Gaussian 09 GINC-KIMIK2035 CBGUSER 000131498 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 374.2417999999997 0 1 AuxInfo=1/0/N:19,20,21,22,29,27,28,25,26,11,12,23,16,17,24,9,15,13,14,18,10,8,7,6,5,3,4,2,1/E:(2,3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.2,15.3,17.3,18.3,19.3,22.1,25.1,26.1,27.1/rA:56OOO1O1O1NNN1CCCCC3C3C3C2CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s9;s9;s6s11;s1s3s9;s2s4s10;s5s6;s8s10;s7s15;s1;s17;s18;s18;s18;s2;s23;s24;s24;s25;s26;s27s28;s9;s11;s11;s12;s12;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s7;s7;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5950.inp" -scrdir="/scratch/" chk=000131498.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131498 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 3 4 5 6 6 6 7 7 7 8 9 9 9 9 10 10 11 11 11 12 12 15 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29 13 18 14 23 13 14 15 10 12 15 17 48 49 16 10 11 13 30 14 16 12 31 32 33 34 17 19 35 20 21 22 36 37 38 39 40 41 42 43 44 45 46 47 24 50 51 25 26 27 52 28 53 29 54 29 55 56 1.3635 1.4311 1.3634 1.4311 1.2235 1.2235 1.2324 1.4736 1.4613 1.3911 1.4526 1.0193 1.0196 1.1602 1.5452 1.5276 1.4988 1.0996 1.5057 1.4704 1.5185 1.0969 1.0947 1.0915 1.0956 1.5087 1.5152 1.0929 1.528 1.5271 1.528 1.0955 1.0941 1.0964 1.0962 1.0928 1.0966 1.096 1.0961 1.0948 1.0917 1.094 1.0971 1.5005 1.0971 1.0972 1.3948 1.395 1.3949 1.0868 1.395 1.0868 1.3947 1.0861 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 10 10 12 17 17 48 10 10 10 11 11 13 6 6 6 9 9 14 9 9 9 12 12 31 6 6 6 11 11 33 1 1 3 2 2 4 5 5 6 7 7 7 15 15 19 1 1 1 20 20 21 17 17 17 36 36 37 18 18 18 39 39 40 18 18 18 42 42 43 18 18 18 45 45 46 2 2 2 24 24 50 23 23 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 1 2 6 6 6 7 7 7 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 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 18 23 12 15 15 48 49 49 11 13 30 13 30 30 9 14 16 14 16 16 12 31 32 31 32 32 11 33 34 33 34 34 3 9 9 4 10 10 6 17 17 15 19 35 19 35 35 20 21 22 21 22 22 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 24 50 51 50 51 51 25 26 26 27 52 52 28 53 53 29 54 54 29 55 55 28 56 56 115.4432 115.4499 111.1479 123.8362 125.0058 109.8445 109.8795 106.163 103.5775 114.4367 111.5041 111.5167 107.7163 107.9028 103.8967 106.6531 112.7225 112.1167 110.3936 110.8455 102.976 111.8623 112.6479 109.9273 112.0721 107.3842 104.8665 112.3747 107.6519 111.662 111.0268 109.1504 126.4152 109.5266 124.0582 126.4136 109.5317 124.0548 124.4374 119.9225 115.6376 106.8429 111.1036 107.2848 109.9519 111.5457 110.0487 108.5671 107.5321 108.5533 110.5904 110.887 110.6042 111.013 111.8476 111.3928 107.6947 107.7384 106.9379 110.9613 114.4109 110.4626 107.1175 107.8384 105.7092 110.7415 110.7362 111.8723 106.376 108.466 108.4545 115.3141 111.1297 110.0046 107.1309 105.6154 107.2081 109.0584 109.7106 109.6871 110.1838 110.1997 107.9885 120.0009 120.0026 119.9965 120.0089 120.663 119.3279 119.9898 120.6732 119.3368 119.9951 120.0065 119.9984 120.0045 119.9953 120.0002 120.0052 120.0011 119.9936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A102 A103 8 8 16 16 10 10 1 1 -1 -2 180.0046 estimate D2E/DX2|estimate D2E/DX2 180.0106 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 18 18 13 13 13 23 23 14 14 14 12 12 12 15 15 15 10 10 10 15 15 15 10 10 12 12 48 48 48 49 49 49 11 11 11 13 13 13 30 30 30 10 10 10 13 13 13 30 30 30 10 10 11 11 30 30 6 6 9 9 16 16 9 9 9 31 31 31 32 32 32 5 5 5 6 6 6 7 7 7 15 15 15 35 35 35 1 1 1 21 21 21 22 22 22 1 1 1 20 20 20 22 22 22 1 1 1 20 20 20 21 21 21 2 2 50 50 51 51 23 23 26 26 23 23 25 25 24 24 52 52 24 24 53 53 25 25 54 54 26 26 55 55 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 13 13 18 18 18 14 14 23 23 23 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 3 9 20 21 22 4 10 24 50 51 9 14 16 9 14 16 11 33 34 11 33 34 5 17 5 17 15 19 35 15 19 35 6 14 16 6 14 16 6 14 16 12 31 32 12 31 32 12 31 32 1 3 1 3 1 3 2 4 2 4 2 4 6 33 34 6 33 34 6 33 34 7 19 35 7 19 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 25 26 25 26 25 26 27 52 27 52 28 53 28 53 29 54 29 54 29 55 29 55 28 56 28 56 27 56 27 56 -0.0077 179.9763 -60.6226 179.6956 60.0051 -0.0045 179.9736 -179.9993 -59.2335 59.2299 -7.6842 110.925 -127.2083 171.2131 -70.1777 51.6889 -15.3949 -136.8804 102.9023 165.7234 44.2379 -75.9794 1.2543 -179.3157 179.9987 -0.5713 178.1475 58.2141 -62.1132 -65.4166 174.65 54.3227 27.4798 -87.3052 148.5778 149.0931 34.3081 -89.8089 -88.0911 157.124 33.007 -36.6941 81.2959 -157.6237 -160.2449 -42.2549 78.8255 81.5372 -160.4727 -39.3923 63.5974 -116.4181 -179.2528 0.7317 -61.1469 118.8376 -26.9349 153.0438 86.1541 -93.8672 -149.9811 29.9976 32.1645 154.1163 -83.8218 -87.1767 34.775 156.8369 153.4864 -84.5618 37.5 -31.5398 89.1316 -148.4946 149.0026 -90.326 32.0477 -62.1639 177.518 57.9028 179.7684 59.4503 -60.1649 56.5129 -63.8052 176.5796 -45.3528 75.9793 -164.8962 72.3999 -166.268 -47.1435 -164.5257 -43.1936 75.9309 59.1452 -58.6125 -179.7245 -59.24 -176.9977 61.8903 177.5216 59.7639 -61.3481 -70.9517 51.1977 169.7674 48.2295 170.3789 -71.0514 171.2959 -66.5547 52.015 -89.9672 89.9966 149.5572 -30.479 30.4893 -149.5469 179.9861 0.1573 0.0223 -179.8065 -179.9793 -0.1308 -0.0155 179.833 -0.0166 -179.9464 179.8145 -0.1153 0.003 179.9157 -179.8475 0.0652 0.0041 -179.9515 179.9339 -0.0217 0.0027 179.9583 -179.91 0.0456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 313 336 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 56 56 56 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= 26106 NPrTT= 133045 LenC2= 22209 LenP2D= 67259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 9.91D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 313 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00318 0.00362 0.00402 0.00436 0.00448 0.00509 0.00600 0.00631 0.00725 0.00818 0.01014 0.01548 0.01604 0.01652 0.01917 0.01975 0.02152 0.02156 0.02157 0.02158 0.02158 0.02159 0.02161 0.02346 0.02665 0.02992 0.03326 0.03588 0.03793 0.03922 0.04267 0.04793 0.04879 0.04934 0.05284 0.05374 0.05499 0.05519 0.05536 0.05584 0.05611 0.05715 0.05763 0.05816 0.05831 0.05885 0.06199 0.06275 0.06332 0.06474 0.06874 0.06922 0.07024 0.07152 0.07455 0.07950 0.08097 0.08286 0.08380 0.09188 0.10690 0.11513 0.12569 0.14127 0.15031 0.15423 0.15901 0.15911 0.15971 0.15990 0.15993 0.15999 0.16000 0.16000 0.16002 0.16004 0.16013 0.16017 0.16027 0.16035 0.16091 0.16112 0.16761 0.16912 0.17075 0.17170 0.18385 0.18550 0.20077 0.21270 0.22000 0.22014 0.23043 0.23568 0.24132 0.24308 0.24816 0.24970 0.25102 0.25213 0.26397 0.26830 0.27394 0.28518 0.28829 0.29278 0.29494 0.29901 0.29951 0.30154 0.31296 0.31874 0.32372 0.32861 0.33387 0.33722 0.33836 0.33975 0.34006 0.34031 0.34061 0.34083 0.34096 0.34112 0.34127 0.34144 0.34190 0.34219 0.34235 0.34269 0.34333 0.34391 0.34591 0.34681 0.34758 0.35139 0.35223 0.35270 0.35276 0.35296 0.35412 0.35614 0.36290 0.37840 0.40199 0.42232 0.42473 0.43712 0.44425 0.45567 0.46035 0.46404 0.46497 0.46531 0.47384 0.52283 0.55604 0.87685 0.92635 0.93841 1.25083 RFO step: Lambda=-1.43981386D-07. 1 2 0.00099722 0.00000051 0.00000030 0.00000007 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 2.59416 2.91835 2.61027 2.85117 2.37497 2.35625 2.40325 2.80395 2.81172 2.61406 2.77692 1.93278 1.93919 2.25031 3.01411 2.91477 2.89562 2.08490 2.95402 2.80119 2.91593 2.08277 2.08335 2.08223 2.09262 2.90739 2.95460 2.09260 2.91059 2.90363 2.90983 2.08919 2.09171 2.08704 2.08704 2.08142 2.08872 2.08542 2.08451 2.08739 2.08094 2.08472 2.08877 2.85217 2.08445 2.08777 2.68355 2.67638 2.66702 2.07250 2.67222 2.07341 2.67601 2.07079 2.67063 2.07046 2.07091 2.12994 2.03567 1.97519 2.06666 2.22946 2.00265 1.96525 1.99121 1.80439 1.97326 1.86067 1.99404 1.94146 1.88579 1.78508 1.95987 1.96322 1.93815 1.91904 1.89692 1.80783 1.91244 1.95001 1.93371 1.96088 1.89787 1.80419 1.93332 1.92797 1.95106 1.94986 1.89675 2.20591 1.91197 2.16529 2.19472 1.92566 2.15831 2.10192 2.11685 2.06385 1.86532 1.99382 1.90439 1.88921 1.91300 1.89701 1.89323 1.77039 1.90053 1.95791 1.97644 1.95229 1.91251 1.96867 1.91090 1.88707 1.89619 1.88703 1.93215 1.94108 1.90345 1.90635 1.88601 1.89357 1.93427 1.92908 1.91480 1.89237 1.89546 1.89707 1.94765 1.93280 1.89861 1.89374 1.89589 1.89409 1.89249 1.85461 1.86893 1.95969 1.97411 1.90784 2.09848 2.09991 2.08458 2.09459 2.08912 2.09941 2.10266 2.08899 2.09153 2.10080 2.08944 2.09292 2.09320 2.09345 2.09654 2.09049 2.09681 2.09589 3.09621 3.09074 0.12169 -3.01283 -1.16679 3.05215 0.99127 -0.00537 -3.04781 2.48549 -1.68760 0.34996 -0.13906 1.93977 -2.19692 -3.12838 -1.04956 1.09693 -0.26713 -2.35943 1.82116 2.70496 0.61265 -1.48994 -0.04186 3.06401 -3.00620 0.09967 2.89685 0.80782 -1.31916 0.58017 -1.50886 2.64734 0.49022 -1.60384 2.57929 2.65556 0.56151 -1.53855 -1.55805 2.63109 0.53103 -0.66058 1.40349 -2.77516 -2.81226 -0.74819 1.35634 1.33014 -2.88898 -0.78444 1.58441 -1.55032 -2.64131 0.50715 -0.47052 2.67794 -0.52426 2.71401 1.46244 -1.58248 -2.70762 0.53064 0.57156 2.65168 -1.50163 -1.47770 0.60242 2.73230 2.67881 -1.52426 0.60562 -0.65171 1.50347 -2.71326 2.52592 -1.60208 0.46437 -1.04120 3.13882 1.03684 -3.11676 1.06327 -1.03872 1.08982 -1.01334 -3.11532 -0.97366 1.14907 -3.04651 0.96750 3.09022 -1.10535 -3.08548 -0.96276 1.12485 1.04649 -1.05196 3.13949 -0.97057 -3.06902 1.12243 3.06964 0.97119 -1.12054 -1.24573 0.86590 2.94603 0.86196 2.97359 -1.22946 3.09509 -1.07647 1.00367 -1.10983 2.05388 3.12958 0.01011 0.96029 -2.15919 -3.11844 0.03485 0.00122 -3.12867 3.11157 -0.02758 -0.00808 3.13595 0.00576 3.14058 3.13559 -0.01278 0.00795 -3.13587 -3.13609 0.00328 -0.00592 3.13485 -3.14072 0.00005 -0.00093 3.14149 -3.14029 0.00213 -0.00001 -0.00007 -0.00002 0.00008 -0.00005 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00012 -0.00002 -0.00001 -0.00001 0.00004 -0.00002 0.00000 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00008 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 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0.00003 -0.00001 -0.00001 0.00005 -0.00015 0.00004 -0.00004 0.00004 -0.00005 0.00002 -0.00001 0.00005 0.00001 0.00008 -0.00009 -0.00009 0.00003 0.00005 -0.00016 -0.00001 0.00001 0.00008 0.00003 0.00005 -0.00005 0.00000 0.00000 0.00007 -0.00007 -0.00001 0.00002 -0.00001 0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00011 0.00035 -0.00018 0.00050 0.00046 0.00043 -0.00015 -0.00065 -0.00014 -0.00020 -0.00025 0.00016 0.00006 0.00018 0.00020 0.00010 0.00022 -0.00018 -0.00028 -0.00027 -0.00023 -0.00032 -0.00032 -0.00045 -0.00062 -0.00040 -0.00058 0.00162 0.00194 0.00198 0.00089 0.00120 0.00125 -0.00005 0.00007 0.00002 0.00011 0.00023 0.00018 -0.00001 0.00011 0.00006 -0.00007 -0.00010 -0.00005 -0.00006 -0.00009 -0.00005 -0.00019 -0.00022 -0.00018 -0.00091 -0.00142 -0.00083 -0.00134 -0.00071 -0.00122 0.00024 -0.00025 0.00007 -0.00041 0.00008 -0.00041 0.00016 0.00026 0.00021 0.00007 0.00017 0.00012 0.00028 0.00038 0.00033 0.00045 0.00056 0.00020 0.00063 0.00073 0.00037 -0.00137 -0.00152 -0.00137 -0.00134 -0.00149 -0.00134 -0.00126 -0.00141 -0.00126 -0.00032 -0.00026 -0.00042 -0.00023 -0.00017 -0.00033 -0.00038 -0.00031 -0.00048 0.00039 0.00045 0.00046 0.00033 0.00039 0.00041 0.00051 0.00057 0.00059 0.00041 0.00034 0.00044 0.00042 0.00035 0.00045 0.00030 0.00023 0.00033 0.00023 0.00029 0.00039 0.00046 0.00029 0.00035 -0.00002 -0.00019 -0.00009 -0.00026 -0.00001 -0.00012 0.00006 -0.00005 0.00006 0.00003 0.00023 0.00021 0.00000 0.00000 0.00011 0.00011 0.00001 0.00000 0.00003 0.00003 -0.00004 -0.00003 -0.00003 -0.00003 2.59416 2.91807 2.61024 2.85152 2.37491 2.35626 2.40325 2.80398 2.81168 2.61403 2.77639 1.93269 1.93913 2.25031 3.01433 2.91465 2.89564 2.08491 2.95414 2.80110 2.91587 2.08275 2.08336 2.08223 2.09265 2.90729 2.95507 2.09257 2.91057 2.90361 2.90985 2.08916 2.09172 2.08701 2.08703 2.08145 2.08872 2.08543 2.08452 2.08737 2.08096 2.08474 2.08875 2.85217 2.08440 2.08777 2.68351 2.67641 2.66704 2.07251 2.67219 2.07340 2.67598 2.07079 2.67065 2.07046 2.07090 2.13015 2.03559 1.97522 2.06661 2.22947 2.00317 1.96533 1.99131 1.80441 1.97316 1.86056 1.99420 1.94146 1.88580 1.78498 1.95982 1.96334 1.93813 1.91902 1.89697 1.80781 1.91255 1.95014 1.93364 1.96081 1.89778 1.80419 1.93338 1.92796 1.95111 1.94979 1.89672 2.20594 1.91190 2.16533 2.19471 1.92572 2.15831 2.10193 2.11679 2.06389 1.86541 1.99406 1.90446 1.88880 1.91323 1.89680 1.89324 1.77045 1.90062 1.95792 1.97633 1.95224 1.91248 1.96859 1.91070 1.88724 1.89631 1.88707 1.93223 1.94112 1.90344 1.90634 1.88606 1.89342 1.93431 1.92905 1.91484 1.89232 1.89548 1.89706 1.94770 1.93282 1.89870 1.89366 1.89580 1.89412 1.89254 1.85444 1.86891 1.95970 1.97418 1.90787 2.09853 2.09986 2.08458 2.09459 2.08919 2.09935 2.10266 2.08901 2.09152 2.10081 2.08940 2.09296 2.09321 2.09344 2.09653 2.09048 2.09682 2.09589 3.09625 3.09063 0.12204 -3.01301 -1.16629 3.05260 0.99170 -0.00552 -3.04846 2.48535 -1.68780 0.34971 -0.13890 1.93983 -2.19674 -3.12819 -1.04946 1.09716 -0.26731 -2.35971 1.82089 2.70473 0.61232 -1.49026 -0.04231 3.06339 -3.00660 0.09909 2.89847 0.80976 -1.31718 0.58105 -1.50766 2.64859 0.49017 -1.60377 2.57931 2.65567 0.56174 -1.53837 -1.55806 2.63119 0.53108 -0.66064 1.40339 -2.77522 -2.81232 -0.74829 1.35629 1.32995 -2.88920 -0.78462 1.58350 -1.55174 -2.64215 0.50580 -0.47124 2.67671 -0.52403 2.71375 1.46251 -1.58289 -2.70755 0.53023 0.57172 2.65194 -1.50142 -1.47763 0.60259 2.73242 2.67909 -1.52388 0.60595 -0.65126 1.50403 -2.71307 2.52655 -1.60135 0.46474 -1.04257 3.13731 1.03547 -3.11810 1.06178 -1.04005 1.08856 -1.01475 -3.11658 -0.97398 1.14881 -3.04693 0.96726 3.09006 -1.10569 -3.08586 -0.96306 1.12437 1.04688 -1.05151 3.13995 -0.97023 -3.06862 1.12284 3.07015 0.97176 -1.11996 -1.24532 0.86624 2.94647 0.86238 2.97394 -1.22901 3.09539 -1.07623 1.00400 -1.10961 2.05417 3.12997 0.01057 0.96057 -2.15883 -3.11846 0.03465 0.00113 -3.12894 3.11156 -0.02770 -0.00802 3.13590 0.00582 3.14061 3.13582 -0.01257 0.00795 -3.13587 -3.13597 0.00339 -0.00591 3.13485 -3.14069 0.00007 -0.00096 3.14146 -3.14032 0.00210 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000015 0.005755 0.000997 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.603966e-07 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 2 3 4 5 6 6 6 7 7 7 8 9 9 9 9 10 10 11 11 11 12 12 15 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29 13 18 14 23 13 14 15 10 12 15 17 48 49 16 10 11 13 30 14 16 12 31 32 33 34 17 19 35 20 21 22 36 37 38 39 40 41 42 43 44 45 46 47 24 50 51 25 26 27 52 28 53 29 54 29 55 56 1.3728 1.5443 1.3813 1.5088 1.2568 1.2469 1.2717 1.4838 1.4879 1.3833 1.4695 1.0228 1.0262 1.1908 1.595 1.5424 1.5323 1.1033 1.5632 1.4823 1.543 1.1022 1.1025 1.1019 1.1074 1.5385 1.5635 1.1074 1.5402 1.5365 1.5398 1.1056 1.1069 1.1044 1.1044 1.1014 1.1053 1.1036 1.1031 1.1046 1.1012 1.1032 1.1053 1.5093 1.103 1.1048 1.4201 1.4163 1.4113 1.0967 1.4141 1.0972 1.4161 1.0958 1.4132 1.0956 1.0959 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 14 10 10 12 17 17 48 10 10 10 11 11 13 6 6 6 9 9 14 9 9 9 12 12 31 6 6 6 11 11 33 1 1 3 2 2 4 5 5 6 7 7 7 15 15 19 1 1 1 20 20 21 17 17 17 36 36 37 18 18 18 39 39 40 18 18 18 42 42 43 18 18 18 45 45 46 2 2 2 24 24 50 23 23 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 1 2 6 6 6 7 7 7 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 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 18 23 12 15 15 48 49 49 11 13 30 13 30 30 9 14 16 14 16 16 12 31 32 31 32 32 11 33 34 33 34 34 3 9 9 4 10 10 6 17 17 15 19 35 19 35 35 20 21 22 21 22 22 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 24 50 51 50 51 51 25 26 26 27 52 52 28 53 53 29 54 54 29 55 55 28 56 56 122.0367 116.6351 113.1699 118.4106 127.7385 114.7433 112.6006 114.0879 103.3838 113.0592 106.6087 114.2502 111.2375 108.0481 102.2775 112.292 112.4844 111.0477 109.9529 108.6853 103.5808 109.5746 111.7271 110.7932 112.3499 108.7398 103.3722 110.7712 110.4644 111.7873 111.7189 108.6757 126.3892 109.5476 124.0619 125.7483 110.3322 123.6618 120.4311 121.2867 118.2498 106.8752 114.2372 109.1133 108.2438 109.607 108.6905 108.474 101.4358 108.8925 112.18 113.2418 111.8577 109.5789 112.7965 109.4867 108.1211 108.6438 108.1186 110.7038 111.2158 109.0598 109.2257 108.0606 108.4934 110.8254 110.5284 109.7099 108.4246 108.6018 108.6941 111.5923 110.7416 108.7825 108.5036 108.6265 108.5231 108.4317 106.2611 107.0816 112.282 113.108 109.311 120.2342 120.3161 119.4377 120.0111 119.6979 120.2876 120.4737 119.6904 119.8357 120.3672 119.716 119.9157 119.9315 119.9457 120.1226 119.7763 120.1383 120.0855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A102 8 16 10 1 -1 177.3997 -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 18 18 13 13 13 23 23 14 14 14 12 12 12 15 15 15 10 10 10 15 15 15 10 10 12 12 48 48 48 49 49 49 11 11 11 13 13 13 30 30 30 10 10 10 13 13 13 30 30 30 10 10 11 11 30 30 6 6 9 9 16 16 9 9 9 31 31 31 32 32 32 5 5 5 6 6 6 7 7 7 15 15 15 35 35 35 1 1 1 21 21 21 22 22 22 1 1 1 20 20 20 22 22 22 1 1 1 20 20 20 21 21 21 2 2 50 50 51 51 23 23 26 26 23 23 25 25 24 24 52 52 24 24 53 53 25 25 54 54 26 26 55 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 13 13 18 18 18 14 14 23 23 23 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 3 9 20 21 22 4 10 24 50 51 9 14 16 9 14 16 11 33 34 11 33 34 5 17 5 17 15 19 35 15 19 35 6 14 16 6 14 16 6 14 16 12 31 32 12 31 32 12 31 32 1 3 1 3 1 3 2 4 2 4 2 4 6 33 34 6 33 34 6 33 34 7 19 35 7 19 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 25 26 25 26 25 26 27 52 27 52 28 53 28 53 29 54 29 54 29 55 29 55 28 56 28 56 27 56 27 6.9723 -172.6227 -66.8519 174.8752 56.7954 -0.3079 -174.6269 142.4081 -96.6925 20.0515 -7.9673 111.1407 -125.8745 -179.2432 -60.1351 62.8497 -15.3052 -135.1856 104.3448 154.9825 35.1022 -85.3674 -2.3987 175.5547 -172.2426 5.7108 165.9772 46.2849 -75.5822 33.241 -86.4512 151.6817 28.0873 -91.8931 147.7823 152.1526 32.1722 -88.1524 -89.2695 150.7501 30.4255 -37.8482 80.4141 -159.0051 -161.1305 -42.8683 77.7126 76.2116 -165.5262 -44.9453 90.7798 -88.8267 -151.3361 29.0574 -26.9591 153.4345 -30.038 155.5011 83.7915 -90.6694 -155.1354 30.4037 32.7481 151.9298 -86.0368 -84.6659 34.5159 156.5493 153.4845 -87.3337 34.6996 -37.3404 86.1424 -155.4586 144.7245 -91.7927 26.6063 -59.6566 179.8413 59.4066 -178.5773 60.9206 -59.514 62.4423 -58.0598 -178.4945 -55.7866 65.8368 -174.5521 55.4335 177.0568 -63.3321 -176.7852 -55.1619 64.4492 59.9596 -60.2727 179.8797 -55.6093 -175.8417 64.3108 175.8777 55.6453 -64.2023 -71.3752 49.6121 168.7952 49.3868 170.3742 -70.4427 177.3357 -61.6769 57.5062 -63.5888 117.6787 179.3117 0.5792 55.0203 -123.7122 -178.6737 1.9965 0.0699 -179.2598 178.2799 -1.5804 -0.4627 179.677 0.3301 179.942 179.6558 -0.7323 0.4552 -179.6722 -179.6846 0.1879 -0.339 179.6137 -179.9501 0.0026 -0.053 179.9942 -179.9253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 374.2417999999997 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0.04253 -0.00107 -0.00468 0.00713 -0.02568 -0.00111 -0.00118 0.00672 0.01049 0.00144 -0.00318 0.00126 -0.00126 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 56 H 1S 2S 1 2.5656 -3.2764 -6.7635 7.9411 -151.5584 -173.8554 -174.0042 7.3430 -2.1300 -22.5421 14.9143 -7.3828 -7.5315 7.3430 -2.1300 -22.5421 44.1284 2.9358 -9.7663 46.9209 -45.8060 -21.6815 11.9510 -5.8651 -78.5742 10.7588 -8590.7390 -4356.8270 -1432.3876 -10.3712 -47.4614 45.5250 -166.6503 63.6650 -13.3951 -2289.6831 -1831.9492 -1064.1243 -77.0995 -164.4343 -69.8693 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2417999999997 AuxInfo=1/0/N:19,20,21,22,29,27,28,25,26,11,12,23,16,17,24,9,15,13,14,18,10,8,7,6,5,3,4,2,1/E:(2,3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.2,15.3,17.3,18.3,19.3,22.1,25.1,26.1,27.1/rA:56OOO1O1O1NNN1CCCCC3C3C3C2CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s9;s9;s6s11;s1s3s9;s2s4s10;s5s6;s8s10;s7s15;s1;s17;s18;s18;s18;s2;s23;s24;s24;s25;s26;s27s28;s9;s11;s11;s12;s12;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s7;s7;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1829715 0.1446069 0.0953463 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= 331 331 331 331 331 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 26106 NPrTT= 133045 LenC2= 22100 LenP2D= 66501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 1.03D-03 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 325 325 327 329 331 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1354.31671244053 -1353.90896933416 0.407743106376 -1354.68131048987 -0.772341155714 -1354.70594942100 -0.024638931129 -1354.99658103474 -0.290631613738 -1355.01535614932 -0.018775114584 -1355.01879141318 -0.003435263859 -1355.02017576832 -0.001384355144 -1355.02026204924 -0.000086280915 -1355.02027212104 -0.000010071806 -1355.02044216347 -0.000170042423 -1355.02045178928 -0.000009625813 -1355.02044801603 0.000003773250 -1355.02045239110 -0.000004375070 -1355.02045255675 -0.000000165645 -1355.02045256239 -0.000000005643 -1355.02045256333 -0.000000000940 -1355.02045256338 -0.000000000054 -1355.02045256341 -0.000000000023 -1355.02045256 19 1.350620015453e+03 -9.170507079781e+03 3.461053764928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377798 IEndB= 377798 NGot= 939524096 MDV= 939281619 LenX= 939281619 LenY= 939162842 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.00939397e+00 -1.28904952e+00 -2.66094768e+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 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011842388 0.028241675 -0.005275479 0.000208886 0.007938420 -0.015371272 0.010670591 -0.035388090 -0.020856652 -0.013915866 -0.017801222 0.029215537 -0.016677746 -0.001983430 0.043834342 -0.001563172 0.015127557 -0.003935930 0.011740296 0.017174058 0.002578720 -0.038663438 0.045938206 0.030633871 0.004529459 -0.004192121 -0.019655437 0.005352883 0.023615493 0.000811939 0.006438900 -0.004131070 -0.005939260 0.003082680 0.006851958 -0.009962295 0.001601766 0.033064010 0.010547921 0.000845997 0.007067783 -0.001310541 -0.006281068 -0.011670312 -0.028753895 0.035697232 -0.041181397 -0.023961631 0.002285874 0.006370954 -0.006073889 -0.024727698 -0.038498821 0.009345147 0.009117731 -0.008259926 -0.000327426 -0.012877290 -0.007185853 -0.009397375 0.002812566 0.010800526 0.002414428 0.000277989 -0.014826407 0.014244132 0.015113395 -0.026593479 0.017675915 -0.014641633 0.005803105 0.005578019 -0.004840445 -0.006981004 -0.006491587 0.005321435 0.006893344 0.006069416 -0.000496874 -0.008491182 -0.008733700 0.009592296 0.005745352 0.003982129 0.011390777 -0.003538686 -0.005067447 -0.002290089 0.006502523 0.006211469 -0.001617917 -0.003340267 0.002329115 -0.002836017 -0.000129907 -0.003860987 0.006008290 -0.001228949 -0.000939413 0.000185583 0.005380788 -0.010549947 -0.006218241 -0.009206703 -0.015653462 0.005485509 0.002648128 -0.003717249 -0.001337572 -0.005974715 -0.003024402 -0.000958720 0.002309187 0.005138109 -0.004119731 0.005892911 -0.001562131 0.006208121 -0.001436252 -0.000222598 -0.005683458 -0.000692655 0.003642420 -0.003845429 0.003679740 -0.003793068 0.003595983 0.000527666 0.004745880 -0.001540968 -0.005237310 -0.000569957 0.000929877 0.000884962 -0.006997508 0.002044409 0.004651807 0.005912248 -0.005821640 -0.001861811 0.003207751 0.013082455 0.001777701 -0.000071141 -0.009224883 0.006806415 0.008381361 -0.002499177 0.003243996 0.005093545 -0.005937359 -0.003096088 0.001123086 -0.006534719 -0.002119491 -0.000822900 -0.001920547 0.004450665 0.004790838 0.000235507 -0.004890936 -0.004369783 0.005448431 0.002683641 0.002200706 0.005924391 -0.002134486 -0.002439685 0.045938206 0.012516712 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1355.07606107037 -1355.07609849276 -0.000037422387 -1355.07609744384 0.000001048911 -1355.07609869758 -0.000001253735 -1355.07609874493 -0.000000047346 -1355.07609875713 -0.000000012199 -1355.07609875970 -0.000000002571 -1355.07609875971 -0.000000000011 -1355.07609875976 -0.000000000056 -1355.07609876 9 1.348497840287e+03 -9.066380290927e+03 3.410527067793e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377798 IEndB= 377798 NGot= 939524096 MDV= 939281619 LenX= 939281619 LenY= 939162842 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 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0.50253 0.23042 0.48964 0.19827 0.51335 0.25408 0.50606 0.23749 0.50916 0.19435 0.51586 0.24962 0.51581 0.25301 0.51585 0.25474 0.51572 0.25368 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 56 O O O O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.271937 -0.265917 -0.266146 -0.215804 -0.266975 -0.227405 -0.599416 -0.001110 -0.321288 0.230398 -0.509215 -0.397708 0.250665 0.275031 0.247916 -0.137261 -0.185328 0.325503 -0.690233 -0.707638 -0.699954 -0.707503 -0.436060 0.491234 -0.400547 -0.436089 -0.232487 -0.223771 -0.236356 0.306824 0.283134 0.244191 0.242039 0.242348 0.238949 0.218743 0.216560 0.236971 0.221254 0.258898 0.217891 0.224859 0.248438 0.204238 0.248379 0.260983 0.210348 0.267048 0.312090 0.232564 0.256450 0.296493 0.234514 0.231181 0.229411 0.230602 0.00000 1.18693134e+00 -1.66592093e+00 -1.96406012e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0169 -4.2343 -4.9921 7.2078 -147.0677 -183.6919 -167.7152 18.6326 6.1364 -10.1801 19.0905 -17.5337 -1.5569 18.6326 6.1364 -10.1801 35.4747 -76.8668 -8.8460 67.6930 -51.7110 8.5219 15.5735 -4.1680 -31.8719 25.9997 -7411.4035 -6572.2121 -1417.4209 56.1387 82.8054 53.1765 68.8183 102.3179 -76.7648 -2110.6375 -1569.7022 -1257.6867 -46.1156 -25.4343 -57.3578 0 -1355.0760988 7.504E-9 2.909E-5 14.1933496,-13.0358499,-1.1574997,13.8529112,4.5622776,-7.5686924 C01 [X(C21H27N3O5)] 1.1869313 -1.6659209 -1.9640601 @ -0.000028265 -0.000081402 0.000001632 -0.000041450 0.000090977 -0.000024055 -0.000040587 0.000038209 -0.000041125 0.000005448 0.000013680 0.000008422 -0.000002439 0.000002793 -0.000009567 0.000010322 0.000013834 -0.000015500 0.000025888 -0.000084509 -0.000069168 0.000008855 -0.000002506 -0.000005037 0.000010589 -0.000023015 -0.000067280 -0.000031929 0.000054920 0.000064534 -0.000024656 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-0.000008289 0.000007512 -0.000006495 0.000004195 -0.000004326 0.000003058 0.000004338 -0.000014745 -0.000002899 0.000013813 -0.000007194 0.000002211 -0.000002672 0.000004560 0.000004473 0.000000616 0.000003435 -0.000000088 0.000001814 0.000007764 0.000003227 0.000002449 -0.000002203 0.000012527 0.000005688 -0.000000158 0.000007862 0.000012158 -0.000001780 0.000000673 -0.000029310 0.000009159 0.000014932 0.000005913 -0.000027058 -0.000006685 -0.000006302 -0.000000757 -0.000016682 0.000001870 0.000000374 0.000000183 0.000000110 -0.000005565 -0.000003303 0.000001258 -0.000003402 -0.000006486 -0.000004287 0.000005441 -0.000003212 -0.000002446 -0.000004031 -0.000003295 -0.000001287 0.000002864 -0.000002971 374.2417999999997 AuxInfo=1/0/N:19,20,21,22,29,27,28,25,26,11,12,23,16,17,24,9,15,13,14,18,10,8,7,6,5,3,4,2,1/E:(2,3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.2,15.3,17.3,18.3,19.3,22.1,25.1,26.1,27.1/rA:56OOO1O1O1NNN1CCCCC3C3C3C2CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s9;s9;s6s11;s1s3s9;s2s4s10;s5s6;s8s10;s7s15;s1;s17;s18;s18;s18;s2;s23;s24;s24;s25;s26;s27s28;s9;s11;s11;s12;s12;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s7;s7;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000131498 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C21H27N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 374.2417999999997 0 1 AuxInfo=1/0/N:19,20,21,22,29,27,28,25,26,11,12,23,16,17,24,9,15,13,14,18,10,8,7,6,5,3,4,2,1/E:(2,3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.2,15.3,17.3,18.3,19.3,22.1,25.1,26.1,27.1/rA:56OOO1O1O1NNN1CCCCC3C3C3C2CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s9;s9;s6s11;s1s3s9;s2s4s10;s5s6;s8s10;s7s15;s1;s17;s18;s18;s18;s2;s23;s24;s24;s25;s26;s27s28;s9;s11;s11;s12;s12;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s7;s7;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27090.inp" -scrdir="/scratch/" chk=000131498-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000131498 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000266 0.000079 0.071843 0.023062 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.434118e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2952.2792290560 344 804 344 107 107 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 56 56 56 1.00e+00 60 F C21H27N3O5 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 0 374.2417999999997 AuxInfo=1/0/N:19,20,21,22,29,27,28,25,26,11,12,23,16,17,24,9,15,13,14,18,10,8,7,6,5,3,4,2,1/E:(2,3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.2,15.3,17.3,18.3,19.3,22.1,25.1,26.1,27.1/rA:56OOO1O1O1NNN1CCCCC3C3C3C2CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s9;s9;s6s11;s1s3s9;s2s4s10;s5s6;s8s10;s7s15;s1;s17;s18;s18;s18;s2;s23;s24;s24;s25;s26;s27s28;s9;s11;s11;s12;s12;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s7;s7;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1829715 0.1446069 0.0953463 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= 26106 NPrTT= 133045 LenC2= 22100 LenP2D= 66501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 1.03D-03 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 325 325 325 326 328 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1354.40772653897 -1354.00875260023 0.398973938743 -1354.74944873451 -0.740696134277 -1354.93328437047 -0.183835635964 -1355.06212131635 -0.128836945881 -1355.07352867175 -0.011407355402 -1355.07545471347 -0.001926041720 -1355.07589853061 -0.000443817134 -1355.07592818579 -0.000029655183 -1355.07594050487 -0.000012319077 -1355.07589014750 0.000050357370 -1355.07590084108 -0.000010693582 -1355.07589602052 0.000004820558 -1355.07590149069 -0.000005470172 -1355.07590173835 -0.000000247661 -1355.07590174190 -0.000000003547 -1355.07590174284 -0.000000000940 -1355.07590174295 -0.000000000112 -1355.07590174293 0.000000000023 -1355.07590174 19 1.348499047460e+03 -9.066382238020e+03 3.410528059761e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 378370 IEndB= 378370 NGot= 939524096 MDV= 939281047 LenX= 939281047 LenY= 939162270 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523188 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 171 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 3.83D+02 6.67D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 1.71D+02 2.88D+00. 168 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 7.24D-01 6.11D-02. 168 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 3.93D-04 2.16D-03. 106 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 6.00D-08 4.00D-05. 10 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 7.79D-12 2.71D-07. 3 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 2.46D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 791 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.230 17.723 260.465 3.483 27.214 208.295 481.015 57.863 442.206 9.295 79.363 407.688 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14257.700S 2017-07-16T13:23:03.000+02:00 -18.82146 -18.81270 -18.77615 -18.77417 -18.74540 -14.05510 -14.01460 -13.96717 -10.04712 -10.04527 -10.01936 -10.00714 -9.98132 -9.96596 -9.96079 -9.95721 -9.94739 -9.94684 -9.92703 -9.92523 -9.91643 -9.91540 -9.91509 -9.91319 -9.90880 -9.89492 -9.89417 -9.89052 -9.88514 -1.02535 -1.01529 -0.96429 -0.94858 -0.94171 -0.89171 -0.83335 -0.80427 -0.78697 -0.76874 -0.74277 -0.73424 -0.71293 -0.68203 -0.67609 -0.65130 -0.63833 -0.63236 -0.62804 -0.59425 -0.58866 -0.56656 -0.55597 -0.55366 -0.53366 -0.52775 -0.49807 -0.48124 -0.47122 -0.46495 -0.45690 -0.44916 -0.44410 -0.43911 -0.42895 -0.42452 -0.41819 -0.41035 -0.40788 -0.40743 -0.40333 -0.39596 -0.39178 -0.38944 -0.38201 -0.37820 -0.37464 -0.37045 -0.36740 -0.36091 -0.35576 -0.35384 -0.34736 -0.34106 -0.33838 -0.33694 -0.33201 -0.32557 -0.32228 -0.31888 -0.31533 -0.31233 -0.31046 -0.30885 -0.30447 -0.30012 -0.29678 -0.29414 -0.28749 -0.27151 -0.26718 -0.25580 -0.23873 -0.23470 -0.23055 -0.22104 -0.21722 -0.17287 -0.07186 -0.06272 -0.05532 -0.04520 -0.04025 -0.02201 -0.00708 0.03497 0.03994 0.05974 0.06652 0.07050 0.07681 0.08347 0.08639 0.09014 0.09436 0.09993 0.10604 0.11164 0.11404 0.11616 0.11853 0.12276 0.12600 0.12923 0.13197 0.13309 0.13563 0.14175 0.14396 0.14996 0.15193 0.15274 0.15926 0.16137 0.16405 0.16639 0.16862 0.17054 0.17434 0.17979 0.18220 0.18545 0.18937 0.19424 0.19762 0.20143 0.20561 0.20935 0.21380 0.21973 0.22547 0.23112 0.23587 0.23810 0.24570 0.25590 0.26116 0.26726 0.27025 0.27173 0.27226 0.27846 0.28293 0.28427 0.28890 0.29206 0.29760 0.30001 0.30646 0.31272 0.31949 0.32155 0.33362 0.33501 0.33912 0.34246 0.34673 0.35622 0.35920 0.35999 0.36286 0.36858 0.37122 0.37716 0.37794 0.38097 0.38331 0.38823 0.39549 0.40002 0.40469 0.40885 0.41205 0.42002 0.42235 0.42757 0.43058 0.43531 0.44375 0.44826 0.45723 0.45908 0.46680 0.47269 0.48404 0.48985 0.49506 0.49775 0.50245 0.50636 0.51304 0.51563 0.52109 0.54818 0.54871 0.55950 0.57298 0.57885 0.59816 0.60455 0.60866 0.61485 0.62139 0.62883 0.63242 0.63643 0.64435 0.65963 0.67468 0.68842 0.70220 0.71351 0.73042 0.74983 0.75736 0.77246 0.78688 0.79043 0.80637 0.81575 0.83020 0.83495 0.84994 0.86256 0.87496 0.88507 0.89904 0.89959 0.90301 0.91408 0.92087 0.92721 0.93987 0.94663 0.95008 0.96123 0.96228 0.96792 0.98573 0.98627 0.99893 1.00812 1.02097 1.02727 1.03504 1.04982 1.06012 1.06693 1.06995 1.08289 1.09338 1.09800 1.10435 1.11953 1.12361 1.12805 1.13393 1.13969 1.15534 1.16624 1.17482 1.18852 1.19942 1.21537 1.22497 1.23210 1.24595 1.25593 1.26586 1.27836 1.28852 1.31513 1.32287 1.35409 1.36379 1.40545 1.42894 1.45117 1.51206 1.52997 1.59824 1.71731 1.76999 1.80015 1.81448 1.86172 22.30223 22.35535 22.44072 22.47787 22.49453 22.51407 22.52784 22.54925 22.57086 22.59330 22.59931 22.62242 22.62792 22.62935 22.64042 22.64814 22.65314 22.65490 22.67104 22.68232 22.77613 31.49230 31.49642 31.56207 41.51018 41.54006 41.58079 41.58516 41.59647 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 56 O O O O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.272012 -0.266014 -0.266237 -0.215959 -0.266951 -0.227159 -0.599458 -0.001129 -0.321399 0.230315 -0.509223 -0.397576 0.250913 0.275566 0.247835 -0.137323 -0.185325 0.325648 -0.690180 -0.707788 -0.699886 -0.707526 -0.436434 0.491427 -0.400445 -0.436165 -0.232544 -0.223773 -0.236353 0.306838 0.283043 0.244172 0.241979 0.242291 0.238989 0.218728 0.216531 0.236961 0.221274 0.258918 0.217909 0.224841 0.248406 0.204218 0.248362 0.260982 0.210344 0.267038 0.312080 0.232660 0.256483 0.296379 0.234522 0.231210 0.229407 0.230591 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 28 29 O O O O O N N N C C C C C C C C C C C C C C C C C C C C C -0.272012 -0.266014 -0.266237 -0.215959 -0.266951 -0.227159 -0.020340 -0.001129 -0.014561 0.230315 0.017992 0.086693 0.250913 0.275566 0.247835 -0.137323 0.053665 0.325648 -0.017960 -0.009688 -0.022421 0.012162 0.052709 0.491427 -0.104066 -0.201643 -0.001334 0.005634 -0.005761 0.00000 7.03961466e-01 1.98136502e+00 1.90306214e+00 2.97229865e+02 1.77230782e+01 2.60464618e+02 3.48270421e+00 2.72136953e+01 2.08294897e+02 -14.2968 -8.9660 -4.7124 -0.0010 -0.0009 -0.0006 1.4892 17.3105 24.4757 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.8061 17.1937 24.3039 35.7774 37.4028 45.5601 48.7823 59.4754 71.5779 76.3752 100.3817 114.6186 117.9279 127.6371 129.0259 140.2364 166.3777 170.5215 178.8992 198.5773 208.1766 226.8182 232.0017 242.6225 244.4588 250.1270 274.5218 279.7111 283.8625 298.3235 305.0723 319.5095 324.3729 339.4481 369.8194 382.9500 405.4270 405.8721 430.1553 440.7033 441.9607 453.9380 486.9869 506.9989 510.9486 535.5228 574.3953 592.0480 602.1436 616.2728 654.1655 679.8896 689.4071 707.9510 709.1583 724.8968 733.1140 755.2628 758.6098 796.3802 802.5928 833.3471 852.0318 865.0745 876.5937 894.1131 914.9578 920.5666 924.2082 931.0281 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