Gaussian 09 GINC-KIMIK2110 CBGUSER 000116110 EM64L-G09RevD.01 29-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 294.2414999999998 0 1 AuxInfo=1/0/N:21,24,19,20,22,23,15,16,17,18,5,6,7,8,11,9,12,10,13,3,14,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.3,21.3/rA:53ONCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s2s3;s1s4;s2;s1;s11;s12;s13;s13;s14;s14;s15;s16;s19s20;s17;s18;s22s23;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16536.inp" -scrdir="/scratch/" chk=000116110.chk nprocshared=8 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 000116110 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 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 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 10 12 9 11 39 5 6 9 25 7 8 10 26 7 27 28 8 29 30 31 32 33 34 35 36 37 38 13 40 41 14 42 43 15 16 17 18 19 44 20 45 22 46 23 47 21 48 21 49 50 24 51 24 52 53 1.4154 1.4234 1.4546 1.4572 1.02 1.5339 1.5341 1.5274 1.0995 1.5339 1.5339 1.5274 1.0989 1.5276 1.0967 1.0976 1.5277 1.0977 1.0961 1.0965 1.0976 1.0976 1.0964 1.0975 1.0973 1.0966 1.0968 1.5057 1.0981 1.098 1.5005 1.0973 1.0972 1.388 1.3879 1.3904 1.3905 1.3949 1.0864 1.3949 1.0864 1.395 1.0865 1.3949 1.0865 1.3948 1.0861 1.3949 1.086 1.086 1.3948 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 9 11 5 5 5 6 6 9 7 7 7 8 8 10 3 3 3 7 7 27 3 3 3 8 8 29 4 4 4 5 5 31 4 4 4 6 6 33 2 2 2 3 3 35 1 1 1 4 4 37 2 2 2 13 13 40 1 1 1 14 14 42 11 11 15 12 12 17 13 13 19 13 13 20 14 14 22 14 14 23 15 15 21 16 16 21 19 19 20 17 17 24 18 18 24 22 22 23 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 11 39 39 6 9 25 9 25 25 8 10 26 10 26 26 7 27 28 27 28 28 8 29 30 29 30 30 5 31 32 31 32 32 6 33 34 33 34 34 3 35 36 35 36 36 4 37 38 37 38 38 13 40 41 40 41 41 14 42 43 42 43 43 15 16 16 17 18 18 19 44 44 20 45 45 22 46 46 23 47 47 21 48 48 21 49 49 20 50 50 24 51 51 24 52 52 23 53 53 111.7611 111.0202 109.3866 109.7217 110.7975 110.6667 107.6988 110.6851 108.2359 108.6506 110.7924 110.681 108.8015 110.6837 107.5441 108.23 111.6971 109.9551 109.9432 109.1453 109.1649 106.8063 111.6966 109.9735 110.8461 109.1112 108.2349 106.8335 111.6841 109.9026 109.9391 109.1722 109.1937 106.8222 111.6898 109.9355 110.5303 109.1765 108.5836 106.7869 110.8834 110.0928 109.7743 109.4956 109.1302 107.3912 108.4849 109.5051 109.8202 109.9139 110.5515 108.555 111.8754 110.5522 110.3034 109.049 108.7868 106.0886 109.0525 109.9839 109.9805 110.1641 110.154 107.494 119.4924 119.4974 121.0102 119.6719 119.6872 120.6408 119.4956 121.1057 119.3986 119.4896 121.1004 119.4099 119.6828 120.9296 119.3875 119.6734 120.934 119.3925 120.0013 120.003 119.9958 120.0003 120.0101 119.9896 120.0031 119.9945 120.0025 119.9944 120.0071 119.9985 120.0043 120.0043 119.9914 120.0043 119.9982 119.9975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 10 11 11 11 39 39 39 9 9 9 39 39 39 6 6 6 9 9 9 25 25 25 5 5 5 9 9 9 25 25 25 5 5 5 6 6 6 25 25 25 8 8 8 10 10 10 26 26 26 7 7 7 10 10 10 26 26 26 7 7 7 8 8 8 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 2 2 40 40 41 41 1 1 42 42 43 43 11 11 16 16 11 11 15 15 12 12 18 18 12 12 17 17 13 13 44 44 13 13 45 45 14 14 46 46 14 14 47 47 15 15 48 48 16 16 49 49 17 17 51 51 18 18 52 52 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 12 12 12 9 9 9 9 9 9 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 4 37 38 14 42 43 3 35 36 3 35 36 13 40 41 13 40 41 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 2 35 36 2 35 36 2 35 36 5 31 32 5 31 32 5 31 32 6 33 34 6 33 34 6 33 34 1 37 38 1 37 38 1 37 38 4 31 32 4 31 32 4 31 32 4 33 34 4 33 34 4 33 34 15 16 15 16 15 16 17 18 17 18 17 18 19 44 19 44 20 45 20 45 22 46 22 46 23 47 23 47 21 48 21 48 21 49 21 49 24 51 24 51 24 52 24 52 20 50 20 50 19 50 19 50 23 53 23 53 22 53 22 53 -179.9973 60.0412 -59.0705 179.9992 -59.0942 59.1071 -179.5643 -58.2378 59.7783 59.2067 -179.4668 -61.4507 179.4563 -58.7989 58.2198 -59.5117 62.2331 179.2517 -54.7785 -176.1098 66.5694 -177.9472 60.7215 -56.5993 63.4232 -57.908 -175.2289 54.7605 -66.5399 175.5489 177.9186 56.6183 -61.293 -63.1142 175.5855 57.6742 -175.7503 62.5724 -54.7121 61.0159 -60.6613 -177.9458 -57.7002 -179.3774 63.3381 -54.819 -176.1396 66.5539 -177.9924 60.687 -56.6195 63.2081 -58.1125 -175.419 54.8044 -66.548 175.8139 177.9762 56.6238 -61.0142 -63.9858 174.6617 57.0237 -177.2319 -57.5257 62.2941 59.5319 179.238 -60.9422 -58.0867 61.6195 -178.5607 55.3055 177.0486 -66.4982 177.1048 -61.1521 55.3011 -66.4922 55.2508 171.704 -55.2732 66.518 -177.4081 66.5258 -171.6831 -55.6092 -177.5715 -55.7803 60.2936 -89.9743 89.9974 147.4206 -32.6077 32.1349 -147.8934 -89.9763 89.9933 149.2273 -30.803 30.8096 -149.2207 179.9903 0.0918 0.0191 -179.8795 -179.9777 -0.0988 -0.0065 179.8724 179.9902 0.1297 0.0208 -179.8396 -179.9826 -0.1213 -0.0132 179.8481 -0.0185 -179.9721 179.8817 -0.0718 -0.0066 179.9632 -179.8876 0.0822 -0.0205 -179.9656 179.8421 -0.1029 0.0053 179.9596 -179.8581 0.0961 0.0056 -179.9715 179.9592 -0.0179 0.007 179.9842 -179.9628 0.0143 0.0128 -179.9744 179.9578 -0.0293 -0.0052 179.982 -179.9594 0.0277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 315 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 102969 LenC2= 15196 LenP2D= 45897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 9.93D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 315 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00265 0.00398 0.00465 0.00520 0.00564 0.00644 0.00754 0.00970 0.01383 0.01412 0.01619 0.01676 0.01862 0.01926 0.02148 0.02155 0.02156 0.02157 0.02157 0.02157 0.02164 0.02168 0.02176 0.02177 0.02186 0.02186 0.02188 0.02205 0.02229 0.02251 0.02292 0.03527 0.03721 0.03804 0.03952 0.04435 0.04594 0.04701 0.04828 0.04853 0.04877 0.05162 0.05458 0.05540 0.05593 0.05657 0.05843 0.06049 0.06515 0.06651 0.06976 0.07263 0.08091 0.08178 0.08185 0.08237 0.08575 0.09009 0.09291 0.10009 0.11253 0.11417 0.11837 0.12134 0.12968 0.13345 0.13425 0.13692 0.13888 0.15677 0.15804 0.15850 0.15965 0.15992 0.16000 0.16000 0.16000 0.16002 0.16003 0.16007 0.16227 0.17993 0.19722 0.21615 0.21989 0.21999 0.22001 0.22004 0.22038 0.22094 0.22479 0.22782 0.23449 0.23606 0.24625 0.24933 0.25511 0.27274 0.27966 0.28264 0.29046 0.29117 0.29679 0.29755 0.30225 0.32208 0.32265 0.33683 0.33792 0.33826 0.33870 0.33935 0.33947 0.33952 0.33953 0.33966 0.33977 0.34005 0.34020 0.34054 0.34068 0.34089 0.34116 0.34152 0.34778 0.35201 0.35221 0.35231 0.35259 0.35263 0.35268 0.35273 0.35276 0.35279 0.35413 0.36577 0.37091 0.39140 0.42284 0.42395 0.42677 0.42765 0.42949 0.44247 0.46271 0.46472 0.46514 0.46769 0.47023 0.47135 0.48368 0.49639 RFO step: Lambda=-1.61419090D-08. 1 2 3 0.00185333 0.00000147 0.00000000 0.00000084 0.00000004 0.00000004 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 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 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 2.77996 2.79175 2.79357 2.79260 1.94645 2.92800 2.92543 2.91941 2.10731 2.92972 2.92630 2.89909 2.09902 2.92407 2.09526 2.09918 2.91974 2.09993 2.08886 2.09542 2.09995 2.10150 2.08790 2.09754 2.11902 2.10714 2.10905 2.88257 2.11554 2.09853 2.85787 2.10332 2.10342 2.68073 2.67817 2.67833 2.67769 2.66927 2.06970 2.67226 2.07412 2.66957 2.07268 2.67023 2.07277 2.67447 2.07171 2.67182 2.07141 2.07117 2.67330 2.07087 2.67289 2.07085 2.07105 1.95005 2.00782 1.94887 1.94492 1.92325 1.93954 1.87526 1.95781 1.88093 1.88376 1.92888 1.92831 1.89127 1.95435 1.88509 1.87351 1.95129 1.92201 1.90057 1.91746 1.90623 1.86406 1.95044 1.89496 1.91058 1.90729 1.93745 1.86046 1.95015 1.92292 1.90417 1.91698 1.90343 1.86404 1.94523 1.89842 1.90809 1.90943 1.93477 1.86587 1.94848 1.88164 1.96448 1.90490 1.90273 1.85863 1.89006 1.91523 1.91865 1.93006 1.92603 1.88400 1.95712 1.97705 1.86551 1.90226 1.90949 1.84808 1.89608 1.90772 1.90556 1.93470 1.93515 1.88436 2.10508 2.10373 2.07413 2.10264 2.10478 2.07570 2.10369 2.06629 2.11317 2.10733 2.08577 2.09008 2.10568 2.08333 2.09415 2.10582 2.08350 2.09384 2.09942 2.09106 2.09270 2.09562 2.09246 2.09509 2.08613 2.09901 2.09804 2.09472 2.09403 2.09443 2.09453 2.09399 2.09466 2.08991 2.09663 2.09664 -3.12650 1.04839 -1.02108 3.12404 -1.04601 1.01167 -3.07315 -0.98107 1.06356 0.97104 3.06313 -1.17543 3.05114 -1.06996 0.95867 -0.99108 1.17100 -3.08355 -0.96052 -3.09734 1.14736 3.14139 1.00457 -1.03391 1.08424 -1.05258 -3.09106 0.97070 -1.13423 3.12437 3.14149 1.03656 -0.98803 -1.07054 3.10771 1.08312 -2.99581 1.20904 -0.81455 1.12565 -0.95268 -2.97627 -0.94383 -3.02216 1.23743 -0.95490 -3.09096 1.15115 -3.12774 1.01938 -1.02170 1.10745 -1.02861 -3.06969 0.96270 -1.14390 3.10767 3.12059 1.01398 -1.01763 -1.10342 3.07316 1.04155 -3.03978 -0.94072 1.14258 1.08521 -3.09892 -1.01562 -0.98086 1.11819 -3.08169 0.96603 3.10549 -1.14045 3.10545 -1.03828 0.99897 -1.13856 1.00090 3.03815 -0.98437 1.11577 -3.11400 1.11336 -3.06969 -1.01627 -3.12276 -1.02262 1.03079 -0.67347 2.49234 -2.87676 0.28905 1.39315 -1.72422 -1.52610 1.60223 2.66063 -0.49422 0.56796 -2.58689 -3.11107 0.03829 0.00670 -3.12712 3.10722 -0.03453 -0.01058 3.13086 3.12619 -0.00787 -0.00236 -3.13642 -3.12653 0.00738 0.00200 3.13592 0.00065 3.14047 3.13426 -0.00911 0.00709 -3.14075 -3.13434 0.00100 0.00259 -3.14100 3.13661 -0.00698 -0.00188 3.14119 -3.13575 0.00732 -0.00426 3.14120 3.13912 0.00138 0.00042 3.13815 -3.13492 0.00282 -0.00242 3.13838 3.14117 -0.00122 0.00207 -3.13873 -3.14101 0.00138 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00005 0.00002 -0.00010 0.00007 0.00003 -0.00001 0.00013 -0.00012 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00003 0.00000 -0.00005 0.00006 0.00001 0.00004 -0.00006 0.00000 0.00006 -0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00101 -0.00097 -0.00098 -0.00024 -0.00021 -0.00020 -0.00001 0.00001 -0.00006 0.00078 0.00080 0.00073 0.00127 0.00131 0.00132 0.00051 0.00055 0.00056 0.00008 0.00012 0.00014 0.00013 0.00016 0.00018 0.00007 0.00011 0.00013 -0.00011 -0.00012 -0.00014 -0.00011 -0.00012 -0.00014 -0.00011 -0.00013 -0.00014 0.00002 0.00000 -0.00006 0.00002 0.00000 -0.00006 0.00005 0.00004 -0.00002 0.00000 0.00003 0.00006 -0.00001 0.00001 0.00005 -0.00002 0.00001 0.00004 -0.00005 -0.00009 -0.00011 -0.00002 -0.00006 -0.00008 -0.00006 -0.00010 -0.00012 0.00009 0.00005 0.00009 0.00008 0.00004 0.00009 0.00013 0.00009 0.00013 -0.00001 -0.00003 -0.00006 -0.00003 -0.00006 -0.00008 -0.00008 -0.00010 -0.00013 0.00009 0.00014 0.00012 0.00012 0.00017 0.00015 0.00012 0.00016 0.00015 0.00054 0.00066 0.00060 0.00072 0.00061 0.00073 0.00302 0.00308 0.00293 0.00299 0.00298 0.00304 0.00008 -0.00006 -0.00003 -0.00018 -0.00012 -0.00015 0.00000 -0.00003 0.00005 0.00006 -0.00001 0.00000 -0.00008 -0.00007 -0.00002 -0.00001 0.00007 0.00003 0.00022 0.00019 0.00001 0.00006 0.00004 0.00009 0.00003 0.00002 0.00002 0.00001 0.00003 0.00002 0.00002 0.00000 -0.00007 -0.00007 -0.00003 -0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 2.77996 2.79170 2.79370 2.79270 1.94651 2.92795 2.92545 2.91940 2.10731 2.92968 2.92631 2.89910 2.09902 2.92406 2.09527 2.09917 2.91976 2.09991 2.08886 2.09543 2.09995 2.10149 2.08791 2.09752 2.11901 2.10713 2.10904 2.88257 2.11555 2.09853 2.85791 2.10330 2.10343 2.68067 2.67821 2.67833 2.67765 2.66935 2.06969 2.67220 2.07411 2.66956 2.07267 2.67026 2.07277 2.67440 2.07171 2.67188 2.07141 2.07116 2.67331 2.07086 2.67287 2.07084 2.07105 1.95006 2.00751 1.94869 1.94468 1.92327 1.93956 1.87526 1.95776 1.88091 1.88379 1.92887 1.92834 1.89129 1.95435 1.88506 1.87349 1.95132 1.92200 1.90061 1.91743 1.90624 1.86403 1.95048 1.89498 1.91055 1.90728 1.93742 1.86047 1.95019 1.92289 1.90418 1.91695 1.90345 1.86402 1.94524 1.89844 1.90808 1.90945 1.93472 1.86587 1.94851 1.88163 1.96435 1.90490 1.90282 1.85863 1.89004 1.91521 1.91864 1.93004 1.92607 1.88402 1.95716 1.97694 1.86560 1.90233 1.90939 1.84809 1.89610 1.90779 1.90553 1.93468 1.93512 1.88434 2.10510 2.10368 2.07415 2.10254 2.10485 2.07573 2.10368 2.06642 2.11305 2.10731 2.08576 2.09012 2.10566 2.08334 2.09416 2.10581 2.08354 2.09381 2.09942 2.09101 2.09276 2.09564 2.09250 2.09503 2.08612 2.09907 2.09798 2.09472 2.09405 2.09442 2.09452 2.09400 2.09466 2.08992 2.09662 2.09664 -3.12751 1.04742 -1.02206 3.12380 -1.04622 1.01147 -3.07316 -0.98106 1.06350 0.97183 3.06393 -1.17470 3.05242 -1.06865 0.96000 -0.99056 1.17155 -3.08299 -0.96044 -3.09723 1.14750 3.14152 1.00473 -1.03373 1.08432 -1.05247 -3.09093 0.97059 -1.13435 3.12423 3.14138 1.03643 -0.98816 -1.07065 3.10758 1.08298 -2.99580 1.20905 -0.81461 1.12567 -0.95267 -2.97633 -0.94378 -3.02212 1.23741 -0.95490 -3.09093 1.15121 -3.12775 1.01940 -1.02165 1.10743 -1.02861 -3.06965 0.96266 -1.14400 3.10757 3.12057 1.01392 -1.01771 -1.10347 3.07306 1.04144 -3.03968 -0.94067 1.14268 1.08529 -3.09888 -1.01553 -0.98074 1.11828 -3.08156 0.96602 3.10545 -1.14051 3.10542 -1.03833 0.99888 -1.13863 1.00080 3.03802 -0.98429 1.11590 -3.11388 1.11347 -3.06952 -1.01612 -3.12265 -1.02246 1.03094 -0.67293 2.49300 -2.87616 0.28978 1.39376 -1.72349 -1.52308 1.60531 2.66357 -0.49123 0.57094 -2.58385 -3.11099 0.03823 0.00667 -3.12730 3.10709 -0.03468 -0.01058 3.13082 3.12624 -0.00781 -0.00237 -3.13642 -3.12661 0.00732 0.00198 3.13591 0.00072 3.14050 3.13449 -0.00892 0.00710 -3.14069 -3.13431 0.00109 0.00262 -3.14098 3.13663 -0.00697 -0.00185 3.14121 -3.13573 0.00733 -0.00432 3.14113 3.13909 0.00135 0.00045 3.13818 -3.13494 0.00279 -0.00244 3.13837 3.14116 -0.00121 0.00206 -3.13875 -3.14100 0.00138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.009010 0.001853 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.100280e-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 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 10 12 9 11 39 5 6 9 25 7 8 10 26 7 27 28 8 29 30 31 32 33 34 35 36 37 38 13 40 41 14 42 43 15 16 17 18 19 44 20 45 22 46 23 47 21 48 21 49 50 24 51 24 52 53 1.4711 1.4773 1.4783 1.4778 1.03 1.5494 1.5481 1.5449 1.1151 1.5503 1.5485 1.5341 1.1108 1.5474 1.1088 1.1108 1.5451 1.1112 1.1054 1.1088 1.1112 1.1121 1.1049 1.11 1.1213 1.1151 1.1161 1.5254 1.1195 1.1105 1.5123 1.113 1.1131 1.4186 1.4172 1.4173 1.417 1.4125 1.0952 1.4141 1.0976 1.4127 1.0968 1.413 1.0969 1.4153 1.0963 1.4139 1.0961 1.096 1.4146 1.0959 1.4144 1.0958 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 9 9 11 5 5 5 6 6 9 7 7 7 8 8 10 3 3 3 7 7 27 3 3 3 8 8 29 4 4 4 5 5 31 4 4 4 6 6 33 2 2 2 3 3 35 1 1 1 4 4 37 2 2 2 13 13 40 1 1 1 14 14 42 11 11 15 12 12 17 13 13 19 13 13 20 14 14 22 14 14 23 15 15 21 16 16 21 19 19 20 17 17 24 18 18 24 22 22 23 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 11 39 39 6 9 25 9 25 25 8 10 26 10 26 26 7 27 28 27 28 28 8 29 30 29 30 30 5 31 32 31 32 32 6 33 34 33 34 34 3 35 36 35 36 36 4 37 38 37 38 38 13 40 41 40 41 41 14 42 43 42 43 43 15 16 16 17 18 18 19 44 44 20 45 45 22 46 46 23 47 47 21 48 48 21 49 49 20 50 50 24 51 51 24 52 52 23 53 53 111.7294 115.0397 111.6622 111.436 110.1939 111.1276 107.4443 112.1744 107.7691 107.9314 110.5167 110.4841 108.3616 111.9763 108.0075 107.344 111.8008 110.1231 108.8949 109.8624 109.219 106.803 111.7522 108.5735 109.468 109.2796 111.0076 106.5963 111.7355 110.1751 109.1008 109.8347 109.0582 106.8015 111.4534 108.7712 109.3255 109.4022 110.854 106.9064 111.6398 107.8098 112.5562 109.1429 109.0182 106.4915 108.2922 109.7343 109.9305 110.5842 110.3533 107.9454 112.1346 113.2764 106.8859 108.9915 109.406 105.8872 108.6376 109.304 109.1804 110.8502 110.8759 107.9656 120.6119 120.5349 118.8389 120.4723 120.5948 118.9286 120.5328 118.3897 121.076 120.7413 119.5058 119.753 120.6468 119.366 119.9858 120.6547 119.3757 119.9681 120.2877 119.8091 119.9031 120.0703 119.889 120.0397 119.5264 120.2644 120.2089 120.0187 119.9793 120.0019 120.0076 119.9769 120.0154 119.7432 120.1279 120.1289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 10 10 10 11 11 11 39 39 39 9 9 9 39 39 39 6 6 6 9 9 9 25 25 25 5 5 5 9 9 9 25 25 25 5 5 5 6 6 6 25 25 25 8 8 8 10 10 10 26 26 26 7 7 7 10 10 10 26 26 26 7 7 7 8 8 8 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 2 2 40 40 41 41 1 1 42 42 43 43 11 11 16 16 11 11 15 15 12 12 18 18 12 12 17 17 13 13 44 44 13 13 45 45 14 14 46 46 14 14 47 47 15 15 48 48 16 16 49 49 17 17 51 51 18 18 52 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 12 12 12 9 9 9 9 9 9 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 4 37 38 14 42 43 3 35 36 3 35 36 13 40 41 13 40 41 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 2 35 36 2 35 36 2 35 36 5 31 32 5 31 32 5 31 32 6 33 34 6 33 34 6 33 34 1 37 38 1 37 38 1 37 38 4 31 32 4 31 32 4 31 32 4 33 34 4 33 34 4 33 34 15 16 15 16 15 16 17 18 17 18 17 18 19 44 19 44 20 45 20 45 22 46 22 46 23 47 23 47 21 48 21 48 21 49 21 49 24 51 24 51 24 52 24 52 20 50 20 50 19 50 19 50 23 53 23 53 22 53 22 -179.1354 60.0685 -58.5035 178.9946 -59.9319 57.9644 -176.0786 -56.2109 60.9376 55.6367 175.5044 -67.3472 174.8177 -61.3042 54.928 -56.7847 67.0934 -176.6744 -55.0339 -177.4648 65.7388 179.9884 57.5575 -59.2389 62.1226 -60.3082 -177.1047 55.617 -64.9867 179.0131 179.994 59.3903 -56.6098 -61.3377 178.0586 62.0584 -171.6475 69.273 -46.6705 64.4951 -54.5844 -170.5279 -54.0774 -173.1569 70.8996 -54.7117 -177.0989 65.956 -179.2065 58.4062 -58.5388 63.452 -58.9352 -175.8803 55.1588 -65.5408 178.0566 178.7964 58.0968 -58.3059 -63.2211 176.0793 59.6766 -174.1663 -53.8992 65.4651 62.1779 -177.555 -58.1907 -56.1994 64.0677 -176.5679 55.3494 177.9313 -65.343 177.9291 -59.489 57.2367 -65.2345 57.3474 174.073 -56.4004 63.9287 -178.4192 63.7906 -175.8803 -58.2282 -178.9211 -58.5919 59.0602 -38.5871 142.8007 -164.8263 16.5615 79.8215 -98.7906 -87.4392 91.8009 152.443 -28.3168 32.5419 -148.218 -178.2513 2.1939 0.384 -179.1707 178.0304 -1.9786 -0.606 179.385 179.1175 -0.4511 -0.1351 -179.7038 -179.1369 0.4231 0.1148 179.6748 0.0374 179.9355 179.5801 -0.5218 0.4063 -179.9517 -179.5847 0.0573 0.1483 -179.9659 179.7143 -0.3999 -0.1077 179.9771 -179.6651 0.4196 -0.2438 179.9774 179.8581 0.0793 0.0239 179.8028 -179.6176 0.1613 -0.1386 179.8159 179.9756 -0.0698 0.1184 -179.8361 -179.9664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.2414999999998 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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 0.0925 -1.7869 -1.0145 2.0569 -139.5832 -133.2014 -137.2505 0.5069 5.3571 1.3244 -2.9048 3.4770 -0.5722 0.5069 5.3571 1.3244 32.2713 61.7703 2.2387 11.4425 29.3618 -14.3862 3.4700 10.9985 0.6363 -4.7470 -21239.6750 -3107.7365 -648.4329 -40.3855 866.7814 -7.0019 2.2741 21.9517 -0.2276 -3565.3527 -3404.9736 -639.9758 36.8636 -11.2881 10.2289 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2414999999998 AuxInfo=1/0/N:21,24,19,20,22,23,15,16,17,18,5,6,7,8,11,9,12,10,13,3,14,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.3,21.3/rA:53ONCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s2s3;s1s4;s2;s1;s11;s12;s13;s13;s14;s14;s15;s16;s19s20;s17;s18;s22s23;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3909469 0.0615874 0.0546683 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= 277 277 277 277 277 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 102969 LenC2= 15064 LenP2D= 45424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 1.05D-03 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 274 274 274 274 274 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -983.877674379702 -984.025441796834 -0.147767417131 -984.317885818126 -0.292444021292 -984.324038250085 -0.006152431959 -984.330217158389 -0.006178908303 -984.330585189484 -0.000368031095 -984.330604608251 -0.000019418767 -984.330610644892 -0.000006036641 -984.330341090478 0.000269554414 -984.330341882162 -0.000000791685 -984.330341800403 0.000000081760 -984.330341991270 -0.000000190867 -984.330341996688 -0.000000005419 -984.330341997302 -0.000000000614 -984.330341997354 -0.000000000052 -984.330341997332 0.000000000022 -984.330341997 16 9.806991525597e+02 -5.970219317401e+03 2.164544087815e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1006072616. IVT= 289240 IEndB= 289240 NGot= 2818572288 MDV= 1825864973 LenX= 1825864973 LenY= 1825775728 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= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.63948481e-02 -7.03013361e-01 -3.99121133e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 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 1 -0.006795925 0.021900736 0.017326441 0.003735817 0.010343887 0.006554429 0.000250564 0.001820929 0.009978060 0.002010568 0.002815745 -0.007657239 -0.000819932 -0.000574915 -0.003029788 0.002531858 0.002171723 -0.006442985 0.002452166 -0.000940854 0.002745948 0.000128489 0.002386551 0.004561272 0.009132894 -0.003430140 -0.005722524 -0.015895949 -0.012671883 0.004968823 -0.009964230 0.005037658 0.002480999 0.015469380 0.005533041 -0.003834884 0.014300241 -0.022298919 0.009903132 -0.009133400 -0.019714862 -0.008068466 0.001504608 0.012725295 0.007460951 -0.007609160 -0.001832150 -0.010884587 -0.002268252 0.008937682 -0.008143791 0.006290997 -0.002656485 0.010065402 0.001634773 0.010887894 0.006591813 -0.007481242 -0.000492238 -0.011231455 -0.007479728 0.009957893 -0.004622178 -0.001883393 0.010423612 -0.006679073 0.006398025 -0.000533331 0.010856814 0.006074615 0.010790574 0.003972684 -0.001236977 0.000222981 -0.009134165 0.002204331 -0.000651853 0.007059169 -0.004887834 -0.006438984 -0.001167621 -0.000180530 0.000903308 0.008104885 -0.001024279 -0.000533881 0.008135622 -0.006789302 0.002955141 0.000480184 0.004646929 -0.006718721 0.001617495 -0.000018627 0.000114285 -0.008348283 0.000405350 -0.000980928 -0.008897187 0.006024727 0.002978100 0.000291158 0.000170608 0.002142369 0.006371154 -0.004998379 -0.016235354 0.000827349 0.005544718 -0.012108399 0.001377977 -0.002829312 -0.002732656 -0.012499334 0.000253328 0.004456208 -0.010293218 -0.009131942 -0.012168732 -0.000558256 0.005393582 -0.000072539 0.004961294 0.005996662 -0.009638363 0.002437677 -0.000655734 -0.000897996 -0.011475290 0.004754573 -0.001849447 0.004502953 0.000101920 -0.007397893 -0.001652253 -0.004137717 -0.001966781 -0.005171566 -0.000727060 -0.006564643 0.002078552 0.000093865 0.006014863 0.003231800 -0.004361325 -0.000298892 -0.005450835 -0.003938754 0.005302018 -0.002059595 -0.000420676 0.005825563 -0.003465687 0.003842069 0.000116761 0.005553516 0.003322006 0.005637020 0.001992707 0.022298919 0.007003751 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -984.350796876986 -984.350831148450 -0.000034271465 -984.350737627634 0.000093520816 -984.350737971011 -0.000000343377 -984.350738121302 -0.000000150291 -984.350738337180 -0.000000215878 -984.350738352332 -0.000000015152 -984.350738352591 -0.000000000259 -984.350738352626 -0.000000000035 -984.350738352601 0.000000000026 -984.350738353 10 9.790536448169e+02 -5.913003668530e+03 2.136955255139e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1006072616. IVT= 289240 IEndB= 289240 NGot= 2818572288 MDV= 1825864973 LenX= 1825864973 LenY= 1825775728 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= 44551 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.753096 -13.975755 -9.941242 -9.932265 -9.920284 -9.911817 -9.911144 -9.907301 -9.905181 -9.904437 -9.904336 -9.903529 -9.903346 -9.900845 -9.899618 -9.899201 -9.898886 -9.893411 -9.892712 -9.891453 -9.888632 -9.887064 -9.874469 -9.873976 -0.920756 -0.820299 -0.774531 -0.767443 -0.749359 -0.704922 -0.690462 -0.675298 -0.671788 -0.665873 -0.657850 -0.628238 -0.604592 -0.581506 -0.555118 -0.543967 -0.539344 -0.536369 -0.521292 -0.519533 -0.506155 -0.488827 -0.457749 -0.455297 -0.429803 -0.426350 -0.421780 -0.413390 -0.409696 -0.404561 -0.399620 -0.395091 -0.386572 -0.380779 -0.372182 -0.370491 -0.367953 -0.364914 -0.363165 -0.355557 -0.347248 -0.340755 -0.328693 -0.321665 -0.320526 -0.317065 -0.308817 -0.303373 -0.297857 -0.295649 -0.290911 -0.289820 -0.289115 -0.280399 -0.266764 -0.259830 -0.251767 -0.244580 -0.224014 -0.221077 -0.219020 -0.213516 -0.196437 -0.164612 -0.041302 -0.034826 -0.031647 -0.030984 0.063471 0.073594 0.085897 0.090018 0.094478 0.097644 0.101800 0.104524 0.106443 0.109927 0.114216 0.118056 0.125044 0.132774 0.134104 0.136827 0.139400 0.142436 0.142539 0.147668 0.148989 0.153825 0.158499 0.162383 0.164627 0.168490 0.173648 0.175259 0.180696 0.183502 0.186317 0.188086 0.190072 0.197507 0.199308 0.209025 0.209154 0.217685 0.221940 0.226623 0.228863 0.233777 0.235413 0.239197 0.243434 0.248785 0.251191 0.262143 0.263280 0.272504 0.278932 0.279821 0.284031 0.287768 0.296849 0.297134 0.300172 0.305407 0.312262 0.319664 0.326469 0.331957 0.338006 0.340577 0.343884 0.345098 0.348354 0.355024 0.357869 0.361332 0.364800 0.368527 0.370815 0.372065 0.373484 0.375444 0.379829 0.384504 0.391521 0.404554 0.404755 0.408009 0.409980 0.411553 0.414368 0.417273 0.423926 0.429173 0.434240 0.435724 0.441998 0.447956 0.455643 0.466677 0.474979 0.483283 0.489493 0.494362 0.498097 0.500826 0.510361 0.519036 0.524602 0.535782 0.548276 0.549278 0.555752 0.602084 0.609895 0.612449 0.613455 0.622054 0.634360 0.636007 0.656243 0.662625 0.678096 0.687111 0.715535 0.722643 0.730317 0.749109 0.753489 0.777488 0.794382 0.812301 0.823943 0.832783 0.854344 0.858085 0.884700 0.888990 0.899444 0.912505 0.915877 0.921052 0.930248 0.932948 0.951946 0.968600 0.975218 0.985635 0.987502 1.006187 1.012062 1.021708 1.026411 1.033234 1.035581 1.048353 1.051357 1.068191 1.075541 1.082227 1.091467 1.101567 1.127223 1.147307 1.156688 1.164840 1.177405 1.183938 1.185260 1.200484 1.208338 1.224269 1.231695 1.240359 1.260438 1.274982 1.305260 1.318300 1.331314 1.336011 1.354029 1.447443 1.479786 1.485809 1.493726 1.510017 1.601536 1.789908 22.322524 22.330952 22.475989 22.525450 22.538519 22.556023 22.561223 22.562234 22.596864 22.616492 22.620134 22.635987 22.652766 22.666283 22.672620 22.674445 22.688776 22.699081 22.703114 22.719595 22.780642 22.784435 31.523955 41.551971 29.117902 22.048709 15.958148 15.958509 15.957958 15.958342 15.954944 15.955463 15.956252 15.955446 15.956382 15.955107 15.955174 15.956017 15.956115 15.956120 15.955154 15.954650 15.958379 15.957926 15.957752 15.957605 15.957646 15.957333 2.459829 1.721028 1.496563 1.492631 1.343640 1.483427 1.572728 1.603049 1.605958 1.606843 1.399676 1.583570 1.610114 1.580473 1.496399 1.431859 1.373902 1.457287 1.461361 1.411996 1.391118 1.059984 1.029314 1.016281 1.177847 1.368474 1.186239 1.217315 1.293578 1.222728 1.209054 1.254847 1.157783 1.280040 1.186662 1.121596 1.285060 1.172841 1.232987 1.249247 1.180245 1.188755 1.287363 1.171011 1.139523 1.181657 1.062848 1.353274 1.436404 1.360669 1.388101 1.288389 1.297926 1.216030 1.340879 1.703997 1.487970 1.449774 1.141562 1.224748 1.127916 1.187424 2.149318 1.642677 1.492436 1.380926 1.370950 1.398429 1.617082 1.226760 1.284055 1.182454 1.293392 1.177001 1.334931 1.277070 1.340964 1.420684 1.205680 1.162038 1.184916 1.118413 1.228791 1.127140 1.116426 1.123521 1.116914 1.203429 1.257646 1.351285 1.533624 1.188847 1.287636 1.274171 1.321770 1.434706 1.389602 1.326310 1.372832 1.294361 1.313949 1.253262 1.180168 1.368786 1.283493 1.584048 0.956000 1.154964 1.442014 1.578922 1.455115 1.290384 1.306377 1.301339 1.436568 1.277619 1.253396 1.210348 1.453966 1.488902 1.301816 1.215008 1.539017 1.562405 1.403217 1.425587 1.610841 1.512334 1.722959 1.421749 1.476221 1.529267 1.810094 1.474186 1.774354 1.607836 1.354169 1.826877 1.839223 1.937892 1.752027 1.475499 1.642044 1.646223 1.625861 1.574989 1.752462 1.970196 1.729377 1.671931 1.799137 1.654943 1.887513 1.801106 1.661563 1.792734 2.119406 1.998438 2.097710 2.120861 2.124016 2.076658 2.131588 2.299586 1.947067 1.928548 1.905226 2.132561 1.996443 2.395455 2.387099 2.098392 2.167578 2.176097 2.099087 2.138043 1.997032 2.059865 2.289218 2.287705 3.160040 3.079023 2.005413 1.958445 2.105156 1.925819 2.470056 2.377368 1.982735 2.282192 2.317296 2.397082 2.387557 2.613496 2.126772 2.866993 2.698616 2.539889 2.878024 2.839186 2.989745 2.920580 2.945540 2.897826 2.944432 2.919378 2.996106 3.006814 2.953445 2.902379 2.811866 2.980882 3.008872 2.911424 2.914147 2.896628 3.011264 2.876459 2.906051 2.777109 2.902194 2.739167 2.700740 2.655814 2.637598 2.705854 2.691420 2.558869 2.650029 2.575481 2.701236 2.645940 2.756371 2.726891 2.789119 2.784783 2.717867 2.738902 2.731095 2.996499 2.888196 2.703292 2.745136 2.998021 2.899608 2.915822 3.072077 3.018225 3.455047 5.102097 57.407623 57.408198 57.415636 57.408953 57.410671 57.406526 57.407638 57.408240 57.400325 57.402490 57.413066 57.402611 57.394114 57.388665 57.395222 57.387533 57.395963 57.371419 57.384349 57.387432 57.381377 57.380992 80.073127 105.845776 9.790536448169D+02 PT6846.200S 2017-08-29T00:58:32.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13230 0.85941 0.94052 0.90055 1.03017 1.14878 1.27234 0.19270 0.34041 0.42558 1.15937 0.83089 0.84018 0.76060 0.97763 1.12682 0.94879 0.13763 0.36630 0.09791 1.17429 0.81407 0.72513 0.53462 0.86839 0.87319 0.89468 -0.01271 0.01406 0.10814 1.17428 0.81408 0.72584 0.53330 0.86288 0.87200 0.90597 -0.02646 0.00853 0.12972 1.17425 0.81416 0.72228 0.62654 0.87704 0.89401 0.90734 0.09588 0.16315 0.20139 1.17424 0.81417 0.72222 0.62167 0.87822 0.89712 0.90563 0.06906 0.16961 0.20599 1.17425 0.81417 0.72155 0.62797 0.87835 0.89278 0.90832 0.10707 0.16201 0.20052 1.17424 0.81418 0.72166 0.62720 0.88212 0.89894 0.90098 0.08494 0.17724 0.19276 1.17428 0.81413 0.73094 0.64429 0.88311 0.85106 0.92280 0.09992 0.13374 0.21981 1.17434 0.81407 0.74541 0.61683 0.88635 0.80107 0.93333 0.09500 0.08802 0.18497 1.17424 0.81413 0.72918 0.68935 0.83547 0.91860 0.92288 0.07508 0.15932 0.21403 1.17430 0.81407 0.74278 0.66219 0.77269 0.94079 0.92649 0.05727 0.13729 0.17457 1.17435 0.81387 0.75910 0.35765 0.83661 0.90696 0.86776 0.01718 -0.16453 -0.06520 1.17433 0.81390 0.75944 0.35904 0.82920 0.90415 0.88249 0.06900 -0.18074 -0.11345 1.17435 0.81400 0.75461 0.52960 0.84104 0.91184 0.88267 0.21253 0.06015 0.23634 1.17435 0.81401 0.75241 0.52700 0.83943 0.92658 0.87378 0.14889 0.19984 0.16567 1.17436 0.81400 0.75477 0.53100 0.82452 0.91556 0.89380 0.22312 0.05308 0.22862 1.17436 0.81401 0.75483 0.52948 0.82103 0.93165 0.88123 0.16797 0.19067 0.14671 1.17438 0.81411 0.75639 0.50205 0.82974 0.92745 0.86743 0.11688 0.14735 0.10033 1.17438 0.81411 0.75591 0.50206 0.83854 0.90923 0.87715 0.19599 -0.01771 0.18737 1.17438 0.81414 0.75560 0.51260 0.83944 0.92122 0.86553 0.17567 0.10217 0.08279 1.17438 0.81411 0.75629 0.50168 0.81628 0.92914 0.88037 0.14106 0.13281 0.08921 1.17438 0.81411 0.75628 0.50158 0.82404 0.91157 0.89015 0.20737 -0.02483 0.18081 1.17438 0.81414 0.75654 0.51133 0.82214 0.92681 0.87540 0.18315 0.11254 0.06413 0.52191 0.28288 0.51934 0.25733 0.52010 0.28132 0.51837 0.27878 0.51866 0.28804 0.51664 0.24549 0.52018 0.27971 0.51866 0.28170 0.51936 0.29573 0.51651 0.24011 0.52043 0.26625 0.52399 0.28287 0.52404 0.28610 0.52264 0.29501 0.51246 0.24675 0.52221 0.29034 0.51985 0.26444 0.52217 0.29303 0.52221 0.29299 0.52017 0.23510 0.52137 0.24094 0.52040 0.23896 0.52049 0.23926 0.52106 0.24887 0.52134 0.24969 0.52078 0.24718 0.52096 0.24857 0.52096 0.24887 0.52066 0.24655 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O 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 H -0.242752 -0.246111 0.006169 -0.000115 -0.476025 -0.457937 -0.486987 -0.474261 -0.474092 -0.339372 -0.532280 -0.402444 0.496241 0.502628 -0.417147 -0.421971 -0.412832 -0.411943 -0.236108 -0.237027 -0.243523 -0.235319 -0.235459 -0.240565 0.195217 0.223326 0.198582 0.202844 0.193295 0.237874 0.200109 0.199643 0.184917 0.243384 0.213320 0.193135 0.189859 0.182352 0.240792 0.187455 0.215714 0.184799 0.184798 0.244727 0.237690 0.240639 0.240251 0.230069 0.228971 0.232041 0.230470 0.230166 0.232793 0.00000 -9.91182 -9.91114 -9.90730 -9.90518 -9.90444 -9.90434 -9.90353 -9.90335 -9.90084 -9.89962 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1.20048 1.20834 1.22427 1.23170 1.24036 1.26044 1.27498 1.30526 1.31830 1.33131 1.33601 1.35403 1.44744 1.47979 1.48581 1.49373 1.51002 1.60154 1.78991 22.32252 22.33095 22.47599 22.52545 22.53852 22.55602 22.56122 22.56223 22.59686 22.61649 22.62013 22.63599 22.65277 22.66628 22.67262 22.67444 22.68878 22.69908 22.70311 22.71959 22.78064 22.78444 31.52396 41.55197 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 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5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13244 0.85930 0.94745 0.92406 1.00818 1.14432 1.24338 0.22067 0.36332 0.43114 1.15935 0.83100 0.83247 0.76256 0.96516 1.13063 0.95042 0.16349 0.38633 0.12132 1.17434 0.81409 0.72374 0.55202 0.85812 0.86504 0.88847 -0.01093 0.01166 0.11661 1.17432 0.81410 0.72493 0.54604 0.85609 0.86390 0.90173 -0.02673 0.01225 0.13881 1.17430 0.81418 0.72093 0.64356 0.86765 0.88592 0.90049 0.09700 0.15911 0.19347 1.17429 0.81419 0.72159 0.63581 0.87232 0.89054 0.89576 0.07846 0.16885 0.18364 1.17430 0.81419 0.72026 0.64436 0.87000 0.88484 0.89913 0.11013 0.15939 0.18903 1.17429 0.81420 0.72122 0.64153 0.87273 0.89257 0.89431 0.08586 0.17504 0.17768 1.17435 0.81417 0.72859 0.66319 0.86079 0.85203 0.91121 0.08837 0.14495 0.20167 1.17444 0.81408 0.74280 0.64423 0.86903 0.79677 0.91122 0.08966 0.10030 0.17340 1.17430 0.81420 0.72892 0.67445 0.82932 0.90397 0.91131 0.09431 0.15187 0.19196 1.17439 0.81411 0.74052 0.68764 0.75637 0.92999 0.91124 0.06488 0.14202 0.17136 1.17442 0.81398 0.75655 0.40984 0.91273 0.89546 0.76705 -0.17923 -0.16521 0.19038 1.17439 0.81396 0.75790 0.39184 0.82351 0.89857 0.86299 0.06588 -0.18843 -0.08056 1.17439 0.81402 0.75205 0.55944 0.94879 0.89789 0.76391 0.22552 0.02359 0.22438 1.17440 0.81406 0.75140 0.55116 0.91369 0.92270 0.77417 0.10004 0.19597 0.24301 1.17441 0.81404 0.75465 0.55020 0.81998 0.90857 0.87684 0.22278 0.03838 0.22948 1.17441 0.81404 0.75472 0.54881 0.81524 0.92979 0.86029 0.16957 0.18702 0.14207 1.17442 0.81414 0.75522 0.51998 0.91393 0.92380 0.76447 -0.00813 0.13192 0.23466 1.17442 0.81415 0.75547 0.51754 0.93283 0.90285 0.76636 0.15558 -0.02781 0.23193 1.17442 0.81418 0.75526 0.52854 0.91374 0.91743 0.77063 0.02302 0.10458 0.24216 1.17442 0.81415 0.75589 0.51619 0.81309 0.92781 0.86264 0.14214 0.13126 0.09003 1.17442 0.81415 0.75586 0.51648 0.82234 0.90597 0.87511 0.20838 -0.03042 0.18540 1.17443 0.81417 0.75643 0.52891 0.81694 0.92300 0.85951 0.17804 0.09582 0.08736 0.51512 0.30370 0.51389 0.27036 0.51484 0.29101 0.51278 0.29247 0.51278 0.30426 0.51277 0.26071 0.51485 0.29015 0.51297 0.29614 0.51299 0.31314 0.51243 0.24807 0.51515 0.27854 0.51359 0.30121 0.51533 0.29986 0.51398 0.30937 0.50508 0.24922 0.51345 0.29482 0.51229 0.26516 0.51453 0.30005 0.51438 0.30082 0.51219 0.21846 0.51652 0.25262 0.51583 0.25166 0.51595 0.25247 0.51636 0.26015 0.51646 0.26041 0.51618 0.25799 0.51617 0.25866 0.51618 0.25868 0.51601 0.25619 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O 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 H -0.274260 -0.302744 0.006848 -0.005435 -0.456615 -0.435447 -0.465630 -0.449422 -0.439333 -0.315926 -0.474597 -0.392515 0.424040 0.479949 -0.383996 -0.440606 -0.389343 -0.395965 -0.224411 -0.223315 -0.243976 -0.227619 -0.227691 -0.234610 0.181178 0.215746 0.194157 0.194750 0.182960 0.226517 0.195000 0.190887 0.173871 0.239502 0.206310 0.185194 0.184807 0.176650 0.245702 0.191734 0.222552 0.185426 0.184805 0.269345 0.230863 0.232510 0.231582 0.223492 0.223132 0.225834 0.225175 0.225141 0.227799 0.00000 1.65529832e-01 -7.28261423e-01 -4.30927488e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4207 -1.8511 -1.0953 2.1916 -136.6259 -132.5297 -142.9649 3.0342 2.5651 -1.7486 0.7476 4.8438 -5.5914 3.0342 2.5651 -1.7486 -33.9050 62.9054 1.5542 20.7672 1.2263 21.3508 36.1244 2.4752 -10.3999 18.4960 -20965.1702 -3223.4603 -532.3857 -14.1831 500.2226 -68.2253 -34.0041 -129.6569 6.6782 -3779.7631 -3759.4071 -665.1646 -28.8241 23.0534 19.7654 0 -984.3507384 4.026E-9 9.748E-6 0.5558302,3.6012619,-4.1570921,2.2558716,1.907124,-1.3000318 C01 [X(C22H29N1O1)] 0.1655298 -0.7282614 -0.4309275 @ 0.000008009 -0.000004539 -0.000021446 0.000008831 0.000007581 0.000011780 0.000018041 -0.000002345 0.000001424 -0.000024291 -0.000002319 0.000003787 -0.000014115 0.000008214 0.000001914 -0.000015130 -0.000001848 0.000005539 0.000015067 0.000009354 0.000000624 0.000019759 -0.000004789 -0.000007419 -0.000005120 0.000000955 0.000000575 0.000016776 0.000019888 0.000003622 0.000018992 -0.000004489 -0.000000422 -0.000027620 -0.000001546 0.000009806 -0.000053078 -0.000021825 -0.000010917 0.000015454 0.000003356 0.000020018 0.000009816 0.000022427 -0.000001287 0.000039921 -0.000013953 0.000013662 -0.000011570 0.000010318 0.000004247 -0.000001139 -0.000002142 -0.000018286 0.000009899 -0.000012489 0.000002955 -0.000006369 0.000017127 -0.000010970 -0.000012745 -0.000010711 -0.000006624 -0.000005827 0.000001476 -0.000002809 0.000002495 0.000014967 0.000003491 -0.000000538 -0.000001759 0.000009440 -0.000001149 -0.000002258 -0.000002610 0.000002884 0.000001611 -0.000000577 0.000005927 -0.000003736 -0.000000384 0.000001716 -0.000001326 -0.000000354 -0.000001329 -0.000000790 -0.000001533 0.000004400 -0.000001689 -0.000001619 0.000002890 -0.000001314 0.000000195 0.000001382 -0.000001006 -0.000000831 -0.000001677 0.000002441 0.000002730 -0.000001825 0.000000764 0.000001794 -0.000000601 -0.000005271 -0.000002176 0.000002012 -0.000006349 -0.000006958 0.000002636 -0.000000705 0.000000946 -0.000000357 0.000001439 -0.000001171 -0.000006736 -0.000008380 -0.000014095 0.000002056 -0.000008278 -0.000002142 -0.000006513 0.000001474 0.000000988 0.000001175 0.000005584 0.000010468 0.000009668 -0.000001328 -0.000002097 -0.000004184 -0.000004137 -0.000000653 -0.000003984 -0.000004292 -0.000006683 -0.000001340 0.000003500 0.000003896 0.000000323 0.000005239 0.000005590 -0.000001148 -0.000003295 -0.000003694 -0.000000633 -0.000007238 -0.000003196 -0.000004349 -0.000005374 0.000001743 -0.000002312 0.000004238 0.000003367 -0.000002252 0.000004588 0.000003245 -0.000002198 0.000004979 0.000003107 294.2414999999998 AuxInfo=1/0/N:21,24,19,20,22,23,15,16,17,18,5,6,7,8,11,9,12,10,13,3,14,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.3,21.3/rA:53ONCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s2s3;s1s4;s2;s1;s11;s12;s13;s13;s14;s14;s15;s16;s19s20;s17;s18;s22s23;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000116110 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H29NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2414999999998 0 1 AuxInfo=1/0/N:21,24,19,20,22,23,15,16,17,18,5,6,7,8,11,9,12,10,13,3,14,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.3,21.3/rA:53ONCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s2s3;s1s4;s2;s1;s11;s12;s13;s13;s14;s14;s15;s16;s19s20;s17;s18;s22s23;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1433.inp" -scrdir="/scratch/" chk=000116110-Freq.chk nprocshared=8 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 000116110 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 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 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000019 0.102465 0.023808 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.932148e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1812.6440409057 298 692 298 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C22H29NO 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 0 294.2414999999998 AuxInfo=1/0/N:21,24,19,20,22,23,15,16,17,18,5,6,7,8,11,9,12,10,13,3,14,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.3,21.3/rA:53ONCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s2s3;s1s4;s2;s1;s11;s12;s13;s13;s14;s14;s15;s16;s19s20;s17;s18;s22s23;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3909469 0.0615874 0.0546683 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 102969 LenC2= 15064 LenP2D= 45424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 1.05D-03 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 274 274 274 274 274 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -983.941625287018 -984.072595027443 -0.130969740425 -984.336878896886 -0.264283869442 -984.342906202626 -0.006027305741 -984.350369309467 -0.007463106841 -984.350851344126 -0.000482034659 -984.350865344272 -0.000014000146 -984.350870968615 -0.000005624343 -984.350709329949 0.000161638666 -984.350709839727 -0.000000509778 -984.350709838416 0.000000001311 -984.350710034466 -0.000000196050 -984.350710045965 -0.000000011499 -984.350710046409 -0.000000000444 -984.350710046459 -0.000000000050 -984.350710046479 -0.000000000020 -984.350710046 16 9.790537688739e+02 -5.913003873053e+03 2.136955353227e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1006073116. IVT= 289740 IEndB= 289740 NGot= 2818572288 MDV= 1825864473 LenX= 1825864473 LenY= 1825775228 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= 44551 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1005798956. 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= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 3.98D+02 7.43D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 9.71D+01 2.36D+00. 159 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 2.83D-01 4.81D-02. 159 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 4.08D-05 5.72D-04. 80 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 9.30D-09 9.68D-06. 4 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 6.82D-13 5.74D-08. 2 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 5.32D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 722 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.670 8.077 261.791 24.778 -12.897 172.307 417.539 22.138 469.628 64.960 -36.948 324.091 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3809.100S 2017-08-29T01:06:35.000+02:00 -18.75310 -13.97575 -9.94124 -9.93226 -9.92028 -9.91182 -9.91114 -9.90730 -9.90518 -9.90444 -9.90434 -9.90353 -9.90334 -9.90085 -9.89962 -9.89920 -9.89889 -9.89341 -9.89271 -9.89145 -9.88863 -9.88706 -9.87447 -9.87397 -0.92076 -0.82030 -0.77453 -0.76744 -0.74936 -0.70492 -0.69046 -0.67530 -0.67179 -0.66587 -0.65785 -0.62824 -0.60459 -0.58151 -0.55512 -0.54397 -0.53934 -0.53637 -0.52129 -0.51953 -0.50615 -0.48883 -0.45775 -0.45530 -0.42980 -0.42635 -0.42178 -0.41339 -0.40970 -0.40456 -0.39962 -0.39509 -0.38657 -0.38078 -0.37218 -0.37049 -0.36795 -0.36491 -0.36316 -0.35556 -0.34725 -0.34075 -0.32869 -0.32166 -0.32052 -0.31706 -0.30882 -0.30337 -0.29786 -0.29565 -0.29091 -0.28982 -0.28912 -0.28040 -0.26676 -0.25983 -0.25177 -0.24458 -0.22401 -0.22108 -0.21902 -0.21352 -0.19644 -0.16461 -0.04130 -0.03483 -0.03165 -0.03098 0.06347 0.07360 0.08590 0.09002 0.09448 0.09765 0.10180 0.10452 0.10644 0.10993 0.11422 0.11806 0.12504 0.13278 0.13411 0.13683 0.13940 0.14244 0.14254 0.14767 0.14899 0.15383 0.15850 0.16238 0.16463 0.16849 0.17365 0.17526 0.18070 0.18350 0.18632 0.18809 0.19007 0.19751 0.19931 0.20903 0.20916 0.21769 0.22195 0.22662 0.22887 0.23378 0.23541 0.23920 0.24344 0.24878 0.25119 0.26214 0.26328 0.27251 0.27894 0.27982 0.28403 0.28777 0.29685 0.29714 0.30017 0.30541 0.31226 0.31966 0.32647 0.33196 0.33801 0.34058 0.34388 0.34510 0.34835 0.35503 0.35787 0.36133 0.36480 0.36853 0.37082 0.37207 0.37348 0.37544 0.37983 0.38451 0.39152 0.40456 0.40476 0.40801 0.40998 0.41156 0.41437 0.41727 0.42393 0.42917 0.43424 0.43572 0.44200 0.44796 0.45564 0.46668 0.47498 0.48328 0.48949 0.49436 0.49810 0.50083 0.51035 0.51904 0.52460 0.53579 0.54828 0.54928 0.55576 0.60209 0.60990 0.61245 0.61346 0.62206 0.63436 0.63601 0.65625 0.66263 0.67810 0.68711 0.71554 0.72264 0.73032 0.74911 0.75349 0.77749 0.79439 0.81230 0.82395 0.83279 0.85435 0.85809 0.88470 0.88899 0.89944 0.91250 0.91588 0.92105 0.93025 0.93295 0.95195 0.96860 0.97522 0.98564 0.98750 1.00619 1.01207 1.02171 1.02642 1.03324 1.03558 1.04836 1.05136 1.06819 1.07554 1.08223 1.09147 1.10157 1.12722 1.14731 1.15669 1.16484 1.17741 1.18394 1.18526 1.20048 1.20834 1.22427 1.23169 1.24036 1.26044 1.27498 1.30526 1.31830 1.33131 1.33601 1.35403 1.44744 1.47979 1.48581 1.49373 1.51002 1.60154 1.78991 22.32253 22.33095 22.47599 22.52545 22.53852 22.55602 22.56122 22.56223 22.59687 22.61649 22.62014 22.63599 22.65277 22.66628 22.67262 22.67445 22.68878 22.69908 22.70312 22.71960 22.78064 22.78444 31.52396 41.55197 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O 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 H -0.274275 -0.302748 0.006912 -0.005350 -0.456596 -0.435523 -0.465720 -0.449400 -0.439325 -0.315899 -0.474591 -0.392518 0.424039 0.479944 -0.383985 -0.440617 -0.389343 -0.395942 -0.224419 -0.223313 -0.243972 -0.227625 -0.227693 -0.234611 0.181171 0.215726 0.194160 0.194743 0.182963 0.226524 0.195010 0.190895 0.173859 0.239498 0.206303 0.185195 0.184804 0.176638 0.245700 0.191735 0.222551 0.185425 0.184805 0.269341 0.230864 0.232509 0.231578 0.223495 0.223131 0.225832 0.225175 0.225142 0.227798 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 O N C C C C C C C C C C C C C C C C C C C C C C -0.274275 -0.057048 0.188083 0.210376 -0.067694 -0.026036 -0.079816 -0.036042 -0.047828 0.045544 -0.060305 -0.022288 0.424039 0.479944 -0.114644 -0.209752 -0.156834 -0.164364 -0.000923 -0.000183 -0.018140 -0.002450 -0.002551 -0.006813 0.00000 1.52880479e-01 -7.28553949e-01 -4.35072255e-01 2.89669841e+02 8.07654955e+00 2.61790799e+02 2.47781175e+01 -1.28969451e+01 1.72306659e+02 -15.6431 -6.2275 -0.0009 -0.0003 0.0004 4.6815 6.5639 11.9775 18.1495 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.4094 11.8635 18.1250 21.3235 30.2754 42.2309 45.9087 65.2357 100.5249 109.1467 125.0804 138.2686 163.2537 168.9448 223.7787 236.4789 247.4907 254.3491 274.1251 312.1759 327.6785 366.4093 395.7030 402.5735 406.0636 430.4406 446.5348 456.6078 459.8927 496.7343 524.2394 580.2117 597.1872 614.7564 617.6854 618.1959 685.3798 701.1616 707.1338 747.9685 756.1170 771.7625 789.1261 809.6798 823.2138 838.8352 852.7945 857.9942 881.8449 899.1430 910.6031 917.7402 935.5104 942.9176 959.1378 963.0327 975.3915 977.1709 980.2506 989.3273 991.1706 992.6501 995.7042 997.2555 1018.0231 1024.5394 1027.6834 1034.8311 1046.7330 1061.2843 1076.3847 1079.3125 1088.3020 1108.1992 1117.8979 1139.1783 1144.3631 1156.8840 1169.0082 1171.9613 1176.7761 1179.4550 1185.9156 1191.0393 1202.0910 1210.5729 1218.3628 1226.5077 1243.4254 1249.4171 1265.1110 1276.9170 1286.8950 1306.5909 1309.8273 1311.1403 1323.9795 1328.4960 1331.8682 1341.3276 1342.2921 1350.9512 1363.4550 1373.7373 1386.7833 1389.9667 1397.3594 1439.4216 1440.0071 1447.4467 1459.9084 1461.8610 1468.9353 1471.9560 1473.2665 1476.6772 1481.8965 1482.8405 1486.9378 1489.2640 1593.6228 1596.9922 1614.5434 1617.4418 2836.7183 2853.6244 2891.3228 2918.9197 2919.9672 2937.6910 2949.7486 2952.1367 2956.2886 2963.2827 2964.3685 2967.7107 2976.5938 2984.8182 3011.7290 3022.8872 3047.1832 3053.9247 3112.0289 3119.7101 3122.5165 3122.8082 3134.5923 3136.1533 3146.7415 3149.9841 3162.0011 3163.0917 3429.5956 3.6169 4.9837 3.7634 4.0659 4.5876 3.0333 3.6234 3.7884 3.8781 4.7412 2.9982 2.4118 5.1855 3.6637 1.8021 3.1866 4.2797 2.2060 3.6943 3.3254 2.3423 3.5864 2.0004 2.7994 2.8281 2.7183 2.3261 3.1706 3.0145 3.8090 3.5213 2.8909 4.6026 4.0262 6.3024 3.9332 1.3616 1.7988 1.8325 1.5839 1.9529 2.6581 1.4898 3.6314 3.6723 2.2632 1.2473 1.2480 1.8305 2.2023 1.3319 1.3741 2.0016 2.1020 1.4707 2.0912 1.3953 1.6048 1.3818 5.5645 5.3044 2.0236 1.3785 1.4958 3.5263 2.1821 2.2366 3.3110 2.0443 1.1018 1.8013 1.6836 1.5028 2.7656 2.6119 2.1696 2.6820 1.9341 1.0634 1.0550 1.2630 1.1343 1.1137 1.1600 1.3051 2.3055 1.3830 2.4390 1.2736 1.2880 1.2666 1.2858 1.2026 1.3492 1.2695 1.2995 1.2748 1.3117 1.2560 1.4894 1.4551 1.6426 1.5497 2.0699 8.5703 3.0029 1.4523 2.1229 2.1888 1.2156 1.0873 1.0895 1.0936 1.0923 1.2032 1.1373 1.6206 1.1310 2.2831 1.1596 6.1862 6.1659 6.1608 6.2418 1.0709 1.0712 1.0544 1.0555 1.0804 1.1016 1.0678 1.0618 1.0639 1.0687 1.1041 1.0856 1.0824 1.0868 1.0975 1.1022 1.0956 1.0947 1.0866 1.0848 1.0879 1.0866 1.0921 1.0922 1.0964 1.0952 1.1010 1.1017 1.0743 0.0001 0.0004 0.0007 0.0011 0.0025 0.0032 0.0045 0.0095 0.0231 0.0333 0.0276 0.0272 0.0814 0.0616 0.0532 0.1050 0.1544 0.0841 0.1636 0.1909 0.1482 0.2837 0.1845 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