Gaussian 09 GINC-KIMIK2020 CBGUSER 000137439 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.16939999999988 0 1 AuxInfo=1/0/N:14,17,18,19,12,10,8,6,4,5,7,9,11,13,16,15,3,2,1/E:(2,3,4)/CRV:15.3,17.1/rA:51OOO1CCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s1;s2s3s13;s15;s15;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28193.inp" -scrdir="/scratch/" chk=000137439.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 000137439 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 16 16 16 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 1 15.9949146 15.9949146 15.9949146 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 1.0078250 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 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 (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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 2 15 16 16 5 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 16 38 39 40 41 42 17 18 19 43 44 45 46 47 48 49 50 51 1.4577 1.4209 1.3655 1.2243 1.5314 1.5319 1.0969 1.0971 1.5329 1.0968 1.097 1.5301 1.0971 1.0971 1.5307 1.0968 1.0955 1.5303 1.0966 1.0967 1.5338 1.0964 1.0971 1.5285 1.0968 1.0969 1.5262 1.0974 1.0967 1.5205 1.0963 1.0962 1.5089 1.0963 1.0949 1.0947 1.0945 1.0948 1.528 1.5271 1.5281 1.0954 1.0962 1.0955 1.0961 1.096 1.0949 1.096 1.0955 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 5 5 5 6 6 20 4 4 4 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 14 14 36 11 11 11 16 16 38 12 12 12 40 40 41 1 1 1 17 17 18 2 2 3 15 15 15 43 43 44 15 15 15 46 46 47 15 15 15 49 49 50 1 2 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 15 16 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 16 38 39 38 39 39 40 41 42 41 42 42 17 18 19 18 19 19 3 13 13 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 105.3199 106.7068 113.2986 109.2072 109.1029 109.1753 109.0499 106.8015 113.0836 109.2298 109.1511 109.1774 109.168 106.8396 113.3585 109.1672 108.8164 109.1768 109.3408 106.7701 113.1195 109.294 108.0943 109.31 109.9201 106.9088 111.2212 109.5761 109.3992 109.8445 109.5337 107.1766 113.3844 109.6854 108.8186 109.9517 108.3297 106.4186 111.3298 109.685 109.4814 109.4471 109.669 107.1342 114.836 108.0827 109.1684 109.1087 108.8106 106.5141 111.4935 109.8573 109.8652 109.088 109.2147 107.22 111.7675 110.0793 111.1698 107.1931 110.3805 106.0142 110.9916 110.2589 111.0037 108.0872 108.315 108.0787 108.5483 107.5329 108.5645 110.6066 110.8903 110.5911 126.3459 109.8415 123.8018 112.4582 110.8662 111.1352 106.6332 107.2042 108.3181 110.8247 110.807 111.7394 106.3851 108.4459 108.4483 110.8038 112.485 111.1052 106.6177 108.2997 107.3078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 2 2 2 1 1 6 6 6 20 20 20 21 21 21 5 5 5 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 11 11 38 38 39 39 1 1 1 18 18 18 19 19 19 1 1 1 17 17 17 19 19 19 1 1 1 17 17 17 18 18 18 1 1 1 1 2 2 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 2 15 15 15 16 16 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 17 18 19 3 13 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 16 38 39 16 38 39 16 38 39 40 41 42 40 41 42 40 41 42 2 3 2 3 2 3 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 -160.0049 60.0003 179.6914 -60.6269 1.1607 179.9981 -179.5539 58.6531 -57.8294 58.5266 -63.2663 -179.7489 -57.8705 -179.6634 63.854 179.0127 57.0797 -59.0978 -59.05 179.0171 62.8395 57.2996 -64.6334 179.1891 179.092 -58.8747 57.1382 -59.0856 62.9477 178.9606 57.3769 179.4103 -64.5768 177.0669 -61.2926 55.935 -61.0055 60.635 177.8626 55.4706 177.1111 -65.6613 -179.494 -56.1585 59.8862 58.4816 -178.1829 -62.1382 -58.5691 64.7664 -179.1889 -178.4563 -57.171 60.1165 60.0597 -178.6549 -61.3675 -57.4033 63.8821 -178.8305 63.5334 -174.4216 -58.9493 -59.6558 62.3892 177.8615 -175.5708 -53.5258 61.9465 -178.6349 -57.5776 60.1428 59.941 -179.0018 -61.2814 -57.3171 63.7401 -178.5395 61.5679 -179.4294 -62.2649 -59.9196 59.083 176.2475 -175.7567 -56.7541 60.4104 -60.207 -179.948 60.3137 178.2881 58.547 -61.1913 61.3934 -58.3477 -178.086 -118.1282 60.7449 121.1728 -59.9541 6.1477 -174.9792 -67.0794 52.1982 172.7267 175.1688 -65.5535 54.9749 52.0974 171.375 -68.0965 58.8953 -58.9705 179.967 177.2675 59.4017 -61.6608 -59.4876 -177.3535 61.584 -53.1311 66.1017 -173.5743 -172.2981 -53.0653 67.2586 64.6215 -176.1457 -55.8217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 284 306 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 51 51 51 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= 15931 NPrTT= 78310 LenC2= 13014 LenP2D= 39319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.15D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00211 0.00280 0.00321 0.00343 0.00358 0.00362 0.00367 0.00383 0.00387 0.00398 0.00443 0.00491 0.00654 0.01366 0.01621 0.02841 0.03352 0.03434 0.03443 0.03447 0.03462 0.03469 0.03522 0.03551 0.03728 0.03827 0.04410 0.04686 0.04775 0.04789 0.04801 0.04807 0.04815 0.04829 0.04867 0.04882 0.05133 0.05346 0.05539 0.05570 0.05597 0.05617 0.05621 0.05675 0.05762 0.05795 0.06186 0.07629 0.08405 0.08444 0.08457 0.08461 0.08469 0.08471 0.08528 0.08710 0.08751 0.09448 0.11907 0.12265 0.12278 0.12298 0.12301 0.12324 0.12352 0.12462 0.12645 0.12811 0.14565 0.15547 0.15858 0.15931 0.15950 0.15993 0.16007 0.16016 0.16025 0.16094 0.16155 0.16241 0.16331 0.17570 0.19877 0.20806 0.21866 0.21881 0.21909 0.21961 0.22120 0.22221 0.22525 0.22845 0.23597 0.25609 0.25987 0.28769 0.29136 0.29250 0.29299 0.29322 0.29387 0.29499 0.29578 0.29594 0.29999 0.30274 0.30849 0.31596 0.32398 0.33676 0.33853 0.33986 0.34002 0.34005 0.34010 0.34016 0.34026 0.34032 0.34036 0.34039 0.34042 0.34044 0.34058 0.34083 0.34091 0.34098 0.34108 0.34132 0.34139 0.34149 0.34168 0.34181 0.34226 0.34237 0.34259 0.34271 0.34287 0.34337 0.34400 0.34596 0.36608 0.37322 0.39635 0.47771 0.60052 0.92592 RFO step: Lambda=-3.08712140D-08. 1 2 3 0.00164209 0.00000195 0.00000000 0.00000103 0.00000001 0.00000001 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 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 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 2.89966 2.85527 2.68887 2.34457 2.91965 2.92064 2.09805 2.09853 2.92127 2.09795 2.09927 2.92012 2.09821 2.09815 2.92159 2.09834 2.09651 2.92062 2.09843 2.09819 2.92572 2.09667 2.09551 2.92104 2.09832 2.09825 2.92960 2.09016 2.09392 2.91805 2.09638 2.09622 2.88600 2.09343 2.08404 2.09108 2.08939 2.09110 2.91027 2.91932 2.91050 2.08753 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-0.00015 -0.00012 -0.00014 -0.00026 -0.00034 -0.00018 -0.00030 -0.00039 -0.00022 -0.00034 -0.00043 -0.00026 2.89980 2.85531 2.68887 2.34457 2.91968 2.92063 2.09805 2.09854 2.92126 2.09795 2.09927 2.92014 2.09821 2.09815 2.92159 2.09833 2.09651 2.92061 2.09844 2.09819 2.92568 2.09664 2.09553 2.92105 2.09832 2.09825 2.92957 2.09019 2.09392 2.91804 2.09638 2.09621 2.88598 2.09344 2.08405 2.09108 2.08940 2.09111 2.91024 2.91934 2.91049 2.08752 2.08460 2.08861 2.08538 2.08440 2.08738 2.08568 2.08510 2.08887 1.89463 1.95266 1.97826 1.90770 1.90728 1.90676 1.90626 1.85342 1.97935 1.90806 1.90723 1.90711 1.90538 1.85242 1.97841 1.90692 1.90671 1.90733 1.90699 1.85331 1.96811 1.90779 1.89741 1.91019 1.92112 1.85579 1.97905 1.90699 1.90724 1.90628 1.90665 1.85344 2.00315 1.90952 1.90002 1.90724 1.88929 1.84822 1.97820 1.90800 1.90825 1.90572 1.90613 1.85339 1.99927 1.90479 1.91182 1.89037 1.88125 1.87215 1.97244 1.90508 1.90483 1.91130 1.91235 1.85408 1.94699 1.91095 1.95433 1.86366 1.91667 1.86730 1.93732 1.94728 1.93637 1.88120 1.87744 1.88142 1.92456 1.73259 1.91619 1.95333 1.96534 1.95834 2.19259 1.86843 2.22217 1.93566 1.92569 1.92207 1.89512 1.88376 1.90057 1.93277 1.93453 1.90534 1.89723 1.89402 1.89922 1.92947 1.92851 1.92476 1.89156 1.89622 1.89238 -2.03951 1.08387 3.13655 -1.09144 0.11238 -3.02834 -3.13725 1.01314 -1.00729 1.01459 -1.11820 -3.13862 -1.00686 -3.13966 1.12311 3.13985 1.00825 -1.01231 -1.01147 3.14011 1.11955 1.00889 -1.12271 3.13991 3.13170 -1.02260 0.99625 -1.01817 1.11072 3.12958 1.00070 3.12959 -1.13474 -3.14052 -1.00979 1.01127 -1.00915 1.12158 -3.14055 1.01180 -3.14064 -1.11959 3.10637 -1.02597 0.98625 0.97883 3.12968 -1.14129 -1.05475 1.09610 3.10832 3.14083 -1.01218 1.00994 1.00970 3.13987 -1.12119 -1.01063 1.11954 -3.14152 1.06047 -3.10027 -1.05540 -1.09159 1.03085 3.07572 -3.09674 -0.97431 1.07057 3.14031 -1.01157 1.00785 1.00887 3.14017 -1.12359 -1.01081 1.12049 3.13991 1.08366 -3.14051 -1.07244 -1.04665 1.01237 3.08043 -3.06694 -1.00792 1.06014 -1.04932 3.13535 1.03718 3.10605 1.00753 -1.09063 1.07892 -1.01960 -3.11776 -2.37426 0.76823 1.82170 -1.31900 -0.19695 2.94553 -1.23184 0.86874 2.96732 3.14034 -1.04227 1.05631 0.91501 3.01559 -1.16902 1.00439 -1.10278 3.08864 3.03529 0.92811 -1.16365 -1.01882 -3.12600 1.06542 -1.00273 1.09120 -3.10007 3.12893 -1.06032 1.03160 0.90626 3.00019 -1.19108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.009283 0.001642 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.448267e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 2 15 16 16 5 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 16 38 39 40 41 42 17 18 19 43 44 45 46 47 48 49 50 51 1.5344 1.5109 1.4229 1.2407 1.545 1.5455 1.1102 1.1105 1.5459 1.1102 1.1109 1.5453 1.1103 1.1103 1.546 1.1104 1.1094 1.5455 1.1104 1.1103 1.5482 1.1095 1.1089 1.5457 1.1104 1.1103 1.5503 1.1061 1.1081 1.5442 1.1094 1.1093 1.5272 1.1078 1.1028 1.1066 1.1057 1.1066 1.5401 1.5448 1.5402 1.1047 1.1031 1.1052 1.1035 1.103 1.1046 1.1037 1.1034 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 5 5 5 6 6 20 4 4 4 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 14 14 36 11 11 11 16 16 38 12 12 12 40 40 41 1 1 1 17 17 18 2 2 3 15 15 15 43 43 44 15 15 15 46 46 47 15 15 15 49 49 50 1 2 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 15 16 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 16 38 39 38 39 39 40 41 42 41 42 42 17 18 19 18 19 19 3 13 13 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 108.5607 111.8879 113.3439 109.3053 109.2783 109.2495 109.2216 106.1931 113.4111 109.3253 109.273 109.2686 109.1698 106.1358 113.3575 109.2573 109.2458 109.2799 109.2634 106.1867 112.7656 109.3069 108.7149 109.4486 110.0692 106.3272 113.3893 109.2619 109.2792 109.2225 109.2422 106.1939 114.7695 109.4078 108.8635 109.2766 108.2521 105.8933 113.3431 109.3195 109.3338 109.1903 109.2137 106.1911 114.5476 109.1414 109.5348 108.3126 107.784 107.2701 113.0134 109.154 109.1383 109.5096 109.568 106.2303 111.5555 109.4947 111.9729 106.7827 109.813 106.9847 110.9997 111.5695 110.9463 107.785 107.5699 107.798 110.2671 99.2703 109.7954 111.9182 112.5993 112.207 125.6291 107.048 127.3229 110.8992 110.335 110.1313 108.5818 107.9308 108.8963 110.7412 110.8402 109.1665 108.7041 108.5182 108.8171 110.5566 110.4913 110.2779 108.3811 108.6476 108.4211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 2 2 2 1 1 6 6 6 20 20 20 21 21 21 5 5 5 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 11 11 38 38 39 39 1 1 1 18 18 18 19 19 19 1 1 1 17 17 17 19 19 19 1 1 1 17 17 17 18 18 1 1 1 1 2 2 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 2 15 15 15 16 16 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 16 17 18 19 3 13 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 16 38 39 16 38 39 16 38 39 40 41 42 40 41 42 40 41 42 2 3 2 3 2 3 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 -116.7692 62.1154 179.7259 -62.515 6.4675 -173.4937 -179.7595 58.0383 -57.7227 58.1235 -64.0787 -179.8397 -57.6981 -179.9003 64.3387 179.8866 57.7562 -58.0127 -57.9653 179.9043 64.1355 57.7936 -64.3368 179.8943 179.4344 -58.5854 57.0844 -58.3319 63.6483 179.3182 57.3401 179.3204 -65.0098 -179.9491 -57.8674 57.9313 -57.8314 64.2503 -179.9509 57.9599 -179.9584 -64.1596 177.9815 -58.7855 56.5042 56.0812 179.3141 -65.3962 -60.4324 62.8005 178.0902 179.9567 -57.9926 57.8655 57.853 179.9037 -64.2382 -57.9032 64.1475 -179.9944 60.7492 -177.6389 -60.4714 -62.5539 59.058 176.2254 -177.4404 -55.8285 61.339 179.9227 -57.9611 57.7431 57.8001 179.9163 -64.3796 -57.9191 64.1971 179.9012 62.1055 -179.9133 -61.4243 -59.9589 58.0223 176.5113 -175.7165 -57.7353 60.7537 -60.1197 179.6447 59.4289 177.9637 57.7281 -62.4877 61.819 -58.4167 -178.6325 -136.0328 44.0068 104.369 -75.5913 -11.2869 168.7528 -70.5767 49.7736 170.0192 179.9309 -59.7189 60.5268 52.4303 172.7806 -66.9738 57.5643 -63.1704 176.982 173.924 53.1893 -66.6583 -58.3655 -179.1002 61.0523 -57.4376 62.5409 -177.6105 179.2919 -60.7295 59.119 51.9442 171.9228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.16939999999988 AuxInfo=1/0/N:14,17,18,19,12,10,8,6,4,5,7,9,11,13,16,15,3,2,1/E:(2,3,4)/CRV:15.3,17.1/rA:51OOO1CCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s1;s2s3s13;s15;s15;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4615354 0.1168061 0.0980007 -9.90762 -9.89515 -9.89183 -9.88544 -9.88258 -9.88172 -9.88096 -9.88034 -9.87986 -9.87975 -9.87865 -9.87837 -9.87806 -9.87162 -1.08154 -0.96936 -0.88704 -0.74478 -0.73275 -0.72194 -0.70968 -0.68344 -0.65172 -0.63496 -0.62978 -0.61552 -0.57898 -0.55257 -0.52798 -0.51573 -0.50992 -0.50732 -0.49230 -0.45424 -0.44531 -0.43915 -0.43128 -0.42001 -0.40907 -0.39867 -0.39500 -0.38886 -0.38487 -0.38049 -0.37013 -0.36682 -0.35804 -0.35377 -0.35232 -0.34871 -0.33792 -0.33564 -0.32513 -0.32213 -0.32053 -0.31617 -0.31195 -0.30924 -0.29264 -0.29242 -0.29008 -0.28423 -0.28101 -0.27988 -0.27864 -0.27638 -0.27347 -0.27268 -0.24822 -0.21993 -0.21356 -0.05252 -0.03332 0.06008 0.07906 0.08961 0.09207 0.09423 0.09826 0.10416 0.11234 0.11444 0.12065 0.12453 0.12555 0.12753 0.13062 0.13664 0.14775 0.15066 0.15380 0.15567 0.16169 0.16377 0.16740 0.16936 0.17090 0.17511 0.17853 0.18099 0.18471 0.18814 0.19139 0.19489 0.19897 0.20455 0.20632 0.20749 0.21295 0.21421 0.21639 0.22118 0.22434 0.23463 0.23523 0.23704 0.24002 0.24951 0.25014 0.25590 0.26565 0.27004 0.27219 0.27746 0.27863 0.28091 0.29257 0.30046 0.30432 0.30742 0.31261 0.31370 0.32054 0.32353 0.33918 0.34431 0.34889 0.36191 0.36602 0.37550 0.37925 0.38309 0.38603 0.39118 0.39977 0.40949 0.41168 0.41712 0.43016 0.43296 0.44766 0.45300 0.45563 0.46138 0.47426 0.48667 0.49779 0.50894 0.51741 0.52072 0.52568 0.52753 0.53659 0.54146 0.54674 0.56537 0.57142 0.58755 0.61984 0.68659 0.71065 0.73059 0.75122 0.77957 0.79471 0.82526 0.83674 0.84358 0.85712 0.87490 0.88239 0.89905 0.91126 0.92357 0.94115 0.95884 0.96343 0.97263 0.98368 0.99106 0.99943 1.01028 1.01887 1.03395 1.03927 1.04813 1.05747 1.07728 1.08248 1.09556 1.10122 1.11890 1.12958 1.13655 1.14168 1.14656 1.14892 1.15194 1.15979 1.17776 1.18607 1.19148 1.20179 1.20904 1.21434 1.23359 1.23593 1.25526 1.28009 1.30512 1.30907 1.31484 1.34295 1.39245 1.41694 1.46208 1.54013 1.69370 1.69982 1.76103 22.41283 22.48299 22.49608 22.55006 22.57871 22.60462 22.63080 22.63467 22.63768 22.65266 22.65705 22.66825 22.68271 22.69502 22.70458 22.70628 41.47773 41.51049 41.54876 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 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-0.00610 0.01105 -0.01446 0.04101 -0.02078 -0.01103 0.01552 -0.04950 0.09431 -0.00171 0.00721 -0.01473 -0.01097 -0.00981 -0.00831 -0.02068 -0.07740 0.00179 0.00980 0.02808 0.03007 -0.04280 -0.03517 0.04914 -0.04168 -0.03882 -0.02544 0.03533 -0.07462 0.02529 0.06469 -0.06865 -0.10638 0.09673 0.07551 -0.04501 0.00773 0.03526 0.08117 -0.11211 -0.00314 0.03266 0.01029 -0.01049 -0.00647 -0.01023 0.00701 -0.04518 -0.00697 0.00565 -0.00336 -0.00391 -0.00074 -0.01630 -0.03750 -0.00479 0.00086 0.00603 0.02123 -0.01830 -0.00119 -0.01348 0.02006 0.06524 0.01561 0.02700 0.03990 0.00003 -0.01875 -0.00298 0.00297 -0.02240 0.01603 0.01354 -0.00371 -0.00342 0.04498 0.02415 -0.04556 0.01191 0.04404 0.01297 0.04570 0.00252 0.00170 -0.00103 0.00492 -0.00763 0.01538 0.02018 0.01691 0.09456 0.00514 -0.02468 0.02895 -0.00952 -0.00675 0.01001 0.01035 -0.00268 0.01393 0.01017 -0.01187 -0.03301 0.04532 0.05770 0.01747 -0.04816 0.05092 -0.00546 -0.04280 0.02198 -0.02280 -0.00625 -0.01682 0.00880 0.00138 0.02520 -0.00215 0.02157 -0.02691 -0.02360 -0.00345 0.01495 0.05027 -0.02463 -0.02938 -0.01541 0.03637 -0.04275 0.00838 -0.02965 -0.01796 0.00033 0.04420 -0.00315 -0.01897 -0.02791 -0.01445 -0.03221 0.02377 0.04865 0.02793 0.01980 0.02136 0.02349 -0.00933 0.03468 0.04491 0.00300 -0.00986 0.03778 0.00562 -0.12070 0.08239 -0.02786 -0.06591 -0.05632 -0.02877 -0.20820 0.01189 0.04954 -0.04228 0.04959 -0.19231 -0.02263 0.05730 0.00975 0.16452 -0.24568 -0.08839 0.08691 -0.11266 -0.13860 -0.06079 -0.00550 -0.23755 0.34967 -0.27076 -0.17515 -0.11433 -0.56061 -0.09421 0.01540 0.10472 0.62356 -0.14899 -0.39338 -0.02697 0.24477 -0.13513 -0.35163 0.07986 0.18942 0.04470 0.04664 -0.04010 0.04611 -0.00766 -0.26963 -0.00183 0.33546 -0.50458 0.04123 0.36480 -0.13825 0.07900 0.01590 -0.00887 0.01124 -0.01608 -0.02479 -0.00923 -0.04179 -0.00094 0.02341 0.00133 0.00095 0.00039 0.00092 0.00236 -0.00221 0.00805 0.00040 0.00123 0.00095 -0.00043 -0.00012 -0.00001 0.00022 -0.00152 0.00091 0.00013 -0.00042 0.00032 0.00008 -0.00044 0.00009 0.00015 -0.00001 -0.00049 -0.00002 -0.00001 -0.00037 -0.00006 0.00357 -0.00005 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00251 0.00356 0.00248 -0.00065 0.00108 -0.00159 -0.00012 -0.00041 0.00130 -0.00586 0.01868 0.00062 0.00576 -0.01260 -0.00867 -0.00657 -0.00495 -0.01208 -0.02902 0.00350 0.00006 0.00472 0.00575 -0.01061 -0.01278 0.04116 -0.04307 -0.03267 -0.02014 0.03256 -0.05404 0.02950 0.05410 -0.05152 -0.06238 0.09036 0.06114 -0.04387 0.01308 0.02941 0.05677 -0.08931 -0.00414 0.02429 0.00367 -0.01907 -0.02184 -0.00181 0.00448 -0.04933 -0.00727 0.00336 -0.00371 -0.00314 -0.00058 -0.01650 -0.05676 -0.01629 0.04663 -0.15573 0.37293 -0.32849 0.06338 0.08465 0.38327 0.30488 0.17469 0.00574 0.10404 -0.06702 -0.26234 0.12982 -0.03465 -0.12711 0.15238 0.11489 -0.07145 0.07198 0.04429 0.10795 -0.67399 0.23500 0.34696 0.73556 0.99273 -0.02787 -0.02579 -0.02328 -0.19126 -0.10394 0.19408 0.20171 0.49523 1.30709 0.20519 -0.11290 1.25097 0.01735 0.01468 0.21960 -0.16239 0.00549 -0.23877 0.07692 0.15847 -0.08141 -0.03358 0.30680 0.38093 -0.18120 0.13623 0.04054 -0.27542 0.28583 -0.40526 0.05327 -0.06862 0.13923 0.12659 -0.07924 0.14481 -0.08838 -0.18543 -0.10706 0.18918 0.04586 0.28519 -0.18985 -0.15577 -0.22307 0.31386 -0.11816 0.31866 -0.22249 -0.06417 0.10983 0.13067 -0.13057 -0.24764 -0.07710 -0.23627 -0.00209 0.27270 0.47924 0.10390 0.25409 -0.14092 0.15148 0.03829 0.12179 -0.01218 0.02290 0.30500 -0.08388 0.05391 -0.46037 0.03792 0.15853 -0.29877 0.00008 0.39586 -0.05156 0.59092 -0.05932 -0.12042 -0.19154 0.41390 0.20827 -0.68275 0.21765 -0.87623 0.81528 0.44086 -0.18791 0.31421 0.41624 0.17923 -0.05761 0.40256 -0.72039 0.47908 0.27507 0.09327 0.90846 -0.01091 -0.01436 -0.19030 -1.03106 0.24400 0.78423 0.06018 -0.77592 0.31510 0.71745 -0.29999 -0.46824 -0.03015 -0.03446 -0.00493 -0.35460 0.21244 0.71997 0.11072 -0.31663 0.33006 -0.09200 -0.21676 0.22858 -0.16526 -0.16474 0.18000 0.01870 -0.01665 -0.10723 0.02070 0.29234 0.01499 -0.05285 -0.00469 -0.00042 0.00700 -0.01517 -0.03533 0.03181 -0.13166 -0.02242 -0.03451 -0.00823 0.00249 0.00018 0.00107 -0.00172 0.02086 -0.01343 -0.00762 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 3.0126 -0.6423 -1.5032 3.4275 -143.3018 -107.9348 -120.8322 3.6282 7.5608 -2.8404 -19.2789 16.0881 3.1907 3.6282 7.5608 -2.8404 27.2223 -2.9786 0.5291 -48.9391 1.6524 -45.5668 -26.5370 4.2629 0.3201 13.7132 -12316.8388 -2686.7018 -539.9103 166.8777 129.6538 54.8566 -11.9432 -13.4151 -2.0847 -2292.0788 -2011.8522 -551.1580 -31.6979 3.2228 6.5193 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:14,17,18,19,12,10,8,6,4,5,7,9,11,13,16,15,3,2,1/E:(2,3,4)/CRV:15.3,17.1/rA:51OOO1CCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s1;s2s3s13;s15;s15;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4462948 0.1111526 0.0938333 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= 241 241 241 241 241 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 15931 NPrTT= 78310 LenC2= 12843 LenP2D= 38699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.26D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 240 240 240 241 241 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -852.752276206860 -852.688364008379 0.063912198480 -853.031953486891 -0.343589478512 -850.086404141377 2.945549345513 -853.065521858661 -2.979117717284 -853.200927821769 -0.135405963108 -853.357734762171 -0.156806940402 -853.362759497391 -0.005024735220 -853.364004173800 -0.001244676409 -853.364050141069 -0.000045967269 -853.364056032062 -0.000005890992 -853.364525700254 -0.000469668193 -853.364526160930 -0.000000460676 -853.364526054890 0.000000106040 -853.364526192552 -0.000000137662 -853.364526207584 -0.000000015031 -853.364526207919 -0.000000000336 -853.364526207973 -0.000000000054 -853.364526207971 0.000000000002 -853.364526208 19 8.501940693805e+02 -4.962284247222e+03 1.771616609806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916113. IVT= 215248 IEndB= 215248 NGot= 939524096 MDV= 414898544 LenX= 414898544 LenY= 414833587 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18524716e+00 -2.52708300e-01 -5.91401513e-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 8 8 8 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 1 -0.043151090 -0.014210207 0.025844051 0.014293114 0.008758765 -0.021025842 -0.022133226 -0.002004057 0.023222297 -0.000291178 -0.000716565 0.003579124 -0.000090141 0.001405186 -0.003593377 -0.003969285 0.001791024 -0.005026733 0.002028477 -0.002475999 0.004119174 -0.002480606 0.002120380 0.009496034 0.001767534 0.001120383 -0.004542012 -0.000920839 0.000103958 -0.011408326 -0.000386084 0.005468175 0.008515105 0.000717650 -0.000994771 0.005742237 0.002787853 -0.003481622 -0.012398272 0.006125480 -0.002089144 -0.002402148 0.037376434 -0.022769134 -0.012039070 0.003156171 0.034234882 -0.009427751 0.011975288 -0.000008670 0.005292427 -0.014618851 0.004685020 0.006294567 0.003068126 -0.006798308 -0.010713122 0.002224126 0.006040200 -0.005371330 -0.002663783 -0.005262712 -0.006216187 0.002601750 0.005195764 0.006286924 -0.002321767 -0.006119136 0.005421016 -0.002106189 -0.005919898 0.005378549 0.003054877 0.005033256 0.005737813 0.001999862 0.006287800 -0.005197840 -0.002717189 -0.005279053 -0.006236240 -0.001901938 -0.005541165 -0.005398570 0.002232674 0.005586441 -0.005446152 -0.002252863 -0.006132684 0.004792450 0.001936011 0.004732670 0.005289712 0.002074442 0.005382090 0.005294663 -0.001547809 -0.005839496 0.005163998 -0.006035713 0.001569800 0.002608830 0.001758784 0.005244835 -0.004878459 -0.003442976 -0.004418699 -0.005812952 0.000490384 0.006016726 -0.005283267 -0.005851595 0.003284862 -0.001253932 0.004921986 -0.001905223 -0.003876349 0.002988651 0.004385366 0.005160115 0.007549528 -0.002777111 -0.002272977 -0.000994833 -0.005565057 0.004649777 0.000463258 0.002824955 -0.004780820 -0.002139857 -0.000105651 0.006470508 0.003289900 -0.005180286 0.000819572 -0.004603597 -0.002624674 -0.003553376 0.000843814 0.001558807 0.006143814 0.005029291 -0.001108157 -0.002437835 -0.005792026 -0.002854396 -0.000607327 0.002506227 0.004795516 -0.000231039 0.003151744 -0.005444987 0.000108550 0.043151090 0.008453291 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -853.385304789042 -853.385332655008 -0.000027865966 -853.385653563980 -0.000320908972 -853.385652134403 0.000001429577 -853.385654015015 -0.000001880612 -853.385653991543 0.000000023472 -853.385654062558 -0.000000071016 -853.385654065198 -0.000000002640 -853.385654065366 -0.000000000167 -853.385654065412 -0.000000000046 -853.385654065 10 8.488853101067e+02 -4.904692244852e+03 1.743774300248e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916113. IVT= 215248 IEndB= 215248 NGot= 939524096 MDV= 414898544 LenX= 414898544 LenY= 414833587 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.837563 -18.813166 -18.762756 -10.026636 -9.968258 -9.917211 -9.901872 -9.893246 -9.891449 -9.889661 -9.887953 -9.887904 -9.887669 -9.886566 -9.886481 -9.885463 -9.884700 -9.884077 -9.878144 -1.023542 -0.956572 -0.858990 -0.738893 -0.726182 -0.716249 -0.704686 -0.679127 -0.647796 -0.630025 -0.626607 -0.612845 -0.575963 -0.543072 -0.524064 -0.512224 -0.507640 -0.504383 -0.474726 -0.444319 -0.438961 -0.427764 -0.420837 -0.410867 -0.406674 -0.400757 -0.392045 -0.384828 -0.379498 -0.377473 -0.366068 -0.361622 -0.355509 -0.353921 -0.348138 -0.343307 -0.336680 -0.331148 -0.326717 -0.325152 -0.317466 -0.311742 -0.309619 -0.308383 -0.295707 -0.291776 -0.290671 -0.288074 -0.280741 -0.278242 -0.276056 -0.273352 -0.270610 -0.261075 -0.253604 -0.229368 -0.218149 -0.076906 -0.044693 0.055610 0.072525 0.079824 0.085905 0.088531 0.091285 0.096967 0.106062 0.111521 0.117197 0.118066 0.121342 0.122123 0.129298 0.134320 0.143669 0.146003 0.147227 0.148388 0.158422 0.160664 0.160902 0.163126 0.166069 0.168459 0.171906 0.173780 0.178260 0.179955 0.182969 0.187550 0.191385 0.194356 0.196215 0.199133 0.199842 0.203753 0.206585 0.209116 0.213780 0.221575 0.227571 0.233425 0.238817 0.240622 0.243065 0.252207 0.258277 0.263224 0.264515 0.272961 0.275086 0.280067 0.285582 0.292012 0.302686 0.308764 0.310312 0.314067 0.321078 0.322567 0.335398 0.342300 0.345481 0.356107 0.359666 0.366912 0.373189 0.375300 0.380732 0.384570 0.385525 0.392715 0.398190 0.405073 0.415537 0.428679 0.428747 0.446163 0.447037 0.456164 0.476227 0.484600 0.486524 0.496170 0.500693 0.509118 0.516651 0.520937 0.526362 0.540136 0.552632 0.560947 0.575767 0.594290 0.609544 0.671647 0.709228 0.725764 0.757265 0.757925 0.790253 0.798591 0.822232 0.833849 0.844084 0.874936 0.879834 0.890796 0.916114 0.919073 0.930613 0.945122 0.957031 0.960712 0.977836 0.982097 0.988323 0.993056 1.014291 1.017131 1.025339 1.035777 1.039985 1.057683 1.070526 1.084865 1.088883 1.098087 1.104954 1.117400 1.125828 1.130335 1.138965 1.142651 1.151018 1.156187 1.167424 1.174542 1.184798 1.188765 1.190117 1.215334 1.241338 1.255624 1.259171 1.283297 1.292148 1.299090 1.320337 1.363334 1.393566 1.462676 1.549348 1.643014 1.711444 1.745336 22.394195 22.465302 22.485913 22.541299 22.571837 22.597948 22.623308 22.628711 22.630411 22.642484 22.648295 22.653960 22.669179 22.682924 22.693030 22.693891 41.466776 41.492396 41.551700 29.116144 29.118002 29.116666 15.956637 15.961649 15.956153 15.958415 15.955708 15.958012 15.958049 15.957981 15.955675 15.956017 15.958107 15.958945 15.958159 15.958181 15.958225 15.957731 2.528306 2.752062 2.659596 1.350144 1.359013 1.578629 1.425062 1.417476 1.446413 1.363166 1.350747 1.468757 1.499793 1.600951 1.493120 1.186339 1.256974 1.470139 1.866157 1.386372 1.266764 1.049645 1.186689 1.182208 1.072664 1.246039 1.048769 1.389056 1.134466 1.266567 1.149452 1.126546 1.254510 1.390129 1.125857 1.252997 1.188201 1.389633 1.349415 1.092655 1.501763 1.173996 1.301566 1.314149 1.530553 1.237658 1.213084 1.432433 1.187733 1.144649 1.170832 1.045829 1.009614 2.407695 1.534881 2.447476 2.492815 3.429650 2.314971 1.007945 1.827954 1.313401 1.090461 0.976004 0.979490 1.103206 1.176230 1.472316 1.387006 1.155218 1.189468 1.220559 1.083670 1.029732 1.200911 1.279493 1.217543 1.051745 1.063744 1.279629 1.095331 0.858943 1.009605 0.994830 1.223010 1.156706 1.202032 0.872833 1.269198 1.269404 1.191990 1.380560 1.297794 1.233610 1.188862 1.270099 1.202702 1.272552 1.350430 1.352509 1.528820 1.537148 1.349288 1.423859 1.627262 1.549919 1.652994 1.403040 1.402393 1.267672 1.380020 1.256098 1.536055 1.292800 1.611248 1.074389 1.188207 1.254774 1.249732 1.180946 1.614675 1.365514 1.752076 1.689247 1.867912 1.329047 2.206187 1.787734 1.769344 2.372457 1.897883 1.974768 1.743943 2.115421 2.247268 2.402370 2.253190 1.707447 1.896415 2.165611 1.895334 2.178492 2.401295 2.295701 2.765116 2.867364 1.666643 2.559650 2.208058 1.719934 2.154567 1.349783 1.584276 1.736789 2.093643 2.554335 2.453444 2.291558 2.417089 2.240325 2.488947 2.475059 2.457748 2.473701 3.081475 3.028838 3.014912 2.983315 2.830471 2.997011 2.928548 3.022291 3.091891 2.991674 2.484222 3.083657 3.053492 3.002297 3.038247 3.008452 2.928108 2.879215 2.658662 2.835247 2.691021 2.575487 2.616698 2.731314 2.698025 2.664531 2.557226 2.633108 2.709319 2.628346 2.677346 2.624069 2.650835 2.564495 2.679704 2.606898 2.752035 2.611131 2.774050 2.756263 2.776793 2.743618 2.868216 2.775269 2.826581 2.871543 2.750729 2.811881 2.863597 5.319990 4.972647 5.183243 57.407550 57.417417 57.416483 57.416512 57.414078 57.410041 57.402049 57.387879 57.398439 57.390457 57.387539 57.388735 57.381596 57.376349 57.374518 57.371151 105.850868 105.838212 105.841924 8.488853101067D+02 PT14944.300S 2017-07-12T00:35:36.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13267 0.85887 0.98183 0.94361 1.16232 0.91715 1.24264 0.33751 0.18296 0.38791 1.13266 0.85882 0.98557 0.90598 1.22174 0.93071 1.18713 0.39106 0.15966 0.38688 1.13251 0.85916 0.97887 0.83648 1.03589 1.30874 1.04604 0.28323 0.44219 0.27567 1.17427 0.81418 0.72491 0.60333 0.87588 0.91275 0.88420 0.07497 0.19133 0.14496 1.17426 0.81417 0.72412 0.61341 0.87461 0.91425 0.88474 0.06468 0.17511 0.14353 1.17427 0.81419 0.72513 0.60233 0.87637 0.91227 0.88424 0.07083 0.18778 0.14317 1.17426 0.81419 0.72455 0.60476 0.87475 0.91566 0.88611 0.06652 0.19955 0.14344 1.17427 0.81420 0.72546 0.60164 0.87570 0.91428 0.88381 0.06845 0.19361 0.13986 1.17425 0.81419 0.72335 0.62191 0.86918 0.91945 0.88837 0.06399 0.16982 0.13976 1.17427 0.81421 0.72650 0.59576 0.87451 0.91482 0.88288 0.05907 0.18509 0.13556 1.17426 0.81422 0.72521 0.62253 0.89666 0.88155 0.89610 0.12530 0.15279 0.13394 1.17426 0.81425 0.72610 0.58828 0.87233 0.91545 0.88714 0.06660 0.18665 0.14026 1.17420 0.81419 0.72933 0.64243 0.93093 0.87185 0.90590 0.18372 0.11961 0.15331 1.17422 0.81433 0.72673 0.66878 0.89688 0.91763 0.90793 0.17510 0.22262 0.19912 1.17442 0.81397 0.75831 0.39143 0.82158 0.79813 0.91477 0.00398 -0.03902 0.01360 1.17454 0.81391 0.81048 0.20293 0.80546 0.84993 0.82449 0.11152 0.05341 0.10289 1.17420 0.81426 0.72635 0.68836 0.88465 0.92613 0.92332 0.15780 0.20985 0.22060 1.17420 0.81426 0.72651 0.70002 0.93027 0.88355 0.92001 0.20752 0.16812 0.20150 1.17420 0.81427 0.72753 0.67979 0.93280 0.93045 0.87097 0.23774 0.21710 0.13200 0.51943 0.28186 0.51936 0.28474 0.51928 0.28175 0.51936 0.28255 0.51944 0.28256 0.51934 0.28248 0.51950 0.27831 0.52153 0.27353 0.51937 0.28070 0.51924 0.28381 0.51922 0.26696 0.51872 0.27726 0.51905 0.28517 0.51905 0.28645 0.51597 0.24489 0.51806 0.27188 0.51968 0.27951 0.51963 0.27867 0.51132 0.24967 0.51534 0.25348 0.51573 0.27253 0.51638 0.26629 0.51571 0.27274 0.51384 0.24539 0.51212 0.25650 0.51330 0.27524 0.51184 0.25301 0.51176 0.25068 0.51063 0.27094 0.51254 0.25497 0.51314 0.24839 0.51320 0.28060 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 O O O 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 H -0.147465 -0.160206 -0.198764 -0.400779 -0.382882 -0.390566 -0.403774 -0.391258 -0.384293 -0.362665 -0.422565 -0.371316 -0.525458 -0.703335 0.348832 0.250453 -0.725533 -0.725948 -0.716859 0.198701 0.195891 0.198973 0.198083 0.198006 0.198187 0.202192 0.204933 0.199923 0.196952 0.213813 0.204023 0.195777 0.194500 0.239143 0.210060 0.200814 0.201702 0.239012 0.231180 0.211736 0.217339 0.211550 0.240767 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13286 0.85875 0.99418 0.94900 1.06537 0.85393 1.32839 0.33758 0.21604 0.43362 1.13279 0.85876 0.99028 0.92446 1.22347 0.87601 1.18266 0.43597 0.18028 0.39933 1.13255 0.85911 0.98048 0.84816 1.02711 1.30456 1.04196 0.32831 0.44313 0.24522 1.17431 0.81421 0.72343 0.61885 0.86650 0.90718 0.87743 0.07047 0.18826 0.14380 1.17431 0.81420 0.72292 0.62522 0.86576 0.90768 0.87778 0.06205 0.17926 0.14144 1.17431 0.81421 0.72366 0.61820 0.86609 0.90722 0.87764 0.06864 0.18764 0.14265 1.17430 0.81422 0.72297 0.62017 0.86621 0.90871 0.87918 0.06839 0.20196 0.14137 1.17431 0.81422 0.72386 0.61776 0.86659 0.90704 0.87734 0.06636 0.18173 0.14352 1.17430 0.81422 0.72186 0.63478 0.86116 0.91259 0.88191 0.06480 0.16781 0.14115 1.17432 0.81423 0.72490 0.61170 0.86563 0.90668 0.87679 0.06095 0.17990 0.13836 1.17431 0.81425 0.72350 0.63934 0.88861 0.87461 0.88805 0.12151 0.15754 0.12285 1.17431 0.81428 0.72450 0.60691 0.86089 0.90828 0.87946 0.06533 0.17854 0.14397 1.17425 0.81420 0.72736 0.66203 0.92253 0.85457 0.90526 0.19261 0.10368 0.15765 1.17427 0.81436 0.72497 0.68420 0.88591 0.91101 0.90154 0.17324 0.22407 0.20277 1.17460 0.81394 0.75933 0.43726 0.79532 0.79397 0.88004 -0.00058 -0.00260 0.02422 1.17471 0.81390 0.81433 0.25417 0.75582 0.84248 0.82134 0.14059 0.04016 0.06911 1.17423 0.81428 0.72558 0.69905 0.91260 0.91367 0.89183 0.20880 0.19490 0.17645 1.17424 0.81427 0.72647 0.70576 0.91118 0.87415 0.92949 0.18292 0.16163 0.22784 1.17424 0.81431 0.72709 0.68612 0.90601 0.92665 0.88387 0.19001 0.22400 0.15531 0.51378 0.29345 0.51371 0.29506 0.51363 0.29326 0.51333 0.29740 0.51378 0.29503 0.51370 0.29355 0.51379 0.29102 0.51552 0.28144 0.51365 0.29736 0.51366 0.29640 0.51331 0.27729 0.51383 0.28710 0.51349 0.29837 0.51357 0.29894 0.51186 0.25739 0.51328 0.28283 0.51419 0.29131 0.51419 0.29075 0.50602 0.25256 0.51031 0.24566 0.51093 0.27914 0.51140 0.27333 0.51095 0.27960 0.51067 0.26344 0.50727 0.24303 0.50869 0.27891 0.50832 0.25536 0.50833 0.24939 0.50699 0.28443 0.50931 0.26284 0.50878 0.25520 0.50847 0.28798 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 O O O 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 H -0.169717 -0.204010 -0.210576 -0.384437 -0.370621 -0.380272 -0.397474 -0.372728 -0.374581 -0.353456 -0.404567 -0.356481 -0.514139 -0.696330 0.324493 0.273387 -0.711397 -0.707955 -0.687602 0.192771 0.191230 0.193107 0.189275 0.191189 0.192744 0.195199 0.203032 0.188993 0.189938 0.209397 0.199072 0.188136 0.187490 0.230748 0.203889 0.194505 0.195067 0.241419 0.244032 0.209929 0.215267 0.209454 0.225888 0.249704 0.212402 0.236314 0.242279 0.208576 0.227846 0.236024 0.203548 0.00000 1.14321952e+00 -6.27569995e-02 -3.07534254e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9058 -0.1595 -0.7817 3.0133 -141.0725 -107.3139 -122.5996 0.2563 4.2677 -3.9245 -17.4105 16.3481 1.0624 0.2563 4.2677 -3.9245 17.8602 1.9306 11.6497 -53.2522 19.1850 -23.6292 -20.2505 5.3545 3.0658 16.8474 -12700.6396 -2756.3618 -576.6526 -71.4730 63.7456 -49.8396 -41.9136 -14.1955 -34.7175 -2377.6887 -2133.6683 -560.8004 -63.6914 10.9079 -27.6541 0 -853.3856541 5.519E-9 8.784E-6 -12.9442922,12.1544277,0.7898645,0.1905321,3.1729636,-2.9177811 C01 [X(C16H32O3)] 1.1432195 -0.062757 -0.3075343 @ -0.000018327 -0.000018204 0.000001848 0.000004946 -0.000002636 -0.000017649 -0.000021157 -0.000004250 0.000003205 0.000008831 -0.000001410 -0.000009620 -0.000012037 0.000003223 0.000009836 -0.000006295 0.000000831 0.000002987 0.000003837 -0.000006563 -0.000014696 0.000007467 0.000000615 -0.000005769 -0.000013680 -0.000014437 0.000006928 -0.000007942 0.000002030 0.000003967 0.000015717 -0.000010087 -0.000031276 0.000009271 0.000001806 -0.000007981 0.000002651 -0.000008316 0.000015824 -0.000005130 0.000005964 -0.000006291 0.000033180 -0.000005347 0.000028977 0.000032244 0.000027150 -0.000011011 -0.000004168 0.000008480 -0.000006283 0.000007334 -0.000010644 0.000006738 0.000010088 0.000016245 0.000013249 -0.000001879 0.000001964 -0.000004233 0.000000455 -0.000005195 -0.000003033 0.000002403 0.000000519 -0.000006845 -0.000003165 0.000004296 0.000003166 0.000000447 0.000003327 0.000000922 0.000000860 0.000003443 -0.000003218 -0.000004848 0.000002199 -0.000001016 0.000005918 -0.000006437 -0.000002572 0.000000926 -0.000003573 -0.000002796 -0.000003381 0.000002324 -0.000001998 0.000003050 0.000012577 -0.000013545 -0.000003449 0.000010833 -0.000004175 0.000000629 0.000004359 -0.000002511 0.000002037 0.000001753 0.000001429 -0.000003929 0.000002619 0.000002097 -0.000007399 0.000004998 -0.000001227 -0.000000421 -0.000001975 0.000000050 -0.000002158 -0.000000339 -0.000001878 -0.000011182 0.000003271 0.000006505 0.000000909 -0.000001854 -0.000004970 0.000001449 0.000005885 0.000000580 0.000002144 0.000000590 -0.000000070 -0.000001396 0.000000108 0.000004720 0.000003832 -0.000000777 0.000009679 -0.000003202 0.000001607 0.000005695 -0.000003227 -0.000004856 -0.000000635 0.000000004 0.000003192 0.000009923 -0.000001737 0.000000655 0.000010885 0.000000601 -0.000003845 0.000010601 -0.000009077 -0.000009287 0.000006004 -0.000008803 -0.000006873 -0.000004671 -0.000003241 -0.000009958 0.000004154 240.16939999999988 AuxInfo=1/0/N:14,17,18,19,12,10,8,6,4,5,7,9,11,13,16,15,3,2,1/E:(2,3,4)/CRV:15.3,17.1/rA:51OOO1CCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s1;s2s3s13;s15;s15;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000137439 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C16H32O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:14,17,18,19,12,10,8,6,4,5,7,9,11,13,16,15,3,2,1/E:(2,3,4)/CRV:15.3,17.1/rA:51OOO1CCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s1;s2s3s13;s15;s15;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29943.inp" -scrdir="/scratch/" chk=000137439-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 000137439 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 16 16 16 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 1 15.9949146 15.9949146 15.9949146 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 1.0078250 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 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 (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| 0.000149 0.000030 0.064321 0.024186 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.349480e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1458.6469937387 254 584 254 76 76 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 51 51 51 1.00e+00 60 F C16H32O3 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 0 240.16939999999988 AuxInfo=1/0/N:14,17,18,19,12,10,8,6,4,5,7,9,11,13,16,15,3,2,1/E:(2,3,4)/CRV:15.3,17.1/rA:51OOO1CCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s1;s2s3s13;s15;s15;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4462949 0.1111526 0.0938333 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= 15931 NPrTT= 78310 LenC2= 12843 LenP2D= 38699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.26D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 240 240 240 241 241 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -852.815255737102 -852.707134760109 0.108120976993 -852.997310797549 -0.290176037440 -851.142234349051 1.855076448498 -853.173837126242 -2.031602777191 -853.260285544932 -0.086448418690 -853.377292038640 -0.117006493707 -853.384612497759 -0.007320459119 -853.385181892475 -0.000569394716 -853.385227123166 -0.000045230691 -853.385233234120 -0.000006110954 -853.385638439571 -0.000405205451 -853.385638774404 -0.000000334833 -853.385638572324 0.000000202080 -853.385638884767 -0.000000312443 -853.385638915392 -0.000000030625 -853.385638916741 -0.000000001350 -853.385638916858 -0.000000000117 -853.385638916900 -0.000000000041 -853.385638917 19 8.488853326336e+02 -4.904692259739e+03 1.743774294449e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916545. IVT= 215680 IEndB= 215680 NGot= 939524096 MDV= 414898112 LenX= 414898112 LenY= 414833155 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= 32385 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523328 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532715656. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 2.06D+02 3.49D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 6.50D+01 2.45D+00. 153 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 1.11D-01 3.10D-02. 151 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 3.23D-05 5.23D-04. 60 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 2.33D-09 3.94D-06. 3 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 1.25D-13 4.25D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 673 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.447 -8.476 205.394 2.937 2.818 158.571 276.768 1.006 322.101 16.910 4.317 287.067 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4065.200S 2017-07-12T00:52:43.000+02:00 -18.83756 -18.81317 -18.76276 -10.02664 -9.96826 -9.91722 -9.90187 -9.89325 -9.89145 -9.88966 -9.88795 -9.88790 -9.88767 -9.88656 -9.88648 -9.88546 -9.88470 -9.88407 -9.87814 -1.02354 -0.95657 -0.85899 -0.73889 -0.72618 -0.71625 -0.70468 -0.67913 -0.64779 -0.63003 -0.62661 -0.61285 -0.57596 -0.54307 -0.52406 -0.51222 -0.50764 -0.50438 -0.47473 -0.44432 -0.43896 -0.42776 -0.42084 -0.41087 -0.40668 -0.40076 -0.39204 -0.38483 -0.37950 -0.37747 -0.36607 -0.36162 -0.35551 -0.35392 -0.34814 -0.34331 -0.33668 -0.33115 -0.32672 -0.32515 -0.31747 -0.31174 -0.30962 -0.30838 -0.29571 -0.29178 -0.29067 -0.28807 -0.28074 -0.27824 -0.27606 -0.27335 -0.27061 -0.26108 -0.25360 -0.22937 -0.21815 -0.07691 -0.04470 0.05561 0.07253 0.07982 0.08590 0.08853 0.09128 0.09697 0.10606 0.11152 0.11719 0.11807 0.12134 0.12212 0.12930 0.13431 0.14367 0.14600 0.14723 0.14839 0.15842 0.16066 0.16090 0.16312 0.16606 0.16846 0.17190 0.17378 0.17826 0.17995 0.18297 0.18755 0.19139 0.19435 0.19621 0.19913 0.19984 0.20375 0.20659 0.20911 0.21378 0.22157 0.22757 0.23342 0.23881 0.24062 0.24307 0.25221 0.25827 0.26322 0.26451 0.27296 0.27508 0.28007 0.28558 0.29200 0.30268 0.30877 0.31031 0.31406 0.32107 0.32256 0.33539 0.34230 0.34548 0.35611 0.35966 0.36691 0.37318 0.37530 0.38073 0.38457 0.38552 0.39270 0.39818 0.40507 0.41553 0.42867 0.42874 0.44616 0.44703 0.45615 0.47621 0.48460 0.48652 0.49616 0.50069 0.50912 0.51666 0.52094 0.52636 0.54015 0.55263 0.56095 0.57577 0.59429 0.60954 0.67164 0.70921 0.72576 0.75726 0.75792 0.79025 0.79859 0.82223 0.83385 0.84408 0.87493 0.87983 0.89079 0.91611 0.91907 0.93061 0.94512 0.95703 0.96071 0.97784 0.98210 0.98833 0.99306 1.01429 1.01714 1.02534 1.03577 1.03999 1.05768 1.07053 1.08486 1.08888 1.09808 1.10495 1.11740 1.12583 1.13033 1.13896 1.14265 1.15102 1.15619 1.16742 1.17454 1.18480 1.18876 1.19012 1.21534 1.24133 1.25562 1.25917 1.28329 1.29215 1.29909 1.32034 1.36333 1.39357 1.46268 1.54935 1.64301 1.71144 1.74534 22.39419 22.46530 22.48592 22.54130 22.57184 22.59795 22.62331 22.62871 22.63041 22.64248 22.64830 22.65396 22.66918 22.68293 22.69304 22.69390 41.46677 41.49239 41.55170 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 O O O 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 H -0.169714 -0.203986 -0.210548 -0.384425 -0.370612 -0.380268 -0.397477 -0.372727 -0.374516 -0.353443 -0.404664 -0.356461 -0.514161 -0.696366 0.324529 0.273303 -0.711442 -0.707948 -0.687653 0.192765 0.191226 0.193105 0.189270 0.191186 0.192741 0.195192 0.203038 0.188991 0.189937 0.209388 0.199064 0.188134 0.187484 0.230768 0.203912 0.194500 0.195061 0.241442 0.244056 0.209935 0.215276 0.209463 0.225898 0.249721 0.212405 0.236326 0.242290 0.208586 0.227852 0.236014 0.203552 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 O O O C C C C C C C C C C C C C C C C -0.169714 -0.203986 -0.210548 -0.000434 0.011763 0.003658 0.000753 0.006200 0.033936 0.022175 0.030016 0.033101 -0.028663 -0.061693 0.324529 0.273303 -0.023419 -0.020745 -0.020234 0.00000 -1.14006222e+00 1.02116629e-01 -3.08605501e-01 2.05446721e+02 -8.47625452e+00 2.05393845e+02 2.93739842e+00 2.81796754e+00 1.58570917e+02 -8.8222 -0.0010 -0.0008 -0.0004 6.0194 8.2079 10.3307 20.6581 25.0385 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.8012 20.4411 24.9243 40.4563 46.1802 50.8463 58.3884 65.0011 80.1902 90.9929 114.8480 118.9277 135.1647 149.8224 155.7082 165.8110 178.3998 209.5184 222.0774 229.8795 233.8525 239.1793 248.7555 256.5666 280.6692 329.2138 338.4376 365.1995 374.2721 408.4707 431.5656 443.7620 465.9868 491.5444 509.7516 579.1043 649.3720 716.5966 719.8924 723.9215 730.7520 751.3820 782.7110 788.4914 815.8154 827.2569 835.7754 869.8288 887.6731 908.9686 913.2392 918.1851 937.2751 953.8670 962.3814 988.6068 998.8694 1017.2208 1022.2819 1024.8895 1027.4618 1034.9431 1065.8677 1077.3899 1080.4700 1088.3112 1093.5665 1111.9017 1124.0550 1177.6289 1184.3266 1187.1713 1210.2466 1218.0099 1238.3512 1252.0223 1254.0932 1263.0312 1264.5412 1279.2804 1282.3938 1287.0258 1290.7593 1297.3531 1298.4352 1315.9452 1331.5102 1345.6649 1347.2289 1354.6266 1356.6733 1361.2551 1370.7600 1375.8712 1388.4891 1397.7583 1443.5214 1453.7663 1457.0876 1460.0583 1460.8439 1461.9924 1464.1599 1465.4304 1466.6055 1469.3233 1469.9482 1473.9596 1476.0331 1477.1360 1482.2999 1487.6313 1490.2546 1497.2510 1685.4028 2947.8925 2949.0820 2950.2544 2952.1389 2955.9414 2961.3428 2967.5560 2969.0619 2971.2545 2980.9074 2984.1032 2985.6160 2986.9907 2990.7259 2992.1812 2995.9238 3001.0443 3005.7198 3012.7765 3024.1235 3033.6543 3040.8579 3050.2814 3067.6678 3070.0852 3079.0896 3080.5166 3087.7449 3096.9837 3099.1533 3103.0215 3106.1991 4.2581 3.5666 3.7493 3.3557 2.3799 2.6622 3.6933 3.3473 2.5432 1.9758 3.5649 2.0471 2.1070 1.9951 1.2257 2.0283 2.7744 2.6190 1.4881 1.9940 1.1448 1.1885 2.9278 3.1594 2.6748 2.6719 2.7675 3.0607 2.4421 2.5565 3.0055 3.1185 2.7595 2.7600 3.3043 5.2562 3.2703 2.0516 1.0855 1.2891 1.3325 1.2718 2.5001 1.9415 2.5753 4.2667 1.9357 1.7968 1.8830 1.5993 1.5958 1.5520 2.1693 1.2081 1.3310 4.6861 2.7594 1.3693 1.4204 1.9775 1.6013 3.1144 2.8263 2.3839 2.1407 2.2137 1.5690 2.0135 2.9069 1.6830 1.8171 1.4830 1.4573 1.3335 1.3627 1.3096 3.0046 2.6709 1.4158 1.1048 1.1352 1.2093 1.1018 1.1343 1.1114 1.3913 1.3641 1.4410 1.4118 1.6702 1.6222 1.5435 1.2137 1.2322 1.2170 1.2085 1.0471 1.0834 1.0907 1.0724 1.0720 1.0549 1.0677 1.0704 1.0528 1.0630 1.0738 1.0588 1.0647 1.0550 1.0842 1.0914 1.0962 1.0554 10.8416 1.0586 1.0586 1.0590 1.0592 1.0595 1.0591 1.0588 1.0595 1.0365 1.0953 1.0789 1.0827 1.0360 1.0359 1.0969 1.0351 1.0971 1.0701 1.1007 1.1032 1.1035 1.1040 1.1021 1.1007 1.0993 1.0970 1.0991 1.0993 1.0994 1.1007 1.1002 1.1004 0.0002 0.0009 0.0014 0.0032 0.0030 0.0041 0.0074 0.0083 0.0096 0.0096 0.0277 0.0171 0.0227 0.0264 0.0175 0.0329 0.0520 0.0677 0.0432 0.0621 0.0369 0.0401 0.1067 0.1225 0.1241 0.1706 0.1868 0.2405 0.2016 0.2513 0.3298 0.3618 0.3530 0.3929 0.5059 1.0386 0.8125 0.6207 0.3314 0.3980 0.4192 0.4231 0.9024 0.7112 1.0099 1.7204 0.7966 0.8010 0.8742 0.7785 0.7841 0.7709 1.1228 0.6476 0.7263 2.6984 1.6221 0.8348 0.8746 1.2239 0.9960 1.9654 1.8918 1.6304 1.4724 1.5448 1.1055 1.4666 2.1640 1.3752 1.5017 1.2314 1.2576 1.1656 1.2313 1.2096 2.7842 2.5103 1.3338 1.0653 1.0999 1.1802 1.0816 1.1249 1.1040 1.4196 1.4249 1.5374 1.5098 1.8057 1.7591 1.6851 1.3437 1.3744 1.3824 1.3911 1.2856 1.3490 1.3643 1.3469 1.3479 1.3284 1.3486 1.3543 1.3342 1.3522 1.3670 1.3554 1.3668 1.3563 1.4036 1.4230 1.4343 1.3940 18.1448 5.4203 5.4245 5.4309 5.4390 5.4543 5.4724 5.4938 5.5031 5.3915 5.7343 5.6604 5.6860 5.4460 5.4591 5.7862 5.4738 5.8217 5.6958 5.8862 5.9444 5.9836 6.0149 6.0416 6.1027 6.1047 6.1277 6.1453 6.1753 6.2126 6.2288 6.2418 6.2552 0.2008 1.4223 0.1923 0.4939 0.4518 1.1295 2.0930 0.4852 0.4133 0.4488 0.3769 0.0904 0.4317 0.0153 0.1265 0.8050 0.9745 0.2072 0.1888 1.0899 0.0768 0.2575 2.4920 1.2217 1.7297 2.8067 1.4881 0.7710 0.5481 1.0722 0.9997 3.4489 0.4829 0.4094 1.5345 6.6450 0.9978 8.2670 15.6537 1.1708 8.8923 1.1959 0.4307 7.3719 22.1870 6.5683 2.4142 8.1461 5.8126 18.5053 1.4760 1.2420 2.6633 0.0165 10.3269 7.2264 67.6069 4.7667 1.0869 32.7864 1.5035 13.7917 0.7456 9.8733 0.0752 19.6703 5.5758 4.4843 19.7092 115.6215 0.3521 2.3826 1.2503 6.3534 1.0174 0.6616 27.4437 12.8829 6.2769 0.1568 0.3541 0.3851 3.2886 0.3846 1.0172 4.2349 7.9933 0.9421 2.3845 0.5422 0.4392 2.6452 32.3331 33.5574 11.2048 12.5905 0.5845 16.2328 18.7786 0.1947 0.2265 2.8747 0.0430 3.4748 4.1886 7.5058 5.7014 5.9451 3.6388 9.1724 2.1447 0.7990 35.2800 24.1955 171.1336 0.5445 0.0285 0.0917 2.0945 1.3042 47.9122 81.8488 145.2575 37.5590 2.0125 13.7885 11.3850 18.0258 17.6679 1.2699 16.8642 1.2674 17.2482 2.4723 9.9953 5.8930 261.8401 53.9385 96.5764 54.8344 22.6582 17.8886 19.5353 22.6400 14.3379 31.7146 30.2401 8 8 8 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 1 -0.12 0.02 -0.01 -0.07 -0.01 0.00 0.01 0.04 -0.01 0.07 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