Gaussian 09 GINC-KIMIK2024 CBGUSER 000178391 EM64L-G09RevD.01 13-Sep-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 286.2194999999998 0 1 AuxInfo=1/0/N:15,17,18,23,21,22,5,6,14,20,8,10,11,7,9,12,13,4,16,19,3,2,1/E:(2,3)(7,8)(12,13)(16,17)/CRV:4.3,5.3,6.3,10.3,19.3,20.3/rA:54OONCCCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s2s4;s3;s8;s3;s3;s1s10;s1s11;s9;s9;s14;s12;s13;s2;s16s19;s16;s19;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2536.inp" -scrdir="/scratch/" chk=000178391.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 000178391 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 21 21 22 22 23 12 13 7 19 8 10 11 5 6 7 24 6 25 26 27 28 29 30 9 31 32 14 15 33 12 34 35 13 36 37 17 38 18 39 16 40 41 42 43 44 20 21 45 46 47 48 49 50 20 22 51 23 52 23 53 54 1.4315 1.4325 1.4268 1.3611 1.4619 1.4697 1.4693 1.4974 1.4973 1.4901 1.0831 1.5007 1.0834 1.083 1.0832 1.0831 1.0963 1.0978 1.5424 1.0983 1.098 1.5455 1.535 1.0959 1.5323 1.0985 1.0967 1.5334 1.0984 1.0932 1.524 1.0964 1.5282 1.0966 1.5097 1.097 1.0987 1.0952 1.0957 1.0934 1.3858 1.3856 1.0956 1.0955 1.0943 1.0943 1.0942 1.0952 1.3948 1.3949 1.0853 1.3948 1.0861 1.3949 1.0865 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 12 7 8 8 10 5 5 6 6 7 4 4 6 6 25 4 4 5 5 27 2 2 2 4 4 29 3 3 3 9 9 31 8 8 8 14 14 15 3 3 3 12 12 34 3 3 3 13 13 36 1 1 1 10 10 17 1 1 1 11 11 18 9 9 9 16 16 40 9 9 9 42 42 43 14 14 20 12 12 12 45 45 46 13 13 13 48 48 49 2 2 20 16 16 19 16 16 23 19 19 23 21 21 22 1 2 3 3 3 4 4 4 4 4 5 5 5 5 5 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 20 20 20 21 21 21 22 22 22 23 23 23 13 19 10 11 11 7 24 7 24 24 25 26 25 26 26 27 28 27 28 28 4 29 30 29 30 30 9 31 32 31 32 32 14 15 33 15 33 33 12 34 35 34 35 35 13 36 37 36 37 37 10 17 38 17 38 38 11 18 39 18 39 39 16 40 41 40 41 41 42 43 44 43 44 44 20 21 21 45 46 47 46 47 47 48 49 50 49 50 50 20 22 22 19 51 51 23 52 52 23 53 53 22 54 54 113.5518 117.0727 110.7342 110.7375 109.5023 119.0251 118.9328 119.0202 116.6736 113.2562 117.6576 119.2301 117.727 117.6667 114.1903 118.6774 117.8298 117.6987 117.7015 114.4207 109.5094 108.1647 111.9556 108.9772 109.3339 108.8464 112.0607 110.981 109.2043 109.4711 108.161 106.7821 111.3157 111.3124 109.6832 108.967 109.9971 105.3971 109.829 110.1038 110.0569 109.9908 109.0348 107.7919 110.8699 109.9072 112.5253 108.9681 106.6984 107.7331 110.502 107.4581 109.2965 110.8935 110.5816 108.0167 110.4392 111.502 105.7687 113.4646 108.0295 107.227 114.079 111.1955 110.2684 106.9432 109.5575 104.2983 111.5196 110.2545 111.8215 107.6374 108.5292 106.8785 119.3427 119.3336 121.3237 111.0316 110.3377 111.3336 106.6421 108.7587 108.5887 112.4031 110.6956 110.2983 107.8388 106.9279 108.5175 120.0151 119.9839 120.001 119.3377 118.8782 121.7609 119.3346 121.3506 119.3127 119.9947 120.3317 119.6736 120.0084 120.0011 119.9904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 12 12 12 19 19 19 7 7 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 7 7 24 24 7 7 24 24 5 5 5 6 6 6 24 24 24 25 25 26 26 3 3 3 31 31 31 32 32 32 8 8 8 15 15 15 33 33 33 8 8 8 14 14 14 33 33 33 3 3 3 34 34 34 35 35 35 3 3 3 36 36 36 37 37 37 1 1 1 10 10 10 38 38 38 1 1 1 11 11 11 39 39 39 9 9 40 40 41 41 14 14 21 21 14 14 20 20 2 2 22 22 2 2 20 20 16 16 52 52 19 19 53 53 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 12 12 12 13 13 13 7 7 7 19 19 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 10 17 38 11 18 39 4 29 30 20 22 9 31 32 9 31 32 12 34 35 12 34 35 13 36 37 13 36 37 25 26 25 26 27 28 27 28 2 29 30 2 29 30 2 29 30 27 28 27 28 14 15 33 14 15 33 14 15 33 16 40 41 16 40 41 16 40 41 42 43 44 42 43 44 42 43 44 1 17 38 1 17 38 1 17 38 1 18 39 1 18 39 1 18 39 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 20 21 20 21 20 21 19 51 19 51 23 52 23 52 16 51 16 51 23 53 23 53 22 54 22 54 21 54 21 54 -56.1181 -177.2314 65.791 54.7534 -72.3702 171.398 -150.6636 90.694 -29.2284 -29.9705 150.0082 -176.3279 60.9467 -56.5071 62.0025 -60.7229 -178.1767 179.0825 -59.6535 59.0338 -58.5247 62.7394 -178.5733 -179.8191 59.6475 -60.411 57.79 -62.7434 177.1981 -143.5958 1.8294 1.758 147.1833 -1.5549 143.6924 -143.1841 2.0633 109.7331 -132.1296 -13.2697 179.6608 -62.2019 56.6581 -37.4776 80.6597 -160.4804 143.6429 0.2222 0.6797 -142.7411 56.9405 178.7253 -65.0276 -179.4823 -57.6975 58.5496 -63.4883 58.2966 174.5436 -159.7937 -38.7527 76.4345 77.0691 -161.8898 -46.7027 -38.0077 83.0334 -161.7795 -66.9732 52.5427 171.3014 56.1659 175.6818 -65.5595 174.1817 -66.3024 52.4563 57.2608 176.3112 -63.8885 -64.0711 54.9793 174.7797 177.9289 -63.0207 56.7797 -55.0955 70.9334 -170.3278 65.9937 -167.9775 -49.2387 -177.9435 -51.9147 66.8241 59.3246 -58.6934 -179.3398 -61.5424 -179.5604 59.7932 177.136 59.118 -61.5285 69.4182 -169.9221 -49.8086 -56.0447 64.615 -175.2715 -175.2441 -54.5844 65.5291 90.0025 -90.0152 -33.3728 146.6095 -145.8433 34.1389 179.9786 1.6994 -0.0033 -178.2824 -179.9791 -0.4981 0.0027 179.4838 179.9854 -1.7869 0.0066 178.2344 -179.9883 0.0316 -0.0095 -179.9896 -0.0056 179.9002 -179.4973 0.4084 0.009 -179.8967 179.9892 0.0835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 313 324 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 54 54 54 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= 20100 NPrTT= 100257 LenC2= 17328 LenP2D= 52887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.08D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 313 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00234 0.00308 0.00346 0.00379 0.00447 0.00503 0.00659 0.00814 0.00990 0.01154 0.01549 0.01644 0.02041 0.02071 0.02129 0.02150 0.02158 0.02177 0.02193 0.02207 0.02221 0.02256 0.02302 0.02423 0.03136 0.03162 0.03362 0.03479 0.03582 0.03858 0.04018 0.04041 0.04300 0.04492 0.04598 0.04716 0.04938 0.05139 0.05310 0.05444 0.05493 0.05547 0.05560 0.05625 0.05675 0.05696 0.05730 0.05746 0.05889 0.05984 0.06533 0.07240 0.08013 0.08854 0.08946 0.09036 0.09205 0.09504 0.09795 0.10165 0.10566 0.11063 0.11295 0.12919 0.13030 0.13645 0.13668 0.14731 0.15109 0.15448 0.15891 0.15984 0.15995 0.16000 0.16000 0.16001 0.16003 0.16012 0.16015 0.16026 0.16035 0.16084 0.16121 0.16476 0.16744 0.17362 0.17831 0.18446 0.19364 0.20248 0.21917 0.21953 0.22116 0.22638 0.23588 0.24214 0.24878 0.25245 0.26630 0.27255 0.27689 0.28453 0.28870 0.29014 0.29269 0.29612 0.30155 0.30547 0.31645 0.32473 0.33200 0.33727 0.33787 0.33829 0.33859 0.33910 0.33953 0.33972 0.34056 0.34070 0.34090 0.34105 0.34130 0.34174 0.34179 0.34189 0.34213 0.34234 0.34290 0.34322 0.34349 0.34370 0.34441 0.34479 0.35073 0.35227 0.35266 0.35289 0.35572 0.35612 0.35619 0.35630 0.35642 0.35927 0.36445 0.39040 0.39782 0.41315 0.43028 0.43156 0.46487 0.47073 0.47856 0.48718 0.53398 RFO step: Lambda=-7.05699845D-08. 1 2 3 0.00172568 0.00000143 0.00000000 0.00000065 0.00000018 0.00000018 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 2.80235 2.80360 2.79263 2.65706 2.80351 2.80439 2.80324 2.89814 2.90805 2.85081 2.06913 2.90358 2.06581 2.06781 2.06949 2.06593 2.09865 2.10048 2.93077 2.11572 2.09504 2.94824 2.91776 2.09664 2.91452 2.11813 2.09042 2.91912 2.11636 2.08823 2.88969 2.09992 2.91263 2.08979 2.87368 2.09268 2.09473 2.09350 2.09044 2.08720 2.68601 2.67477 2.08726 2.08490 2.08884 2.08565 2.09258 2.08590 2.67385 2.68040 2.07005 2.67754 2.07167 2.65916 2.06785 2.07108 1.97504 2.05274 1.99011 1.97354 1.91238 2.09383 2.03679 2.07460 2.04024 1.99086 2.05941 2.05125 2.06671 2.06169 1.99386 2.06112 2.05930 2.05843 2.06903 1.99084 1.87780 1.90462 1.91407 1.93848 1.93404 1.89464 1.96920 1.94439 1.88308 1.90769 1.89395 1.86159 1.92025 1.93296 1.89150 1.95531 1.87590 1.88562 1.92150 1.95192 1.90107 1.89467 1.90650 1.88747 1.93135 1.93500 1.91172 1.89754 1.90649 1.88082 1.92381 1.84669 1.90337 1.97403 1.88922 1.92585 1.91584 1.95694 1.79563 1.97604 1.89954 1.91056 1.98487 1.86396 1.89218 1.91761 1.92199 1.87957 1.93456 1.94456 1.93378 1.88150 1.88173 1.88538 2.07974 2.12574 2.07758 1.92823 1.92079 1.93395 1.88647 1.89904 1.89432 1.94244 1.92017 1.91940 1.88808 1.90569 1.88692 2.17219 2.01156 2.09943 2.10155 2.06888 2.11268 2.09907 2.08732 2.09677 2.08126 2.07439 2.12752 2.10746 2.09278 2.08294 -0.95178 -3.09174 1.11996 0.94288 -1.26937 2.96274 3.10341 0.99852 -1.07479 0.03728 -3.10215 -2.69882 1.43094 -0.60680 1.38431 -0.76911 -2.80685 2.99934 -1.17593 0.90927 -1.05205 1.05586 3.14107 -2.98899 1.18725 -0.88612 1.05320 -1.05374 -3.12711 -2.50385 -0.00343 0.02302 2.52344 -0.03848 2.47168 -2.53959 -0.02943 1.45199 -2.74778 -0.64036 2.67483 -1.52494 0.58247 -1.09002 0.99339 3.10081 2.51837 -0.00343 -0.01119 -2.53298 1.16343 -2.94853 -0.88303 -2.94611 -0.77489 1.29061 -0.92232 1.24891 -2.96878 -2.81848 -0.70026 1.32065 1.30644 -2.85852 -0.83762 -0.76233 1.35589 -2.90639 -1.01714 1.07806 -3.10553 1.13397 -3.05401 -0.95441 -3.08621 -0.99100 1.10860 0.99222 3.05549 -1.08814 -1.14972 0.91354 3.05309 3.07900 -1.14092 0.99863 -0.98460 1.21684 -2.93755 1.14447 -2.93728 -0.80848 -3.09060 -0.88915 1.23964 1.07135 -1.01052 -3.10578 -1.03628 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-0.00016 0.00014 0.00000 -0.00020 -0.00006 0.00000 0.00016 -0.00007 -0.00006 0.00003 0.00000 0.00004 -0.00003 -0.00001 0.00002 -0.00003 -0.00009 0.00004 0.00005 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00010 0.00002 -0.00001 0.00010 0.00000 0.00000 0.00008 -0.00008 0.00002 -0.00007 0.00005 -0.00007 0.00007 -0.00001 0.00006 0.00004 -0.00010 0.00002 0.00004 -0.00005 0.00009 0.00024 0.00027 0.00000 -0.00032 -0.00014 -0.00007 -0.00016 -0.00011 -0.00026 -0.00026 0.00050 0.00052 0.00049 0.00005 0.00007 0.00003 -0.00049 -0.00044 -0.00042 0.00004 0.00009 0.00010 0.00054 0.00080 0.00078 0.00014 0.00039 0.00037 -0.00007 -0.00012 0.00001 -0.00004 -0.00011 -0.00021 -0.00005 -0.00015 -0.00036 -0.00023 -0.00037 -0.00035 -0.00021 -0.00036 -0.00042 -0.00028 -0.00043 -0.00005 -0.00008 0.00001 -0.00003 -0.00114 -0.00109 -0.00118 -0.00103 -0.00098 -0.00107 -0.00107 -0.00102 -0.00111 -0.00007 -0.00020 -0.00008 -0.00007 -0.00020 -0.00008 -0.00007 -0.00020 -0.00008 -0.00061 -0.00059 -0.00061 -0.00049 -0.00047 -0.00050 -0.00049 -0.00047 -0.00049 -0.00022 -0.00033 -0.00043 -0.00027 -0.00037 -0.00048 -0.00025 -0.00035 -0.00046 -0.00004 0.00038 0.00022 -0.00013 0.00029 0.00013 -0.00016 0.00026 0.00009 -0.00021 -0.00022 -0.00024 -0.00015 -0.00016 -0.00018 -0.00012 -0.00013 -0.00014 0.00057 0.00049 0.00044 0.00039 0.00030 0.00026 0.00044 0.00036 0.00031 -0.00026 -0.00026 -0.00017 -0.00018 -0.00013 -0.00014 -0.00003 0.00000 -0.00003 0.00000 0.00006 0.00001 0.00006 0.00001 -0.00005 -0.00008 -0.00005 -0.00008 0.00009 0.00002 0.00009 0.00001 -0.00002 -0.00003 0.00003 0.00003 -0.00005 -0.00005 0.00002 0.00003 2.80234 2.80364 2.79250 2.65691 2.80340 2.80427 2.80319 2.89811 2.90804 2.85080 2.06914 2.90359 2.06581 2.06782 2.06950 2.06593 2.09866 2.10052 2.93079 2.11572 2.09503 2.94821 2.91771 2.09667 2.91455 2.11813 2.09045 2.91923 2.11637 2.08821 2.88965 2.09992 2.91269 2.08976 2.87381 2.09266 2.09471 2.09351 2.09044 2.08720 2.68602 2.67473 2.08727 2.08490 2.08884 2.08562 2.09256 2.08590 2.67385 2.68040 2.07005 2.67756 2.07165 2.65915 2.06785 2.07108 1.97516 2.05273 1.99018 1.97382 1.91249 2.09389 2.03675 2.07454 2.04024 1.99088 2.05948 2.05126 2.06675 2.06172 1.99377 2.06111 2.05931 2.05842 2.06913 1.99077 1.87784 1.90470 1.91409 1.93849 1.93398 1.89455 1.96923 1.94452 1.88300 1.90759 1.89397 1.86159 1.92037 1.93288 1.89144 1.95533 1.87590 1.88561 1.92149 1.95194 1.90109 1.89471 1.90645 1.88746 1.93131 1.93506 1.91174 1.89733 1.90669 1.88080 1.92383 1.84665 1.90350 1.97392 1.88929 1.92579 1.91570 1.95726 1.79547 1.97618 1.89953 1.91036 1.98481 1.86396 1.89234 1.91754 1.92194 1.87960 1.93456 1.94460 1.93376 1.88149 1.88175 1.88536 2.07964 2.12578 2.07764 1.92822 1.92081 1.93393 1.88647 1.89904 1.89433 1.94243 1.92007 1.91942 1.88807 1.90579 1.88693 2.17219 2.01164 2.09935 2.10158 2.06881 2.11273 2.09900 2.08739 2.09677 2.08132 2.07444 2.12741 2.10748 2.09281 2.08289 -0.95168 -3.09150 1.12022 0.94288 -1.26969 2.96260 3.10334 0.99836 -1.07490 0.03702 -3.10241 -2.69832 1.43146 -0.60631 1.38436 -0.76905 -2.80682 2.99885 -1.17637 0.90885 -1.05201 1.05595 3.14117 -2.98845 1.18805 -0.88534 1.05334 -1.05335 -3.12674 -2.50392 -0.00355 0.02303 2.52340 -0.03859 2.47147 -2.53964 -0.02958 1.45163 -2.74800 -0.64074 2.67448 -1.52516 0.58211 -1.09044 0.99311 3.10038 2.51832 -0.00351 -0.01118 -2.53301 1.16229 -2.94962 -0.88422 -2.94715 -0.77587 1.28954 -0.92339 1.24789 -2.96989 -2.81855 -0.70045 1.32057 1.30637 -2.85871 -0.83769 -0.76240 1.35569 -2.90647 -1.01775 1.07747 -3.10614 1.13348 -3.05449 -0.95491 -3.08669 -0.99147 1.10811 0.99200 3.05516 -1.08858 -1.14999 0.91317 3.05262 3.07875 -1.14128 0.99817 -0.98464 1.21722 -2.93733 1.14434 -2.93698 -0.80835 -3.09076 -0.88889 1.23974 1.07114 -1.01075 -3.10602 -1.03644 -3.11832 1.06959 3.12775 1.04587 -1.04940 1.29694 -2.89381 -0.81731 -0.88263 1.20980 -2.99688 -3.00520 -0.91276 1.16374 1.35693 -1.76757 -0.73102 2.42767 -2.79851 0.36018 -3.12309 0.03059 0.00189 -3.12762 3.12107 -0.02722 -0.00345 3.13144 -3.13793 -0.00872 0.00140 3.13060 3.13641 0.00097 -0.00311 -3.13855 0.00175 3.13913 -3.13311 0.00427 0.00155 -3.13585 3.13680 -0.00060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000009 0.008090 0.001726 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.077651e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 21 21 22 22 23 12 13 7 19 8 10 11 5 6 7 24 6 25 26 27 28 29 30 9 31 32 14 15 33 12 34 35 13 36 37 17 38 18 39 16 40 41 42 43 44 20 21 45 46 47 48 49 50 20 22 51 23 52 23 53 54 1.4829 1.4836 1.4778 1.4061 1.4836 1.484 1.4834 1.5336 1.5389 1.5086 1.0949 1.5365 1.0932 1.0942 1.0951 1.0932 1.1106 1.1115 1.5509 1.1196 1.1086 1.5601 1.544 1.1095 1.5423 1.1209 1.1062 1.5447 1.1199 1.105 1.5292 1.1112 1.5413 1.1059 1.5207 1.1074 1.1085 1.1078 1.1062 1.1045 1.4214 1.4154 1.1045 1.1033 1.1054 1.1037 1.1073 1.1038 1.4149 1.4184 1.0954 1.4169 1.0963 1.4072 1.0943 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 12 7 8 8 10 5 5 6 6 7 4 4 6 6 25 4 4 5 5 27 2 2 2 4 4 29 3 3 3 9 9 31 8 8 8 14 14 15 3 3 3 12 12 34 3 3 3 13 13 36 1 1 1 10 10 17 1 1 1 11 11 18 9 9 9 16 16 40 9 9 9 42 42 43 14 14 20 12 12 12 45 45 46 13 13 13 48 48 49 2 2 20 16 16 19 16 16 23 19 19 23 21 21 22 1 2 3 3 3 4 4 4 4 4 5 5 5 5 5 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 20 20 20 21 21 21 22 22 22 23 23 23 13 19 10 11 11 7 24 7 24 24 25 26 25 26 26 27 28 27 28 28 4 29 30 29 30 30 9 31 32 31 32 32 14 15 33 15 33 33 12 34 35 34 35 35 13 36 37 36 37 37 10 17 38 17 38 38 11 18 39 18 39 39 16 40 41 40 41 41 42 43 44 43 44 44 20 21 21 45 46 47 46 47 47 48 49 50 49 50 50 20 22 22 19 51 51 23 52 52 23 53 53 22 54 54 113.1613 117.6131 114.0251 113.0755 109.5711 119.9676 116.6996 118.8659 116.8974 114.068 117.9957 117.528 118.4138 118.1262 114.2397 118.0932 117.989 117.9391 118.5466 114.0666 107.5898 109.1264 109.6682 111.0669 110.8125 108.5549 112.8268 111.4056 107.8923 109.3025 108.5156 106.661 110.0223 110.7505 108.3747 112.0309 107.481 108.0379 110.0941 111.8367 108.9235 108.5566 109.2346 108.1438 110.6585 110.8672 109.5336 108.7212 109.2337 107.7631 110.226 105.8074 109.0551 113.1037 108.2444 110.3429 109.7693 112.1246 102.8821 113.2187 108.8353 109.4672 113.7247 106.797 108.414 109.8711 110.1222 107.6914 110.8419 111.4148 110.7976 107.8018 107.8153 108.0246 119.1602 121.7959 119.0368 110.4794 110.0531 110.8073 108.0868 108.8069 108.5364 111.2934 110.0179 109.9734 108.1792 109.1882 108.1128 124.4575 115.2536 120.2887 120.4102 118.5383 121.0478 120.268 119.5946 120.1363 119.2473 118.8539 121.8978 120.7485 119.9072 119.3438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 12 12 12 19 19 19 7 7 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 7 7 24 24 7 7 24 24 5 5 5 6 6 6 24 24 24 25 25 26 26 3 3 3 31 31 31 32 32 32 8 8 8 15 15 15 33 33 33 8 8 8 14 14 14 33 33 33 3 3 3 34 34 34 35 35 35 3 3 3 36 36 36 37 37 37 1 1 1 10 10 10 38 38 38 1 1 1 11 11 11 39 39 39 9 9 40 40 41 41 14 14 21 21 14 14 20 20 2 2 22 22 2 2 20 20 16 16 52 52 19 19 53 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 12 12 12 13 13 13 7 7 7 19 19 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 10 17 38 11 18 39 4 29 30 20 22 9 31 32 9 31 32 12 34 35 12 34 35 13 36 37 13 36 37 25 26 25 26 27 28 27 28 2 29 30 2 29 30 2 29 30 27 28 27 28 14 15 33 14 15 33 14 15 33 16 40 41 16 40 41 16 40 41 42 43 44 42 43 44 42 43 44 1 17 38 1 17 38 1 17 38 1 18 39 1 18 39 1 18 39 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 20 21 20 21 20 21 19 51 19 51 23 52 23 52 16 51 16 51 23 53 23 53 22 54 22 54 21 54 21 -54.5328 -177.1436 64.1688 54.0229 -72.7294 169.7527 177.8123 57.2108 -61.5809 2.1357 -177.74 -154.631 81.9871 -34.7668 79.3149 -44.067 -160.8209 171.8498 -67.376 52.0976 -60.2779 60.4963 179.9698 -171.2565 68.0245 -50.7707 60.344 -60.3749 -179.1701 -143.4602 -0.1966 1.319 144.5825 -2.2049 141.6168 -145.5076 -1.686 83.193 -157.436 -36.6902 153.2562 -87.3728 33.3731 -62.4537 56.9173 177.6631 144.292 -0.1964 -0.6409 -145.1293 66.6598 -168.9381 -50.5941 -168.7998 -44.3977 73.9464 -52.8448 71.5573 -170.0986 -161.487 -40.1217 75.6675 74.8536 -163.7811 -47.9918 -43.6785 77.6869 -166.5239 -58.2781 61.7682 -177.9336 64.9718 -174.9819 -54.6838 -176.8265 -56.7803 63.5179 56.8502 175.0666 -62.346 -65.8743 52.342 174.9294 176.4135 -65.3701 57.2173 -56.4137 69.7197 -168.3092 65.5731 -168.2936 -46.3225 -177.0781 -50.9448 71.0263 61.3839 -57.8987 -177.9481 -59.3747 -178.6572 61.2934 179.2136 59.9311 -60.1183 74.2761 -165.8314 -46.854 -50.5932 69.2994 -171.7232 -172.2103 -52.3178 66.6597 77.7612 -101.2591 -41.8744 139.1053 -160.3352 20.6445 -178.9379 1.7525 0.1097 -179.1999 178.8203 -1.5604 -0.2012 179.4181 -179.7871 -0.495 0.0828 179.3748 179.6981 0.0546 -0.1833 -179.8268 0.1016 179.8605 -179.5156 0.2433 0.0918 -179.6685 179.724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.2194999999998 AuxInfo=1/0/N:15,17,18,23,21,22,5,6,14,20,8,10,11,7,9,12,13,4,16,19,3,2,1/E:(2,3)(7,8)(12,13)(16,17)/CRV:4.3,5.3,6.3,10.3,19.3,20.3/rA:54OONCCCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s2s4;s3;s8;s3;s3;s1s10;s1s11;s9;s9;s14;s12;s13;s2;s16s19;s16;s19;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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1.58552 -1.46596 -1.07261 0.23177 -1.27364 -0.25837 -1.43638 1.59714 0.69301 -0.51443 0.45102 0.91030 1.14429 -1.64767 0.86047 0.05368 0.00029 0.03028 -0.10468 -0.00440 0.04513 -0.02922 -0.09305 -0.04279 0.07345 -0.11240 0.02430 0.01575 0.01678 0.00061 -0.01529 -0.01982 0.01521 -0.01091 -0.01122 -0.07150 -0.02370 -0.04937 -0.00592 0.00096 -0.02173 -0.00001 0.00000 0.00000 0.00009 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00006 -0.00002 -0.00002 -0.00015 -0.00001 -0.00027 -0.00015 -0.00033 -0.00004 0.00000 0.00000 0.00000 0.00029 0.00010 0.00022 -0.00405 0.03102 -0.01891 0.00653 -0.00233 0.06934 0.01962 -0.01336 0.00058 -0.00359 0.00368 0.00374 -0.04268 0.09438 0.03010 -0.01534 0.05036 -0.05681 0.02492 -0.05440 0.00693 -0.00592 -0.00130 0.01487 0.00373 0.03902 0.02700 0.00920 -0.05919 -0.02560 -0.08755 0.04887 -0.16781 -0.00206 -0.02312 0.00845 -0.02064 0.02567 -0.00195 -0.01220 0.04124 -0.04762 0.03838 -0.00453 -0.01296 0.03639 -0.11005 0.04137 -0.04999 0.02686 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-0.03237 0.04500 0.04198 -0.00828 -0.03221 0.05596 0.04654 0.02411 -0.06807 -0.07023 0.05272 -0.00889 -0.05199 -0.07214 0.00553 -0.03612 0.02726 0.01956 -0.03624 -0.02460 0.05221 0.00245 0.00779 -0.03522 -0.03032 0.12252 0.09431 -0.13446 0.02227 -0.03674 0.08287 0.00109 0.02363 -0.02122 -0.03613 -0.05177 -0.06419 -0.01311 -0.03727 0.00398 0.17863 0.13619 0.09036 0.04271 0.09045 -0.08772 0.15476 -0.63443 0.03450 0.24900 -0.43159 -0.05075 -0.46517 -0.57850 0.15289 0.10850 0.05657 -0.31953 0.04889 -0.21993 -0.07350 -0.15633 0.09811 -0.10397 -0.23129 0.10675 0.05939 -0.04926 0.31388 0.26247 0.59484 -0.54645 0.22903 0.02424 -0.00026 0.02185 0.01530 -0.00038 -0.00218 0.00216 0.00074 -0.01035 0.00732 0.00829 -0.00171 0.00024 0.00097 0.00029 0.00017 -0.00072 -0.00089 0.00061 0.00019 0.00143 -0.00403 -0.01525 0.00003 0.00035 0.00072 0.00080 -0.00003 -0.00007 -0.00116 0.00101 0.00011 -0.00005 0.00011 -0.00021 -0.00020 0.00000 -0.00083 0.00036 0.00025 0.00139 0.00003 0.00147 -0.00094 0.00181 0.00053 0.00004 -0.00004 -0.00044 -0.00624 0.00022 -0.00042 -0.00186 -0.00041 0.00179 -0.00128 -0.00310 -0.00361 -0.00003 0.00138 -0.00021 0.00097 -0.00306 0.00031 0.00007 0.00242 0.00225 -0.00225 0.00403 -0.01452 0.00613 -0.01569 -0.00554 -0.01598 -0.00128 0.01033 -0.02138 0.01531 0.00717 -0.00122 -0.03587 -0.00868 -0.05911 0.03803 -0.13244 -0.02185 -0.02030 0.01679 -0.01320 0.00100 0.00246 -0.00211 0.02443 -0.03505 0.03469 0.00302 -0.00984 0.02479 -0.09811 0.03975 -0.05515 0.02133 -0.01785 0.04734 0.03676 -0.05452 -0.02644 0.03287 0.01570 0.00344 -0.00059 -0.01735 -0.00122 -0.02395 0.00293 -0.08780 -0.10813 -0.00446 0.18608 0.01682 -0.23794 0.17518 -0.01263 0.00823 0.07103 0.03447 0.13152 -0.17419 0.33816 0.13848 -0.01025 -0.55521 -0.02811 0.23657 -0.17516 0.12718 -0.03544 -0.21774 0.23291 -0.39406 -0.22719 0.10695 0.00671 -0.17178 -0.05052 -0.11350 -0.19415 -0.29284 0.07009 0.23120 0.10612 -0.06634 0.11072 -0.53202 -0.43372 0.00464 0.13333 0.06947 -0.30819 -0.17677 0.72976 0.33755 -0.28578 -0.18716 -0.07315 0.09140 -0.02610 -0.25312 -0.10057 0.07302 0.06762 0.04061 -0.22409 0.38613 0.11377 -0.07714 -0.34156 -0.03100 -0.00892 -0.67177 0.03802 -0.02042 0.04482 0.63570 -0.19449 -0.62841 -0.42913 -0.44425 0.44423 0.12780 0.21522 -0.21581 -2.56511 0.00962 -0.87871 0.45921 -0.10490 -0.48489 -0.52084 0.17435 -0.51223 -0.31772 -0.49519 -0.76447 0.09181 0.15567 0.10889 -0.06144 0.05886 0.14535 -1.36052 -0.20409 0.09412 0.52030 -0.51188 0.33408 -0.52063 -0.61560 0.53908 -0.20277 1.23645 0.78846 -0.15103 -1.06450 1.40773 0.67755 -1.99588 -1.33240 -0.12711 0.25106 0.46679 -0.57884 -0.73384 -0.73874 -0.72331 -0.12537 -0.17678 -0.13442 -0.27523 0.01460 0.13224 0.04797 -0.14155 0.05222 -0.72001 -0.27998 0.82828 -0.27503 0.33050 -0.35046 -0.70763 -0.33085 0.14493 0.09632 0.08855 -0.04446 -0.16397 0.41475 0.21256 -0.72335 -0.19548 -0.56956 0.11763 -0.33434 0.37978 -0.59319 2.29568 0.05996 -0.38235 1.15825 0.01949 1.05627 1.53977 0.02655 -0.32042 -0.13220 1.10206 -0.07097 0.35435 0.32463 0.64224 -0.43934 0.29173 0.60853 -0.45226 -0.21097 -0.02357 -1.35215 -0.76868 -2.18322 1.90304 -0.73954 -0.13827 0.02650 -0.56972 -0.03648 -0.02482 0.01581 -0.02848 -0.01077 0.06268 -0.06877 -0.07189 0.01976 0.00174 -0.00194 -0.00176 -0.00276 0.01179 0.00791 -0.03059 -0.03615 -0.05693 0.05184 0.05313 0.00371 0.00169 -0.06056 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 0.9921 -0.4230 1.2087 1.6199 -142.0885 -136.4211 -143.4037 -10.7761 -4.5078 -1.4089 -1.4507 4.2166 -2.7659 -10.7761 -4.5078 -1.4089 -31.4230 -29.4319 -5.5757 -56.9353 -31.9554 -5.1671 6.0966 3.7039 -9.4109 -3.2972 -8229.2949 -4117.2253 -812.6502 -115.9686 -65.8209 -31.5463 19.9124 22.4980 14.1934 -2049.1785 -1562.3849 -884.1025 5.4576 5.3421 14.0447 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:15,17,18,23,21,22,5,6,14,20,8,10,11,7,9,12,13,4,16,19,3,2,1/E:(2,3)(7,8)(12,13)(16,17)/CRV:4.3,5.3,6.3,10.3,19.3,20.3/rA:54OONCCCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s2s4;s3;s8;s3;s3;s1s10;s1s11;s9;s9;s14;s12;s13;s2;s16s19;s16;s19;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2758084 0.1453372 0.1044245 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= 285 285 285 285 285 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 20100 NPrTT= 100257 LenC2= 17146 LenP2D= 52003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.38D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 283 284 284 284 284 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -984.038325667843 -984.197397493587 -0.159071825744 -984.490473938201 -0.293076444614 -984.494362781886 -0.003888843686 -984.511079738277 -0.016716956391 -984.511761444883 -0.000681706606 -984.511793228718 -0.000031783835 -984.511799378898 -0.000006150180 -984.512082425865 -0.000283046967 -984.512082766793 -0.000000340928 -984.512082880636 -0.000000113842 -984.512083053994 -0.000000173359 -984.512083065912 -0.000000011918 -984.512083066370 -0.000000000457 -984.512083066446 -0.000000000076 -984.512083066371 0.000000000075 -984.512083066 16 9.810494853100e+02 -6.285735129917e+03 2.322812790190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854717. IVT= 277954 IEndB= 277954 NGot= 939524096 MDV= 24246112 LenX= 24246112 LenY= 24160407 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.90320198e-01 -1.66408813e-01 4.75554528e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014546171 0.024887674 0.010028562 -0.035581176 0.005507669 -0.002275665 -0.004604825 -0.002905016 -0.004929536 -0.006322121 -0.010247922 -0.014789059 -0.017325093 -0.001734089 0.021598710 0.011909080 0.021589495 -0.001658328 0.013204067 0.017543422 -0.004890074 -0.013631698 -0.007625500 -0.007002749 -0.001110962 -0.012428125 -0.002599883 -0.004516599 0.002285015 -0.012066486 -0.000603573 0.009051932 -0.006937703 0.020187894 -0.012720681 -0.002793016 -0.017527569 -0.000930015 0.000933669 -0.000803990 0.008529577 -0.009732831 0.005528124 0.001005028 0.006780220 0.030801180 -0.010072437 0.002589610 0.000574902 0.006059945 0.001196906 -0.000149075 -0.001681467 -0.006469057 0.010957834 -0.007392488 0.000968838 0.004040198 0.004085386 0.000218138 -0.010038773 -0.016104600 0.001616633 -0.018956538 -0.003092256 -0.001835486 -0.006122965 -0.004933739 -0.000590807 -0.007357978 -0.000221267 -0.003191079 -0.005825815 0.001498526 0.004496201 0.002740007 -0.006359191 0.004178070 0.008166736 0.001681851 0.000346821 -0.000946875 0.006787257 -0.002273727 0.009374972 0.002581453 -0.006277130 0.005086241 -0.004425112 0.004195117 0.004020587 0.000161271 0.014453128 0.004188783 -0.004034150 -0.004421586 -0.003088824 0.007752334 0.000362556 0.008555048 0.003475097 0.011461201 0.000526451 -0.005603646 -0.002937339 0.004073135 0.002629697 0.013487363 -0.005623855 -0.005293182 -0.000561801 -0.005319268 -0.005650488 -0.007820707 0.001748021 0.005245354 0.005267430 0.007794078 0.006523333 0.001393702 0.002694281 -0.007335046 0.002005546 0.002354804 -0.005723974 -0.004078596 0.003522703 -0.001100986 0.007432475 -0.006572789 -0.000626133 -0.000987386 0.001452668 -0.000665726 0.006381935 0.000517080 0.004247440 -0.004094999 0.002661344 -0.005173881 -0.003281315 0.000136273 -0.006805196 -0.001807663 -0.007742689 0.001100196 0.000931634 0.000970618 0.006612706 -0.000862669 0.003046207 0.005101421 -0.001410835 0.004653644 -0.004645382 0.000140260 -0.005256802 0.003944522 -0.000349098 -0.005003275 -0.004355908 0.000461883 0.035581176 0.008207955 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -984.540043184981 -984.540717935553 -0.000674750572 -984.540712700888 0.000005234665 -984.540721375190 -0.000008674301 -984.540806099236 -0.000084724046 -984.540806310619 -0.000000211383 -984.540806454875 -0.000000144256 -984.540806525280 -0.000000070405 -984.540806543242 -0.000000017962 -984.540806543645 -0.000000000404 -984.540806543701 -0.000000000055 -984.540806544 11 9.794168705835e+02 -6.201245529856e+03 2.281741911406e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854717. IVT= 277954 IEndB= 277954 NGot= 939524096 MDV= 24246112 LenX= 24246112 LenY= 24160407 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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 -18.781075 -18.751224 -13.993138 -9.954811 -9.953441 -9.947145 -9.943456 -9.920275 -9.919238 -9.918614 -9.912745 -9.907231 -9.905485 -9.901723 -9.900884 -9.899196 -9.894459 -9.892710 -9.889719 -9.887051 -9.883996 -9.882608 -9.880064 -0.956742 -0.924017 -0.839162 -0.787072 -0.768478 -0.727146 -0.720851 -0.684884 -0.671066 -0.664393 -0.636667 -0.627004 -0.622682 -0.606095 -0.562612 -0.552330 -0.542362 -0.539531 -0.519474 -0.512225 -0.498364 -0.484778 -0.468627 -0.449318 -0.444441 -0.429969 -0.428246 -0.424565 -0.419662 -0.415399 -0.405371 -0.397476 -0.393876 -0.382510 -0.381317 -0.374939 -0.367794 -0.357438 -0.346506 -0.343301 -0.340944 -0.336515 -0.332368 -0.327206 -0.325363 -0.324088 -0.323406 -0.317534 -0.314640 -0.304852 -0.301365 -0.298619 -0.294872 -0.282297 -0.279745 -0.270104 -0.263363 -0.260860 -0.251621 -0.246745 -0.212384 -0.200339 -0.184401 -0.168354 -0.030145 -0.016842 0.042068 0.057325 0.065978 0.079988 0.081874 0.085837 0.089496 0.090837 0.091357 0.099611 0.101307 0.107216 0.109164 0.114165 0.117342 0.119779 0.125346 0.129680 0.133730 0.137359 0.140019 0.142472 0.146975 0.148561 0.151369 0.153811 0.161117 0.165183 0.168076 0.170781 0.176358 0.179137 0.185292 0.189725 0.191816 0.194294 0.196675 0.202479 0.205334 0.210194 0.215058 0.219068 0.221035 0.223084 0.227708 0.234264 0.238417 0.239864 0.247359 0.254402 0.258846 0.262679 0.265917 0.276148 0.277744 0.280530 0.283383 0.290736 0.293919 0.300160 0.304066 0.305611 0.307808 0.314149 0.317245 0.321868 0.324137 0.330890 0.337470 0.344332 0.353837 0.356700 0.359768 0.362220 0.373220 0.374604 0.380662 0.385771 0.389494 0.391333 0.393433 0.399433 0.402438 0.403490 0.409562 0.416168 0.419099 0.424601 0.428561 0.441093 0.443927 0.445612 0.457607 0.457834 0.465802 0.469871 0.477742 0.491493 0.497884 0.503673 0.510298 0.517228 0.524404 0.540524 0.549444 0.558668 0.569159 0.575051 0.609988 0.621159 0.633012 0.655561 0.672364 0.676330 0.704860 0.713899 0.734599 0.773485 0.782985 0.823564 0.834473 0.841906 0.848741 0.858779 0.874096 0.876192 0.899308 0.905591 0.910087 0.918216 0.927091 0.934598 0.939599 0.955441 0.974493 0.981259 0.990141 0.996864 1.006541 1.015500 1.020709 1.038806 1.050031 1.053004 1.075019 1.077686 1.088105 1.095058 1.095872 1.104662 1.114339 1.114544 1.132343 1.135373 1.144619 1.151603 1.163464 1.173062 1.181025 1.188914 1.208758 1.217252 1.224085 1.234753 1.253278 1.257968 1.276261 1.286394 1.298530 1.314152 1.347397 1.360422 1.377604 1.410013 1.440131 1.502262 1.519634 1.581967 1.758737 1.826132 22.332180 22.438060 22.465013 22.528302 22.543526 22.555406 22.567706 22.575731 22.594286 22.611905 22.640760 22.643564 22.645933 22.648539 22.667615 22.671914 22.695982 22.709021 22.720954 22.803955 31.551037 41.553065 41.580192 29.115931 29.117849 22.049001 15.956443 15.958759 15.959924 15.959549 15.956959 15.957096 15.957850 15.957252 15.955370 15.958162 15.958571 15.957866 15.955945 15.953082 15.954580 15.954789 15.956044 15.956308 15.955979 15.956774 2.519873 2.349824 1.826468 1.461739 1.512664 1.421892 1.460194 1.596018 1.646378 1.575918 1.625814 1.430894 1.447970 1.490543 1.503522 1.486921 1.423164 1.406165 1.607070 1.318361 1.316953 1.312784 1.316558 1.006725 1.148416 1.368326 1.302902 1.242890 1.148751 1.070185 1.229876 1.173165 1.198334 1.168871 1.204616 1.253341 1.169595 1.135127 1.150222 1.226327 1.298189 1.118709 1.273390 1.148980 1.250026 1.139247 1.215253 1.217197 1.339669 1.431890 1.331633 1.318019 1.362397 1.592490 1.230365 1.775998 1.508892 1.339975 1.342166 2.003938 1.211559 2.222142 1.663883 1.696991 1.398923 1.593117 1.615594 1.945851 1.460680 1.098132 1.177892 1.208730 1.208577 1.161608 1.260014 1.141810 1.106514 1.362697 1.178581 1.319376 1.174791 1.218884 1.282247 1.313576 1.378957 1.313752 1.276742 1.078783 1.173338 1.361230 1.208595 1.347871 1.322408 1.365960 1.266195 1.288635 1.280129 1.273352 1.356983 1.306996 1.239789 1.484619 1.208968 1.639740 1.337252 1.508342 1.459662 1.609763 1.470391 1.108308 1.298287 1.265841 1.458068 1.401473 1.424385 1.515240 1.419342 1.474249 1.439268 1.598834 1.325174 1.183226 1.386597 1.340942 1.244142 1.384620 1.575570 1.544611 1.389431 1.546417 1.502339 1.536167 1.366705 1.629671 1.715012 1.649771 1.779066 1.426063 1.752070 1.636867 1.994565 1.723194 1.935291 1.960747 1.901817 2.085431 1.961096 2.278311 1.874805 2.210172 1.920236 1.931559 2.326344 2.091343 2.245272 2.143890 2.177029 2.047032 2.243133 2.317023 2.019935 1.988625 2.080317 2.066710 1.879217 2.189266 1.941454 2.012316 1.879510 2.024934 1.970328 2.086020 2.029133 1.944986 2.169943 2.203563 2.556368 2.397412 1.940994 2.209568 2.065852 2.028037 2.510842 2.454328 2.316809 2.570498 2.691867 2.815565 2.804973 2.902357 2.745209 2.860081 2.791675 2.758120 2.840015 2.862931 2.832920 2.922442 2.926432 2.926889 2.908262 2.967920 2.819910 2.877064 2.964720 2.869145 2.886369 2.904643 2.750194 2.915346 2.700518 2.661994 2.689779 2.665427 2.749256 2.665512 2.826619 2.671270 2.807287 2.680715 2.668134 2.724446 2.650475 2.703551 2.757112 2.817290 2.705859 2.869642 2.750843 2.699439 2.715663 2.809629 2.868437 2.891721 2.900600 2.807718 2.820331 2.807857 2.911507 2.906019 2.934016 3.061274 3.197023 3.762568 5.193962 5.377748 57.407539 57.424173 57.408352 57.414885 57.414483 57.402783 57.403801 57.405091 57.394351 57.378616 57.394028 57.391758 57.382463 57.378582 57.395626 57.393016 57.378897 57.393797 57.400416 57.384888 80.072191 105.845514 105.841393 9.794168705835D+02 PT8052.300S 2017-09-13T20:16:45.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13229 0.85945 0.93822 0.90420 1.01028 1.15081 1.29127 0.19746 0.34449 0.41662 1.13218 0.85949 0.93606 0.88732 1.22833 0.98438 1.27048 0.38086 0.13781 0.42877 1.15937 0.83083 0.83003 0.76427 0.94902 0.90834 1.17092 0.08922 0.04237 0.32217 1.17415 0.81422 0.73669 0.48467 0.92544 0.87855 0.88370 0.15068 0.04755 0.08379 1.17417 0.81439 0.73621 0.55734 0.93409 0.91363 0.86191 0.24910 0.17120 0.10339 1.17415 0.81442 0.73311 0.56965 0.92598 0.87979 0.90904 0.20411 0.13297 0.16568 1.17433 0.81410 0.75080 0.60182 0.88145 0.80416 0.94155 0.12948 0.03966 0.15781 1.17431 0.81409 0.73287 0.62490 0.90164 0.84153 0.90686 0.10081 0.08925 0.21183 1.17432 0.81406 0.72640 0.55254 0.86522 0.88948 0.86843 0.05499 0.08963 0.04976 1.17428 0.81410 0.73453 0.60440 0.80402 0.92091 0.93490 0.06711 0.15551 0.16913 1.17425 0.81411 0.73047 0.62067 0.93351 0.83753 0.89662 0.17215 0.03427 0.15970 1.17436 0.81404 0.74386 0.51238 0.88239 0.78813 0.90588 0.03029 0.03685 0.11161 1.17439 0.81402 0.74425 0.53718 0.72768 0.93030 0.91155 0.04498 0.13023 0.07641 1.17421 0.81407 0.71985 0.69824 0.87389 0.94200 0.88183 0.08951 0.24997 0.13983 1.17421 0.81425 0.72364 0.70538 0.93169 0.88064 0.91185 0.24370 0.16359 0.21086 1.17436 0.81383 0.75835 0.35755 0.92076 0.92868 0.75699 -0.17461 -0.27145 0.18619 1.17420 0.81427 0.72626 0.69148 0.87070 0.92830 0.93421 0.14041 0.21920 0.23908 1.17420 0.81429 0.72632 0.68035 0.90528 0.93811 0.89046 0.20884 0.24003 0.15848 1.17437 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-1.40682 1.66561 1.57431 -0.03437 -0.03767 -0.48391 -0.03990 -0.03101 0.00903 -0.02853 -0.02010 0.04710 0.07396 0.04943 0.02722 -0.00147 -0.00010 0.00446 0.00713 0.01014 -0.00639 0.00609 -0.00850 -0.04208 0.08029 0.05569 0.00186 0.00072 -0.04861 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13243 0.85933 0.94626 0.92204 1.08561 1.14883 1.16513 0.31454 0.36898 0.32946 1.13235 0.85932 0.94509 0.91336 1.15976 0.95706 1.30853 0.36647 0.15974 0.46330 1.15938 0.83090 0.82652 0.76315 1.03506 0.90587 1.07437 0.20956 0.06809 0.22907 1.17423 0.81424 0.73282 0.51683 0.90159 0.85612 0.89043 0.11890 0.04296 0.12052 1.17424 0.81441 0.73515 0.58437 0.89437 0.90298 0.87576 0.17440 0.17326 0.14369 1.17424 0.81444 0.73276 0.58880 0.89883 0.87277 0.90165 0.16625 0.15656 0.19779 1.17443 0.81412 0.74921 0.62920 0.86319 0.75888 0.96285 0.12110 0.03237 0.19612 1.17436 0.81413 0.73174 0.64625 0.89575 0.80823 0.91853 0.10124 0.07098 0.20219 1.17437 0.81404 0.72739 0.55404 0.85886 0.88559 0.85636 0.03992 0.11111 0.03932 1.17434 0.81415 0.73399 0.61344 0.81672 0.91067 0.90555 0.10455 0.14486 0.14893 1.17432 0.81415 0.73159 0.62682 0.94460 0.83506 0.85788 0.19370 0.04069 0.13365 1.17445 0.81403 0.74407 0.53021 0.92139 0.78069 0.83722 0.06190 0.03966 0.08363 1.17448 0.81402 0.74530 0.55164 0.74977 0.91577 0.86653 0.05903 0.11222 0.07918 1.17426 0.81409 0.71979 0.70936 0.86767 0.93599 0.87368 0.09905 0.24319 0.13345 1.17425 0.81430 0.72286 0.70772 0.92623 0.87881 0.90107 0.24020 0.16836 0.20361 1.17443 0.81389 0.75658 0.40586 0.90791 0.91124 0.75013 -0.17342 -0.27559 0.19436 1.17422 0.81430 0.72523 0.70056 0.87275 0.92584 0.92028 0.14807 0.22210 0.22061 1.17424 0.81433 0.72559 0.68755 0.88020 0.93034 0.90350 0.17330 0.23305 0.19428 1.17446 0.81397 0.77559 0.30221 0.92709 0.79907 0.80444 -0.04233 -0.09395 0.19468 1.17428 0.81396 0.74008 0.57939 0.90447 0.92913 0.81374 0.14104 0.15409 0.30202 1.17436 0.81407 0.74733 0.56013 0.91202 0.92351 0.78724 0.08320 0.19634 0.26751 1.17434 0.81412 0.74743 0.56450 0.93540 0.90330 0.79131 0.17295 0.04271 0.25160 1.17442 0.81413 0.75567 0.51490 0.92449 0.92622 0.75197 0.02318 0.06727 0.25149 0.51590 0.22984 0.51371 0.24501 0.51268 0.25925 0.51292 0.26685 0.51362 0.24198 0.51331 0.27107 0.51384 0.29733 0.51235 0.29876 0.51532 0.28609 0.51859 0.25880 0.50918 0.31126 0.51503 0.27485 0.51064 0.28788 0.51580 0.28491 0.51666 0.28558 0.51850 0.27078 0.50862 0.26372 0.51359 0.29072 0.51021 0.28977 0.51123 0.27583 0.51029 0.24557 0.50855 0.26930 0.50874 0.25464 0.50877 0.29101 0.50887 0.25769 0.50972 0.28922 0.50858 0.25486 0.51694 0.22710 0.51643 0.24997 0.51209 0.23801 0.51647 0.26135 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 O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.272592 -0.264985 -0.101968 -0.168664 -0.472654 -0.504082 -0.301468 -0.363398 -0.061001 -0.367200 -0.352462 0.012729 -0.067932 -0.570526 -0.737420 0.534610 -0.723951 -0.716373 0.344784 -0.552214 -0.465697 -0.397638 -0.203740 0.254264 0.241278 0.228071 0.220225 0.244401 0.215623 0.188830 0.188896 0.198593 0.222612 0.179553 0.210121 0.201483 0.199284 0.197758 0.210715 0.227657 0.195689 0.200018 0.212935 0.244140 0.222147 0.236629 0.200220 0.233440 0.201058 0.236560 0.255961 0.233604 0.249903 0.222177 0.00000 4.34410079e-01 -6.97984961e-02 2.17401413e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1042 -0.1774 0.5526 1.2474 -146.3525 -135.5768 -140.9820 -12.7633 -1.4375 -0.2238 -5.3820 5.3936 -0.0116 -12.7633 -1.4375 -0.2238 -53.4410 -20.4159 -12.7082 -57.9166 -34.3409 -25.2170 5.1219 9.9633 -18.6229 3.0809 -8715.7619 -4445.0115 -856.2078 -89.2200 -75.5003 45.4775 35.7995 -38.9255 20.4936 -2164.4290 -1584.9159 -937.2928 -6.5286 33.7129 34.5599 0 -984.5408065 9.985E-9 1.429E-5 -4.001418,4.0100256,-0.0086076,-9.4891826,-1.0687299,-0.1664026 C01 [X(C20H31N1O2)] 0.4344101 -0.0697985 0.2174014 @ 0.000037373 -0.000004679 0.000016355 0.000044170 -0.000021158 -0.000002722 0.000031954 -0.000010108 0.000025908 0.000005858 -0.000010987 0.000012423 -0.000001758 -0.000001052 -0.000015902 -0.000009448 -0.000003522 -0.000003649 -0.000035987 -0.000033821 -0.000010382 0.000014050 0.000026530 -0.000008649 -0.000022257 -0.000023409 -0.000012094 -0.000024497 -0.000016388 0.000017333 -0.000012061 -0.000018569 -0.000004207 -0.000008571 0.000010534 -0.000015849 -0.000020117 0.000001715 -0.000033779 0.000050948 -0.000003115 -0.000000884 0.000013950 0.000018752 -0.000003094 -0.000043027 -0.000019313 -0.000002361 -0.000012491 0.000002733 0.000004301 -0.000022049 0.000029188 -0.000007913 -0.000037191 0.000067251 0.000015949 -0.000003209 0.000005552 0.000002982 0.000021869 -0.000004956 0.000009431 0.000017466 -0.000005485 -0.000001216 -0.000004508 0.000005131 0.000007895 -0.000003371 0.000002102 -0.000002006 -0.000004221 -0.000001544 0.000011031 -0.000006132 -0.000001785 0.000004143 0.000003543 0.000003716 -0.000000737 0.000011279 0.000002642 -0.000005502 0.000009561 -0.000000468 0.000000265 0.000010925 0.000007544 0.000003626 -0.000007683 -0.000004521 0.000006232 0.000006348 0.000008996 -0.000000388 -0.000001173 0.000007819 0.000005404 0.000001532 0.000001719 -0.000001861 -0.000000009 -0.000005770 -0.000008015 0.000007308 0.000015744 -0.000001929 0.000013570 -0.000013644 0.000006037 0.000011734 -0.000005766 -0.000016376 0.000002117 0.000001251 -0.000022406 -0.000009169 0.000001074 0.000009097 -0.000011683 0.000004630 -0.000001817 0.000002012 -0.000000964 0.000000973 0.000002430 0.000000070 0.000003547 0.000000745 0.000003802 0.000005218 -0.000000473 -0.000000500 -0.000002180 -0.000001165 -0.000003033 -0.000005475 -0.000002045 -0.000004579 -0.000002610 -0.000011710 0.000001581 0.000012925 0.000004965 -0.000002258 0.000002308 -0.000002106 0.000002848 0.000002170 0.000005882 -0.000005144 -0.000005287 -0.000004292 0.000001054 0.000003301 -0.000003610 -0.000008859 0.000004627 -0.000005574 0.000001417 0.000005808 286.2194999999998 AuxInfo=1/0/N:15,17,18,23,21,22,5,6,14,20,8,10,11,7,9,12,13,4,16,19,3,2,1/E:(2,3)(7,8)(12,13)(16,17)/CRV:4.3,5.3,6.3,10.3,19.3,20.3/rA:54OONCCCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s2s4;s3;s8;s3;s3;s1s10;s1s11;s9;s9;s14;s12;s13;s2;s16s19;s16;s19;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000178391 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C20H31NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2194999999998 0 1 AuxInfo=1/0/N:15,17,18,23,21,22,5,6,14,20,8,10,11,7,9,12,13,4,16,19,3,2,1/E:(2,3)(7,8)(12,13)(16,17)/CRV:4.3,5.3,6.3,10.3,19.3,20.3/rA:54OONCCCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s2s4;s3;s8;s3;s3;s1s10;s1s11;s9;s9;s14;s12;s13;s2;s16s19;s16;s19;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11167.inp" -scrdir="/scratch/" chk=000178391-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 000178391 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000141 0.000038 0.080631 0.023567 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.777622e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1955.5459273546 292 676 292 87 87 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 54 54 54 1.00e+00 60 F C20H31NO2 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 0 286.2194999999998 AuxInfo=1/0/N:15,17,18,23,21,22,5,6,14,20,8,10,11,7,9,12,13,4,16,19,3,2,1/E:(2,3)(7,8)(12,13)(16,17)/CRV:4.3,5.3,6.3,10.3,19.3,20.3/rA:54OONCCCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s2s4;s3;s8;s3;s3;s1s10;s1s11;s9;s9;s14;s12;s13;s2;s16s19;s16;s19;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2758083 0.1453372 0.1044245 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= 20100 NPrTT= 100257 LenC2= 17146 LenP2D= 52003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.38D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 284 284 284 284 284 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -984.103944189169 -984.246659091891 -0.142714902722 -984.518285192529 -0.271626100638 -984.521029937782 -0.002744745253 -984.539919894675 -0.018889956893 -984.540768259617 -0.000848364942 -984.540823127827 -0.000054868209 -984.540832795678 -0.000009667851 -984.540791836133 0.000040959545 -984.540791994195 -0.000000158062 -984.540792178651 -0.000000184456 -984.540792365960 -0.000000187309 -984.540792375703 -0.000000009743 -984.540792376185 -0.000000000482 -984.540792376276 -0.000000000091 -984.540792376211 0.000000000065 -984.540792376 16 9.794169821524e+02 -6.201245662168e+03 2.281741960284e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855209. IVT= 278446 IEndB= 278446 NGot= 939524096 MDV= 24245620 LenX= 24245620 LenY= 24159915 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= 42778 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523260 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927592433. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 3.30D+02 9.38D+00. AX will form 162 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 162 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 9.46D+01 2.30D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 162 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 3.16D-01 5.00D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 162 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 7.86D-05 9.12D-04. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 77 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 9.55D-09 7.15D-06. 3 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 6.68D-13 4.97D-08. 1 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 5.64D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 729 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.070 -2.024 258.274 3.107 -5.094 167.436 418.162 -7.517 423.536 3.359 -21.211 281.493 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9594.800S 2017-09-13T20:57:03.000+02:00 -18.78107 -18.75123 -13.99312 -9.95481 -9.95344 -9.94714 -9.94346 -9.92027 -9.91923 -9.91861 -9.91274 -9.90723 -9.90548 -9.90173 -9.90088 -9.89920 -9.89445 -9.89271 -9.88972 -9.88705 -9.88400 -9.88261 -9.88007 -0.95674 -0.92402 -0.83916 -0.78707 -0.76848 -0.72715 -0.72085 -0.68488 -0.67107 -0.66439 -0.63666 -0.62700 -0.62268 -0.60610 -0.56261 -0.55233 -0.54236 -0.53953 -0.51947 -0.51222 -0.49837 -0.48478 -0.46863 -0.44932 -0.44443 -0.42997 -0.42825 -0.42456 -0.41966 -0.41540 -0.40537 -0.39748 -0.39388 -0.38251 -0.38132 -0.37494 -0.36780 -0.35744 -0.34651 -0.34330 -0.34094 -0.33652 -0.33237 -0.32721 -0.32536 -0.32409 -0.32340 -0.31754 -0.31464 -0.30485 -0.30137 -0.29862 -0.29487 -0.28230 -0.27975 -0.27010 -0.26336 -0.26086 -0.25162 -0.24674 -0.21238 -0.20034 -0.18440 -0.16835 -0.03015 -0.01684 0.04207 0.05733 0.06598 0.07999 0.08188 0.08584 0.08950 0.09084 0.09136 0.09961 0.10130 0.10722 0.10917 0.11416 0.11734 0.11978 0.12535 0.12968 0.13373 0.13736 0.14002 0.14247 0.14697 0.14856 0.15137 0.15381 0.16112 0.16519 0.16807 0.17078 0.17636 0.17914 0.18529 0.18972 0.19182 0.19429 0.19667 0.20248 0.20533 0.21019 0.21506 0.21907 0.22103 0.22308 0.22771 0.23427 0.23842 0.23987 0.24736 0.25441 0.25885 0.26268 0.26593 0.27615 0.27775 0.28054 0.28339 0.29074 0.29392 0.30016 0.30406 0.30562 0.30781 0.31415 0.31725 0.32187 0.32414 0.33089 0.33747 0.34434 0.35384 0.35670 0.35977 0.36223 0.37322 0.37460 0.38067 0.38577 0.38950 0.39133 0.39343 0.39943 0.40245 0.40349 0.40956 0.41616 0.41911 0.42461 0.42857 0.44109 0.44393 0.44562 0.45761 0.45784 0.46580 0.46987 0.47774 0.49149 0.49789 0.50368 0.51032 0.51723 0.52440 0.54053 0.54945 0.55866 0.56916 0.57506 0.61000 0.62117 0.63301 0.65557 0.67239 0.67633 0.70487 0.71390 0.73460 0.77349 0.78298 0.82356 0.83448 0.84192 0.84874 0.85878 0.87410 0.87619 0.89931 0.90559 0.91009 0.91822 0.92710 0.93460 0.93960 0.95545 0.97450 0.98126 0.99015 0.99687 1.00654 1.01550 1.02071 1.03881 1.05003 1.05301 1.07502 1.07768 1.08810 1.09506 1.09588 1.10466 1.11434 1.11455 1.13234 1.13537 1.14462 1.15161 1.16347 1.17306 1.18103 1.18892 1.20876 1.21726 1.22409 1.23475 1.25328 1.25798 1.27626 1.28640 1.29854 1.31415 1.34740 1.36044 1.37760 1.41001 1.44015 1.50227 1.51965 1.58198 1.75875 1.82613 22.33218 22.43806 22.46502 22.52830 22.54353 22.55541 22.56771 22.57573 22.59429 22.61190 22.64076 22.64356 22.64593 22.64854 22.66762 22.67192 22.69598 22.70902 22.72096 22.80396 31.55106 41.55306 41.58020 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 O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.272605 -0.265020 -0.101836 -0.168612 -0.472676 -0.504085 -0.301325 -0.363432 -0.061087 -0.367194 -0.352560 0.012697 -0.067799 -0.570413 -0.737447 0.534579 -0.723995 -0.716458 0.344836 -0.552273 -0.465717 -0.397616 -0.203762 0.254247 0.241278 0.228078 0.220213 0.244400 0.215571 0.188789 0.188904 0.198598 0.222625 0.179541 0.210108 0.201481 0.199286 0.197771 0.210696 0.227656 0.195679 0.200036 0.212951 0.244145 0.222161 0.236638 0.200227 0.233452 0.201069 0.236566 0.255936 0.233610 0.249900 0.222190 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N C C C C C C C C C C C C C C C C C C C C -0.272605 -0.265020 -0.101836 0.085635 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