715 100.1009 111.0642 109.4558 110.3952 113.2292 112.0091 104.8597 108.8358 112.2483 110.2392 112.5422 108.06 104.9834 112.2692 110.7741 108.5224 112.9687 107.3854 105.1343 111.1597 110.527 110.9692 111.3985 107.6929 114.8145 109.9911 108.0192 108.8123 109.0833 105.7273 118.9943 122.5237 118.4479 111.8919 112.3122 108.6498 108.3984 108.6611 106.7418 112.3201 109.5071 109.3609 109.2803 109.692 106.5109 120.6811 119.4839 119.8348 111.7974 108.3962 107.7855 110.2811 111.1485 107.2683 120.4848 119.6725 119.7906 111.2258 111.0103 111.3883 107.5914 107.7571 107.6903 124.392 115.0846 120.5233 121.0571 119.6271 119.3149 120.5764 120.9094 118.47 118.7987 119.0418 122.1586 121.2744 119.3505 119.3707 121.2905 119.2795 119.429 118.586 122.0679 119.3457 118.5676 122.0273 119.4048 119.0679 119.1206 121.8112 111.4802 105.1683 111.4772 109.5851 109.4578 109.5784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 27 27 18 18 18 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 2 2 3 3 8 8 8 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 8 8 8 11 11 11 7 7 8 8 10 10 6 6 6 28 28 28 29 29 29 6 6 6 34 34 34 35 35 35 6 6 16 16 6 6 14 14 4 4 4 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 40 40 12 12 41 41 42 42 11 11 43 43 1 1 14 14 16 16 47 47 15 15 23 23 15 15 22 22 20 20 49 49 20 20 50 50 22 22 51 51 23 23 52 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 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 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 18 18 27 27 27 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 26 26 26 26 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 14 21 53 54 55 6 30 31 6 30 31 7 32 33 7 32 33 15 36 37 15 36 37 24 25 24 25 9 28 29 9 28 29 9 28 29 4 30 31 4 30 31 4 30 31 13 34 35 13 34 35 13 34 35 14 16 14 16 14 16 4 32 33 4 32 33 4 32 33 17 38 39 17 38 39 17 38 39 18 40 18 40 19 43 19 43 20 41 42 20 41 42 20 41 42 44 45 46 44 45 46 44 45 46 1 21 1 21 22 23 22 23 22 23 21 47 21 47 19 48 19 48 18 48 18 48 24 49 24 49 25 50 25 50 26 51 26 51 26 52 26 52 5 25 5 25 5 24 5 0.1376 -179.9833 -61.1887 -179.8682 61.4619 26.1435 -91.5641 148.3912 162.1316 44.424 -75.6207 -2.5569 117.5896 -122.8786 -138.4425 -18.296 101.2359 156.7233 -81.0964 36.7518 -70.6036 51.5767 169.425 0.2026 179.9758 -179.8669 -0.0936 36.1481 -81.8 158.6325 152.7596 34.8115 -84.756 -83.0487 159.0032 39.4357 -37.8195 82.4054 -158.6312 -154.931 -34.7061 84.2574 78.5801 -161.195 -42.2316 -175.4977 61.3916 -53.5475 -65.3947 171.4946 56.5555 61.7731 -61.3376 -176.2767 -76.7848 101.0549 172.4813 -9.679 46.8523 -135.308 -21.7089 -141.9814 98.0351 95.2812 -24.9913 -144.9747 -144.0025 95.725 -24.2584 -177.9711 60.4209 -55.9422 -54.2313 -175.8393 67.7976 60.6578 -60.9502 -177.3133 178.7191 -1.4054 0.7907 -179.3337 -178.7774 -1.4104 -0.9265 176.4406 -179.2552 58.9804 -56.8191 56.3522 -65.4122 178.7884 -59.2905 178.9451 63.1457 -59.1091 60.6585 -179.3406 62.6283 -177.6041 -57.6031 179.0504 -61.182 58.8189 179.7825 -0.0903 -0.0927 -179.9655 -79.6641 97.8817 41.0088 -141.4454 159.8426 -22.6116 0.3679 -179.9788 -176.996 2.6573 179.6346 -0.0159 -0.4813 179.8682 0.3452 179.9843 -179.3092 0.3299 177.6922 -3.0755 0.0875 179.3198 -177.7076 2.6491 -0.1112 -179.7545 -0.0928 179.6832 -179.325 0.451 0.1393 -179.674 179.782 -0.0313 179.8896 0.1227 0.1074 -179.6595 -179.9123 -0.1455 -0.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.2469999999998 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-0.09972 -0.07467 -0.07136 -0.03972 -0.05044 0.19293 -0.07977 -0.11088 0.00912 0.16779 0.10600 -0.03691 -0.14388 0.07108 0.00127 0.20869 0.15378 0.15206 0.10950 -0.05671 0.07741 -0.16478 0.06029 -0.03766 0.02317 -0.08909 0.10247 0.02253 0.18313 -0.13507 -0.11603 0.07986 0.17920 0.11409 -0.03730 -0.04206 -0.03789 -0.12193 0.08716 -0.05792 -0.12617 -0.08597 0.14660 -0.00681 0.09356 0.00458 -0.00506 0.09132 -0.12063 -0.09684 -0.12773 0.02044 0.30342 0.00946 0.01841 -0.01932 0.02731 0.07704 -0.00473 -0.03451 0.00030 -0.02232 -0.03061 0.01507 0.07449 0.02517 -0.03879 0.13441 0.07084 0.91006 -0.54042 0.10506 -0.21281 -0.21547 -0.10754 0.73648 -0.93415 -0.04999 0.00185 0.02282 -0.03774 0.36186 0.12952 0.30547 0.17191 0.38795 0.07610 -0.11945 0.23071 0.07138 -0.26306 0.10207 0.08343 -0.41920 -0.14306 -1.27293 -0.68780 1.09821 -0.32049 -0.27652 -0.98743 -0.31778 -0.53793 0.17785 0.29957 0.00799 -0.13064 0.28867 0.07092 -0.00232 0.11515 -0.07290 -0.06664 0.02347 0.33253 0.09394 -0.12568 -0.01887 -0.11095 -0.27177 -0.17182 -0.04923 -0.30053 0.17593 0.09468 -0.08653 -0.11749 -0.17409 0.00332 -0.12521 0.08741 -0.00052 0.40594 -0.00190 -0.00328 -0.00913 -0.18462 -0.01059 -0.00242 -0.01485 0.00821 0.00220 -0.02314 -0.00760 -0.01053 0.00496 0.00175 -0.00727 -0.00363 -0.00138 -0.01026 0.05360 -0.00364 0.00128 -0.03133 0.00040 0.00111 0.00010 0.05064 0.00040 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -6.0835 -1.5877 2.5146 6.7715 -228.7495 -162.2547 -151.2868 9.0463 -4.1400 -3.8155 -47.9859 18.5089 29.4769 9.0463 -4.1400 -3.8155 -675.5595 34.4915 3.6695 46.1146 -9.2409 132.7771 -2.9597 19.9811 -12.6286 0.8852 -26780.1086 -2367.3502 -1306.0883 220.7097 -78.1584 -119.5035 -72.1811 0.1669 -31.5491 -3969.4927 -3554.5552 -574.4349 34.5016 27.4339 -104.0662 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2469999999998 AuxInfo=1/0/N:17,27,13,19,16,21,22,23,24,25,15,10,7,12,9,14,8,20,11,26,18,6,4,5,2,3,1/E:(7,8)(9,10)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,18.3,19.3,20.3,21.3,25.1,26.1/rA:55OO1O1NNCCCCCC3CCC3CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;;s6;s4s6;s4s7;s6;s6;s4;s10;s11;s12;s11;s13;s1s14;s16;s15;s18s19;s20;s20;s22;s23;s5s24s25;s1;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s15;s15;s16;s17;s17;s17;s19;s21;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4344989 0.0557712 0.0531872 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= 297 299 300 301 303 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 23871 NPrTT= 120946 LenC2= 18208 LenP2D= 55281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 6.00D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 295 295 295 296 297 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1188.00804387398 -1188.14386179477 -0.135817920787 -1185.94225164008 2.201610154691 -1188.41024312572 -2.467991485646 -1186.91595869550 1.494284430225 -1188.55750503289 -1.641546337394 -1188.61149086288 -0.053985829988 -1188.61629364846 -0.004802785576 -1188.61739769979 -0.001104051330 -1188.61838764929 -0.000989949499 -1188.61848238130 -0.000094732011 -1188.61850135158 -0.000018970279 -1188.61850610386 -0.000004752279 -1188.61869027961 -0.000184175757 -1188.61869094023 -0.000000660614 -1188.61869095093 -0.000000010707 -1188.61869133021 -0.000000379279 -1188.61869171888 -0.000000388671 -1188.61869172895 -0.000000010069 -1188.61869172938 -0.000000000428 -1188.61869172953 -0.000000000154 -1188.61869172956 -0.000000000027 -1188.61869173 22 1.184642548437e+03 -7.471281596877e+03 2.746690163060e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1438351035. IVT= 343356 IEndB= 343356 NGot= 2818572288 MDV= 1397703982 LenX= 1397703982 LenY= 1397597265 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.39342716e+00 -6.24647753e-01 9.89334368e-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 55 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 -0.025083904 0.025612837 -0.004086249 0.023659184 -0.028979100 0.036757106 0.014287866 0.024621748 -0.043743995 0.008219139 0.002984037 -0.008247677 0.001664574 0.000157854 -0.000219693 -0.008705623 -0.008097068 0.005233103 -0.002667865 -0.002582114 0.009158463 -0.007765890 0.011540107 -0.001968636 -0.007862130 0.011550106 0.008779992 0.001287504 0.003295124 -0.003022796 0.028268408 -0.014621479 -0.002452743 -0.001666014 0.011623548 -0.005747635 -0.007986184 -0.008063094 -0.002008019 0.008819012 -0.010109085 0.002590595 0.008310996 0.006918111 0.002674952 0.004988546 0.005193158 -0.011785887 -0.002118355 -0.004803603 -0.004647526 0.010590018 -0.012527891 0.002845381 -0.003604786 0.004212189 -0.002002595 -0.035907942 0.006231816 0.007767994 -0.006839243 0.016723813 -0.010436795 0.013285467 -0.007898888 0.005224915 0.011403264 0.003201653 -0.011139156 0.001903298 -0.012463497 0.017827619 -0.002419051 0.011579507 -0.018333842 -0.023507173 0.002576073 0.004252134 -0.015866483 0.001437702 0.011704010 -0.003154789 -0.005994206 0.001223578 -0.005902005 0.002207411 -0.000227911 -0.000646489 -0.014393739 0.002773956 0.000261017 0.003057321 -0.005667665 0.010864420 -0.006364750 0.004837445 0.004015973 0.005590766 0.003053327 -0.006654952 0.001962688 0.002917831 0.004892868 -0.004783361 0.003052855 0.006688977 -0.012621848 0.006470641 0.001092785 0.000263078 -0.006342141 0.007574832 0.001417910 -0.003081725 -0.000143764 0.008650490 -0.000635191 -0.003676826 -0.001517510 0.004814825 -0.003827267 -0.003282241 0.005044300 -0.005070435 0.002041554 -0.004131786 0.007043059 -0.004889136 0.001940545 0.002120543 -0.007056419 0.002700634 -0.006547318 -0.000377330 0.003608314 -0.003042971 -0.003347368 -0.006422517 0.001163002 0.004052643 -0.004840211 -0.005205834 0.004127884 0.000534594 -0.003240204 -0.001352853 0.004431739 -0.004086771 0.003185078 -0.002417518 0.007927629 -0.001094763 -0.000810124 0.007754874 -0.000317144 -0.001888956 0.002596309 -0.009034570 0.000206974 -0.004153224 0.004808086 -0.001210986 0.006669930 -0.004251237 0.005092154 0.043743995 0.009896482 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1188.64907731352 -1188.64915759700 -0.000080283482 -1188.64938917607 -0.000231579073 -1188.64938744249 0.000001733587 -1188.64938991598 -0.000002473491 -1188.64938957907 0.000000336905 -1188.64939009504 -0.000000515966 -1188.64939021526 -0.000000120218 -1188.64939021607 -0.000000000817 -1188.64939021616 -0.000000000088 -1188.64939021617 -0.000000000005 -1188.64939022 11 1.182720605943e+03 -7.385166093133e+03 2.704899796880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1438351035. IVT= 343356 IEndB= 343356 NGot= 2818572288 MDV= 1397703982 LenX= 1397703982 LenY= 1397597265 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795596 -18.795548 -18.791283 -14.206443 -13.993051 -9.973310 -9.961993 -9.952504 -9.944622 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29.116514 22.046892 22.048567 15.954719 15.956423 15.958348 15.955525 15.954136 15.954329 15.958487 15.954170 15.954890 15.958069 15.958613 15.957185 15.954822 15.955835 15.955491 15.956208 15.952959 15.957114 15.954451 15.958253 15.953935 15.957593 2.494721 2.537540 2.818533 1.654373 1.564099 1.501259 1.615727 1.558068 1.460423 1.623753 1.605049 1.620729 1.613639 1.502618 1.731694 1.660847 1.605085 1.477896 1.593085 1.454431 1.470959 1.489184 1.436831 1.402893 1.430772 2.110930 1.194581 1.702856 1.586261 1.291726 1.398506 1.437799 1.503101 1.710969 1.337695 1.283158 1.168055 1.057963 1.253110 1.174675 1.134575 1.212916 1.099880 1.191620 1.341007 1.182130 1.212708 1.259445 1.317749 1.129640 1.264425 1.205008 1.258024 1.329814 1.363411 1.342063 1.331561 1.270457 1.453916 1.326381 1.397775 1.409949 1.712221 1.490752 2.243861 1.370078 2.380601 1.376725 2.585746 1.208539 1.655891 1.688486 2.444967 1.401890 1.828992 1.405666 1.602067 1.842369 2.174401 1.096445 1.280797 1.614257 1.282897 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PT22740.400S 2017-08-28T01:40:17.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13220 0.85947 0.93890 0.88122 1.13159 1.22684 1.11702 0.29896 0.38692 0.26157 1.13267 0.85890 0.98475 0.92082 1.21913 1.01211 1.09113 0.36226 0.31262 0.31220 1.13267 0.85889 0.98482 0.92102 1.29546 1.06020 0.96645 0.40430 0.33900 0.24328 1.15937 0.83078 0.83506 0.74357 0.93502 1.15693 0.94066 0.06203 0.30135 0.06094 1.15952 0.83050 0.89832 0.58112 1.02797 0.97503 0.96871 0.17641 0.22536 0.12204 1.17432 0.81374 0.72121 0.57426 0.87010 0.87208 0.85502 -0.04161 -0.06028 -0.05172 1.17424 0.81404 0.71983 0.67054 0.87689 0.92571 0.88148 0.13316 0.26146 0.14421 1.17429 0.81403 0.72920 0.67236 0.85596 0.86760 0.92965 0.10204 0.17835 0.24409 1.17427 0.81416 0.73196 0.61235 0.89825 0.94710 0.81514 0.11881 0.21273 0.07773 1.17427 0.81407 0.72460 0.65701 0.91127 0.87869 0.88453 0.20316 0.13786 0.12798 1.17437 0.81373 0.75482 0.40954 0.87691 0.85373 0.86616 -0.12545 -0.04903 -0.09517 1.17429 0.81413 0.73619 0.61401 0.80920 0.90808 0.93869 0.03699 0.14987 0.21633 1.17422 0.81421 0.72385 0.60735 0.91022 0.90024 0.87716 0.15782 0.11491 0.11196 1.17420 0.81391 0.74064 0.54426 0.90329 0.88589 0.89725 0.17570 0.21216 0.26337 1.17419 0.81409 0.72084 0.70984 0.86774 0.90822 0.92982 0.06501 0.17204 0.21605 1.17429 0.81396 0.74879 0.54550 0.90655 0.87281 0.87458 0.17782 0.10670 0.17692 1.17421 0.81431 0.72528 0.67761 0.90748 0.89262 0.92331 0.19690 0.16600 0.22953 1.17437 0.81389 0.77595 0.27060 0.78820 0.90527 0.87921 0.05671 0.04730 -0.02292 1.17438 0.81406 0.75419 0.51816 0.87892 0.87343 0.87189 0.03611 0.12855 0.18349 1.17439 0.81383 0.76253 0.37552 0.92285 0.79491 0.87781 -0.15736 0.03840 -0.14514 1.17429 0.81409 0.74689 0.54123 0.89894 0.88956 0.86589 0.12524 0.19605 0.12911 1.17433 0.81397 0.75072 0.55120 0.92105 0.82246 0.89930 0.06905 0.20753 0.19905 1.17433 0.81399 0.75130 0.54812 0.92581 0.82611 0.89134 0.10204 0.21827 0.14911 1.17435 0.81399 0.75543 0.54846 0.94120 0.80720 0.88067 0.12478 0.19178 0.13233 1.17435 0.81399 0.75510 0.55136 0.93025 0.80004 0.89863 0.09956 0.17795 0.17111 1.17427 0.81397 0.76818 0.31179 0.80259 0.89457 0.93288 -0.05641 0.08365 -0.08796 1.17427 0.81430 0.74863 0.67812 0.95609 0.90047 0.81133 0.21325 0.15952 0.10718 0.51981 0.24736 0.52033 0.23450 0.52094 0.27283 0.52293 0.23152 0.52231 0.28389 0.52276 0.24738 0.52068 0.26920 0.51886 0.27757 0.52054 0.28150 0.52076 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21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13233 0.85936 0.94511 0.90306 1.04324 1.17294 1.21251 0.25307 0.36160 0.38413 1.13276 0.85883 0.99074 0.93090 1.23068 1.00659 1.04904 0.38327 0.33476 0.29661 1.13276 0.85883 0.99079 0.93097 1.28129 1.06706 0.93786 0.41041 0.36719 0.23644 1.15930 0.83100 0.82228 0.72584 0.91405 1.16865 0.95439 0.05142 0.34742 0.11164 1.15967 0.83046 0.89517 0.64552 1.00401 0.95787 0.94500 0.18331 0.26199 0.09020 1.17437 0.81378 0.72017 0.57572 0.86557 0.86178 0.84721 -0.02608 -0.01931 -0.05487 1.17431 0.81406 0.72200 0.67201 0.87709 0.90942 0.86772 0.14435 0.21621 0.14133 1.17435 0.81410 0.72882 0.67849 0.83654 0.87791 0.91050 0.10194 0.19713 0.19907 1.17435 0.81423 0.73172 0.63578 0.88670 0.93696 0.80052 0.12532 0.19234 0.08864 1.17432 0.81411 0.72245 0.67238 0.90351 0.86840 0.87816 0.18021 0.14035 0.12617 1.17442 0.81380 0.75239 0.45021 0.88746 0.87736 0.80491 -0.18625 -0.10340 0.05201 1.17435 0.81420 0.73473 0.63054 0.79853 0.88136 0.94373 0.03534 0.12905 0.23145 1.17428 0.81425 0.72205 0.62503 0.90104 0.89023 0.86713 0.15342 0.11299 0.11785 1.17426 0.81396 0.73891 0.56398 0.90673 0.89378 0.85100 0.14624 0.18446 0.28476 1.17425 0.81410 0.72164 0.70938 0.85783 0.88637 0.93658 0.06352 0.14799 0.26302 1.17434 0.81400 0.74708 0.58192 0.93277 0.87915 0.81688 0.19418 0.05901 0.21269 1.17426 0.81435 0.72431 0.69006 0.89882 0.88280 0.91800 0.19665 0.16700 0.23136 1.17447 0.81393 0.77349 0.33062 0.76152 0.92900 0.83693 0.00640 -0.01979 0.09441 1.17441 0.81409 0.75339 0.52993 0.89889 0.89719 0.80909 -0.00008 0.12927 0.21805 1.17446 0.81392 0.76081 0.41328 0.90877 0.76595 0.88574 -0.14378 0.09531 -0.20801 1.17434 0.81409 0.74819 0.56504 0.91008 0.89642 0.82217 0.08701 0.16670 0.19404 1.17438 0.81402 0.75051 0.56876 0.90975 0.79374 0.91153 0.06619 0.21352 0.17686 1.17439 0.81403 0.75159 0.56729 0.91344 0.79974 0.90000 0.10295 0.23682 0.13469 1.17439 0.81403 0.75510 0.56293 0.92951 0.78427 0.89900 0.11633 0.20378 0.12172 1.17439 0.81403 0.75525 0.56071 0.92072 0.77534 0.91637 0.10347 0.18607 0.15001 1.17439 0.81401 0.76749 0.36962 0.77314 0.86522 0.93590 -0.06142 0.13931 -0.14425 1.17435 0.81432 0.74792 0.68562 0.90970 0.84870 0.87687 0.19342 0.14005 0.14665 0.51491 0.26819 0.51466 0.24263 0.51398 0.29146 0.51725 0.24130 0.51489 0.28991 0.51680 0.25521 0.51643 0.29140 0.51373 0.28860 0.51215 0.29079 0.51625 0.25610 0.51616 0.27151 0.51306 0.25983 0.51734 0.24634 0.51293 0.25880 0.51125 0.26154 0.51494 0.21614 0.51086 0.28050 0.51098 0.28271 0.51101 0.26832 0.51659 0.26067 0.51171 0.23728 0.51456 0.24021 0.51438 0.23822 0.50701 0.20904 0.50693 0.20879 0.51192 0.26979 0.51301 0.24098 0.51208 0.27015 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 55 O O O N N C C C C C C C C C C C C C C C C C C C C C 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 -0.267359 -0.214170 -0.213600 -0.085993 0.026802 0.241655 -0.538498 -0.518841 -0.386544 -0.480078 0.477090 -0.373279 -0.378274 -0.558080 -0.574686 -0.412009 -0.697609 0.299014 -0.224219 0.533552 -0.378083 -0.379266 -0.394939 -0.361061 -0.356347 0.366592 -0.537604 0.216907 0.242711 0.194564 0.241454 0.195202 0.227989 0.192166 0.197676 0.197066 0.227656 0.212336 0.227107 0.236326 0.228272 0.227205 0.268921 0.208641 0.206311 0.220671 0.222736 0.251011 0.245227 0.247397 0.283942 0.284285 0.218286 0.246002 0.217769 0.00000 -2.64172241e+00 -5.80832639e-01 8.56771162e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.7146 -1.4763 2.1777 7.2116 -227.0719 -161.7652 -155.3016 15.2277 -3.0201 -4.5534 -45.6923 19.6144 26.0779 15.2277 -3.0201 -4.5534 -779.9238 42.8274 1.1975 30.1183 -0.2141 121.4366 10.0396 15.4620 -18.9728 1.0874 -27884.4583 -2406.7254 -1170.6811 704.6563 119.4727 -43.8106 -79.0425 163.4124 -32.1058 -4196.1223 -3828.6063 -582.9624 -18.9487 86.0478 -10.2330 0 -1188.6493902 6.002E-9 5.497E-6 -33.9711245,14.5828278,19.3882968,11.321387,-2.2453931,-3.3853108 C01 [X(C22H28N2O3)] -2.6417224 -0.5808326 0.8567712 @ -0.000005663 -0.000006916 -0.000006022 0.000008001 -0.000005791 0.000007135 0.000006329 0.000001223 -0.000010925 0.000001518 -0.000012515 0.000009560 -0.000025867 0.000000194 0.000003096 0.000003468 0.000003423 -0.000000156 -0.000005942 -0.000006949 0.000000616 -0.000000870 0.000017206 0.000011790 0.000013409 0.000005929 -0.000018589 -0.000003800 -0.000003413 0.000001457 0.000014428 0.000004562 0.000000295 -0.000026258 0.000008147 -0.000001155 -0.000000780 0.000001532 0.000002305 -0.000004595 -0.000000440 -0.000006570 0.000003906 0.000003999 -0.000000101 -0.000003952 -0.000010609 0.000006117 -0.000000087 -0.000000371 0.000002215 0.000003708 -0.000002979 0.000007050 -0.000005229 0.000002654 -0.000000444 -0.000002832 -0.000003820 -0.000004814 0.000006080 0.000004921 -0.000003503 0.000003986 -0.000005816 0.000000897 0.000006755 -0.000000760 -0.000001852 -0.000009419 0.000000047 0.000001689 -0.000008325 0.000001710 -0.000004609 0.000015762 -0.000003214 -0.000001764 0.000001455 0.000008991 0.000001679 -0.000000397 0.000003885 0.000000417 0.000001722 0.000003246 0.000000108 0.000000505 -0.000006154 -0.000003369 -0.000001012 -0.000004784 -0.000003110 -0.000000579 0.000003470 0.000002473 0.000002297 0.000000790 0.000004044 0.000001932 0.000001145 -0.000001380 -0.000000477 0.000000752 0.000000726 0.000001616 -0.000004197 0.000002623 0.000004577 -0.000000241 -0.000000166 -0.000000698 -0.000000972 0.000002257 -0.000000475 -0.000000954 0.000001263 0.000000519 0.000003818 0.000000817 0.000002060 0.000001823 0.000000364 -0.000002939 -0.000003158 -0.000001733 0.000001118 0.000001128 -0.000004441 -0.000000425 0.000000787 0.000002513 -0.000000259 -0.000000062 0.000002361 -0.000001796 -0.000001187 0.000003380 0.000002162 -0.000002047 -0.000001569 0.000001017 -0.000000889 -0.000001966 -0.000000351 0.000002927 -0.000000287 -0.000000756 -0.000000745 0.000000580 0.000002663 0.000000233 -0.000002245 0.000002169 -0.000003456 0.000000051 -0.000000760 0.000001328 0.000000202 0.000001665 0.000001629 0.000000647 -0.000000283 0.000000941 0.000000040 340.2469999999998 AuxInfo=1/0/N:17,27,13,19,16,21,22,23,24,25,15,10,7,12,9,14,8,20,11,26,18,6,4,5,2,3,1/E:(7,8)(9,10)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,18.3,19.3,20.3,21.3,25.1,26.1/rA:55OO1O1NNCCCCCC3CCC3CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;;s6;s4s6;s4s7;s6;s6;s4;s10;s11;s12;s11;s13;s1s14;s16;s15;s18s19;s20;s20;s22;s23;s5s24s25;s1;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s15;s15;s16;s17;s17;s17;s19;s21;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000121562 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C22H28N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.2469999999998 0 1 AuxInfo=1/0/N:17,27,13,19,16,21,22,23,24,25,15,10,7,12,9,14,8,20,11,26,18,6,4,5,2,3,1/E:(7,8)(9,10)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,18.3,19.3,20.3,21.3,25.1,26.1/rA:55OO1O1NNCCCCCC3CCC3CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;;s6;s4s6;s4s7;s6;s6;s4;s10;s11;s12;s11;s13;s1s14;s16;s15;s18s19;s20;s20;s22;s23;s5s24s25;s1;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s15;s15;s16;s17;s17;s17;s19;s21;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6280.inp" -scrdir="/scratch/" chk=000121562-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000121562 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000081 0.000022 0.094575 0.021503 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.466869e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2308.8962777365 326 760 326 99 99 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F C22H28N2O3 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 0 340.2469999999998 AuxInfo=1/0/N:17,27,13,19,16,21,22,23,24,25,15,10,7,12,9,14,8,20,11,26,18,6,4,5,2,3,1/E:(7,8)(9,10)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,18.3,19.3,20.3,21.3,25.1,26.1/rA:55OO1O1NNCCCCCC3CCC3CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;;s6;s4s6;s4s7;s6;s6;s4;s10;s11;s12;s11;s13;s1s14;s16;s15;s18s19;s20;s20;s22;s23;s5s24s25;s1;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s15;s15;s16;s17;s17;s17;s19;s21;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4344989 0.0557712 0.0531872 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= 23871 NPrTT= 120946 LenC2= 18208 LenP2D= 55281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 6.00D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 295 295 296 296 296 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1188.06106404818 -1188.19333146327 -0.132267415095 -1186.00084341088 2.192488052387 -1188.41362880088 -2.412785389999 -1186.91538679620 1.498242004686 -1188.59375352478 -1.678366728581 -1188.64097689236 -0.047223367577 -1188.64796376381 -0.006986871452 -1188.64794975915 0.000014004655 -1188.64886147945 -0.000911720294 -1188.64905848775 -0.000197008300 -1188.64908299667 -0.000024508921 -1188.64908998545 -0.000006988780 -1188.64937844398 -0.000288458529 -1188.64937833214 0.000000111838 -1188.64937897287 -0.000000640736 -1188.64937902998 -0.000000057106 -1188.64937925992 -0.000000229938 -1188.64937927403 -0.000000014114 -1188.64937927498 -0.000000000945 -1188.64937927504 -0.000000000065 -1188.64937927513 -0.000000000085 -1188.64937928 22 1.182720669569e+03 -7.385166243816e+03 2.704899917235e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1438351579. IVT= 343900 IEndB= 343900 NGot= 2818572288 MDV= 1397703438 LenX= 1397703438 LenY= 1397596721 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= 53301 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 2818571408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1438023883. 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.25D-14 1.00D-09 XBig12= 1.58D+03 3.00D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.25D-14 1.00D-09 XBig12= 2.58D+02 4.22D+00. 165 vectors produced by pass 2 Test12= 2.25D-14 1.00D-09 XBig12= 1.39D+00 1.09D-01. 165 vectors produced by pass 3 Test12= 2.25D-14 1.00D-09 XBig12= 1.15D-03 4.67D-03. 96 vectors produced by pass 4 Test12= 2.25D-14 1.00D-09 XBig12= 1.60D-07 4.57D-05. 10 vectors produced by pass 5 Test12= 2.25D-14 1.00D-09 XBig12= 1.70D-11 9.26D-07. 3 vectors produced by pass 6 Test12= 2.25D-14 1.00D-09 XBig12= 7.72D-15 9.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 769 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 444.108 -16.836 215.056 21.665 29.042 217.411 716.395 -58.717 383.838 58.537 109.618 473.622 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6935.700S 2017-08-28T01:50:11.000+02:00 -18.79560 -18.79555 -18.79128 -14.20644 -13.99305 -9.97331 -9.96199 -9.95250 -9.94462 -9.93768 -9.93738 -9.93571 -9.93180 -9.93174 -9.92499 -9.92494 -9.92424 -9.91489 -9.91456 -9.90376 -9.90302 -9.90209 -9.89909 -9.89901 -9.89287 -9.89217 -9.88551 -1.10420 -0.96632 -0.94871 -0.85542 -0.81705 -0.77906 -0.75673 -0.74252 -0.70658 -0.70556 -0.69006 -0.67991 -0.67189 -0.66200 -0.63262 -0.62932 -0.60236 -0.57883 -0.57605 -0.55779 -0.53997 -0.53451 -0.52758 -0.51479 -0.49938 -0.49312 -0.47514 -0.46395 -0.45691 -0.45394 -0.44426 -0.43205 -0.42925 -0.42520 -0.42231 -0.41566 -0.41362 -0.41008 -0.40310 -0.39663 -0.39486 -0.38422 -0.37944 -0.37295 -0.36846 -0.35965 -0.35420 -0.34906 -0.34045 -0.33645 -0.33324 -0.33179 -0.33017 -0.32374 -0.32031 -0.31699 -0.30829 -0.30675 -0.29835 -0.28726 -0.28504 -0.27768 -0.27241 -0.26737 -0.26547 -0.25388 -0.25270 -0.24862 -0.23394 -0.21915 -0.19208 -0.16478 -0.13412 -0.06448 -0.04600 -0.03772 -0.02211 0.04254 0.05468 0.06007 0.06678 0.07068 0.07775 0.08167 0.08614 0.08834 0.09517 0.09660 0.10098 0.10641 0.11203 0.11354 0.11770 0.12317 0.12793 0.13579 0.13952 0.13974 0.14468 0.14603 0.14826 0.15237 0.15333 0.15667 0.15988 0.16368 0.16401 0.16623 0.16816 0.17252 0.17466 0.18278 0.18522 0.18897 0.19234 0.19461 0.20393 0.20669 0.20719 0.20966 0.21900 0.22750 0.22937 0.23445 0.23919 0.24173 0.24417 0.25222 0.25940 0.26401 0.27033 0.27089 0.27605 0.27933 0.28635 0.29342 0.29485 0.29632 0.30431 0.30566 0.30680 0.31311 0.31574 0.32204 0.32629 0.32861 0.33014 0.33916 0.34205 0.34358 0.35203 0.35232 0.35543 0.36722 0.37246 0.37714 0.37881 0.38256 0.38969 0.39397 0.39736 0.40075 0.40723 0.40985 0.41182 0.41710 0.42003 0.42661 0.43482 0.43920 0.44161 0.44765 0.44988 0.46409 0.46731 0.46907 0.48010 0.48196 0.48760 0.50413 0.51363 0.52841 0.53711 0.54068 0.54676 0.55014 0.56152 0.56608 0.56771 0.58353 0.58728 0.59846 0.61321 0.62807 0.62966 0.64496 0.65365 0.66111 0.67301 0.68252 0.68571 0.69107 0.69385 0.70959 0.71831 0.72851 0.73613 0.73870 0.77122 0.79048 0.80243 0.83018 0.83878 0.84190 0.85354 0.86071 0.87339 0.87890 0.88862 0.89896 0.90669 0.91361 0.93424 0.94141 0.95548 0.96468 0.97646 0.97913 0.99773 1.00780 1.01473 1.02308 1.02937 1.03418 1.04189 1.05347 1.06492 1.07127 1.07469 1.08030 1.08846 1.09957 1.10490 1.10737 1.11392 1.15142 1.15975 1.17202 1.17996 1.19217 1.19647 1.20407 1.20782 1.21957 1.22983 1.25521 1.26351 1.28386 1.32023 1.33365 1.34064 1.37303 1.38597 1.42284 1.45438 1.48908 1.52071 1.53409 1.54649 1.59615 1.74134 1.79008 22.28610 22.33457 22.50021 22.51192 22.52276 22.55034 22.55520 22.56009 22.57375 22.58911 22.60940 22.62465 22.64926 22.65813 22.66566 22.67506 22.69605 22.70102 22.72379 22.74749 22.75407 22.80198 31.34717 31.54609 41.45292 41.55629 41.56056 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 55 O O O N N C C C C C C C C C C C C C C C C C C C C C 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 -0.267370 -0.214177 -0.213605 -0.086011 0.026808 0.241624 -0.538403 -0.518780 -0.386670 -0.480050 0.477012 -0.373200 -0.378263 -0.558048 -0.574694 -0.411981 -0.697589 0.298989 -0.224226 0.533592 -0.378043 -0.379292 -0.394978 -0.361048 -0.356317 0.366573 -0.537596 0.216892 0.242700 0.194570 0.241432 0.195204 0.228023 0.192154 0.197669 0.197061 0.227638 0.212327 0.227099 0.236309 0.228272 0.227210 0.268953 0.208634 0.206304 0.220667 0.222739 0.250997 0.245230 0.247402 0.283935 0.284275 0.218281 0.246005 0.217759 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N N C C C C C C C C C C C C C C C C C C C C C C -0.267370 -0.214177 -0.213605 -0.086011 0.026808 0.241624 -0.078810 -0.082777 0.036558 -0.090227 0.477012 0.051499 0.061163 -0.321739 -0.119211 -0.143028 -0.061985 0.298989 -0.001487 0.533592 -0.127046 -0.134063 -0.147576 -0.077112 -0.072042 0.366573 0.144449 0.00000 2.65645655e+00 5.52070283e-01 8.29855147e-01 4.44107583e+02 -1.68356136e+01 2.15055962e+02 2.16653704e+01 2.90419740e+01 2.17410907e+02 -0.0011 -0.0008 -0.0002 2.6577 2.7488 8.8280 13.9108 15.5635 19.0425 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8216 15.3586 19.0021 25.0529 46.7023 50.3990 65.0505 69.6013 80.7981 93.5119 98.0961 117.6782 127.6102 139.9657 166.2147 184.2642 212.0679 212.3790 224.6809 243.2925 270.9598 275.3927 294.2797 306.0102 311.5149 333.6874 343.3935 355.8639 357.5916 389.7769 409.1384 438.3449 447.4809 470.3949 502.7817 507.5609 533.1328 545.7400 584.3173 602.4263 628.3496 649.0799 663.9856 673.9063 682.4103 706.3710 734.4361 744.1658 769.5968 790.1664 796.5209 808.2211 822.2882 830.7268 850.6917 855.2694 857.9294 867.4020 874.2624 892.6400 895.2371 917.9747 966.3221 973.5386 985.0308 985.1699 993.3929 995.1771 1002.4532 1005.2844 1014.6754 1020.0673 1040.1222 1050.6244 1063.9482 1076.4656 1093.2799 1101.9068 1112.7168 1114.0452 1118.2237 1126.8183 1144.4063 1156.2184 1161.7492 1173.5528 1179.3843 1180.7587 1187.9781 1209.1384 1217.2491 1220.7477 1222.8921 1229.9834 1240.0941 1275.6212 1279.6607 1285.5003 1287.6634 1291.7521 1302.2211 1305.7534 1318.8198 1329.5070 1345.6747 1355.1785 1362.2332 1376.3716 1384.0282 1387.0247 1402.4898 1418.4555 1418.6537 1444.0745 1464.9185 1465.9601 1467.5958 1470.6394 1472.2588 1475.1709 1476.6289 1480.7236 1483.6081 1486.1949 1486.4432 1492.2387 1501.4368 1593.6155 1598.9340 1603.6305 1607.5219 2829.6072 2864.8160 2925.9843 2954.2653 2962.4642 2970.1348 2978.9046 2989.8992 2997.4477 3000.4133 3006.2850 3012.1540 3021.1118 3034.9670 3040.1257 3065.9545 3067.2692 3072.6082 3073.0725 3121.6134 3131.3510 3135.4950 3139.0485 3149.2529 3162.5971 3172.3242 3180.6051 3183.0210 4.7155 5.5755 5.0453 5.0246 5.5578 3.7158 4.1483 5.6495 2.4045 1.8188 3.2260 5.0946 3.3949 3.9252 2.7431 3.2031 2.1721 4.3700 1.5063 2.6793 1.5726 2.7238 2.6464 2.6157 2.6363 2.9504 3.4229 3.1904 3.7459 5.3048 2.8982 3.8535 3.6462 3.1854 3.3789 6.5414 3.3739 3.7118 4.1230 5.0353 6.8869 5.0521 3.6016 4.6014 4.8524 1.9420 4.4826 1.1322 6.0030 1.2213 1.4962 2.0938 4.1410 3.7503 1.2492 1.8755 1.4801 1.6836 2.0613 1.6353 1.6962 2.1742 1.8241 1.4460 2.8301 1.6961 1.4138 1.9584 4.0769 3.0503 3.5570 1.9058 2.2012 1.9922 2.2182 1.8544 3.3343 1.7344 1.2609 1.7566 1.8184 1.7099 1.6299 1.3468 1.7578 1.3045 1.3598 1.2519 1.9894 1.8079 2.2015 4.2416 2.2628 1.8463 1.9111 1.3437 1.4217 1.2875 1.2434 1.2983 1.2676 1.3422 1.5842 1.3613 1.4606 1.5183 7.5019 1.4163 6.3117 1.2237 8.6952 3.0460 2.1242 1.4115 1.1240 1.1041 1.0620 1.1658 1.0840 1.0650 1.0467 2.3361 1.1251 1.1018 1.5359 1.1953 1.0904 7.6554 6.5800 5.9821 6.3255 1.0705 1.0715 1.0666 1.0333 1.0595 1.0364 1.0625 1.0801 1.0626 1.0781 1.0944 1.0902 1.0858 1.1014 1.1037 1.1023 1.1013 1.0991 1.1009 1.0989 1.0874 1.0903 1.0907 1.0887 1.0917 1.0977 1.0942 1.0953 0.0005 0.0008 0.0011 0.0019 0.0071 0.0056 0.0103 0.0161 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