Gaussian 09 GINC-KIMIK2062 CBGUSER 000125555 EM64L-G09RevD.01 2-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 322.25159999999977 0 1 AuxInfo=1/0/N:25,22,21,26,23,24,8,9,19,20,6,7,16,14,12,17,15,13,11,4,10,5,18,3,2,1/E:(5,6)(9,10)/CRV:1.3,4.3,5.3,6.3,9.3,10.3,13.3,16.3,17.3,18.3,23.3,25.1/rA:57OO1NCCCCCCCCCC3CC3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s3;;s10s11;s4;s11;s10;s14s15;s11;s1s2s3;s13;s13;s15;s17;s19;s20;s17;s23s24;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s14;s14;s3;s16;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16246.inp" -scrdir="/scratch/" chk=000125555.chk nprocshared=4 mem=3GB #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 000125555 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 16 16 14 12 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 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 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 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 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 R58 R59 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 14 15 15 16 17 17 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 5 18 18 10 18 43 5 6 13 27 7 28 8 29 30 9 31 32 9 33 34 35 36 12 15 37 12 14 17 38 39 40 19 20 16 41 42 16 21 44 22 25 23 45 24 46 47 48 49 50 51 52 26 53 26 54 55 56 57 1.4274 1.3665 1.2266 1.4455 1.3787 1.0163 1.5428 1.5396 1.5219 1.1003 1.5311 1.0956 1.5266 1.0971 1.098 1.5232 1.0952 1.0984 1.5247 1.0957 1.0969 1.0958 1.0969 1.5366 1.5112 1.0976 1.5361 1.5377 1.4994 1.0993 1.098 1.0987 1.3915 1.3915 1.501 1.0976 1.0965 1.3448 1.503 1.087 1.5 1.3412 1.3949 1.0865 1.3949 1.0835 1.0949 1.0946 1.0951 1.0949 1.095 1.0951 1.3947 1.086 1.395 1.0862 1.0853 1.0844 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|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 5 10 10 18 5 5 5 6 6 13 1 1 1 4 4 7 4 4 4 8 8 29 5 5 5 9 9 31 6 6 6 9 9 33 7 7 7 8 8 35 3 3 3 12 12 15 12 12 12 14 14 17 10 10 10 11 11 39 4 4 19 11 11 11 16 16 41 10 10 16 14 14 15 11 11 22 1 1 2 13 13 23 13 13 24 15 15 15 47 47 48 17 17 17 50 50 51 19 19 26 20 20 26 17 17 55 23 23 24 1 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 18 18 43 43 6 13 27 13 27 27 4 7 28 7 28 28 8 29 30 29 30 30 9 31 32 31 32 32 9 33 34 33 34 34 8 35 36 35 36 36 12 15 37 15 37 37 14 17 38 17 38 38 11 39 40 39 40 40 19 20 20 16 41 42 41 42 42 16 21 21 15 44 44 22 25 25 2 3 3 23 45 45 24 46 46 47 48 49 48 49 49 50 51 52 51 52 52 26 53 53 26 54 54 55 56 56 24 57 57 115.8493 123.699 118.7779 117.4907 111.2552 112.3839 106.8869 110.7543 108.3939 106.9152 109.0375 108.3784 109.4748 111.4832 111.3198 107.079 111.786 110.1668 110.0058 109.1419 109.1615 106.4264 112.0904 111.7485 109.5249 108.1446 109.6284 105.4772 111.4517 109.6021 109.4925 109.6354 109.5764 106.9772 111.3383 109.6754 109.5645 109.5771 109.5988 106.9864 110.6656 108.4526 107.8762 113.4176 107.2586 109.0181 110.2853 111.1876 107.7677 110.8544 107.7568 108.8642 111.681 110.3087 107.9153 110.2604 110.0358 106.4791 119.747 119.7605 120.4925 113.7027 108.7804 112.1198 108.5805 106.9709 106.3839 121.7789 116.8079 121.3924 124.0496 116.221 119.7288 116.163 121.9188 121.9182 124.5847 109.6618 125.7535 119.7558 120.9286 119.3154 119.7487 123.0869 117.1355 110.2521 110.5709 112.136 108.5234 107.6235 107.6017 110.3228 110.3106 112.12 108.6051 107.6851 107.6752 120.0002 120.0056 119.9942 119.999 120.048 119.9515 121.002 122.2962 116.7016 120.0038 120.0032 119.9929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 18 18 18 5 5 18 18 18 43 43 43 10 10 43 43 6 6 6 13 13 13 27 27 27 5 5 5 13 13 13 27 27 27 5 5 6 6 27 27 1 1 1 4 4 4 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 3 3 3 15 15 15 37 37 37 3 3 12 12 37 37 14 14 14 17 17 17 38 38 38 12 12 12 17 17 17 38 38 38 12 12 14 14 38 38 4 4 20 20 4 4 19 19 11 11 41 41 42 42 10 10 21 21 10 10 10 16 16 16 11 11 11 25 25 25 11 11 22 22 13 13 45 45 13 13 46 46 19 19 53 53 20 20 54 54 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 5 5 5 18 18 10 10 10 10 10 10 18 18 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 19 19 19 19 20 20 20 20 16 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 4 7 28 2 3 12 15 37 12 15 37 1 2 1 2 1 7 28 1 7 28 1 7 28 8 29 30 8 29 30 8 29 30 19 20 19 20 19 20 9 31 32 9 31 32 9 31 32 9 33 34 9 33 34 9 33 34 8 35 36 8 35 36 8 35 36 7 35 36 7 35 36 7 35 36 11 39 40 11 39 40 11 39 40 16 21 16 21 16 21 10 39 40 10 39 40 10 39 40 16 41 42 16 41 42 16 41 42 22 25 22 25 22 25 23 45 23 45 24 46 24 46 15 44 15 44 15 44 14 44 14 44 47 48 49 47 48 49 50 51 52 50 51 52 55 56 55 56 26 53 26 53 26 54 26 54 24 57 24 57 23 57 23 57 179.693 -58.7812 57.6897 -29.9986 150.0016 -87.2393 147.7563 29.8144 90.6344 -34.37 -152.3119 -179.9988 0.0013 2.1021 -177.8978 172.539 52.9192 -66.5798 -62.6124 177.7678 58.2688 54.3798 -65.24 175.2611 -53.7897 -175.3225 67.6566 -179.548 58.9192 -58.1017 63.4568 -58.076 -175.0969 144.9 -35.1245 -89.9766 89.9988 27.9247 -152.0999 -174.0098 64.4056 -52.1008 -54.0006 -175.5851 67.9084 67.9822 -53.6023 -170.1088 55.1948 176.7412 -66.203 177.3174 -61.1362 55.9195 -66.738 54.8084 171.8641 55.2211 176.6692 -66.1793 178.8507 -59.7012 57.4502 -66.6287 54.8194 171.9708 -55.5789 -177.0843 65.8016 -177.106 61.3886 -55.7255 65.7701 -55.7352 -172.8494 -78.3464 44.643 160.589 43.795 166.7843 -77.2696 164.2201 -72.7905 43.1555 109.2929 -72.3465 -14.0708 164.2898 -133.4945 44.8661 -58.0025 178.9807 61.8215 178.6084 55.5915 -61.5677 59.3763 -63.6405 179.2002 42.1614 163.2825 -79.342 165.7441 -73.1348 44.2407 -75.2242 45.897 163.2724 -118.5995 61.3766 118.3374 -61.6865 -0.0249 179.9512 179.9957 0.1285 0.0204 -179.8468 -179.982 -1.9944 -0.0067 177.9809 -13.2034 167.0669 -134.4362 45.8341 111.1252 -68.6045 -1.5397 178.1811 -179.8255 -0.1047 -57.9572 62.0533 -177.8567 120.4102 -119.5794 0.5107 -60.0358 59.9548 179.949 119.9881 -120.0213 -0.0271 179.9899 -0.1598 -0.0353 179.8149 -0.023 -179.9436 179.8463 -0.0743 -0.0044 179.5556 -178.1098 1.4501 0.012 -179.8764 179.9326 0.0442 0.0017 179.8901 -179.5587 0.3297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 342 342 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 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23871 NPrTT= 119955 LenC2= 19801 LenP2D= 59612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 8.98D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 60 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00178 0.00227 0.00320 0.00382 0.00541 0.00542 0.00583 0.00604 0.00644 0.00702 0.01101 0.01204 0.01249 0.01623 0.01689 0.01727 0.01771 0.01950 0.02049 0.02150 0.02158 0.02166 0.02170 0.02174 0.02197 0.02246 0.02350 0.02722 0.02886 0.03073 0.03401 0.03593 0.03850 0.04029 0.04165 0.04220 0.04376 0.04600 0.04810 0.04893 0.04925 0.04969 0.05174 0.05231 0.05489 0.05548 0.05748 0.05755 0.06066 0.06167 0.06475 0.06792 0.07029 0.07071 0.07235 0.07268 0.07539 0.07936 0.08031 0.08107 0.08135 0.08238 0.08482 0.08707 0.08975 0.09526 0.10344 0.11691 0.12049 0.14425 0.14736 0.15072 0.15332 0.15563 0.15878 0.15912 0.15955 0.15962 0.15990 0.15996 0.16005 0.16008 0.16019 0.16058 0.16067 0.16166 0.16281 0.16404 0.17068 0.18443 0.18934 0.20409 0.21096 0.21935 0.21948 0.21998 0.23136 0.23513 0.23928 0.24805 0.25083 0.25595 0.26173 0.26782 0.27292 0.27576 0.27800 0.28101 0.28394 0.29030 0.29441 0.29525 0.30149 0.30792 0.31107 0.31454 0.32150 0.32723 0.33412 0.33737 0.33831 0.33860 0.33912 0.33923 0.33975 0.34007 0.34014 0.34027 0.34052 0.34110 0.34149 0.34167 0.34222 0.34232 0.34250 0.34277 0.34393 0.34495 0.34672 0.35110 0.35128 0.35209 0.35234 0.35268 0.35280 0.35343 0.35487 0.35695 0.36470 0.37680 0.39340 0.42172 0.42585 0.43383 0.44977 0.46125 0.46556 0.46943 0.48100 0.48500 0.52900 0.54846 0.58162 0.89247 RFO step: Lambda=-3.12619142D-08. 1 2 3 0.00119296 0.00000118 0.00000000 0.00000083 0.00000005 0.00000005 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 R58 R59 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 A104 A105 A106 A107 A108 A109 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 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 2.81907 2.66784 2.38367 2.80377 2.59600 1.92940 2.92045 2.95193 2.88833 2.09813 2.90704 2.09144 2.92169 2.09067 2.09657 2.92539 2.08965 2.09431 2.92250 2.09194 2.09688 2.09091 2.09643 2.93029 2.89033 2.09285 2.94054 2.91963 2.89367 2.10495 2.08719 2.09392 2.68064 2.68316 2.86893 2.09336 2.09914 2.57482 2.86504 2.07882 2.87374 2.57142 2.67010 2.07436 2.67003 2.07077 2.09418 2.09188 2.08595 2.09444 2.09109 2.08541 2.67201 2.07152 2.67276 2.07136 2.07194 2.06928 2.07124 2.03499 2.13019 2.08761 2.06037 1.89717 1.99717 1.86825 1.93065 1.87711 1.88893 1.88835 1.88806 1.87629 1.95709 1.93788 1.91354 1.95518 1.89995 1.89929 1.93307 1.91487 1.85865 1.93241 1.90628 1.90071 1.93294 1.91742 1.87285 1.93941 1.91778 1.90814 1.92468 1.90705 1.86521 1.93656 1.91503 1.91016 1.92974 1.90767 1.86317 1.95552 1.90912 1.83517 1.96400 1.88588 1.90915 1.88779 1.95143 1.86399 2.01116 1.87877 1.86382 1.94674 1.89530 1.90222 1.94906 1.89498 1.87365 2.08694 2.13089 2.06375 1.96181 1.92328 1.91535 1.92054 1.89285 1.84619 2.10833 2.03028 2.14449 2.18018 2.03298 2.06980 2.00857 2.16243 2.11217 2.17846 1.90727 2.19739 2.11560 2.07921 2.08837 2.10757 2.09867 2.07676 1.93623 1.94051 1.95044 1.85765 1.88578 1.88972 1.93199 1.95558 1.94906 1.85173 1.88568 1.88567 2.09450 2.09308 2.09561 2.10182 2.08712 2.09424 2.11210 2.14426 2.02679 2.08311 2.09980 2.10027 2.11513 -2.04414 0.02100 0.06421 -3.08844 -1.56164 2.53119 0.48263 1.47037 -0.71999 -2.76855 3.08759 -0.06521 0.05394 -3.09885 3.07805 0.99723 -1.15007 -1.03747 -3.11828 1.01760 1.05529 -1.02552 3.11036 -0.97738 -3.12118 1.14298 3.09918 0.95538 -1.06365 1.03966 -1.10414 -3.12317 2.45083 -0.75274 -1.68262 1.39699 0.36966 -2.83391 -3.09110 1.05913 -0.98111 -1.01012 3.14011 1.09987 1.15085 -0.98211 -3.02235 0.97390 3.10887 -1.13245 3.09883 -1.04939 0.99247 -1.13747 0.99750 3.03936 0.97038 3.10796 -1.13625 3.08768 -1.05793 0.98104 -1.12966 1.00791 3.04689 -0.95623 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0.00002 -0.00002 0.00002 -0.00020 -0.00016 0.00004 0.00002 0.00006 0.00004 -0.00004 -0.00002 -0.00008 -0.00006 0.00004 0.00002 0.00002 0.00004 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00002 0.00001 -0.00001 -0.00002 0.00005 0.00002 -0.00004 -0.00001 0.00001 -0.00003 -0.00003 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00006 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00017 0.00005 0.00008 -0.00007 0.00006 0.00001 -0.00004 0.00001 0.00004 0.00006 0.00002 -0.00005 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00004 -0.00001 -0.00004 0.00003 -0.00001 -0.00001 -0.00007 0.00017 0.00005 -0.00003 -0.00004 -0.00007 0.00003 -0.00006 -0.00007 0.00009 0.00004 -0.00004 0.00000 -0.00002 0.00002 0.00006 -0.00001 -0.00006 -0.00009 0.00010 0.00000 -0.00007 0.00003 0.00004 0.00003 -0.00005 0.00001 0.00018 -0.00008 -0.00009 0.00000 0.00004 -0.00005 -0.00001 -0.00002 0.00004 0.00000 -0.00007 0.00007 0.00000 -0.00005 0.00003 0.00000 -0.00002 0.00004 0.00015 0.00006 -0.00007 -0.00005 -0.00002 -0.00007 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00017 0.00020 0.00017 -0.00114 -0.00118 0.00114 0.00108 0.00112 0.00063 0.00058 0.00062 -0.00040 -0.00044 0.00010 0.00006 0.00016 0.00010 0.00013 0.00009 0.00003 0.00006 0.00018 0.00012 0.00016 -0.00005 -0.00006 -0.00003 -0.00004 -0.00005 -0.00002 -0.00007 -0.00008 -0.00005 0.00029 0.00027 0.00020 0.00018 0.00021 0.00019 -0.00020 -0.00019 -0.00020 -0.00011 -0.00010 -0.00012 -0.00014 -0.00013 -0.00015 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00003 0.00004 0.00003 0.00004 0.00004 0.00004 0.00002 0.00002 0.00002 0.00003 0.00003 0.00002 0.00002 0.00011 -0.00001 0.00005 0.00014 0.00002 0.00005 0.00014 0.00002 0.00015 -0.00008 0.00009 -0.00014 0.00009 -0.00014 0.00000 -0.00001 -0.00005 -0.00002 -0.00003 -0.00007 -0.00006 -0.00006 -0.00010 -0.00009 -0.00017 -0.00021 0.00005 -0.00004 -0.00007 -0.00009 -0.00017 -0.00021 0.00194 0.00233 0.00193 0.00232 0.00204 0.00244 -0.00012 -0.00012 -0.00009 -0.00010 0.00014 0.00027 0.00012 0.00025 0.00017 0.00017 0.00021 0.00020 0.00020 0.00020 -0.00020 -0.00020 0.00004 0.00005 -0.00118 -0.00121 -0.00117 -0.00141 -0.00144 -0.00140 0.00159 0.00166 0.00156 0.00121 0.00128 0.00118 -0.00037 -0.00046 0.00004 -0.00005 -0.00001 0.00001 0.00000 0.00002 -0.00004 -0.00002 -0.00018 -0.00015 0.00008 0.00004 0.00007 0.00003 -0.00006 -0.00002 -0.00008 -0.00004 2.81912 2.66786 2.38370 2.80382 2.59602 1.92940 2.92044 2.95193 2.88832 2.09813 2.90706 2.09142 2.92168 2.09066 2.09657 2.92537 2.08966 2.09430 2.92250 2.09193 2.09689 2.09090 2.09644 2.93023 2.89031 2.09287 2.94053 2.91962 2.89373 2.10497 2.08715 2.09391 2.68065 2.68314 2.86890 2.09338 2.09915 2.57481 2.86502 2.07883 2.87379 2.57142 2.67007 2.07436 2.67003 2.07077 2.09419 2.09187 2.08594 2.09445 2.09109 2.08539 2.67202 2.07152 2.67275 2.07136 2.07194 2.06928 2.07124 2.03488 2.13002 2.08766 2.06045 1.89710 1.99722 1.86826 1.93061 1.87711 1.88897 1.88841 1.88809 1.87624 1.95708 1.93788 1.91353 1.95520 1.89995 1.89927 1.93306 1.91489 1.85863 1.93239 1.90627 1.90070 1.93294 1.91743 1.87287 1.93942 1.91779 1.90813 1.92467 1.90705 1.86521 1.93654 1.91503 1.91016 1.92976 1.90767 1.86316 1.95556 1.90911 1.83513 1.96403 1.88587 1.90914 1.88772 1.95159 1.86404 2.01113 1.87873 1.86375 1.94678 1.89524 1.90214 1.94915 1.89503 1.87362 2.08694 2.13087 2.06377 1.96187 1.92327 1.91529 1.92045 1.89295 1.84620 2.10826 2.03031 2.14453 2.18021 2.03293 2.06981 2.00874 2.16235 2.11208 2.17847 1.90732 2.19734 2.11559 2.07919 2.08841 2.10756 2.09860 2.07682 1.93623 1.94046 1.95047 1.85765 1.88575 1.88976 1.93214 1.95564 1.94899 1.85168 1.88566 1.88560 2.09449 2.09308 2.09561 2.10181 2.08713 2.09425 2.11211 2.14429 2.02676 2.08312 2.09979 2.10027 2.11530 -2.04394 0.02117 0.06307 -3.08962 -1.56050 2.53228 0.48375 1.47100 -0.71941 -2.76793 3.08719 -0.06565 0.05404 -3.09879 3.07820 0.99733 -1.14994 -1.03738 -3.11825 1.01767 1.05547 -1.02540 3.11051 -0.97743 -3.12123 1.14295 3.09914 0.95534 -1.06366 1.03959 -1.10422 -3.12322 2.45112 -0.75247 -1.68242 1.39717 0.36988 -2.83372 -3.09129 1.05895 -0.98131 -1.01023 3.14001 1.09975 1.15071 -0.98224 -3.02250 0.97391 3.10888 -1.13245 3.09884 -1.04937 0.99249 -1.13747 0.99751 3.03937 0.97040 3.10798 -1.13623 3.08768 -1.05792 0.98105 -1.12964 1.00795 3.04692 -0.95619 -3.08520 1.15192 -3.08717 1.06700 -0.97906 1.15080 -0.97821 -3.02428 -1.36107 0.79420 2.83001 0.79888 2.95415 -1.29323 2.90854 -1.21937 0.81644 1.94341 -1.21142 -0.24210 2.88625 -2.33838 0.78998 -1.09519 3.06363 1.00111 2.95546 0.83109 -1.23143 0.92257 -1.20179 3.01887 0.81872 2.96767 -1.28933 3.01677 -1.11747 0.90872 -1.18942 0.95953 2.98571 -1.31962 1.82681 2.79872 -0.33803 0.71344 -2.42332 3.07538 -0.06758 -0.00658 3.13364 -3.07550 0.08766 0.00488 -3.11514 -0.29763 2.86748 -2.44816 0.71695 1.82322 -1.29486 -0.01012 3.10750 -3.13759 -0.01997 -1.10144 0.96221 3.07601 2.02662 -2.19292 -0.07912 -1.11245 0.95082 3.06893 2.02446 -2.19546 -0.07735 -3.12950 0.01998 0.01720 -3.11650 0.00213 -3.14088 -3.13808 0.00210 0.00125 -3.13860 3.12154 -0.01831 0.00411 -3.14096 -3.13606 0.00205 -0.00579 3.13929 3.13405 -0.00406 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.009150 0.001193 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.096506e-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 R58 R59 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 14 15 15 16 17 17 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 5 18 18 10 18 43 5 6 13 27 7 28 8 29 30 9 31 32 9 33 34 35 36 12 15 37 12 14 17 38 39 40 19 20 16 41 42 16 21 44 22 25 23 45 24 46 47 48 49 50 51 52 26 53 26 54 55 56 57 1.4918 1.4118 1.2614 1.4837 1.3737 1.021 1.5454 1.5621 1.5284 1.1103 1.5383 1.1067 1.5461 1.1063 1.1095 1.5481 1.1058 1.1083 1.5465 1.107 1.1096 1.1065 1.1094 1.5506 1.5295 1.1075 1.5561 1.545 1.5313 1.1139 1.1045 1.1081 1.4185 1.4199 1.5182 1.1078 1.1108 1.3625 1.5161 1.1001 1.5207 1.3607 1.413 1.0977 1.4129 1.0958 1.1082 1.107 1.1038 1.1083 1.1066 1.1036 1.414 1.0962 1.4144 1.0961 1.0964 1.095 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 5 10 10 18 5 5 5 6 6 13 1 1 1 4 4 7 4 4 4 8 8 29 5 5 5 9 9 31 6 6 6 9 9 33 7 7 7 8 8 35 3 3 3 12 12 15 12 12 12 14 14 17 10 10 10 11 11 39 4 4 19 11 11 11 16 16 41 10 10 16 14 14 15 11 11 22 1 1 2 13 13 23 13 13 24 15 15 15 47 47 48 17 17 17 50 50 51 19 19 26 20 20 26 17 17 55 23 23 24 1 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 18 18 43 43 6 13 27 13 27 27 4 7 28 7 28 28 8 29 30 29 30 30 9 31 32 31 32 32 9 33 34 33 34 34 8 35 36 35 36 36 12 15 37 15 37 37 14 17 38 17 38 38 11 39 40 39 40 40 19 20 20 16 41 42 41 42 42 16 21 21 15 44 44 22 25 25 2 3 3 23 45 45 24 46 46 47 48 49 48 49 49 50 51 52 51 52 52 26 53 53 26 54 54 55 56 56 24 57 57 116.5966 122.0509 119.611 118.0507 108.6998 114.4293 107.0428 110.6178 107.5504 108.2277 108.1943 108.1779 107.5034 112.1329 111.0324 109.638 112.0237 108.8593 108.8213 110.7567 109.7142 106.4928 110.7188 109.2217 108.9026 110.7491 109.8601 107.3064 111.1199 109.8804 109.3283 110.276 109.266 106.8687 110.9566 109.7233 109.4439 110.5657 109.3015 106.7515 112.043 109.3847 105.1475 112.5291 108.0527 109.3862 108.1623 111.8085 106.7988 115.2311 107.6455 106.7892 111.5402 108.5929 108.989 111.6729 108.5744 107.3525 119.5731 122.0908 118.2441 112.4036 110.1956 109.7413 110.0389 108.4525 105.7791 120.7985 116.3267 122.8703 124.915 116.481 118.5908 115.0825 123.8984 121.0187 124.8166 109.2787 125.9013 121.215 119.1299 119.655 120.7546 120.2448 118.9893 110.938 111.1831 111.7522 106.4355 108.0471 108.2727 110.6949 112.0465 111.6732 106.0963 108.0414 108.041 120.0058 119.9245 120.0696 120.4254 119.5834 119.9911 121.0147 122.8572 116.1266 119.3535 120.3098 120.3363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 18 18 18 5 5 18 18 18 43 43 43 10 10 43 43 6 6 6 13 13 13 27 27 27 5 5 5 13 13 13 27 27 27 5 5 6 6 27 27 1 1 1 4 4 4 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 3 3 3 15 15 15 37 37 37 3 3 12 12 37 37 14 14 14 17 17 17 38 38 38 12 12 12 17 17 17 38 38 38 12 12 14 14 38 38 4 4 20 20 4 4 19 19 11 11 41 41 42 42 10 10 21 21 10 10 10 16 16 16 11 11 11 25 25 25 11 11 22 22 13 13 45 45 13 13 46 46 19 19 53 53 20 20 54 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 5 5 5 18 18 10 10 10 10 10 10 18 18 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 19 19 19 19 20 20 20 20 16 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 4 7 28 2 3 12 15 37 12 15 37 1 2 1 2 1 7 28 1 7 28 1 7 28 8 29 30 8 29 30 8 29 30 19 20 19 20 19 20 9 31 32 9 31 32 9 31 32 9 33 34 9 33 34 9 33 34 8 35 36 8 35 36 8 35 36 7 35 36 7 35 36 7 35 36 11 39 40 11 39 40 11 39 40 16 21 16 21 16 21 10 39 40 10 39 40 10 39 40 16 41 42 16 41 42 16 41 42 22 25 22 25 22 25 23 45 23 45 24 46 24 46 15 44 15 44 15 44 14 44 14 44 47 48 49 47 48 49 50 51 52 50 51 52 55 56 55 56 26 53 26 53 26 54 26 54 24 57 24 57 23 57 23 121.1883 -117.1207 1.2032 3.6791 -176.9543 -89.4752 145.0266 27.6525 84.2457 -41.2524 -158.6265 176.9056 -3.7364 3.0908 -177.5511 176.359 57.1373 -65.8941 -59.4425 -178.6641 58.3044 60.4635 -58.7582 178.2104 -55.9996 -178.8303 65.4878 177.5701 54.7395 -60.9424 59.568 -63.2627 -178.9446 140.4224 -43.1289 -96.4071 80.0416 21.1802 -162.3711 -177.1068 60.6838 -56.2136 -57.8756 179.915 63.0176 65.9389 -56.2705 -173.1679 55.8006 178.1253 -64.8848 177.5497 -60.1256 56.8643 -65.1721 57.1526 174.1425 55.5988 178.0728 -65.1025 176.9109 -60.6152 56.2096 -64.725 57.7489 174.5737 -54.7877 -176.7714 65.9978 -176.8829 61.1334 -56.0973 65.9344 -56.0493 -173.2801 -77.9843 45.4983 162.1485 45.7695 169.2521 -74.0977 166.6444 -69.8729 46.7773 111.3408 -69.4044 -13.8766 165.3782 -133.9842 45.2706 -62.7497 175.5335 57.3618 169.3365 47.6198 -70.552 52.8627 -68.8541 172.9742 46.9143 170.045 -73.8613 172.8453 -64.0239 52.0698 -68.1438 54.9869 171.0807 -75.7199 104.5347 160.2445 -19.5008 40.7598 -138.9856 176.2131 -3.865 -0.3717 179.5502 -176.2209 5.0072 0.273 -178.4989 -17.0626 164.2849 -140.2812 41.0663 104.4513 -74.2012 -0.5685 178.0578 -179.7733 -1.1469 -63.0405 55.2 176.3091 116.1974 -125.5622 -4.4531 -63.8298 54.3825 175.7473 115.9235 -125.8641 -4.4993 -179.286 1.1712 0.9832 -178.5596 0.1225 -179.9593 -179.799 0.1192 0.0739 -179.8273 178.861 -1.0402 0.2308 -179.9663 -179.6872 0.1156 -0.3282 179.869 179.5725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.25159999999977 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6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 0.0322 0.7226 -2.7872 2.8795 -150.4970 -147.6776 -156.5225 1.5937 2.3557 -3.1334 1.0687 3.8881 -4.9568 1.5937 2.3557 -3.1334 8.1322 -35.3837 -22.8245 15.2339 24.5302 -12.2785 21.3459 -16.5184 -1.2240 6.7918 -12210.0149 -4237.6349 -1020.9676 -57.1957 -46.4672 -173.8264 4.7806 14.4992 7.2324 -2638.5231 -2055.8695 -880.8262 19.3966 -11.2189 -84.0770 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.25159999999977 AuxInfo=1/0/N:25,22,21,26,23,24,8,9,19,20,6,7,16,14,12,17,15,13,11,4,10,5,18,3,2,1/E:(5,6)(9,10)/CRV:1.3,4.3,5.3,6.3,9.3,10.3,13.3,16.3,17.3,18.3,23.3,25.1/rA:57OO1NCCCCCCCCCC3CC3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s3;;s10s11;s4;s11;s10;s14s15;s11;s1s2s3;s13;s13;s15;s17;s19;s20;s17;s23s24;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s14;s14;s3;s16;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2806130 0.1318599 0.0969521 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= 309 309 309 309 309 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23871 NPrTT= 119955 LenC2= 20335 LenP2D= 61636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 9.51D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 302 303 303 305 305 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1098.15742250800 -1098.25485091350 -0.097428405503 -1098.59625805016 -0.341407136660 -1097.17828645405 1.417971596112 -1098.59028145206 -1.411994998015 -1098.74876400772 -0.158482555656 -1098.74929987181 -0.000535864088 -1098.74975094598 -0.000451074176 -1098.74982305873 -0.000072112743 -1098.74983670048 -0.000013641758 -1098.74984387616 -0.000007175672 -1098.74984025615 0.000003620004 -1098.74984557424 -0.000005318087 -1098.74984570163 -0.000000127388 -1098.74984570518 -0.000000003555 -1098.74984570526 -0.000000000076 -1098.74984570529 -0.000000000031 -1098.74984571 17 1.094644694384e+03 -7.218290509801e+03 2.694253530434e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333580 IEndB= 333580 NGot= 402653184 MDV= 402440251 LenX= 402440251 LenY= 402336126 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. 1.26701032e-02 2.84274278e-01 -1.09655271e+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 8 8 7 6 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 1 1 -0.001072984 -0.021057051 -0.031032708 -0.002302414 0.013216565 0.048596319 0.020859286 -0.001371576 -0.005866151 -0.006825129 -0.008391606 0.000065787 0.025234524 0.019893595 0.006761897 0.001086718 0.003637209 0.000781394 -0.000085026 0.009418704 -0.001134941 0.004300996 0.002331039 0.000899856 0.002391720 0.003026060 -0.001062746 -0.007658594 -0.005639543 0.006708379 -0.001901834 0.008919280 0.000641110 -0.004810480 0.003917436 0.001590710 -0.007717059 0.028430369 0.001114670 0.001588638 0.004462079 -0.006133465 -0.000402799 0.010327039 0.000551711 -0.002681436 -0.008735437 -0.002245745 0.004440450 -0.010189255 -0.002790175 -0.026456690 -0.007624235 -0.028122379 0.002938981 -0.004008698 -0.008768880 0.002693426 -0.010166028 0.012096964 -0.000400220 -0.000478142 -0.001000100 -0.003176530 -0.003878938 0.002981170 0.003962347 -0.005796287 -0.009637866 -0.000314118 -0.005343726 0.008355830 -0.010544774 -0.002477546 0.007802587 0.001015648 -0.014099435 0.000912701 -0.001382407 0.004331572 -0.005450193 0.002452922 -0.003448688 0.007256983 0.002729300 -0.005273727 -0.003846536 0.001269044 -0.003330120 0.006437502 -0.005405386 -0.002918414 0.005443418 -0.000009217 -0.000525266 -0.008624711 0.007055081 0.003324331 0.000648555 -0.001716487 0.002460124 -0.007478146 -0.001356970 0.007150833 0.000970010 0.002276137 -0.001077977 0.007574972 0.003442044 0.004783522 0.004416468 0.005411083 -0.001227919 -0.003613795 0.004149131 -0.000467007 0.002329476 -0.005895638 -0.000267516 0.002332931 -0.003854535 -0.004548026 -0.005477713 -0.006483476 -0.004467793 0.005017920 0.001741043 -0.000383240 -0.003823678 -0.003630918 0.005040704 -0.005926068 -0.000086733 0.005133304 -0.005398320 -0.003654053 0.007180779 0.003505027 0.002192287 0.006229452 0.005754120 0.008499247 0.002872852 -0.000158033 -0.003625403 0.001109213 -0.004418876 0.003001270 -0.001636870 -0.008171391 0.008635284 -0.001193566 -0.000311989 -0.002998148 -0.004475249 0.002503937 0.001766127 -0.003893757 -0.005571326 -0.001236538 -0.003324451 0.005812763 -0.003941995 -0.005129632 0.003405660 -0.004001681 0.006668901 0.002597479 0.000496939 -0.007018240 0.000197626 0.048596319 0.008249132 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1098.77718519303 -1098.77720342407 -0.000018231042 -1098.77720340338 0.000000020689 -1098.77720346786 -0.000000064479 -1098.77720348590 -0.000000018045 -1098.77720348791 -0.000000002003 -1098.77720348819 -0.000000000286 -1098.77720348808 0.000000000116 -1098.77720349 8 1.093002854619e+03 -7.294331280223e+03 2.733366578339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333580 IEndB= 333580 NGot= 402653184 MDV= 402440251 LenX= 402440251 LenY= 402336126 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.785565 -18.735447 -14.020007 -10.033540 -9.948956 -9.939892 -9.908951 -9.907272 -9.907016 -9.906905 -9.904264 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15.956472 15.957142 15.957701 15.955766 15.955755 15.955970 15.954681 15.955823 15.954183 15.956659 15.957496 15.958435 15.958126 15.956738 15.956412 15.955988 15.955663 15.955583 2.402401 2.739478 1.980589 1.448821 1.439641 1.410820 1.495786 1.473452 1.520855 1.444942 1.600820 1.532341 1.593395 1.475749 1.435673 1.608872 1.459158 1.454374 1.405812 1.428051 1.538479 1.435068 1.233220 1.447998 1.444501 1.074568 1.231491 1.114688 1.244497 1.245358 1.225925 1.256677 1.153272 1.179168 1.165317 1.302032 1.311167 1.616946 1.365023 1.080453 1.262954 1.176962 1.181640 1.111660 1.239409 1.322973 1.234920 1.206299 1.516706 1.228668 1.174832 1.190422 1.324813 1.279608 1.223847 1.437021 1.222102 1.299356 1.429003 1.519504 1.382815 1.453614 1.446795 2.231542 2.109590 1.285494 1.640138 1.296674 1.329844 1.445452 1.369319 1.438306 1.511109 1.390285 2.338225 1.940541 1.310572 1.145260 1.236570 1.199308 1.468194 1.350396 1.062306 1.247163 1.148896 1.113040 1.191613 1.127738 1.162313 1.230200 1.162462 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27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13221 0.85944 0.93566 0.89232 0.98860 1.24939 1.24443 0.14813 0.44101 0.39607 1.13243 0.85926 0.96795 0.84140 1.28837 1.08110 1.04690 0.43035 0.39158 0.22238 1.15910 0.83115 0.82285 0.69656 0.96752 1.17365 0.99516 0.10669 0.46986 0.16688 1.17425 0.81392 0.71937 0.64321 0.86869 0.87606 0.90772 0.05874 0.02280 0.16956 1.17436 0.81399 0.74122 0.55408 0.74625 0.88597 0.94364 -0.00649 0.04198 0.11918 1.17426 0.81415 0.72441 0.62413 0.87652 0.87274 0.92642 0.14844 0.06987 0.23738 1.17421 0.81412 0.72090 0.63125 0.90277 0.86250 0.93136 0.13725 0.09820 0.21240 1.17425 0.81423 0.72384 0.61312 0.90431 0.87226 0.90397 0.14224 0.08521 0.16750 1.17424 0.81422 0.72314 0.61675 0.86377 0.91426 0.90430 0.06309 0.16724 0.17299 1.17427 0.81397 0.72870 0.62856 0.78932 0.92036 0.92151 0.01474 0.09495 0.12196 1.17424 0.81402 0.72172 0.61946 0.89234 0.88424 0.88202 0.11432 -0.01216 0.08178 1.17427 0.81409 0.72516 0.64023 0.91852 0.87046 0.88581 0.24260 0.11413 0.13524 1.17436 0.81385 0.75755 0.37473 0.77460 0.90899 0.92138 0.16001 -0.15513 -0.27231 1.17423 0.81413 0.72683 0.64267 0.90594 0.87582 0.91295 0.17967 0.09633 0.18479 1.17438 0.81398 0.75045 0.36161 0.86801 0.88022 0.83754 -0.00389 -0.08259 -0.02517 1.17440 0.81403 0.74724 0.55693 0.86054 0.88528 0.86023 0.16727 0.15255 0.19463 1.17445 0.81395 0.76170 0.33870 0.86418 0.89205 0.80957 -0.01322 -0.22892 0.06102 1.17439 0.81416 0.79928 0.12424 0.84981 0.79689 0.87011 0.08262 0.14174 0.10009 1.17433 0.81401 0.75159 0.53377 0.78546 0.93005 0.92798 0.24472 0.09848 0.19770 1.17432 0.81397 0.75158 0.53246 0.78213 0.93168 0.93308 0.22444 0.06175 0.17680 1.17417 0.81427 0.72491 0.72275 0.93350 0.88620 0.92863 0.24611 0.16305 0.23736 1.17418 0.81425 0.72753 0.72641 0.92732 0.89292 0.92502 0.24895 0.16918 0.23988 1.17438 0.81410 0.75503 0.51142 0.76946 0.92849 0.92778 0.23757 0.02756 0.09447 1.17438 0.81407 0.75439 0.52093 0.76545 0.93031 0.92990 0.23230 0.03537 0.11347 1.17435 0.81418 0.74502 0.60755 0.88208 0.93389 0.83718 0.19267 0.33311 0.24103 1.17437 0.81413 0.75463 0.51892 0.77560 0.94136 0.91088 0.23078 0.14811 -0.01646 0.51787 0.26579 0.52121 0.25644 0.51877 0.25906 0.51760 0.26213 0.51694 0.23202 0.51636 0.27857 0.51954 0.27267 0.51864 0.28586 0.51920 0.27344 0.51812 0.27751 0.51525 0.22165 0.52194 0.25131 0.51557 0.23229 0.51786 0.25911 0.51720 0.26332 0.51575 0.23770 0.49276 0.18399 0.52173 0.25529 0.52163 0.23926 0.52283 0.24553 0.51317 0.25979 0.51298 0.25601 0.51454 0.25657 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13236 0.85933 0.94293 0.91495 0.97174 1.28880 1.16293 0.19133 0.48410 0.37787 1.13250 0.85921 0.96992 0.86005 1.27524 1.08898 1.02276 0.44656 0.41847 0.23371 1.15913 0.83115 0.82152 0.70985 0.95013 1.19045 0.97998 0.11092 0.49185 0.15084 1.17430 0.81396 0.71957 0.65448 0.86246 0.86084 0.91105 0.03966 0.03411 0.17752 1.17446 0.81393 0.74055 0.58286 0.69889 0.90715 0.93308 -0.02295 0.06062 0.13273 1.17432 0.81416 0.72330 0.64159 0.85276 0.88938 0.90810 0.11565 0.12496 0.20109 1.17428 0.81417 0.72409 0.63159 0.87739 0.87595 0.91308 0.09856 0.14405 0.19436 1.17430 0.81425 0.72248 0.63326 0.89637 0.85253 0.90663 0.15334 0.05476 0.18860 1.17430 0.81427 0.72279 0.62780 0.85357 0.89522 0.90621 0.07681 0.13811 0.18297 1.17435 0.81397 0.72755 0.65209 0.77944 0.90816 0.90880 0.01669 0.06815 0.15229 1.17431 0.81403 0.72078 0.62192 0.88064 0.86674 0.87963 0.05071 0.02562 0.09577 1.17430 0.81410 0.72318 0.65526 0.93042 0.85152 0.87479 0.26980 0.08887 0.11581 1.17441 0.81389 0.75514 0.42591 0.78149 0.89529 0.89904 0.12854 -0.13987 -0.26438 1.17425 0.81417 0.72287 0.66326 0.88960 0.86876 0.92022 0.13649 0.08633 0.21450 1.17443 0.81401 0.75088 0.38352 0.86169 0.89247 0.80742 -0.05798 -0.12905 0.08626 1.17444 0.81405 0.74647 0.56814 0.87537 0.89479 0.81408 0.16878 0.11804 0.21720 1.17451 0.81398 0.76002 0.37409 0.90959 0.88825 0.73539 -0.14915 -0.17461 0.17321 1.17452 0.81427 0.80130 0.13806 0.83739 0.78141 0.85065 0.06766 0.15065 0.08663 1.17439 0.81402 0.75131 0.55865 0.78874 0.91057 0.91397 0.24870 0.07462 0.21640 1.17437 0.81398 0.75077 0.56183 0.78300 0.92574 0.90881 0.21078 0.11854 0.14604 1.17420 0.81430 0.72282 0.73522 0.93089 0.87352 0.92430 0.24938 0.15577 0.24388 1.17421 0.81425 0.72286 0.74799 0.89087 0.91438 0.92121 0.17979 0.22205 0.23934 1.17441 0.81414 0.75419 0.52789 0.77823 0.91796 0.90819 0.20736 0.08921 0.06652 1.17441 0.81411 0.75368 0.53802 0.77994 0.90748 0.91720 0.24715 -0.00657 0.14403 1.17439 0.81419 0.74484 0.63388 0.92646 0.92336 0.77791 0.19256 0.23979 0.31167 1.17441 0.81416 0.75394 0.53962 0.78433 0.92433 0.89564 0.21849 0.13116 0.00739 0.51424 0.27829 0.51101 0.25205 0.51439 0.26561 0.51291 0.27708 0.51308 0.27111 0.51195 0.28251 0.51424 0.28027 0.51322 0.29451 0.51466 0.27996 0.51300 0.28791 0.50981 0.23599 0.51348 0.29515 0.51357 0.24676 0.51208 0.26510 0.51202 0.26166 0.50987 0.27947 0.48989 0.18856 0.51592 0.27195 0.51687 0.25284 0.51491 0.23334 0.50766 0.26428 0.50751 0.25879 0.51088 0.26452 0.50751 0.26884 0.50838 0.24798 0.51081 0.26925 0.51657 0.25996 0.51627 0.25437 0.51338 0.27255 0.51549 0.26981 0.51591 0.25875 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 57 O O N C 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 H H -0.326350 -0.307391 -0.395801 -0.247968 -0.021314 -0.445308 -0.447536 -0.396525 -0.392050 -0.201489 -0.130155 -0.498041 0.530547 -0.490452 0.416348 -0.391367 0.494710 0.297463 -0.451377 -0.393870 -0.824279 -0.826957 -0.238104 -0.269459 -0.739058 -0.243483 0.207474 0.236943 0.219995 0.210008 0.215804 0.205534 0.205493 0.192270 0.205382 0.199084 0.254201 0.191373 0.239670 0.222820 0.226316 0.210667 0.321556 0.212125 0.230288 0.251745 0.228058 0.233705 0.224591 0.223650 0.243645 0.219934 0.223476 0.229364 0.214064 0.214699 0.225332 0.00000 1.89132426e-01 1.22915802e-01 -8.31997465e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4807 0.3124 -2.1147 2.1911 -146.4957 -151.3323 -157.7305 1.4128 -0.1889 -2.9002 5.3571 0.5205 -5.8777 1.4128 -0.1889 -2.9002 58.7889 -57.2961 -7.7522 26.6895 37.4989 -14.6804 31.7431 -22.8664 -3.8250 13.2880 -9720.2202 -4574.6858 -780.1907 -491.8577 -260.1059 -540.0835 -18.2167 -299.8605 -26.9049 -2452.1649 -1774.2759 -941.3274 2.4715 -127.9788 -214.7679 0 -1098.7772035 6.606E-9 1.049E-5 3.9829003,0.3869979,-4.3698981,1.050363,-0.1404323,-2.1561997 C01 [X(C23H31N1O2)] 0.1891324 0.1229158 -0.8319975 @ -0.000038199 -0.000007984 -0.000018128 -0.000000993 -0.000001189 0.000031750 0.000001835 0.000023032 -0.000018937 -0.000009266 -0.000023644 0.000009116 0.000038257 -0.000001182 0.000014647 -0.000007070 0.000008367 0.000004793 0.000018974 0.000009218 -0.000010813 -0.000002398 -0.000005651 0.000004894 0.000003812 -0.000002099 0.000003545 -0.000017954 -0.000030861 0.000020871 0.000006590 0.000014546 0.000012180 -0.000021297 0.000010773 -0.000017621 0.000009762 0.000001254 -0.000001119 -0.000011652 0.000027090 -0.000010669 0.000011473 0.000003334 -0.000019918 0.000006781 -0.000007184 0.000016157 -0.000032881 -0.000021866 0.000017562 0.000013576 -0.000017974 -0.000016592 -0.000001525 -0.000003059 -0.000006211 -0.000006128 -0.000022902 0.000008040 0.000006862 0.000002650 -0.000007869 -0.000003562 -0.000005971 -0.000009890 -0.000001113 0.000000515 0.000000824 -0.000002302 0.000000074 -0.000001073 0.000005448 0.000014320 -0.000006907 -0.000001949 0.000003653 -0.000003037 0.000000749 0.000004551 -0.000004944 -0.000003432 -0.000005845 0.000005123 0.000002718 -0.000005121 0.000000724 0.000004123 -0.000004378 -0.000000456 -0.000000795 -0.000002857 0.000006595 0.000005132 -0.000006547 0.000004808 0.000000186 -0.000005398 0.000002302 0.000001168 -0.000004360 -0.000000991 0.000001783 -0.000003692 0.000002070 0.000000381 -0.000003178 0.000002394 -0.000001094 0.000007409 0.000005328 -0.000000037 0.000002842 -0.000012421 0.000001177 -0.000002353 0.000001678 0.000017092 0.000009733 0.000003994 0.000001244 0.000008664 -0.000002119 0.000000970 -0.000016942 0.000008153 0.000000085 0.000006245 -0.000001437 0.000000415 0.000005913 -0.000000612 -0.000003582 0.000001851 -0.000001334 -0.000002662 0.000014838 -0.000011474 -0.000003211 0.000002637 0.000004465 0.000003441 0.000000425 0.000012217 0.000003265 0.000003937 0.000000398 0.000008211 -0.000003085 -0.000005158 0.000003587 0.000003248 0.000010554 0.000005940 0.000008451 -0.000009836 -0.000003741 0.000000752 -0.000002886 -0.000001054 -0.000003983 -0.000003372 -0.000001255 0.000006141 -0.000005322 -0.000003762 0.000014060 -0.000001070 -0.000002121 -0.000001216 -0.000002966 322.25159999999977 AuxInfo=1/0/N:25,22,21,26,23,24,8,9,19,20,6,7,16,14,12,17,15,13,11,4,10,5,18,3,2,1/E:(5,6)(9,10)/CRV:1.3,4.3,5.3,6.3,9.3,10.3,13.3,16.3,17.3,18.3,23.3,25.1/rA:57OO1NCCCCCCCCCC3CC3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s3;;s10s11;s4;s11;s10;s14s15;s11;s1s2s3;s13;s13;s15;s17;s19;s20;s17;s23s24;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s14;s14;s3;s16;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000125555 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C23H31NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.25159999999977 0 1 AuxInfo=1/0/N:25,22,21,26,23,24,8,9,19,20,6,7,16,14,12,17,15,13,11,4,10,5,18,3,2,1/E:(5,6)(9,10)/CRV:1.3,4.3,5.3,6.3,9.3,10.3,13.3,16.3,17.3,18.3,23.3,25.1/rA:57OO1NCCCCCCCCCC3CC3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s3;;s10s11;s4;s11;s10;s14s15;s11;s1s2s3;s13;s13;s15;s17;s19;s20;s17;s23s24;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s14;s14;s3;s16;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1728.inp" -scrdir="/scratch/" chk=000125555-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 000125555 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 16 16 14 12 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 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 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 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 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| 0.000383 0.000085 0.107946 0.022915 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.262212e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2369.1846897485 322 748 322 96 96 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 57 57 57 1.00e+00 60 F C23H31NO2 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 0 322.25159999999977 AuxInfo=1/0/N:25,22,21,26,23,24,8,9,19,20,6,7,16,14,12,17,15,13,11,4,10,5,18,3,2,1/E:(5,6)(9,10)/CRV:1.3,4.3,5.3,6.3,9.3,10.3,13.3,16.3,17.3,18.3,23.3,25.1/rA:57OO1NCCCCCCCCCC3CC3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s3;;s10s11;s4;s11;s10;s14s15;s11;s1s2s3;s13;s13;s15;s17;s19;s20;s17;s23s24;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s14;s14;s3;s16;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2806130 0.1318599 0.0969521 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23871 NPrTT= 119955 LenC2= 20335 LenP2D= 61636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 9.51D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 303 303 305 305 305 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1098.22714630721 -1098.26973158795 -0.042585280740 -1098.58634589799 -0.316614310045 -1097.18835845271 1.397987445281 -1098.63790758501 -1.449549132294 -1098.77454668173 -0.136639096719 -1098.77635158730 -0.001804905580 -1098.77673677291 -0.000385185608 -1098.77682602761 -0.000089254699 -1098.77683201113 -0.000005983521 -1098.77718087648 -0.000348865343 -1098.77718136182 -0.000000485340 -1098.77718149057 -0.000000128751 -1098.77718199105 -0.000000500480 -1098.77718202927 -0.000000038221 -1098.77718203190 -0.000000002631 -1098.77718203210 -0.000000000204 -1098.77718203213 -0.000000000028 -1098.77718203220 -0.000000000069 -1098.77718203 19 1.093002979443e+03 -7.294331482056e+03 2.733366630833e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1369365742. IVT= 334764 IEndB= 334764 NGot= 2818572288 MDV= 1466055519 LenX= 1466055519 LenY= 1465951394 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= 52003 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 2818571392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1369047595. 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= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.17D-14 1.00D-09 XBig12= 3.54D+02 7.20D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.17D-14 1.00D-09 XBig12= 1.06D+02 3.13D+00. 171 vectors produced by pass 2 Test12= 2.17D-14 1.00D-09 XBig12= 3.25D-01 6.41D-02. 171 vectors produced by pass 3 Test12= 2.17D-14 1.00D-09 XBig12= 1.64D-04 9.60D-04. 85 vectors produced by pass 4 Test12= 2.17D-14 1.00D-09 XBig12= 1.43D-08 7.67D-06. 3 vectors produced by pass 5 Test12= 2.17D-14 1.00D-09 XBig12= 8.25D-13 7.15D-08. 2 vectors produced by pass 6 Test12= 2.17D-14 1.00D-09 XBig12= 6.44D-16 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 774 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.533 34.586 265.639 3.940 -2.861 197.596 451.852 76.039 415.787 7.304 -14.468 424.639 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6896.300S 2017-07-18T03:28:56.000+02:00 -18.78555 -18.73545 -14.01999 -10.03354 -9.94896 -9.93989 -9.90897 -9.90727 -9.90702 -9.90689 -9.90425 -9.90210 -9.90090 -9.90053 -9.89927 -9.89802 -9.89622 -9.89577 -9.89510 -9.89477 -9.89332 -9.89301 -9.89057 -9.88704 -9.88078 -9.87773 -0.99249 -0.91365 -0.84760 -0.77724 -0.76282 -0.75209 -0.72336 -0.69724 -0.68014 -0.67681 -0.66821 -0.66270 -0.64641 -0.61338 -0.60838 -0.57910 -0.56080 -0.55322 -0.54521 -0.54013 -0.52287 -0.51795 -0.49771 -0.49413 -0.46599 -0.45945 -0.45578 -0.42466 -0.42109 -0.41253 -0.41152 -0.40360 -0.39938 -0.39717 -0.38994 -0.38553 -0.37809 -0.37713 -0.37357 -0.36712 -0.36491 -0.35923 -0.35820 -0.35438 -0.34922 -0.34216 -0.34159 -0.33425 -0.33105 -0.32242 -0.31810 -0.31331 -0.30748 -0.30453 -0.30239 -0.29283 -0.28925 -0.28720 -0.27948 -0.27893 -0.27305 -0.27079 -0.26842 -0.23250 -0.22330 -0.22044 -0.21427 -0.21247 -0.21106 -0.20236 -0.03324 -0.03183 -0.01914 -0.01142 0.00486 0.05634 0.07422 0.08506 0.08898 0.09256 0.09577 0.10155 0.10246 0.10548 0.10878 0.11275 0.11694 0.11950 0.12232 0.12580 0.13132 0.13169 0.13454 0.14033 0.14271 0.14580 0.14829 0.15471 0.15705 0.16138 0.16297 0.16530 0.17083 0.17197 0.17337 0.17557 0.18320 0.18461 0.19045 0.19116 0.19431 0.19635 0.19720 0.20412 0.20890 0.21142 0.21596 0.21903 0.22389 0.22826 0.22875 0.23385 0.24143 0.24203 0.24617 0.25603 0.25921 0.25955 0.26585 0.26902 0.27263 0.27837 0.28272 0.28983 0.29517 0.30299 0.31105 0.31226 0.32022 0.32182 0.32558 0.32936 0.33432 0.33888 0.34118 0.35061 0.35644 0.35704 0.35910 0.36514 0.37144 0.37473 0.37565 0.38187 0.38499 0.38992 0.39748 0.39977 0.40758 0.40922 0.41320 0.42097 0.42133 0.42732 0.43332 0.43984 0.44425 0.44837 0.45125 0.45755 0.46197 0.48031 0.48334 0.48470 0.49093 0.49825 0.50190 0.50431 0.50967 0.51258 0.52543 0.53188 0.53797 0.54714 0.55944 0.56930 0.57377 0.57741 0.58795 0.59973 0.60406 0.61413 0.63144 0.63870 0.64718 0.65304 0.65871 0.66751 0.68642 0.69801 0.70614 0.72335 0.74695 0.76817 0.77507 0.79917 0.80674 0.81273 0.81934 0.83534 0.84381 0.85359 0.87915 0.88554 0.89513 0.91278 0.91439 0.92089 0.92909 0.93451 0.94433 0.95324 0.96998 0.97089 0.97990 0.98448 0.99318 1.00644 1.00939 1.03548 1.03732 1.05462 1.06212 1.08296 1.08742 1.09685 1.09929 1.10691 1.11621 1.12355 1.12536 1.14073 1.14880 1.15169 1.16158 1.16957 1.17626 1.18305 1.20851 1.21309 1.22422 1.23899 1.24082 1.26899 1.27194 1.28570 1.30487 1.31187 1.33667 1.37988 1.40106 1.40575 1.43096 1.46313 1.48088 1.49010 1.53469 1.56251 1.72455 1.80963 22.33829 22.38543 22.40735 22.48554 22.49898 22.56051 22.56384 22.58755 22.60802 22.61988 22.62194 22.64060 22.65955 22.66412 22.67590 22.68403 22.69248 22.69634 22.70495 22.72061 22.72948 22.75166 22.78900 31.51626 41.56160 41.56759 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 57 O O N C 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 H H -0.326353 -0.307413 -0.395691 -0.248230 -0.020984 -0.445447 -0.447646 -0.396258 -0.392210 -0.201872 -0.130141 -0.498075 0.530605 -0.490289 0.416460 -0.391369 0.494797 0.297533 -0.451445 -0.394307 -0.824410 -0.826880 -0.237928 -0.269389 -0.739104 -0.243468 0.207579 0.236818 0.220032 0.210010 0.215842 0.205538 0.205458 0.192190 0.205414 0.199121 0.254348 0.191359 0.239681 0.222867 0.226270 0.210614 0.321535 0.212096 0.230350 0.251920 0.228079 0.233752 0.224608 0.223629 0.243627 0.219912 0.223425 0.229395 0.214063 0.214674 0.225309 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C C C C C C C C C C C C C C C C -0.326353 -0.307413 -0.074155 -0.040651 0.215833 -0.015406 -0.026267 0.001389 0.012325 0.052476 0.061218 -0.035527 0.530605 -0.053406 0.416460 -0.179273 0.494797 0.297533 -0.221095 -0.142387 -0.137970 -0.139712 -0.014503 -0.039994 -0.310368 -0.018159 0.00000 -1.60624747e-01 -1.03401170e-01 -8.40601191e-01 2.95532920e+02 3.45862009e+01 2.65639360e+02 3.93958128e+00 -2.86067123e+00 1.97595577e+02 -6.3284 -1.9083 -0.0009 -0.0008 -0.0003 9.9243 12.3941 14.2340 25.7465 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1868 13.2701 25.6441 29.3518 36.3616 51.1762 63.6800 67.1076 82.2681 99.9510 112.6240 149.8159 157.5808 161.2635 167.0824 184.4237 214.5186 231.3441 239.8527 250.7619 265.4792 281.5038 308.8398 319.1298 319.6226 340.7726 389.8064 401.9375 413.5757 429.9494 442.7089 447.6841 476.7358 489.2743 511.7378 522.8278 533.8318 562.1991 590.2469 608.9453 616.8719 619.8979 648.5222 670.9436 695.4440 700.9709 705.1209 762.7334 778.0147 782.0059 812.5134 813.7309 841.7793 852.8321 858.8293 863.5390 886.3870 895.7507 912.0535 915.2610 922.5310 926.9952 941.4147 954.8022 969.7288 975.0734 983.3839 990.6929 991.2505 994.0033 995.9986 1015.0955 1028.7679 1041.1733 1045.5268 1046.7933 1052.2074 1061.8882 1077.8855 1091.7134 1097.0668 1105.6011 1119.2472 1131.5231 1136.1681 1161.5583 1171.0280 1171.4224 1185.5958 1194.7690 1196.1556 1220.1997 1220.7740 1232.7145 1245.4208 1251.8331 1259.2424 1277.0230 1295.3252 1298.7233 1303.2542 1306.5028 1316.7482 1322.6238 1328.8349 1333.7831 1338.0349 1343.7175 1349.3730 1359.5482 1372.0874 1372.3800 1385.9777 1395.1242 1395.3483 1428.6778 1442.2756 1451.8819 1458.6331 1460.2714 1462.7027 1463.7508 1465.1967 1467.0719 1470.3956 1475.5682 1476.7152 1478.8387 1485.6459 1591.2793 1613.3890 1650.8613 1664.9128 1689.8319 2930.9701 2956.1847 2964.2821 2966.8681 2967.1132 2970.3867 2974.5315 2977.3676 2984.6200 2990.0152 3009.0887 3014.6874 3020.2804 3033.6700 3037.8830 3038.1769 3041.2395 3045.5178 3056.8147 3061.1411 3079.8367 3084.1185 3093.8917 3098.0128 3110.6928 3121.8363 3134.0766 3145.2465 3160.3422 3195.5433 3562.6430 4.0943 3.7462 2.9581 4.5711 4.4779 3.7131 4.6401 4.7041 3.7709 3.5443 3.6696 3.6699 2.5908 1.1040 1.2542 2.9342 3.4510 3.1902 5.0767 3.9919 2.5421 3.2117 3.5978 2.5911 2.0560 2.7687 4.0404 2.8089 2.7458 2.7907 2.8921 2.9350 2.7978 2.5452 2.4379 2.7727 2.8955 1.4781 2.4986 3.2680 6.3082 4.0199 3.8995 6.0458 7.7766 1.2124 1.7553 1.9701 2.4760 2.4076 1.2643 2.4105 1.9364 1.2576 2.1241 1.8065 1.8589 2.7395 1.5807 2.1257 1.5323 1.7308 2.2769 2.2946 2.1349 1.4066 2.4834 3.3702 2.3815 1.4610 1.6776 2.4523 2.1085 1.6564 1.5789 1.7221 1.6997 1.4329 1.7076 2.1350 3.2234 2.3827 1.9386 2.2254 2.0502 2.1120 1.0662 1.3937 2.0135 1.1635 1.7003 1.6240 1.4620 1.5626 1.3165 1.5914 1.5372 1.3254 1.4548 1.2998 1.3869 1.3603 1.3697 1.3912 1.3093 1.3680 1.3988 1.4320 1.4702 2.0349 1.7526 1.7069 3.4607 1.2353 1.2217 1.1826 2.1097 1.0890 1.2060 1.0758 1.3577 1.1004 1.0914 1.1234 1.0888 1.0666 1.1074 1.0655 2.2047 5.8760 6.0283 9.8756 4.7674 6.8499 1.0804 1.0629 1.0374 1.0384 1.0764 1.0636 1.0631 1.0681 1.0628 1.0645 1.0819 1.0957 1.0840 1.0958 1.0993 1.0960 1.0951 1.1015 1.1022 1.1004 1.0990 1.0988 1.0906 1.0627 1.0867 1.0861 1.0913 1.0956 1.1013 1.1126 1.0773 0.0004 0.0004 0.0011 0.0023 0.0035 0.0057 0.0111 0.0125 0.0150 0.0209 0.0274 0.0485 0.0379 0.0169 0.0206 0.0588 0.0936 0.1006 0.1721 0.1479 0.1056 0.1500 0.2022 0.1555 0.1238 0.1894 0.3617 0.2674 0.2767 0.3039 0.3340 0.3466 0.3746 0.3590 0.3762 0.4465 0.4862 0.2752 0.5129 0.7140 1.4143 0.9101 0.9663 1.6035 2.2160 0.3510 0.5142 0.6753 0.8830 0.8675 0.4918 0.9404 0.8084 0.5389 0.9231 0.7937 0.8605 1.2951 0.7747 1.0492 0.7683 0.8763 1.1889 1.2325 1.1828 0.7880 1.4150 1.9489 1.3787 0.8505 0.9805 1.4888 1.3148 1.0580 1.0169 1.1118 1.1087 0.9520 1.1689 1.4993 2.2858 1.7160 1.4308 1.6787 1.5593 1.6789 0.8614 1.1268 1.6675 0.9786 1.4334 1.4246 1.2837 1.3991 1.2031 1.4693 1.4362 1.2735 1.4382 1.2917 1.3878 1.3681 1.3992 1.4338 1.3622 1.4339 1.4755 1.5234 1.5772 2.2161 1.9440 1.8941 3.9167 1.4166 1.4015 1.4222 2.5856 1.3525 1.5118 1.3516 1.7114 1.3891 1.3805 1.4245 1.3869 1.3683 1.4228 1.3729 2.8670 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47.4661 1.9050 0.8737 0.8261 0.2785 15.9776 0.0244 1.6303 1.3101 2.1976 0.0360 16.0159 17.9562 3.4693 7.5492 4.9592 104.7529 12.1309 266.9586 31.4128 6.1982 55.8465 14.2049 34.3629 3.0955 17.2499 23.8433 1.8564 10.5864 260.8503 33.2365 0.9024 13.9768 31.7113 35.6693 25.8949 4.5983 37.6071 34.1494 32.3629 19.6979 16.0694 12.9916 30.5445 33.1514 61.1843 45.9192 21.0704 18.9201 30.5934 57.5851 34.3413 22.7485 31.7786 46.2473 10.5525 8.1107 0.2867 20.6831 32.1977 18.4353 26.2254 26.8175 8 8 7 6 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 1 1 0.00 0.02 0.01 0.03 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.01 0.00 0.01 0.02 0.03 -0.01 0.00 0.03 0.01 0.00 0.09 -0.01 -0.02 0.08 0.02 0.00 0.11 0.01 -0.05 -0.03 0.00 0.00 0.06 0.01 -0.06 0.04 -0.02 0.01 -0.05 -0.01 0.02 0.00 0.00 -0.01 -0.09 -0.01 0.02 -0.08 0.01 -0.01 0.14 0.01 0.00 0.00 -0.02 -0.03 -0.10 -0.01 0.06 -0.07 0.00 -0.01 -0.16 0.00 0.00 0.27 -0.02 -0.01 -0.14 -0.01 0.08 -0.11 0.02 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