Gaussian 09 GINC-KIMIK2022 CBGUSER 000149273 EM64L-G09RevD.01 30-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 306.2554999999998 1 1 AuxInfo=1/0/N:25,21,19,13,14,12,8,6,5,23,24,17,18,15,16,20,22,10,11,7,4,9,2,3,1/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:55NNNC3CCC3CC3C3C3CCCC3C3C3C3CC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s1;s7;s9s10;s8;s1;s12;s7;s9;s10;s11;s14;s2s15;s13;s3s16;s17s20;s18s22;s19;s5;s5;s6;s6;s8;s8;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s21;s21;s21;s23;s24;s25;s25;s25;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6184.inp" -scrdir="/scratch/" chk=000149273.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149273 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 21 21 21 22 23 24 25 25 25 4 9 13 20 52 53 22 54 55 5 7 6 26 27 8 28 29 10 15 12 30 31 11 16 11 17 18 14 32 33 21 34 35 19 36 37 20 38 22 39 23 40 24 41 25 42 43 23 44 45 46 24 47 48 49 50 51 1.335 1.3435 1.4754 1.4095 1.0113 1.0113 1.4096 1.0114 1.0113 1.4988 1.389 1.5367 1.0959 1.092 1.5319 1.0978 1.096 1.4139 1.4046 1.5303 1.0966 1.0966 1.4153 1.4032 1.4342 1.4165 1.4162 1.5295 1.0968 1.0967 1.5157 1.0915 1.0883 1.5285 1.0969 1.0969 1.3915 1.0852 1.3905 1.0828 1.3977 1.0871 1.3989 1.087 1.5204 1.0961 1.0963 1.3876 1.0934 1.0946 1.0948 1.3891 1.0871 1.0873 1.0947 1.0947 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 9 20 20 52 22 22 54 1 1 5 4 4 4 6 6 26 5 5 5 8 8 28 4 4 10 6 6 6 12 12 30 1 1 11 7 7 11 9 9 10 8 8 8 14 14 32 1 1 1 21 21 34 12 12 12 19 19 36 7 7 20 9 9 22 10 10 23 11 11 24 14 14 14 25 25 42 2 2 15 13 13 13 44 44 45 3 3 16 17 17 20 18 18 22 19 19 19 49 49 50 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 9 13 13 52 53 53 54 55 55 5 7 7 6 26 27 26 27 27 8 28 29 28 29 29 10 15 15 12 30 31 30 31 31 11 16 16 11 17 17 10 18 18 14 32 33 32 33 33 21 34 35 34 35 35 19 36 37 36 37 37 20 38 38 22 39 39 23 40 40 24 41 41 25 42 43 42 43 43 15 23 23 44 45 46 45 46 46 16 24 24 20 47 47 22 48 48 49 50 51 50 51 51 123.4711 116.6238 119.9051 120.1172 120.0245 119.8582 120.0177 120.1443 119.8379 117.5006 120.8738 121.6256 114.1627 110.7219 113.7443 108.9184 109.3542 98.812 112.9013 108.8671 111.1687 108.756 109.3296 105.5253 118.9904 120.1288 120.8809 111.2301 109.5242 109.4166 109.6446 109.6739 107.2653 119.4154 119.1013 121.4832 118.757 116.8365 124.4065 118.4923 116.4884 125.0193 111.3069 109.6272 109.5108 109.6532 109.4918 107.158 109.4489 111.3987 112.6845 112.5114 110.9062 99.6512 111.3284 109.6614 109.4847 109.482 109.6657 107.124 120.7125 122.9646 116.3033 120.336 124.388 115.231 121.9198 121.0305 117.0497 121.8433 121.046 117.1107 111.4886 109.8697 109.8639 109.2122 109.0764 107.2282 120.223 120.1551 119.622 113.319 110.0484 111.0385 108.1312 106.6374 107.4242 120.2433 120.0959 119.6608 120.0284 119.19 120.7816 120.1883 119.1116 120.7001 111.014 110.99 110.2609 108.3086 108.0781 108.0831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 13 4 4 13 13 4 4 4 9 9 9 52 52 53 53 54 54 55 55 1 1 1 7 7 7 1 1 5 5 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 4 4 15 15 4 4 10 10 6 6 6 30 30 30 31 31 31 1 1 16 16 1 1 11 11 7 7 17 17 7 7 11 11 9 9 10 10 8 8 8 32 32 32 33 33 33 1 1 1 34 34 34 35 35 35 12 12 12 36 36 36 37 37 37 7 7 38 38 9 9 39 39 10 10 40 40 11 11 41 41 14 14 14 42 42 42 43 43 43 2 2 15 15 3 3 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 4 4 4 4 9 9 9 9 13 13 13 13 13 13 20 20 20 20 22 22 22 22 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 15 15 15 15 12 12 12 12 12 12 12 12 12 11 11 11 11 16 16 16 16 11 11 11 11 17 17 17 17 18 18 18 18 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 23 23 23 23 24 24 24 24 5 7 5 7 11 16 11 16 21 34 35 21 34 35 15 23 15 23 16 24 16 24 6 26 27 6 26 27 10 15 10 15 8 28 29 8 28 29 8 28 29 12 30 31 12 30 31 12 30 31 11 17 11 17 20 38 20 38 14 32 33 14 32 33 14 32 33 10 18 10 18 22 39 22 39 9 18 9 18 23 40 23 40 24 41 24 41 19 36 37 19 36 37 19 36 37 44 45 46 44 45 46 44 45 46 25 42 43 25 42 43 25 42 43 2 23 2 23 3 24 3 24 20 47 20 47 22 48 22 48 49 50 51 49 50 51 49 50 51 17 47 17 47 18 48 18 48 -179.9491 -0.0053 0.0868 -179.9695 0.008 -179.9937 179.9711 -0.0307 89.9701 -144.9672 -33.931 -89.9955 35.0673 146.1035 -0.0597 179.9422 -179.9642 0.0377 179.9411 -0.0882 0.0518 -179.9774 89.9394 -146.7173 -36.5142 -90.0039 33.3394 143.5425 -0.0002 -179.9936 179.9412 -0.0522 -177.0561 62.0644 -53.7633 58.6306 -62.2489 -178.0766 -48.3488 -169.2284 74.9439 -178.7467 59.8931 -57.4218 -57.804 -179.1642 63.521 56.947 -64.4132 178.2719 0.0025 179.9928 179.9959 -0.0139 179.998 1.666 0.0047 -178.3273 178.6381 -59.8712 57.4286 -60.0721 61.4186 178.7185 57.4637 178.9544 -63.7457 -0.0052 179.9915 179.9966 -0.0067 -179.9965 2.5601 0.0017 -177.4417 0.0001 -179.9963 -179.9893 0.0143 0.0026 -179.9922 179.9923 -0.0025 0.0097 179.9999 -179.9939 -0.0036 -178.6178 -57.3054 59.9579 59.9066 -178.781 -61.5177 -57.3973 63.9151 -178.8216 -52.1572 -173.3582 67.833 -176.5732 62.2259 -56.583 72.7816 -48.4193 -167.2282 -178.6384 60.1426 -57.5946 59.9445 -61.2745 -179.0116 -57.3196 -178.5386 63.7242 -179.9818 0.0164 -1.5429 178.4552 179.9717 0.0008 -2.3605 177.6686 0.0181 179.9963 -179.9869 -0.0087 -0.0076 -179.9923 -179.9982 0.0171 60.3107 -60.2077 -179.9439 -178.0881 61.3935 -58.3427 -61.1916 178.2901 58.5539 179.9707 -0.0072 -0.0275 179.9947 -179.9689 0.0156 0.0021 179.9865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 316 330 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 111300 LenC2= 18017 LenP2D= 54697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.85D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 316 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00224 0.00352 0.00364 0.00378 0.00388 0.00496 0.00979 0.01221 0.01563 0.01564 0.01565 0.01566 0.01771 0.01799 0.01827 0.01865 0.01890 0.01946 0.01980 0.02010 0.02014 0.02026 0.02038 0.02052 0.02095 0.02123 0.02129 0.02166 0.02180 0.02190 0.02203 0.02419 0.02937 0.03484 0.03504 0.03522 0.03561 0.03570 0.04294 0.04636 0.04776 0.04814 0.04821 0.04831 0.04878 0.05401 0.05482 0.05537 0.05562 0.05591 0.05803 0.08277 0.08332 0.08416 0.08423 0.08424 0.09495 0.09670 0.12196 0.12210 0.12259 0.12262 0.12276 0.13135 0.13532 0.14951 0.15958 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16014 0.16042 0.16065 0.16104 0.16140 0.16295 0.21764 0.21885 0.21903 0.21906 0.21915 0.22111 0.22118 0.22409 0.22518 0.23336 0.23532 0.23960 0.24669 0.24934 0.24969 0.24994 0.25000 0.26035 0.28019 0.29182 0.29306 0.29424 0.29526 0.29718 0.30510 0.31187 0.32679 0.33868 0.33966 0.34028 0.34035 0.34047 0.34052 0.34057 0.34091 0.34111 0.34127 0.34221 0.34255 0.34279 0.34289 0.34301 0.34394 0.34495 0.34719 0.34947 0.35090 0.35103 0.35143 0.35156 0.35232 0.35337 0.35590 0.36123 0.38425 0.39982 0.40637 0.40979 0.41648 0.42520 0.43587 0.44070 0.44519 0.45099 0.45561 0.45733 0.45747 0.45753 0.45756 0.45942 0.46076 0.46874 0.47137 0.47518 0.49565 0.57928 0.71227 RFO step: Lambda=-4.04483110D-08. 1 2 3 0.00195348 0.00000106 0.00000000 0.00000031 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 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 2.59768 2.69740 2.84434 2.61505 1.92171 1.92165 2.61183 1.92224 1.92222 2.86251 2.72652 2.95272 2.08361 2.08348 2.91942 2.09259 2.09582 2.73312 2.70333 2.92144 2.09745 2.09729 2.71978 2.68185 2.72765 2.70510 2.70715 2.92114 2.09732 2.09743 2.91204 2.08047 2.07488 2.92159 2.09751 2.09763 2.66407 2.06525 2.67497 2.06191 2.62518 2.06445 2.62237 2.06429 2.91698 2.09613 2.09584 2.72305 2.08589 2.08634 2.08355 2.71591 2.07159 2.07015 2.09029 2.09039 2.08785 2.14344 2.09022 2.04949 2.11968 2.11200 2.05148 2.10914 2.12322 2.05082 2.08480 2.09754 2.10032 1.97038 1.89767 1.95001 1.89659 1.91073 1.83260 1.95678 1.90780 1.91793 1.91685 1.91013 1.85139 2.07907 2.11046 2.09358 1.96463 1.91389 1.91177 1.90695 1.90864 1.85470 2.06520 2.11071 2.10728 2.08476 2.05440 2.14400 2.09483 2.04457 2.14379 1.97421 1.90894 1.91057 1.90537 1.90599 1.85495 1.96746 1.87226 1.89074 1.94703 1.93548 1.84534 1.97263 1.91104 1.91028 1.90578 1.90537 1.85503 2.11688 2.10019 2.06609 2.10743 2.12199 2.05362 2.12404 2.09712 2.06202 2.13448 2.08585 2.06285 1.97007 1.90682 1.90589 1.91099 1.91159 1.85492 2.13241 2.08652 2.06425 1.94519 1.91089 1.95300 1.88300 1.88063 1.88891 2.11927 2.09127 2.07264 2.11320 2.09003 2.07995 2.09982 2.09661 2.08674 1.93970 1.93935 1.94318 1.87920 1.87979 1.87978 3.11639 -0.05990 -0.01624 3.09065 0.05612 -3.08504 -3.09423 0.04779 1.65080 -2.48233 -0.49772 -1.48231 0.66774 2.65235 -0.01086 3.13129 3.13841 -0.00262 3.13014 -0.00719 -0.01434 3.13152 1.60847 -2.56870 -0.55418 -1.49837 0.60765 2.62216 0.02279 -3.10566 3.12937 0.00093 3.11350 0.98372 -1.04134 1.00686 -1.12292 3.13520 -0.98557 -3.11535 1.14277 3.12764 1.00090 -1.02813 -1.03093 3.12551 1.09648 0.99485 -1.13189 3.12226 0.01545 -3.13303 -3.13916 -0.00446 3.13360 0.00111 0.00527 -3.12722 3.13558 -1.01991 1.00592 -1.01693 1.11076 3.13660 1.00640 3.13409 -1.12326 -0.01573 3.12492 3.12543 -0.01710 -3.12480 0.03540 0.01723 -3.10575 -0.01830 3.12429 3.13055 -0.01004 0.00040 -3.13916 3.13485 -0.00471 0.00494 -3.13589 -3.13762 0.00474 3.13253 -1.02200 1.00495 1.00284 3.13149 -1.12474 -1.01844 1.11022 3.13717 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0.00000 0.00001 -0.00002 0.00005 0.00001 -0.00004 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00003 0.00000 -0.00003 0.00008 0.00000 -0.00008 0.00003 0.00000 -0.00003 0.00004 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00004 -0.00003 0.00001 -0.00006 0.00001 0.00001 0.00003 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00002 -0.00004 0.00000 0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00024 0.00000 0.00019 -0.00005 0.00015 0.00018 0.00020 0.00023 0.00045 0.00043 0.00045 0.00040 0.00038 0.00040 0.00005 0.00004 0.00003 0.00003 0.00003 0.00001 0.00005 0.00003 -0.00138 -0.00124 -0.00120 -0.00114 -0.00100 -0.00095 -0.00016 -0.00025 -0.00041 -0.00049 0.00108 0.00105 0.00111 0.00100 0.00098 0.00103 0.00096 0.00094 0.00099 -0.00018 -0.00009 -0.00010 -0.00015 -0.00007 -0.00008 -0.00015 -0.00007 -0.00008 0.00018 0.00010 0.00026 0.00019 0.00003 -0.00005 -0.00005 -0.00014 -0.00012 -0.00018 -0.00016 -0.00021 -0.00026 -0.00024 -0.00019 -0.00024 -0.00022 -0.00013 -0.00008 -0.00016 -0.00011 0.00007 0.00017 0.00010 0.00020 -0.00003 -0.00009 0.00004 -0.00001 -0.00014 -0.00013 -0.00021 -0.00021 0.00005 -0.00003 0.00010 0.00002 -0.00008 -0.00007 -0.00005 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00007 0.00009 0.00012 0.00004 0.00006 0.00009 0.00007 0.00010 0.00012 0.00042 0.00043 0.00042 0.00042 0.00043 0.00042 0.00039 0.00041 0.00040 -0.00014 -0.00013 -0.00006 -0.00005 -0.00005 -0.00003 -0.00014 -0.00012 -0.00005 -0.00002 -0.00005 -0.00002 0.00002 -0.00005 0.00010 0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 0.00019 0.00016 0.00019 0.00016 -0.00001 0.00006 -0.00003 0.00004 2.59779 2.69733 2.84434 2.61504 1.92171 1.92165 2.61182 1.92224 1.92221 2.86248 2.72646 2.95266 2.08360 2.08347 2.91942 2.09259 2.09581 2.73313 2.70328 2.92143 2.09746 2.09726 2.71984 2.68185 2.72759 2.70505 2.70709 2.92114 2.09732 2.09741 2.91202 2.08044 2.07488 2.92159 2.09749 2.09763 2.66408 2.06527 2.67497 2.06190 2.62520 2.06447 2.62237 2.06431 2.91698 2.09612 2.09583 2.72302 2.08589 2.08634 2.08356 2.71588 2.07159 2.07015 2.09028 2.09038 2.08784 2.14342 2.09009 2.04965 2.11967 2.11201 2.05148 2.10915 2.12320 2.05082 2.08477 2.09752 2.10037 1.97030 1.89770 1.95002 1.89673 1.91063 1.83262 1.95678 1.90782 1.91789 1.91686 1.91018 1.85136 2.07911 2.11042 2.09358 1.96462 1.91385 1.91180 1.90691 1.90869 1.85471 2.06522 2.11080 2.10717 2.08475 2.05438 2.14404 2.09482 2.04460 2.14376 1.97420 1.90890 1.91062 1.90535 1.90599 1.85496 1.96744 1.87231 1.89075 1.94699 1.93547 1.84533 1.97262 1.91104 1.91027 1.90580 1.90536 1.85505 2.11691 2.10019 2.06606 2.10751 2.12199 2.05354 2.12407 2.09711 2.06200 2.13452 2.08584 2.06282 1.97006 1.90683 1.90587 1.91097 1.91160 1.85493 2.13240 2.08656 2.06422 1.94520 1.91083 1.95301 1.88300 1.88066 1.88892 2.11925 2.09130 2.07263 2.11320 2.09001 2.07997 2.09978 2.09662 2.08678 1.93968 1.93934 1.94317 1.87921 1.87980 1.87979 3.11663 -0.05990 -0.01606 3.09060 0.05627 -3.08486 -3.09403 0.04802 1.65125 -2.48191 -0.49727 -1.48191 0.66812 2.65276 -0.01081 3.13133 3.13844 -0.00260 3.13017 -0.00718 -0.01429 3.13155 1.60708 -2.56994 -0.55538 -1.49951 0.60665 2.62121 0.02263 -3.10590 3.12896 0.00044 3.11458 0.98478 -1.04023 1.00786 -1.12194 3.13623 -0.98461 -3.11441 1.14376 3.12747 1.00081 -1.02823 -1.03108 3.12544 1.09640 0.99470 -1.13196 3.12219 0.01563 -3.13293 -3.13890 -0.00427 3.13364 0.00106 0.00522 -3.12736 3.13546 -1.02009 1.00577 -1.01714 1.11050 3.13635 1.00621 3.13385 -1.12348 -0.01586 3.12484 3.12528 -0.01721 -3.12473 0.03557 0.01733 -3.10556 -0.01834 3.12420 3.13059 -0.01006 0.00026 -3.13930 3.13464 -0.00492 0.00499 -3.13592 -3.13752 0.00476 3.13244 -1.02207 1.00490 1.00282 3.13149 -1.12473 -1.01846 1.11021 3.13718 -1.09748 3.10389 1.00973 3.07785 0.99603 -1.09812 1.02591 -1.05591 3.13312 -3.14119 1.01146 -1.01053 1.01039 -1.12015 3.14105 -1.01088 -3.14142 1.11978 3.14013 -0.00201 -0.01031 3.13074 3.14110 -0.00469 -0.01848 3.11892 0.00296 -3.13809 -3.14063 0.00150 0.00733 -3.13909 -3.13494 0.00183 1.05064 -1.04162 -3.13696 -3.10434 1.08658 -1.00876 -1.07679 3.11413 1.01879 3.13898 -0.00315 -0.00208 3.13897 3.12990 -0.00690 -0.00756 3.13882 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.009124 0.001953 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.027666e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 21 21 21 22 23 24 25 25 25 4 9 13 20 52 53 22 54 55 5 7 6 26 27 8 28 29 10 15 12 30 31 11 16 11 17 18 14 32 33 21 34 35 19 36 37 20 38 22 39 23 40 24 41 25 42 43 23 44 45 46 24 47 48 49 50 51 1.3746 1.4274 1.5052 1.3838 1.0169 1.0169 1.3821 1.0172 1.0172 1.5148 1.4428 1.5625 1.1026 1.1025 1.5449 1.1074 1.1091 1.4463 1.4305 1.546 1.1099 1.1098 1.4392 1.4192 1.4434 1.4315 1.4326 1.5458 1.1099 1.1099 1.541 1.1009 1.098 1.546 1.11 1.11 1.4098 1.0929 1.4155 1.0911 1.3892 1.0925 1.3877 1.0924 1.5436 1.1092 1.1091 1.441 1.1038 1.104 1.1026 1.4372 1.0962 1.0955 1.1061 1.1062 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 9 20 20 52 22 22 54 1 1 5 4 4 4 6 6 26 5 5 5 8 8 28 4 4 10 6 6 6 12 12 30 1 1 11 7 7 11 9 9 10 8 8 8 14 14 32 1 1 1 21 21 34 12 12 12 19 19 36 7 7 20 9 9 22 10 10 23 11 11 24 14 14 14 25 25 42 2 2 15 13 13 13 44 44 45 3 3 16 17 17 20 18 18 22 19 19 19 49 49 50 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 9 13 13 52 53 53 54 55 55 5 7 7 6 26 27 26 27 27 8 28 29 28 29 29 10 15 15 12 30 31 30 31 31 11 16 16 11 17 17 10 18 18 14 32 33 32 33 33 21 34 35 34 35 35 19 36 37 36 37 37 20 38 38 22 39 39 23 40 40 24 41 41 25 42 43 42 43 43 15 23 23 44 45 46 45 46 46 16 24 24 20 47 47 22 48 48 49 50 51 50 51 51 122.8102 119.7606 117.4273 121.449 121.0088 117.5409 120.845 121.6514 117.5034 119.4503 120.1801 120.3395 112.8945 108.7287 111.7271 108.6668 109.4765 105.0003 112.1154 109.3089 109.8896 109.8273 109.4424 106.0767 119.122 120.9204 119.9534 112.5651 109.6575 109.5365 109.2601 109.3573 106.2666 118.3271 120.9348 120.738 119.4479 117.7085 122.8424 120.0248 117.1452 122.8301 113.1136 109.3743 109.4675 109.1698 109.2053 106.281 112.7269 107.2723 108.3313 111.5565 110.8946 105.73 113.0236 109.4946 109.4508 109.1931 109.1696 106.2854 121.2882 120.3318 118.378 120.7471 121.581 117.6637 121.6988 120.1558 118.1453 122.297 119.5107 118.1923 112.8768 109.2528 109.1994 109.4914 109.526 106.2791 122.1784 119.5488 118.2728 111.4509 109.4858 111.8987 107.8877 107.7523 108.2266 121.4252 119.8211 118.7533 121.0775 119.7501 119.1724 120.3108 120.1272 119.5615 111.1364 111.1163 111.3358 107.6702 107.7039 107.7035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 13 13 4 4 13 13 4 4 4 9 9 9 52 52 53 53 54 54 55 55 1 1 1 7 7 7 1 1 5 5 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 4 4 15 15 4 4 10 10 6 6 6 30 30 30 31 31 31 1 1 16 16 1 1 11 11 7 7 17 17 7 7 11 11 9 9 10 10 8 8 8 32 32 32 33 33 33 1 1 1 34 34 34 35 35 35 12 12 12 36 36 36 37 37 37 7 7 38 38 9 9 39 39 10 10 40 40 11 11 41 41 14 14 14 42 42 42 43 43 43 2 2 15 15 3 3 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 4 4 4 4 9 9 9 9 13 13 13 13 13 13 20 20 20 20 22 22 22 22 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 15 15 15 15 12 12 12 12 12 12 12 12 12 11 11 11 11 16 16 16 16 11 11 11 11 17 17 17 17 18 18 18 18 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 23 23 23 23 24 24 24 5 7 5 7 11 16 11 16 21 34 35 21 34 35 15 23 15 23 16 24 16 24 6 26 27 6 26 27 10 15 10 15 8 28 29 8 28 29 8 28 29 12 30 31 12 30 31 12 30 31 11 17 11 17 20 38 20 38 14 32 33 14 32 33 14 32 33 10 18 10 18 22 39 22 39 9 18 9 18 23 40 23 40 24 41 24 41 19 36 37 19 36 37 19 36 37 44 45 46 44 45 46 44 45 46 25 42 43 25 42 43 25 42 43 2 23 2 23 3 24 3 24 20 47 20 47 22 48 22 48 49 50 51 49 50 51 49 50 51 17 47 17 47 18 48 18 178.5561 -3.4319 -0.9307 177.0814 3.2157 -176.7598 -177.2862 2.7383 94.5841 -142.2272 -28.5173 -84.9299 38.2588 151.9687 -0.6224 179.4097 179.8177 -0.1503 179.3441 -0.4117 -0.8216 179.4226 92.1583 -147.1755 -31.7523 -85.8505 34.8157 150.2389 1.3056 -177.941 179.2998 0.0532 178.3905 56.3631 -59.6645 57.6889 -64.3385 179.6339 -56.4691 -178.4965 65.476 179.2008 57.3474 -58.9076 -59.068 179.0786 62.8236 57.0008 -64.8527 178.8924 0.8853 -179.5095 -179.8607 -0.2555 179.5423 0.0636 0.302 -179.1767 179.6557 -58.4367 57.6352 -58.2658 63.6418 179.7137 57.6626 179.5702 -64.3579 -0.9014 179.0446 179.0742 -0.9798 -179.0377 2.0283 0.9874 -177.9466 -1.0487 179.0085 179.3674 -0.5755 0.0229 -179.8608 179.6136 -0.27 0.2832 -179.6731 -179.7724 0.2713 179.4805 -58.5565 57.5793 57.4583 179.4213 -64.4429 -58.3522 63.6108 179.7466 -62.8847 177.8343 57.8467 176.3456 57.0646 -62.9229 58.7762 -60.5048 179.5076 -180.0007 57.9278 -57.9234 57.8672 -64.2042 179.9446 -57.9417 -180.0131 64.1357 179.9241 -0.1076 -0.5873 179.381 179.9748 -0.2669 -1.0505 178.7078 0.1721 -179.7984 -179.942 0.0875 0.4185 -179.8533 -179.6247 0.1035 60.1991 -59.6791 -179.7329 -177.8637 62.2582 -57.7957 -61.6945 178.4274 58.3735 179.8392 -0.1901 -0.13 179.8407 179.3311 -0.3987 -0.4313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.2554999999998 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0.00006 -0.00307 0.01261 -0.00011 -0.00461 -0.00771 -0.00460 -0.00642 0.00301 -0.00424 -0.00482 -0.00297 -0.00667 0.00696 0.00247 0.00685 0.01345 -0.01164 -0.01588 0.01014 0.00217 -0.02792 -0.01438 0.02476 0.01992 -0.04923 -0.01954 -0.07440 0.02186 0.05205 0.00587 -0.00134 0.03358 -0.01392 0.03288 -0.08425 -0.00967 -0.01776 -0.00229 0.01032 -0.02150 -0.00255 0.04909 -0.01504 0.02794 0.01483 0.01961 0.02439 -0.00953 -0.03797 -0.00396 0.02504 0.02354 0.00933 0.00197 0.01454 -0.00011 0.00127 -0.00170 0.00094 0.00018 -0.00208 0.00020 0.00084 -0.00085 0.00103 -0.00086 -0.00267 -0.00118 -0.00167 0.00502 -0.01300 -0.68079 0.37714 -0.68108 0.22324 -0.11686 -0.04640 -0.20151 -0.01857 0.06632 0.55801 -0.37200 0.58613 -0.80120 -0.09496 -0.08104 -0.66196 -0.39259 0.15523 -0.06620 -0.39797 -0.44485 -0.30085 -0.09116 0.22408 0.20761 0.34075 0.17473 0.48731 0.14796 0.46937 -0.12511 0.34599 -0.31277 0.07871 -0.11398 -0.06295 0.09006 -0.00160 0.29441 0.34457 0.27770 0.35531 0.18008 -0.23417 0.23226 0.14576 -0.09312 0.16166 0.26713 0.46988 0.02222 -0.10016 0.02719 0.30794 0.39955 0.30103 0.13877 -0.04812 0.05625 -0.25035 0.02606 0.07689 0.17783 -0.06285 0.13536 -0.02912 0.28682 -0.25986 0.08426 0.14330 -0.38061 -0.17791 -0.03337 0.03755 -0.06783 0.06824 0.07225 0.12539 0.11865 0.05937 0.12923 -0.02509 0.03584 -0.10786 -0.21869 -0.13765 -0.18038 0.03653 0.20298 0.01135 0.20651 -0.37927 -0.10153 -0.14444 0.13310 -0.12732 0.04363 0.29626 0.05454 0.09365 0.00012 0.06639 0.12589 0.18724 0.24400 -0.12478 0.06836 -0.05114 0.15500 0.17229 -0.06339 -0.16618 0.05314 -0.18251 0.04714 0.27274 0.00269 -0.02038 0.10575 -0.41182 0.27886 0.01588 -0.18188 -0.20952 0.02393 0.41548 0.76727 0.09952 1.97843 0.81484 -0.59566 0.35054 0.30236 0.74788 0.72413 -0.78571 0.21557 -0.98763 0.03311 -0.14590 -0.15957 -0.07440 0.05073 -0.11882 0.59303 0.21820 0.60100 -0.04367 -0.46112 0.14606 -0.25915 -0.31050 -0.37008 -0.07985 0.27438 0.44383 -0.05906 -0.09038 -0.21085 0.24536 -0.02483 -0.08206 0.15582 0.27699 0.16102 0.14028 -0.03471 -0.00329 -0.02543 -0.13983 0.26046 0.31619 0.30795 0.14440 -0.07214 0.14320 -0.01297 0.07737 -0.04251 -0.07095 -0.26085 -0.21380 0.01855 -0.10775 -0.38964 -0.00057 0.12518 -0.04557 -0.33513 -0.00618 0.03234 0.04770 -0.00236 -0.00614 -0.02171 0.02657 0.00100 -0.00029 -0.00718 0.00110 0.01625 -0.00099 -0.00242 -0.00093 -0.00491 0.01553 -0.00211 -0.00145 0.00746 -0.00118 0.00457 -0.02208 0.00463 -0.00807 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -4.6374 -0.6198 0.8844 4.7615 -89.6233 -80.5251 -149.0885 17.0656 11.6547 -1.2409 16.7890 25.8872 -42.6762 17.0656 11.6547 -1.2409 -276.5832 123.7649 6.8368 -131.4441 -75.3106 -72.3725 -25.4659 -2.7795 -1.1086 0.2163 -10840.5283 -2591.1115 -767.4636 578.7038 304.8626 392.0242 27.9088 10.3100 -4.2109 -2209.7652 -2208.3601 -874.4315 122.1266 140.8706 15.9951 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2554999999998 AuxInfo=1/0/N:25,21,19,13,14,12,8,6,5,23,24,17,18,15,16,20,22,10,11,7,4,9,2,3,1/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:55NNNC3CCC3CC3C3C3CCCC3C3C3C3CC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s1;s7;s9s10;s8;s1;s12;s7;s9;s10;s11;s14;s2s15;s13;s3s16;s17s20;s18s22;s19;s5;s5;s6;s6;s8;s8;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s21;s21;s21;s23;s24;s25;s25;s25;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2788566 0.1008101 0.0787543 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= 289 289 289 290 290 MxSgAt= 55 MxSgA2= 55. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F 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= 22155 NPrTT= 111300 LenC2= 17817 LenP2D= 53845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 2.11D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 287 287 289 289 290 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1018.53166975587 -1018.65384048649 -0.122170730619 -1018.76710063573 -0.113260149246 -1017.58648502109 1.180615614642 -1018.92805975400 -1.341574732909 -1018.92022338755 0.007836366456 -1019.00477956345 -0.084556175902 -1019.02774558274 -0.022966019294 -1019.02990176024 -0.002156177502 -1019.03011880088 -0.000217040640 -1019.03021624205 -0.000097441166 -1019.03021857435 -0.000002332306 -1019.03055736520 -0.000338790844 -1019.03056920230 -0.000011837104 -1019.03056548158 0.000003720725 -1019.03056974990 -0.000004268321 -1019.03056989697 -0.000000147074 -1019.03056990070 -0.000000003725 -1019.03056990086 -0.000000000159 -1019.03056990086 -0.000000000004 -1019.03056990088 -0.000000000022 -1019.03056990 21 1.015268956684e+03 -6.597674085281e+03 2.437134452014e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310680 IEndB= 310680 NGot= 939524096 MDV= 939326467 LenX= 939326467 LenY= 939229926 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. -1.82448252e+00 -2.43859608e-01 3.47936682e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.047176705 -0.015733897 0.003783496 -0.014478638 -0.018871779 -0.003595301 0.011382345 0.022785314 0.002349145 0.033088541 -0.007811728 0.017032490 0.008848364 0.007259239 0.013797821 0.001752349 0.005623622 -0.002564002 0.004880475 0.016438274 0.000576532 -0.006571834 0.000269564 -0.005391982 -0.039009360 -0.019206410 -0.012190646 -0.017120921 0.005854044 -0.006682912 -0.006713682 0.008843711 -0.002887083 0.000292778 0.000476218 0.009261443 0.005547463 -0.016282979 -0.000072247 -0.002906592 0.000334509 -0.009111618 0.009389257 0.008273862 0.000643335 -0.003310697 -0.007098765 0.002084011 -0.005547041 0.011193519 -0.002987484 -0.012208672 -0.005075983 -0.003582863 0.001731538 -0.001003195 0.004581752 0.043431771 0.029834388 0.012568613 -0.005284035 -0.011870515 0.007088801 -0.012307577 -0.048104965 -0.000758876 -0.037062903 -0.008597534 -0.011816245 -0.009981723 0.037449996 -0.007133746 0.005428973 -0.000432837 -0.003100272 -0.000683292 0.009981545 -0.003211871 -0.003242774 -0.009796614 0.000189430 -0.000556924 0.005143902 -0.004655920 -0.002506798 -0.006585032 -0.004335659 0.001214124 -0.006205199 0.005603020 0.002518958 0.005313118 0.005227929 -0.001573639 -0.005603021 -0.005086148 -0.000239148 0.005883208 -0.005192818 -0.010426625 -0.002164898 -0.001925582 0.006139519 0.010390276 0.000184603 0.002131313 0.005487699 0.005007392 0.001088007 -0.006062092 0.004867199 0.003920199 -0.004939183 0.002334695 0.006514456 -0.001583112 0.002205861 -0.004626456 -0.001853614 -0.001425903 -0.000057910 0.005217640 -0.000531818 -0.001738520 0.006060958 -0.005009565 -0.003355460 -0.004985218 -0.005240190 0.003358839 0.005032104 0.002248369 0.003214804 -0.004659826 0.002620846 -0.005975679 -0.001543132 0.001676328 -0.002031503 0.005128326 -0.001087442 -0.005047553 -0.000348974 -0.001727388 0.001534581 -0.005677387 0.004138629 0.003008879 0.004784845 0.004574076 0.006746767 -0.000763451 -0.003435929 0.004194286 0.002835948 0.001302286 0.000777739 0.005149531 -0.000205433 -0.004157453 -0.002675265 -0.001148938 -0.000589621 -0.005508755 0.000147777 0.048104965 0.011014409 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1019.06066428781 -1019.06068341147 -0.000019123655 -1019.06068336899 0.000000042475 -1019.06068342746 -0.000000058469 -1019.06068343417 -0.000000006711 -1019.06068343745 -0.000000003276 -1019.06068343755 -0.000000000104 -1019.06068343757 -0.000000000017 -1019.06068344 8 1.013659478186e+03 -6.523015779608e+03 2.401033914138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310680 IEndB= 310680 NGot= 939524096 MDV= 939326467 LenX= 939326467 LenY= 939229926 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.205403 -14.124412 -14.118674 -10.097607 -10.079928 -10.074714 -10.069659 -10.065348 -10.045412 -10.042295 -10.039776 -10.026621 -10.025525 -10.024273 -10.023346 -10.022149 -10.020518 -10.016425 -10.007608 -10.005174 -9.983578 -9.967788 -9.955745 -9.949481 -9.934107 -1.039809 -0.961025 -0.956361 -0.904464 -0.889640 -0.850083 -0.833246 -0.811827 -0.811801 -0.797931 -0.785413 -0.767445 -0.750024 -0.724677 -0.709849 -0.700289 -0.682569 -0.680213 -0.652809 -0.641148 -0.633157 -0.619859 -0.605587 -0.600616 -0.581256 -0.577964 -0.574860 -0.573682 -0.554820 -0.551604 -0.532268 -0.529202 -0.521488 -0.512191 -0.504928 -0.502241 -0.497885 -0.491271 -0.478241 -0.477317 -0.475627 -0.471687 -0.458182 -0.456395 -0.449006 -0.444370 -0.441886 -0.436119 -0.432512 -0.431679 -0.418437 -0.416173 -0.412603 -0.405595 -0.402428 -0.388189 -0.384280 -0.376813 -0.360473 -0.355631 -0.348856 -0.339452 -0.338545 -0.332673 -0.310931 -0.276789 -0.219270 -0.164585 -0.154295 -0.121145 -0.095206 -0.054720 -0.046136 -0.044270 -0.038412 -0.030776 -0.019203 -0.017706 -0.012514 -0.010724 -0.000237 0.001261 0.004222 0.015669 0.017577 0.020408 0.026138 0.030809 0.033290 0.040528 0.042260 0.042998 0.047262 0.048371 0.059570 0.066359 0.068344 0.069802 0.073201 0.077214 0.081740 0.083314 0.088243 0.096173 0.099632 0.107117 0.110936 0.115851 0.120130 0.122222 0.125936 0.126806 0.128041 0.136581 0.139322 0.139964 0.144008 0.150714 0.152923 0.159764 0.162522 0.166981 0.169900 0.171619 0.175462 0.179150 0.182235 0.185219 0.191505 0.193255 0.199446 0.210137 0.213621 0.216167 0.219996 0.221595 0.226844 0.231248 0.233212 0.237946 0.239112 0.245006 0.251607 0.252554 0.253335 0.257877 0.265423 0.267433 0.273191 0.279184 0.281710 0.285205 0.288400 0.294303 0.299624 0.300139 0.304986 0.311020 0.312517 0.317212 0.325472 0.331706 0.334777 0.339424 0.347110 0.361082 0.365560 0.370515 0.380945 0.389311 0.394183 0.401343 0.410220 0.414439 0.417863 0.423742 0.426548 0.429706 0.439616 0.450701 0.456601 0.463259 0.479147 0.485238 0.495466 0.499022 0.510792 0.528284 0.543123 0.548708 0.549699 0.571798 0.581644 0.603424 0.619328 0.621052 0.640756 0.662857 0.667442 0.698516 0.705756 0.727472 0.751170 0.757299 0.776026 0.784071 0.797061 0.803622 0.810455 0.837600 0.844624 0.861269 0.864942 0.880412 0.881733 0.891591 0.899832 0.909118 0.913792 0.922259 0.927042 0.931570 0.944645 0.950251 0.964726 0.969671 0.976014 0.986325 1.001470 1.007624 1.019585 1.030552 1.041101 1.043376 1.047682 1.058607 1.067429 1.076860 1.087020 1.096810 1.103844 1.113023 1.122779 1.134173 1.137164 1.167120 1.189611 1.196829 1.212209 1.230851 1.243644 1.267808 1.275269 1.316225 1.346317 1.354448 1.392034 1.418396 1.461526 1.484777 22.189767 22.340311 22.404842 22.407642 22.431317 22.452028 22.468479 22.491688 22.502161 22.512310 22.537648 22.550806 22.564655 22.579336 22.591338 22.602683 22.609820 22.610777 22.631451 22.647031 22.665294 22.706002 31.376986 31.385326 31.402785 22.045526 22.046455 22.046565 15.954841 15.954143 15.956499 15.956313 15.957456 15.952535 15.952593 15.952195 15.953879 15.955320 15.953426 15.953556 15.953965 15.952811 15.952931 15.956694 15.957810 15.957940 15.958036 15.958285 15.958865 15.957609 1.862596 1.850923 1.836040 1.578019 1.578621 1.512421 1.441582 1.610247 1.516963 1.617895 1.453218 1.687718 1.496151 1.487825 1.479138 1.573738 1.505965 1.455771 1.480390 1.405011 1.413945 1.383537 1.268181 1.327875 1.392552 1.231072 1.460927 1.420620 1.260172 1.421935 1.185936 1.279252 1.065033 1.410340 1.366478 1.380939 1.269663 1.186136 1.134229 1.197118 1.331836 1.090588 1.074627 1.106009 1.133531 1.379797 1.183924 1.262139 1.430707 1.108263 1.256354 1.095751 1.272987 1.295669 1.383224 1.103311 1.248198 1.168217 1.054960 1.215467 1.212827 1.369312 1.032815 1.331330 1.490481 1.554994 1.616404 1.557350 1.499629 1.612465 1.750604 1.497767 1.271875 1.321991 1.326720 1.585585 1.087741 1.343625 1.248175 1.378002 1.278237 1.199812 1.426349 1.154268 1.169623 1.253099 1.388936 1.194365 1.293789 1.565924 1.343871 1.390519 1.232372 1.197204 1.395890 1.427038 1.222815 1.312182 1.393825 1.386412 1.176984 1.407124 1.180170 1.268136 1.457068 1.145404 1.190987 1.530068 1.184890 1.285352 1.267672 1.362565 1.150040 1.270589 1.401718 1.556294 1.539581 1.369795 1.218329 1.317275 1.299246 1.417262 1.477269 1.516581 1.452476 1.659361 1.396867 1.455925 1.491068 1.622327 1.862683 1.541072 1.654374 1.568296 1.304000 1.465351 1.398340 1.223865 1.654063 1.477115 1.564132 1.842780 1.449047 1.648442 1.724423 1.702958 1.860233 2.032477 1.608491 1.694036 1.967333 1.815657 2.080904 1.882105 1.879090 1.993949 1.956932 1.822551 2.507610 2.057248 1.809188 2.271840 2.284191 1.934102 2.083878 1.889903 2.154809 2.060535 2.035070 2.374718 2.227231 1.822754 2.099559 2.014897 2.386470 2.132268 1.923585 2.396539 2.021517 1.885020 1.909130 2.442164 1.851619 1.824162 2.040643 2.488050 2.285950 2.281272 2.351856 2.587739 3.593642 1.963030 2.541615 2.030890 2.132253 2.029926 2.172094 2.203818 2.186672 2.525450 2.550288 2.552929 2.268868 2.842524 2.786952 2.806847 2.762614 3.123276 3.126797 3.039936 2.902513 2.985070 2.946696 3.055595 2.807200 2.691955 2.873326 2.905134 2.906580 2.958411 2.826271 2.949597 2.822967 2.869223 2.765884 2.825662 2.795550 2.810034 2.792930 2.531747 2.664797 2.573740 2.611528 2.832106 2.659991 2.693231 2.740663 2.779833 2.624564 2.776392 2.664280 2.918958 2.744058 2.703986 2.833264 2.947201 2.761600 2.701142 2.803242 2.911796 3.042590 2.954834 3.102404 2.889690 3.220980 3.455427 3.058337 2.935834 2.927309 3.862477 57.408765 57.407954 57.413004 57.410180 57.416279 57.402029 57.398385 57.416171 57.409604 57.393194 57.407647 57.406646 57.387230 57.390772 57.402441 57.382187 57.401553 57.370536 57.399621 57.399769 57.385148 57.381621 80.070561 80.071066 80.069838 1.013659478186D+03 PT8338.400S 2017-07-30T21:36:10.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.15913 0.83088 0.83647 0.69499 1.03151 1.01708 1.07873 0.03896 0.07995 0.34221 1.15903 0.83140 0.81128 0.76637 0.99978 0.95995 1.19231 0.25990 0.20415 0.52003 1.15904 0.83140 0.81210 0.76642 1.00685 0.95438 1.18916 0.25992 0.20062 0.51699 1.17433 0.81364 0.76866 0.32705 0.91170 0.89718 0.77503 -0.03926 0.06743 0.12282 1.17414 0.81405 0.71671 0.69761 0.85384 0.96228 0.90720 0.07167 0.28364 0.17198 1.17427 0.81414 0.72557 0.62099 0.86237 0.93257 0.87631 0.05344 0.22753 0.10597 1.17418 0.81364 0.75071 0.43127 0.92666 0.93040 0.82724 -0.22648 -0.08262 0.15981 1.17426 0.81418 0.72499 0.61066 0.85624 0.92501 0.89417 0.04132 0.20797 0.12950 1.17419 0.81369 0.76115 0.28800 0.84057 0.97606 0.83452 0.05468 -0.14026 0.17362 1.17425 0.81368 0.75157 0.42213 0.91027 0.93328 0.79877 -0.19483 -0.11660 0.16608 1.17421 0.81372 0.74805 0.45072 0.92191 0.90906 0.82761 -0.10205 -0.17811 0.16604 1.17426 0.81419 0.72517 0.60829 0.87341 0.92491 0.87733 0.05664 0.20797 0.12598 1.17421 0.81413 0.73455 0.65603 0.94707 0.80857 0.92178 0.19168 0.10436 0.10504 1.17427 0.81421 0.72627 0.60002 0.86300 0.92322 0.88799 0.04457 0.20324 0.13020 1.17419 0.81394 0.73924 0.59065 0.92973 0.91313 0.83244 0.20449 0.17184 0.24620 1.17414 0.81400 0.73557 0.55513 0.91011 0.92470 0.86119 0.12953 0.22451 0.24374 1.17433 0.81395 0.74980 0.57085 0.93698 0.91380 0.77844 0.17863 0.05959 0.21921 1.17434 0.81396 0.75018 0.57884 0.90335 0.94993 0.77336 0.07628 0.15926 0.21188 1.17425 0.81426 0.72578 0.59132 0.86890 0.92479 0.88323 0.04729 0.20190 0.13880 1.17438 0.81391 0.76789 0.30339 0.90571 0.88465 0.79579 -0.21556 -0.13003 0.12401 1.17416 0.81436 0.72515 0.68184 0.94693 0.94339 0.85322 0.22655 0.21796 0.09049 1.17439 0.81390 0.76923 0.32428 0.91986 0.86750 0.79334 -0.19597 -0.14890 0.11534 1.17432 0.81396 0.75100 0.58114 0.90574 0.95461 0.77946 0.10434 0.20109 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1.17430 0.81416 0.73582 0.67057 0.94328 0.77098 0.92401 0.18401 0.08762 0.11003 1.17431 0.81424 0.72481 0.61515 0.85249 0.91665 0.88146 0.04394 0.19887 0.13317 1.17423 0.81400 0.73642 0.60286 0.91979 0.89664 0.83742 0.20171 0.18686 0.25615 1.17419 0.81406 0.73376 0.56938 0.89513 0.91729 0.86005 0.13956 0.21866 0.25643 1.17434 0.81397 0.75040 0.56348 0.93346 0.90995 0.78179 0.16260 0.05833 0.21819 1.17435 0.81396 0.75105 0.56796 0.89745 0.95103 0.77400 0.06794 0.14216 0.21310 1.17431 0.81428 0.72422 0.60968 0.85665 0.91820 0.87556 0.04773 0.19368 0.14143 1.17441 0.81398 0.76676 0.32448 0.89275 0.88017 0.79228 -0.19195 -0.12049 0.12261 1.17421 0.81439 0.72449 0.69378 0.93971 0.92992 0.85060 0.21734 0.20954 0.10080 1.17442 0.81397 0.76825 0.34503 0.90242 0.87053 0.78629 -0.17115 -0.15087 0.11474 1.17437 0.81400 0.75048 0.59110 0.88770 0.94932 0.77673 0.10533 0.19316 0.21594 1.17433 0.81403 0.74660 0.58565 0.92868 0.90121 0.79757 0.17487 0.12632 0.22628 1.17425 0.81436 0.72460 0.68690 0.87045 0.91869 0.91298 0.14391 0.22561 0.21745 0.51247 0.22700 0.51402 0.22482 0.51303 0.24889 0.51405 0.27683 0.51296 0.28626 0.51313 0.28678 0.51319 0.29031 0.51309 0.28980 0.51457 0.23209 0.51607 0.21776 0.51325 0.29429 0.51316 0.29395 0.51587 0.25073 0.51634 0.23697 0.51676 0.24732 0.51677 0.25018 0.51387 0.28896 0.51390 0.28855 0.50872 0.25715 0.50597 0.24580 0.50915 0.24161 0.51208 0.24235 0.51190 0.24135 0.51058 0.27766 0.51059 0.27828 0.51057 0.26399 0.49158 0.18206 0.49078 0.17559 0.49015 0.17317 0.49148 0.18099 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 N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.198603 -0.694575 -0.686238 0.191090 -0.618694 -0.377644 0.296492 -0.366846 0.258957 0.344734 0.255508 -0.376633 -0.414791 -0.355097 -0.626083 -0.578505 -0.366503 -0.352991 -0.355756 0.544999 -0.654793 0.546365 -0.458116 -0.475540 -0.689218 0.260528 0.261165 0.238080 0.209120 0.200785 0.200088 0.196498 0.197111 0.253345 0.266173 0.192457 0.192897 0.233397 0.246690 0.235913 0.233048 0.197177 0.197552 0.234134 0.248229 0.249243 0.245573 0.246755 0.211760 0.211124 0.225438 0.326369 0.333632 0.336674 0.327526 1.00000 -2.07781213e+00 -3.06571493e-01 3.17063753e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2813 -0.7792 0.8059 5.3989 -82.5680 -77.5659 -150.0963 21.3766 11.8563 -3.8379 20.8421 25.8442 -46.6862 21.3766 11.8563 -3.8379 -311.5442 130.5335 4.4738 -136.0765 -98.1603 -74.9483 -24.3276 -2.0727 -2.1321 3.8431 -11066.0777 -2535.2088 -768.2530 584.3041 346.9283 338.4572 45.7078 32.1126 82.5187 -2258.6806 -2342.3292 -867.7071 134.3169 135.5354 -36.6324 0 -1019.0606834 8.925E-9 1.091E-5 15.4955607,19.2145052,-34.7100659,15.8929731,8.8149027,-2.853392 C01 [X(C22H30N3)] -2.5343231 -0.1570589 0.2784233 @ -0.000048889 -0.000021905 -0.000008576 -0.000009361 -0.000011238 -0.000008412 0.000006002 0.000016371 0.000000386 0.000007106 0.000061268 -0.000003360 0.000007428 -0.000001078 0.000019280 0.000003665 -0.000023909 -0.000007462 -0.000003322 -0.000021534 -0.000003428 0.000002037 0.000013925 0.000001696 0.000025435 -0.000000821 0.000002954 -0.000016431 -0.000015267 -0.000013126 0.000007869 0.000027533 0.000000353 -0.000000606 -0.000002932 0.000006193 0.000022197 -0.000014314 -0.000013647 -0.000000457 0.000000382 0.000007303 -0.000018494 -0.000008848 -0.000009570 -0.000011507 0.000019674 -0.000002856 0.000020537 -0.000010783 0.000002048 0.000018276 -0.000012077 0.000001669 0.000001642 -0.000010036 0.000004335 0.000013561 0.000009685 -0.000006692 -0.000022555 0.000012214 0.000004189 -0.000002875 -0.000009067 0.000004974 0.000003269 -0.000003353 -0.000008672 0.000002011 0.000004044 -0.000004023 0.000001787 -0.000006589 0.000006776 -0.000004064 -0.000000324 -0.000007500 0.000007074 0.000017374 -0.000006599 0.000000128 -0.000005331 0.000002077 -0.000010304 0.000003133 0.000009590 -0.000002518 -0.000002079 0.000003013 -0.000001853 -0.000007885 -0.000001610 -0.000000622 -0.000003789 0.000006655 0.000003315 -0.000009382 0.000002246 0.000011946 0.000012659 0.000020071 -0.000001098 -0.000002767 0.000008022 -0.000002029 -0.000005660 -0.000000901 -0.000000451 -0.000000369 0.000007149 0.000001985 0.000002588 -0.000002686 -0.000013350 0.000008377 0.000007175 -0.000003009 0.000000176 -0.000013386 0.000001344 0.000008374 -0.000007764 0.000004657 -0.000009933 0.000006210 -0.000001984 -0.000003947 0.000008732 -0.000001329 0.000010259 -0.000000958 0.000001161 0.000006111 -0.000000986 -0.000001026 0.000004741 0.000000501 0.000007021 -0.000000545 -0.000014136 0.000002445 -0.000000353 -0.000001839 -0.000003416 -0.000002936 0.000006892 -0.000001852 -0.000008077 0.000003794 -0.000004742 -0.000007731 0.000010786 0.000003287 0.000004745 -0.000010377 0.000007749 0.000002029 -0.000011033 -0.000001379 -0.000002513 0.000001157 -0.000005412 0.000001712 0.000003368 306.2554999999998 AuxInfo=1/0/N:25,21,19,13,14,12,8,6,5,23,24,17,18,15,16,20,22,10,11,7,4,9,2,3,1/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:55NNNC3CCC3CC3C3C3CCCC3C3C3C3CC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s1;s7;s9s10;s8;s1;s12;s7;s9;s10;s11;s14;s2s15;s13;s3s16;s17s20;s18s22;s19;s5;s5;s6;s6;s8;s8;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s21;s21;s21;s23;s24;s25;s25;s25;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000149273 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C22H30N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2554999999998 1 1 AuxInfo=1/0/N:25,21,19,13,14,12,8,6,5,23,24,17,18,15,16,20,22,10,11,7,4,9,2,3,1/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:55NNNC3CCC3CC3C3C3CCCC3C3C3C3CC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s1;s7;s9s10;s8;s1;s12;s7;s9;s10;s11;s14;s2s15;s13;s3s16;s17s20;s18s22;s19;s5;s5;s6;s6;s8;s8;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s21;s21;s21;s23;s24;s25;s25;s25;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6996.inp" -scrdir="/scratch/" chk=000149273-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000149273 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000042 0.072393 0.023331 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.303604e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2089.2617610651 310 720 310 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F C22H30N3(1+) 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 0 306.2554999999998 AuxInfo=1/0/N:25,21,19,13,14,12,8,6,5,23,24,17,18,15,16,20,22,10,11,7,4,9,2,3,1/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:55NNNC3CCC3CC3C3C3CCCC3C3C3C3CC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s1;s7;s9s10;s8;s1;s12;s7;s9;s10;s11;s14;s2s15;s13;s3s16;s17s20;s18s22;s19;s5;s5;s6;s6;s8;s8;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s21;s21;s21;s23;s24;s25;s25;s25;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2788566 0.1008101 0.0787543 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= 22155 NPrTT= 111300 LenC2= 17817 LenP2D= 53845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 2.11D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 286 286 289 289 290 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1018.57558146131 -1018.72350303019 -0.147921568872 -1018.75554104438 -0.032038014190 -1017.85703630928 0.898504735099 -1018.99885515714 -1.141818847861 -1019.03349511993 -0.034639962787 -1019.05688306687 -0.023387946949 -1019.06046378389 -0.003580717014 -1019.06063434173 -0.000170557843 -1019.06068633014 -0.000051988409 -1019.06069042965 -0.000004099508 -1019.06067038826 0.000020041387 -1019.06068139952 -0.000011011262 -1019.06068033930 0.000001060219 -1019.06068157326 -0.000001233960 -1019.06068162008 -0.000000046812 -1019.06068162379 -0.000000003709 -1019.06068162408 -0.000000000299 -1019.06068162409 -0.000000000002 -1019.06068162412 -0.000000000030 -1019.06068162 20 1.013659503335e+03 -6.523015856724e+03 2.401033910699e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311200 IEndB= 311200 NGot= 939524096 MDV= 939325947 LenX= 939325947 LenY= 939229406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523232 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 1.49D+03 2.91D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 3.78D+02 3.64D+00. 165 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 8.83D-01 6.02D-02. 164 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 2.54D-04 1.11D-03. 82 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 3.09D-08 1.24D-05. 7 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 2.60D-12 1.11D-07. 2 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 3.99D-15 6.64D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 750 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 385.473 60.476 361.681 45.720 0.900 161.088 747.533 161.533 775.772 147.996 8.277 285.431 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9399.600S 2017-07-30T22:15:39.000+02:00 -14.20542 -14.12441 -14.11867 -10.09761 -10.07993 -10.07472 -10.06966 -10.06536 -10.04542 -10.04230 -10.03977 -10.02662 -10.02551 -10.02427 -10.02334 -10.02215 -10.02052 -10.01643 -10.00761 -10.00517 -9.98357 -9.96779 -9.95574 -9.94948 -9.93411 -1.03981 -0.96102 -0.95636 -0.90446 -0.88964 -0.85008 -0.83325 -0.81183 -0.81180 -0.79793 -0.78541 -0.76745 -0.75002 -0.72468 -0.70985 -0.70029 -0.68257 -0.68021 -0.65281 -0.64115 -0.63316 -0.61986 -0.60559 -0.60062 -0.58125 -0.57796 -0.57486 -0.57368 -0.55482 -0.55160 -0.53227 -0.52920 -0.52149 -0.51219 -0.50493 -0.50224 -0.49789 -0.49127 -0.47824 -0.47732 -0.47563 -0.47169 -0.45818 -0.45640 -0.44900 -0.44437 -0.44189 -0.43612 -0.43251 -0.43168 -0.41844 -0.41617 -0.41260 -0.40560 -0.40243 -0.38819 -0.38428 -0.37681 -0.36047 -0.35563 -0.34886 -0.33945 -0.33854 -0.33268 -0.31093 -0.27679 -0.21927 -0.16459 -0.15429 -0.12114 -0.09520 -0.05472 -0.04614 -0.04427 -0.03841 -0.03078 -0.01921 -0.01771 -0.01251 -0.01073 -0.00024 0.00126 0.00422 0.01567 0.01758 0.02040 0.02614 0.03081 0.03329 0.04052 0.04226 0.04300 0.04726 0.04837 0.05957 0.06636 0.06834 0.06980 0.07320 0.07722 0.08174 0.08332 0.08825 0.09617 0.09964 0.10712 0.11094 0.11585 0.12013 0.12222 0.12595 0.12681 0.12805 0.13659 0.13932 0.13995 0.14400 0.15071 0.15292 0.15976 0.16251 0.16697 0.16990 0.17163 0.17546 0.17915 0.18224 0.18523 0.19151 0.19326 0.19945 0.21013 0.21362 0.21617 0.22000 0.22160 0.22685 0.23125 0.23320 0.23797 0.23911 0.24499 0.25161 0.25256 0.25334 0.25787 0.26542 0.26743 0.27319 0.27918 0.28171 0.28522 0.28839 0.29431 0.29962 0.30014 0.30499 0.31102 0.31252 0.31722 0.32548 0.33171 0.33478 0.33943 0.34710 0.36109 0.36557 0.37052 0.38094 0.38931 0.39418 0.40135 0.41022 0.41443 0.41786 0.42375 0.42655 0.42970 0.43961 0.45070 0.45658 0.46326 0.47916 0.48525 0.49548 0.49903 0.51081 0.52829 0.54312 0.54870 0.54970 0.57177 0.58161 0.60342 0.61934 0.62105 0.64078 0.66288 0.66745 0.69851 0.70577 0.72749 0.75119 0.75729 0.77602 0.78406 0.79705 0.80363 0.81045 0.83760 0.84463 0.86127 0.86494 0.88041 0.88172 0.89159 0.89985 0.90912 0.91380 0.92225 0.92705 0.93158 0.94464 0.95025 0.96472 0.96966 0.97601 0.98632 1.00147 1.00762 1.01959 1.03055 1.04110 1.04336 1.04768 1.05860 1.06743 1.07685 1.08702 1.09682 1.10385 1.11302 1.12278 1.13417 1.13715 1.16712 1.18961 1.19683 1.21220 1.23085 1.24363 1.26781 1.27525 1.31622 1.34632 1.35445 1.39203 1.41840 1.46153 1.48477 22.18977 22.34031 22.40484 22.40764 22.43132 22.45203 22.46848 22.49169 22.50216 22.51231 22.53765 22.55080 22.56466 22.57934 22.59134 22.60268 22.60982 22.61078 22.63145 22.64703 22.66529 22.70600 31.37699 31.38533 31.40277 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 N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.198741 -0.694527 -0.686190 0.191064 -0.618314 -0.377718 0.296205 -0.366833 0.259053 0.344756 0.255630 -0.376631 -0.414842 -0.355085 -0.625795 -0.578528 -0.366484 -0.353062 -0.355733 0.544932 -0.654833 0.546311 -0.458143 -0.475505 -0.689238 0.260454 0.261076 0.238074 0.209108 0.200780 0.200084 0.196495 0.197106 0.253362 0.266157 0.192455 0.192893 0.233370 0.246701 0.235900 0.233045 0.197169 0.197546 0.234162 0.248247 0.249266 0.245566 0.246743 0.211763 0.211128 0.225438 0.326359 0.333622 0.336665 0.327516 1.00000 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 N N N C C C C C C C C C C C C C C C C C C C C C C -0.198741 -0.034546 -0.022010 0.191064 -0.096784 0.069465 0.296205 0.034031 0.259053 0.344756 0.255630 0.016970 0.104677 0.030263 -0.392425 -0.331827 -0.130584 -0.120017 0.038983 0.544932 0.076841 0.546311 -0.212577 -0.228762 -0.040908 1.00000 -2.54037568e+00 -8.71578067e-02 2.53796770e-01 3.85473143e+02 6.04762199e+01 3.61680660e+02 4.57201991e+01 8.99896461e-01 1.61087998e+02 -10.9570 -0.0005 0.0003 0.0012 1.9567 6.8121 17.2360 25.2892 43.5019 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8873 24.5633 43.4679 51.4490 59.1764 66.1015 87.5108 95.3007 110.0945 121.4567 130.0520 134.2543 156.1353 168.5848 180.2271 195.2339 209.1640 230.6428 245.4917 258.9390 289.2568 305.5483 315.8706 362.8904 372.0614 389.6511 396.2304 407.4430 418.3909 431.7197 442.9750 450.4757 465.3739 480.0044 494.9946 503.7436 510.6449 519.1477 521.7607 576.6904 580.7212 620.5641 649.3816 682.5086 692.4296 708.3262 722.2073 723.8253 730.0428 735.9966 765.6965 771.5977 806.2135 827.5659 829.5639 838.2319 844.8076 856.4732 860.8482 891.6367 909.3666 942.3532 960.7785 963.6807 974.2778 977.1160 984.0577 994.0228 1012.6345 1019.4526 1033.9666 1054.9970 1061.6840 1069.2209 1078.3473 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