Gaussian 09 GINC-KIMIK2024 CBGUSER 000029224 EM64L-G09RevD.01 3-May-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 244.2059999999999 0 1 AuxInfo=1/0/N:19,20,17,8,18,9,13,14,5,15,6,16,12,7,10,3,11,4,2,1/E:(1,2)/CRV:3.3,5.3,8.3,10.3,15.3,17.3/rA:48NNCCCCCCCC3C3CCC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s3;s5;s6s8;s7;s1s10;s1;s12;s10;s11;s2s13;s14;s15s17;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s8;s8;s12;s12;s13;s13;s14;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1616.inp" -scrdir="/scratch/" chk=000029224.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 000029224 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20 4 11 12 16 19 20 4 5 7 21 6 22 8 23 24 9 25 26 10 27 28 9 31 32 29 30 11 14 15 13 33 34 16 35 36 17 37 18 38 39 40 18 41 42 43 44 45 46 47 48 1.4688 1.3933 1.4585 1.4578 1.4642 1.464 1.5364 1.5365 1.5327 1.0999 1.5364 1.0995 1.5288 1.0964 1.0978 1.527 1.0965 1.097 1.5078 1.0974 1.0956 1.5257 1.0959 1.0962 1.0971 1.0958 1.4133 1.4069 1.4099 1.5298 1.0981 1.0954 1.5301 1.0972 1.0958 1.3898 1.0875 1.3986 1.0864 1.0974 1.0983 1.3872 1.0856 1.0862 1.0958 1.0962 1.0958 1.097 1.0961 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 11 16 16 19 4 4 4 5 5 7 1 1 1 3 3 6 3 3 3 8 8 23 4 4 4 9 9 25 3 3 3 10 10 27 5 5 5 9 9 31 6 6 6 8 8 29 7 7 11 1 1 10 1 1 1 13 13 33 12 12 12 16 16 35 10 10 17 11 11 18 2 2 2 13 13 39 14 14 18 15 15 17 2 2 2 43 43 44 2 2 2 46 46 47 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 12 12 19 20 20 5 7 21 7 21 21 3 6 22 6 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 9 31 32 31 32 32 8 29 30 29 30 30 11 14 14 10 15 15 13 33 34 33 34 34 16 35 36 35 36 36 17 37 37 18 38 38 13 39 40 39 40 40 18 41 41 17 42 42 43 44 45 44 45 45 46 47 48 47 48 48 120.962 117.7486 120.9618 110.6221 110.6311 110.2765 110.7612 110.9529 108.032 111.6223 107.8077 107.4888 111.4863 110.6007 107.9007 112.4195 106.8418 107.3272 113.2476 110.2126 108.6036 109.5766 108.5008 106.4538 111.2245 110.3627 110.7063 108.8776 109.5579 105.96 111.4646 108.6751 111.7822 109.7528 107.8012 107.2687 112.0345 109.985 109.3662 109.4878 109.4128 106.3927 112.1807 109.2192 109.6495 109.227 109.6238 106.791 121.0121 118.0303 120.919 121.0381 122.1986 116.76 110.1937 109.5527 112.8199 107.7007 112.1283 104.1373 112.9711 110.1565 106.4507 109.2919 111.2004 106.5527 120.7007 120.1994 119.0998 122.0666 121.8866 116.0439 111.98 109.3612 110.9193 108.2707 109.188 106.9596 119.438 120.2587 120.3033 120.1012 119.8594 120.0394 110.5502 112.1865 110.5984 108.3774 106.5403 108.3884 110.3176 112.5529 111.8209 107.5453 104.7458 109.4853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 11 11 11 12 12 12 4 4 12 12 4 4 4 11 11 11 19 19 19 20 20 20 16 16 16 20 20 20 16 16 16 19 19 19 5 5 5 7 7 7 21 21 21 4 4 4 7 7 7 21 21 21 4 4 4 5 5 5 21 21 21 1 1 1 3 3 3 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 3 3 27 27 28 28 5 5 5 31 31 31 32 32 32 7 7 14 14 7 7 11 11 1 1 10 10 1 1 1 33 33 33 34 34 34 12 12 12 35 35 35 36 36 36 10 10 37 37 11 11 38 38 14 14 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 4 4 4 4 4 4 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 6 22 3 6 22 10 15 10 15 13 33 34 13 33 34 13 39 40 13 39 40 43 44 45 43 44 45 46 47 48 46 47 48 1 6 22 1 6 22 1 6 22 8 23 24 8 23 24 8 23 24 10 27 28 10 27 28 10 27 28 9 25 26 9 25 26 9 25 26 9 31 32 9 31 32 9 31 32 8 29 30 8 29 30 8 29 30 11 14 11 14 11 14 6 29 30 6 29 30 6 29 30 1 15 1 15 17 37 17 37 18 38 18 38 16 35 36 16 35 36 16 35 36 2 39 40 2 39 40 2 39 40 18 41 18 41 17 42 17 42 15 42 15 42 -32.8458 93.016 -149.8693 153.6652 -80.473 36.6417 6.4794 -174.1949 179.7588 -0.9156 -98.2574 20.0634 135.5717 88.2535 -153.4256 -37.9173 179.1173 -60.8711 56.8599 56.6152 176.6268 -65.6422 58.6678 -62.4305 176.4233 -178.6233 60.2784 -60.8678 170.8752 50.7529 -72.9815 48.1716 -71.9507 164.3149 178.1216 53.2702 -64.2143 53.5706 -71.2809 171.2346 -64.0151 171.1334 53.6489 -51.953 -175.0987 68.6442 72.2166 -50.9291 -167.1863 -169.953 66.9013 -49.3559 -48.6172 -169.6971 72.1055 -172.6789 66.2412 -51.9563 69.2992 -51.7807 -169.9781 179.7783 58.8228 -58.1677 -54.8853 -175.8408 67.1686 62.3106 -58.6449 -175.6354 52.1511 -69.864 173.6395 175.6469 53.6317 -62.8648 -68.5043 169.4805 52.984 54.2794 -66.9689 176.3308 176.1026 54.8543 -61.846 -68.4383 170.3133 53.6131 23.4809 -158.76 143.9299 -38.3111 -99.5461 78.2129 -52.9664 68.2774 -175.0324 69.3325 -169.4237 -52.7336 -174.428 -53.1841 63.506 -1.4987 179.1404 -179.1929 1.4462 -179.0076 1.1075 -1.2463 178.8687 179.8165 -0.8305 -0.8306 178.5224 -179.307 -56.7704 58.3691 61.2407 -176.2227 -61.0832 -52.7475 69.7891 -175.0714 -179.2324 60.1209 -55.9923 57.7496 -62.8971 -179.0103 -59.6072 179.7461 63.6329 0.3493 -179.6623 -179.7645 0.2239 -0.0176 179.9768 -179.4062 0.5882 0.2749 -179.7196 -179.7136 0.292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 15576 NPrTT= 77532 LenC2= 13870 LenP2D= 43647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.48D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00281 0.00335 0.00434 0.00519 0.00611 0.00802 0.00836 0.00938 0.00984 0.01095 0.01428 0.01453 0.01870 0.02013 0.02058 0.02101 0.02181 0.02184 0.02186 0.02242 0.02428 0.02559 0.03323 0.03685 0.03718 0.04027 0.04125 0.04229 0.04265 0.04414 0.04493 0.04698 0.04840 0.04872 0.05017 0.05440 0.05451 0.05467 0.05600 0.05629 0.05819 0.06446 0.06887 0.07042 0.07079 0.07358 0.07507 0.07529 0.08079 0.08103 0.08113 0.08133 0.08433 0.08983 0.09221 0.09638 0.09704 0.10733 0.12061 0.12124 0.12404 0.13044 0.13344 0.13972 0.15685 0.15996 0.15999 0.16000 0.16001 0.16010 0.16018 0.16043 0.16122 0.16265 0.16962 0.17883 0.18650 0.19089 0.20128 0.21486 0.22004 0.22260 0.22732 0.24056 0.24369 0.24653 0.25766 0.26444 0.27529 0.27710 0.28209 0.29151 0.29291 0.29525 0.29599 0.30158 0.31272 0.33693 0.33754 0.33825 0.33905 0.33934 0.33959 0.33990 0.34006 0.34013 0.34036 0.34042 0.34073 0.34095 0.34106 0.34115 0.34126 0.34143 0.34151 0.34160 0.34231 0.34252 0.34347 0.34454 0.34951 0.35092 0.35106 0.35245 0.35281 0.35781 0.36708 0.36806 0.37369 0.39207 0.40087 0.41120 0.43796 0.45468 0.45718 0.47221 0.48537 RFO step: Lambda=-6.57632187D-09. 1 2 0.00039360 0.00000012 0.00000011 0.00000008 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 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2.70280 2.93161 2.09284 2.09536 2.91385 2.08852 2.09167 2.67106 2.07526 2.66293 2.06650 2.09535 2.12665 2.66963 2.06891 2.07210 2.08773 2.11837 2.08783 2.08730 2.11953 2.08379 2.12594 2.03648 2.12066 1.94898 1.97728 1.94822 1.92839 1.91821 1.87217 1.97524 1.89253 1.87345 1.94089 1.95847 1.86529 1.95258 1.86927 1.87145 1.97730 1.90639 1.89934 1.92294 1.89445 1.85955 1.93863 1.90881 1.90815 1.92596 1.92183 1.85869 1.94159 1.91282 1.91706 1.91604 1.92279 1.85142 1.93802 1.92220 1.91306 1.90690 1.92371 1.85832 1.93772 1.90776 1.92164 1.90494 1.92769 1.86241 2.09564 2.10208 2.08546 2.10522 2.11750 2.06046 1.98792 1.88132 1.92339 1.89975 1.91566 1.85026 1.94476 1.92326 1.88881 1.90007 1.93559 1.86998 2.13259 2.06235 2.08825 2.11453 2.10089 2.06775 1.98163 1.87063 1.94469 1.89533 1.90630 1.86040 2.06563 2.10722 2.11028 2.10749 2.07790 2.09776 1.91451 1.98085 1.91394 1.88476 1.88456 1.88255 1.90792 1.97363 1.92719 1.88478 1.87924 1.88831 -0.50695 1.69502 -2.54148 2.65018 -1.43104 0.61565 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-3.13252 3.00283 0.92399 -1.09840 0.87815 -1.20069 3.06011 -1.17505 3.02929 1.00690 -0.01453 3.13807 3.12666 -0.00393 0.01445 -3.13723 -3.12228 0.00923 0.00259 -3.12880 3.13316 0.00177 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.003049 0.000394 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.887463e-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 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20 4 11 12 16 19 20 4 5 7 21 6 22 8 23 24 9 25 26 10 27 28 9 31 32 29 30 11 14 15 13 33 34 16 35 36 17 37 18 38 39 40 18 41 42 43 44 45 46 47 48 1.4832 1.4061 1.4712 1.4825 1.4775 1.4767 1.5516 1.5513 1.5463 1.1093 1.5554 1.1122 1.5485 1.1082 1.11 1.5475 1.1078 1.107 1.5216 1.1069 1.1089 1.547 1.1081 1.1073 1.1106 1.107 1.4375 1.4104 1.4303 1.5513 1.1075 1.1088 1.5419 1.1052 1.1069 1.4135 1.0982 1.4092 1.0935 1.1088 1.1254 1.4127 1.0948 1.0965 1.1048 1.121 1.1048 1.1045 1.1216 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 11 16 16 19 4 4 4 5 5 7 1 1 1 3 3 6 3 3 3 8 8 23 4 4 4 9 9 25 3 3 3 10 10 27 5 5 5 9 9 31 6 6 6 8 8 29 7 7 11 1 1 10 1 1 1 13 13 33 12 12 12 16 16 35 10 10 17 11 11 18 2 2 2 13 13 39 14 14 18 15 15 17 2 2 2 43 43 44 2 2 2 46 46 47 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 12 12 19 20 20 5 7 21 7 21 21 3 6 22 6 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 9 31 32 31 32 32 8 29 30 29 30 30 11 14 14 10 15 15 13 33 34 33 34 34 16 35 36 35 36 36 17 37 37 18 38 38 13 39 40 39 40 40 18 41 41 17 42 42 43 44 45 44 45 45 46 47 48 47 48 48 121.8062 116.6814 121.506 111.669 113.2953 111.6194 110.4867 109.9036 107.2684 113.1719 108.4354 107.3433 111.2025 112.212 106.8759 111.8712 107.1019 107.2296 113.2894 109.2277 108.8237 110.1759 108.5461 106.5452 111.0759 109.3677 109.3279 110.3468 110.1137 106.4957 111.2444 109.5959 109.8401 109.7796 110.1688 106.0793 111.0407 110.1341 109.6101 109.2584 110.2188 106.4744 111.0249 109.3072 110.0997 109.1452 110.4475 106.7087 120.0719 120.4399 119.4878 120.6194 121.3248 118.0558 113.8973 107.7918 110.201 108.8516 109.7581 106.0126 111.4285 110.1921 108.2221 108.8691 110.9006 107.1386 122.189 118.1634 119.6476 121.1537 120.3722 118.4735 113.5416 107.1762 111.4235 108.5944 109.2234 106.5918 118.3516 120.7351 120.9102 120.7507 119.0544 120.1924 109.6935 113.4935 109.6608 107.9891 107.9781 107.8622 109.3137 113.0798 110.4221 107.9903 107.6724 108.1923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 11 11 11 12 12 12 4 4 12 12 4 4 4 11 11 11 19 19 19 20 20 20 16 16 16 20 20 20 16 16 16 19 19 19 5 5 5 7 7 7 21 21 21 4 4 4 7 7 7 21 21 21 4 4 4 5 5 5 21 21 21 1 1 1 3 3 3 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 3 3 27 27 28 28 5 5 5 31 31 31 32 32 32 7 7 14 14 7 7 11 11 1 1 10 10 1 1 1 33 33 33 34 34 34 12 12 12 35 35 35 36 36 36 10 10 37 37 11 11 38 38 14 14 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 4 4 4 4 4 4 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 6 22 3 6 22 10 15 10 15 13 33 34 13 33 34 13 39 40 13 39 40 43 44 45 43 44 45 46 47 48 46 47 48 1 6 22 1 6 22 1 6 22 8 23 24 8 23 24 8 23 24 10 27 28 10 27 28 10 27 28 9 25 26 9 25 26 9 25 26 9 31 32 9 31 32 9 31 32 8 29 30 8 29 30 8 29 30 11 14 11 14 11 14 6 29 30 6 29 30 6 29 30 1 15 1 15 17 37 17 37 18 38 18 38 16 35 36 16 35 36 16 35 36 2 39 40 2 39 40 2 39 40 18 41 18 41 17 42 17 42 15 42 15 -29.0589 97.0982 -145.6296 151.8477 -81.9951 35.2771 0.9528 -179.0388 -179.9974 0.011 -99.3918 21.4958 136.7586 81.5119 -157.6005 -42.3376 -168.3645 -48.4492 67.8044 64.5706 -175.5141 -59.2605 56.8349 -64.0459 175.2597 -175.1979 63.9213 -56.7732 -179.4007 60.2621 -61.1232 53.5083 -66.8288 171.7858 179.9001 53.5548 -63.6677 54.3074 -72.038 170.7396 -62.0873 171.5674 54.3449 -52.9067 -176.124 67.9295 70.82 -52.3972 -168.3438 -170.2021 66.5807 -49.3659 -52.6998 -174.2872 69.5452 -176.7459 61.6667 -54.5009 63.6478 -57.9397 -174.1073 178.001 55.965 -60.2823 -56.2054 -178.2414 65.5113 60.9403 -61.0958 -177.343 54.0131 -67.1465 176.0287 176.7067 55.547 -61.2778 -66.9798 171.8605 55.0357 56.5645 -63.8963 179.1932 178.0291 57.5683 -59.3422 -64.6923 174.8469 57.9364 26.1117 -153.6731 147.5921 -32.1927 -95.9429 84.2723 -55.1141 65.4426 -177.5413 66.5588 -172.8845 -55.8684 -176.7745 -56.2179 60.7982 0.6614 -179.3467 -179.5518 0.4402 -179.683 0.3419 0.5309 -179.4442 178.8795 -1.4056 -1.1124 178.6026 178.6185 -60.4166 56.4319 58.3245 179.2894 -63.8621 -57.293 63.6719 -179.4795 172.0827 52.976 -62.8971 50.3474 -68.7593 175.3676 -67.2896 173.6037 57.7305 -0.8327 179.7984 179.1421 -0.2268 0.8274 -179.75 -178.8928 0.5298 0.1498 -179.2662 179.5175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.2059999999999 AuxInfo=1/0/N:19,20,17,8,18,9,13,14,5,15,6,16,12,7,10,3,11,4,2,1/E:(1,2)/CRV:3.3,5.3,8.3,10.3,15.3,17.3/rA:48NNCCCCCCCC3C3CCC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s3;s5;s6s8;s7;s1s10;s1;s12;s10;s11;s2s13;s14;s15s17;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s8;s8;s12;s12;s13;s13;s14;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.928252 0.000000 2.484125 6.666565 0.000000 1.468761 5.743026 1.536399 0.000000 3.836146 7.754853 1.536455 2.528787 0.000000 2.470990 6.771202 2.553743 1.536404 2.958633 0.000000 2.910419 7.501185 1.532670 2.528586 2.538751 3.145207 0.000000 4.326329 8.533582 2.559706 2.959060 1.528777 2.533513 3.177375 0.000000 3.823827 7.822730 2.978953 2.528049 2.532793 1.527021 3.747909 1.525703 0.000000 2.443246 6.862711 2.512737 2.881456 3.874362 3.616310 1.507806 4.470970 4.670350 0.000000 1.393312 5.634595 2.855626 2.490832 4.344961 3.332956 2.542995 4.892477 4.672124 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7.035182 8.073013 3.622423 2.084577 2.377242 3.791080 4.995791 0.000000 4.121101 2.097171 6.413278 5.182562 7.600206 5.864319 6.997836 8.078175 7.125737 6.189617 4.763833 2.724855 2.167328 7.057059 4.401743 1.108806 6.830912 5.586451 2.574185 3.399606 6.271335 4.954769 8.494318 7.507520 5.296812 6.317976 7.903334 7.471616 6.973933 7.760196 8.516856 8.980532 3.022548 2.484103 2.545079 3.095034 8.120663 3.444238 0.000000 4.180255 2.164039 6.048991 4.768260 6.955862 5.424687 6.987598 7.412619 6.395267 6.544194 5.228056 2.821859 2.187849 7.650879 5.334979 1.125381 7.732913 6.668102 2.800961 2.760912 5.905923 4.187761 7.915869 6.635727 4.828201 6.153741 7.886096 7.452082 5.988073 7.058931 8.051089 8.169144 2.575949 3.161550 3.096877 2.519696 8.630683 4.601930 1.791249 0.000000 5.372296 8.592122 5.932599 6.280664 7.266446 6.960150 4.730976 7.885918 8.143994 3.461005 3.966276 6.268864 6.729480 2.185922 3.448230 7.937300 1.094817 2.187092 9.695470 9.241650 5.902986 7.179282 7.298721 8.062766 7.469425 6.340082 4.779241 5.130981 8.877464 8.750592 7.418971 8.905899 7.233053 6.058713 6.009866 7.174629 2.516262 4.334676 7.758395 8.749617 0.000000 4.635725 6.681184 6.190767 5.964097 7.714662 6.715121 5.454102 8.327024 8.149422 3.932563 3.457498 4.949161 5.219987 3.427602 2.165376 6.098216 2.180851 1.096510 7.580543 7.597515 6.089514 6.672890 8.069156 8.301485 6.878996 6.304095 5.914583 5.930018 8.700340 8.778315 8.098794 9.420305 5.992451 4.462334 4.422510 5.955953 4.341595 2.463037 5.708826 7.013834 2.526561 0.000000 6.337778 2.122198 8.511320 7.373453 9.673577 8.133173 9.142940 10.258919 9.318363 8.269912 6.868979 4.991447 4.049440 9.005627 6.301054 2.675594 8.595092 7.274066 1.104774 3.397475 8.203912 7.012081 10.528963 9.456593 7.543679 8.629784 9.969959 9.704750 9.046113 9.965481 10.761459 11.112603 5.239470 4.767991 4.150094 4.723957 10.075937 5.276052 2.316989 3.151670 9.405871 7.141364 0.000000 6.655754 2.181795 8.557306 7.384422 9.496713 8.106100 9.455787 10.057299 9.061809 8.841202 7.479352 5.284624 4.281147 9.775294 7.230622 2.797336 9.597433 8.375192 1.120997 2.791752 8.242244 6.778633 10.398031 9.090757 7.478038 8.798029 10.285268 10.009319 8.585817 9.708381 10.716713 10.780233 5.222656 5.359287 4.723011 4.609502 10.801003 6.306457 2.989294 2.685219 10.502865 8.430405 1.800587 0.000000 7.141130 2.121831 9.002506 8.033473 10.075579 8.989717 9.786970 10.844336 10.032234 9.018269 7.705808 5.913155 4.632790 9.769525 7.252297 3.403173 9.432443 8.201029 1.104836 2.670136 8.509263 7.507645 10.859393 9.707602 8.514246 9.603511 10.500800 10.480073 9.631190 10.787722 11.454919 11.620920 6.157048 5.968397 4.670758 4.962175 10.787909 6.334312 3.584233 3.811816 10.230691 8.115100 1.787363 1.799186 0.000000 6.474067 2.116470 7.778469 7.084985 8.691252 8.269574 8.751887 9.669468 9.095624 8.230941 7.116349 5.548703 4.046533 9.074464 7.000224 3.416965 9.001148 8.003259 2.639121 1.104548 7.102313 6.404777 9.363425 8.178738 8.025897 9.003247 9.315268 9.570529 8.598418 9.993704 10.384033 10.343779 5.795522 6.021626 4.112749 3.836480 9.974989 6.344729 4.205306 3.767766 9.848152 8.165561 3.638569 3.070343 2.385069 0.000000 5.776168 2.176475 7.018962 6.139453 7.753854 7.138636 8.168320 8.552264 7.824242 7.860078 6.722980 4.765639 3.500165 8.917348 6.878610 2.790707 9.047224 8.088003 2.809121 1.121605 6.514766 5.307095 8.551586 7.156536 6.795727 7.993546 8.840482 8.859055 7.209382 8.654467 9.351990 9.153485 4.689874 5.372847 4.043276 3.131529 9.809435 6.256271 3.764789 2.606648 10.010062 8.418450 3.824256 2.695299 3.147042 1.800913 0.000000 4.918193 2.129033 6.017673 5.414370 6.925877 6.689433 7.036303 7.952068 7.481149 6.634154 5.611923 4.212115 2.733922 7.566675 5.735851 2.748486 7.676328 6.817340 3.398853 1.102692 5.328713 4.741214 7.585270 6.444152 6.584299 7.427904 7.585342 7.869653 7.035615 8.434375 8.657001 8.640853 4.506227 4.901423 2.889650 2.221106 8.420268 5.263363 3.756918 3.139272 8.587714 7.178349 4.227519 3.826392 3.645223 1.781979 1.801720 0.000000 0.4059768 0.2009392 0.1492557 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= 248 248 249 249 249 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 15576 NPrTT= 77532 LenC2= 13778 LenP2D= 43247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.94D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 247 247 247 247 247 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -810.642799643608 -810.776146764425 -0.133347120817 -811.046945799255 -0.270799034830 -811.045262272424 0.001683526831 -811.066962660883 -0.021700388459 -811.067812663954 -0.000850003070 -811.067850216375 -0.000037552421 -811.067859537075 -0.000009320700 -811.067813558952 0.000045978124 -811.067813738876 -0.000000179925 -811.067814183691 -0.000000444814 -811.067814413354 -0.000000229664 -811.067814438245 -0.000000024890 -811.067814438581 -0.000000000337 -811.067814438631 -0.000000000050 -811.067814438687 -0.000000000055 -811.067814439 16 8.078308178978e+02 -5.098180907699e+03 1.871824223498e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795350. IVT= 218326 IEndB= 218326 NGot= 939524096 MDV= 398215915 LenX= 398215915 LenY= 398149938 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.45698521e-01 -1.33591551e+00 -2.24769789e-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 7 7 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 -0.000821672 0.001539559 -0.003565847 0.005302461 0.003473808 0.007228431 -0.006305687 -0.000328450 0.001610946 0.000130485 0.002520770 -0.004165698 0.003190617 -0.002742210 0.000285042 -0.003810513 -0.002767860 -0.002479225 0.005882368 0.000829488 0.000673074 -0.003670314 -0.001481331 0.000658415 -0.001232835 -0.003151246 -0.002968983 -0.019009589 0.001611365 0.007557240 0.002315187 -0.000856297 0.000446752 0.002064590 -0.006022266 0.003020250 0.002805734 0.003267578 -0.002312147 0.002894135 -0.008904353 0.000578190 0.014212754 0.008961575 -0.006020910 -0.012180087 0.010041862 0.002724132 -0.011239478 0.018429038 0.003138605 0.009505794 -0.000743849 -0.004711302 0.004202772 0.009810944 0.002670103 0.005590097 0.005736522 0.014854131 0.004416755 0.002405140 0.003512047 0.006304488 -0.004724377 0.001903804 -0.003999163 0.002522866 0.005934652 0.004666537 -0.006012640 0.003173797 0.006484852 0.000620235 -0.004253660 -0.003259584 0.006484568 -0.000089952 -0.004480395 0.001232922 0.003614530 -0.006410429 -0.005658339 -0.003698417 0.005298616 -0.006535972 0.001857415 -0.002798476 -0.003273772 -0.006289791 -0.005798626 0.004762086 -0.002399992 -0.004183701 -0.005947790 0.001705150 -0.002871704 -0.007084098 -0.002263007 -0.000875266 0.008386193 -0.003135348 -0.000029543 0.005274828 0.002026229 -0.000074921 -0.004485161 0.003913248 -0.005785893 -0.002705043 0.003427716 0.005249960 -0.003913994 -0.002008553 0.002950231 0.005276148 -0.004274678 0.000527376 -0.014735358 -0.009212604 -0.003010708 0.006382019 0.001031700 0.004364284 0.004583374 -0.002145458 -0.000858317 0.004067657 -0.004990042 0.003769173 -0.012814526 -0.007705965 0.003285231 -0.000505133 0.005036713 0.006473417 0.000619340 0.000998074 -0.002969547 -0.014107534 -0.005177320 -0.006211467 0.000661712 0.000288512 0.019009589 0.005628896 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -811.080804874874 -811.080810187080 -0.000005312206 -811.080810166531 0.000000020549 -811.080810226211 -0.000000059680 -811.080810227361 -0.000000001150 -811.080810228107 -0.000000000747 -811.080810228138 -0.000000000030 -811.080810228188 -0.000000000050 -811.080810228 8 8.066872365604e+02 -5.052212956058e+03 1.849546862440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795350. IVT= 218326 IEndB= 218326 NGot= 939524096 MDV= 398215915 LenX= 398215915 LenY= 398149938 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -14.002870 -13.986325 -9.931598 -9.928555 -9.926565 -9.917489 -9.907464 -9.906393 -9.899661 -9.892483 -9.891853 -9.890612 -9.889865 -9.889101 -9.889090 -9.888135 -9.884378 -9.882552 -9.879876 -9.875756 -0.857776 -0.831902 -0.754926 -0.752071 -0.704527 -0.694435 -0.671361 -0.659429 -0.645289 -0.632850 -0.618153 -0.586084 -0.561445 -0.555045 -0.538146 -0.516542 -0.511965 -0.505546 -0.466244 -0.456022 -0.438127 -0.427725 -0.422757 -0.417020 -0.404617 -0.395569 -0.393564 -0.388168 -0.382777 -0.372504 -0.367765 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0.74684 0.38404 0.87397 0.91179 0.81997 -0.14448 -0.11453 0.15665 1.17437 0.81387 0.75986 0.36516 0.91087 0.85238 0.81349 -0.03478 -0.02939 0.16867 1.17430 0.81420 0.72892 0.66865 0.79481 0.95108 0.89103 0.04664 0.22306 0.15082 1.17428 0.81416 0.72509 0.61852 0.85075 0.93202 0.88130 0.03862 0.22047 0.13536 1.17439 0.81403 0.75034 0.56386 0.90623 0.91946 0.78910 0.21445 0.03957 0.25524 1.17430 0.81409 0.74500 0.52519 0.91240 0.90411 0.82359 0.17626 0.01327 0.27789 1.17436 0.81420 0.73076 0.62263 0.83355 0.92368 0.86155 0.02834 0.23612 0.11656 1.17436 0.81419 0.74794 0.52116 0.89121 0.92406 0.80613 0.04171 0.12737 0.23139 1.17441 0.81411 0.75274 0.54165 0.90065 0.92536 0.77771 0.04959 0.10356 0.21927 1.17431 0.81432 0.73475 0.68163 0.82689 0.93364 0.91056 0.12183 0.21646 0.20112 1.17429 0.81434 0.73342 0.69203 0.95098 0.87266 0.85203 0.23045 0.16942 0.13792 0.51661 0.25389 0.51856 0.27503 0.51414 0.28869 0.51423 0.28549 0.51549 0.28614 0.51427 0.26044 0.51385 0.26226 0.51307 0.26166 0.51348 0.29895 0.51463 0.28187 0.51518 0.27565 0.51491 0.28350 0.51677 0.27385 0.51499 0.26865 0.51134 0.24305 0.51530 0.27557 0.51761 0.25977 0.51914 0.25404 0.51606 0.27544 0.51022 0.32122 0.51678 0.26223 0.51732 0.26582 0.51386 0.26055 0.50874 0.30667 0.51324 0.26451 0.51326 0.26658 0.50815 0.31001 0.51539 0.24754 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 N N 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 -0.181577 -0.073500 -0.093915 -0.100813 -0.446984 -0.429893 -0.627979 -0.418420 -0.384034 0.377488 0.205490 -0.443515 -0.390572 -0.426660 -0.366080 -0.341739 -0.279518 -0.259065 -0.615497 -0.627554 0.229500 0.206404 0.197173 0.200284 0.198375 0.225292 0.223891 0.225269 0.187574 0.203494 0.209173 0.201593 0.209372 0.216353 0.245606 0.209124 0.222626 0.226825 0.208500 0.168556 0.220990 0.216863 0.225591 0.184588 0.222248 0.220161 0.181841 0.237070 0.00000 2.86684823e-01 -1.32365750e+00 -1.74436089e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7287 -3.3644 -0.4434 3.4708 -114.2917 -123.2903 -124.1586 -0.1278 -4.4696 -1.2784 6.2885 -2.7101 -3.5784 -0.1278 -4.4696 -1.2784 -5.8573 38.0800 1.9053 -10.8549 -3.3911 3.9657 -3.0823 0.1990 -1.1687 -14.0334 -6244.5041 -2987.9817 -704.4027 -132.0376 -16.0822 -68.5301 -42.2899 1.7386 -43.4755 -1620.5146 -1180.3694 -667.9355 -22.6705 -34.1653 -10.8772 0 -811.0808102 4.567E-9 5.734E-6 4.6753621,-2.0149172,-2.6604449,-0.0949945,-3.3230263,-0.9504647 C01[X(C18H28N2)] 0.2866848 -1.3236575 -0.1744361 @ 0.000010193 -0.000021237 -0.000004638 0.000009665 0.000001919 -0.000005728 -0.000003878 0.000002565 0.000000732 -0.000001612 0.000009208 -0.000005382 -0.000003838 0.000005850 0.000003851 0.000008645 -0.000002576 0.000004343 -0.000001474 0.000001738 0.000005855 0.000000734 -0.000005291 0.000006843 -0.000005223 -0.000000599 -0.000004015 0.000011715 -0.000000687 -0.000006409 -0.000004846 0.000004608 0.000002849 -0.000014057 0.000017306 0.000004399 -0.000009660 -0.000001096 0.000014725 -0.000008969 0.000007514 0.000000613 -0.000002322 -0.000005947 -0.000004587 0.000022796 -0.000010159 -0.000001647 -0.000003278 -0.000005244 -0.000005934 0.000009877 0.000005379 -0.000010421 -0.000015532 -0.000005483 0.000005684 -0.000009872 0.000004034 -0.000009071 -0.000002429 0.000002794 0.000000314 0.000000694 0.000002693 -0.000001418 -0.000000757 0.000002113 0.000002582 -0.000002451 0.000000489 0.000004090 0.000000663 -0.000000286 0.000002068 0.000001380 -0.000004180 -0.000001276 -0.000000361 0.000000673 -0.000002081 0.000001500 0.000001381 -0.000000672 0.000001636 -0.000002638 0.000004627 0.000001211 -0.000005062 0.000005590 -0.000001076 0.000000626 0.000001001 -0.000001920 0.000002772 0.000004389 0.000004814 -0.000005031 0.000000906 -0.000000320 -0.000005442 -0.000004141 0.000008938 -0.000000544 -0.000003142 -0.000004826 -0.000006143 0.000000481 0.000001426 0.000002137 -0.000006087 0.000001871 0.000001593 -0.000005527 -0.000006087 -0.000000803 -0.000002809 0.000001701 0.000002440 0.000006713 -0.000000074 0.000003330 -0.000006467 0.000000006 -0.000001665 -0.000006491 0.000003248 0.000001030 0.000000418 0.000000645 -0.000000668 0.000000510 0.000002595 -0.000000869 0.000000225 0.000000579 0.000000468 0.000007070 0.000000237 0.000001496 0.000004578 -0.000001906 0.000005496 0.000002483 244.2059999999999 AuxInfo=1/0/N:19,20,17,8,18,9,13,14,5,15,6,16,12,7,10,3,11,4,2,1/E:(1,2)/CRV:3.3,5.3,8.3,10.3,15.3,17.3/rA:48NNCCCCCCCC3C3CCC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s3;s5;s6s8;s7;s1s10;s1;s12;s10;s11;s2s13;s14;s15s17;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s8;s8;s12;s12;s13;s13;s14;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000029224 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H28N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.2059999999999 0 1 AuxInfo=1/0/N:19,20,17,8,18,9,13,14,5,15,6,16,12,7,10,3,11,4,2,1/E:(1,2)/CRV:3.3,5.3,8.3,10.3,15.3,17.3/rA:48NNCCCCCCCC3C3CCC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s3;s5;s6s8;s7;s1s10;s1;s12;s10;s11;s2s13;s14;s15s17;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s8;s8;s12;s12;s13;s13;s14;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2409.inp" -scrdir="/scratch/" chk=000029224-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 000029224 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000625 0.000083 0.062630 0.025041 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.379039e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1584.8980362094 256 592 256 75 75 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 AuxInfo=1/0/N:19,20,17,8,18,9,13,14,5,15,6,16,12,7,10,3,11,4,2,1/E:(1,2)/CRV:3.3,5.3,8.3,10.3,15.3,17.3/rA:48NNCCCCCCCC3C3CCC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s3;s5;s6s8;s7;s1s10;s1;s12;s10;s11;s2s13;s14;s15s17;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s8;s8;s12;s12;s13;s13;s14;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.058053 0.000000 2.504364 6.886865 0.000000 1.483182 5.920507 1.551588 0.000000 3.868437 7.979333 1.551334 2.549301 0.000000 2.522543 6.935795 2.573839 1.555380 2.975425 0.000000 2.918068 7.694598 1.546255 2.536111 2.585599 3.156697 0.000000 4.383161 8.751765 2.589186 2.994588 1.548458 2.550670 3.224762 0.000000 3.882806 7.992302 3.013440 2.558329 2.551705 1.547496 3.800304 1.547041 0.000000 2.470280 7.004186 2.532028 2.920101 3.926496 3.703644 1.521588 4.563038 4.784474 0.000000 1.406075 5.706794 2.873495 2.524907 4.391650 3.440243 2.563892 4.991017 4.790685 1.437470 0.000000 1.471242 3.887797 3.806677 2.514766 5.019116 3.276754 4.387972 5.443884 4.623119 3.828602 2.510723 0.000000 2.533843 2.530095 4.472481 3.468486 5.677869 4.563515 5.214723 6.403649 5.729624 4.599054 3.313783 1.551331 0.000000 3.748687 7.865143 3.810095 4.330316 5.092993 5.023517 2.545363 5.719842 6.073821 1.410375 2.459954 4.970615 5.622629 0.000000 2.472596 5.451076 4.277812 3.841083 5.810774 4.672573 3.860409 6.406320 6.113228 2.458845 1.430258 2.918687 3.441394 2.804633 0.000000 3.882969 1.482499 5.913269 4.756021 7.012632 5.608096 6.694395 7.610923 6.733884 6.049998 4.691172 2.555771 1.541923 7.026218 4.579240 0.000000 4.277497 7.697953 4.963979 5.214087 6.359581 5.933687 3.860062 6.985224 7.157850 2.472042 2.871474 5.199527 5.714620 1.413466 2.452997 6.965097 0.000000 3.761251 6.551343 5.133471 4.997867 6.644328 5.769424 4.357649 7.261685 7.156980 2.836147 2.473199 4.327683 4.748392 2.426954 1.409161 5.835657 1.412703 0.000000 6.289625 1.477516 8.255071 7.177617 9.324661 8.035731 9.039570 9.991895 9.101882 8.297034 6.940221 4.981805 3.830960 9.120993 6.547952 2.449174 8.840742 7.596805 0.000000 5.484039 1.476658 6.849107 6.059703 7.760076 7.195623 7.856202 8.664851 8.031668 7.384039 6.236420 4.521413 3.063686 8.320323 6.229224 2.471802 8.330653 7.341220 2.443622 0.000000 2.739736 6.433113 1.109317 2.158676 2.173858 3.504816 2.155025 3.521702 3.965105 2.774142 3.008844 3.903569 4.177403 3.919994 4.261065 5.661920 4.960454 5.081617 7.865560 6.257609 0.000000 2.096322 5.423254 2.158553 1.112198 2.781286 2.163559 3.475467 3.340126 2.771889 3.883806 3.338844 2.580892 3.188682 5.281625 4.522585 4.338743 6.104104 5.769900 6.674268 5.367780 2.411313 0.000000 4.677334 8.774337 2.183385 3.505810 1.108228 3.975212 2.770324 2.193086 3.513787 4.208671 4.950338 5.924578 6.495232 5.156561 6.332909 7.894471 6.498780 6.986013 10.165587 8.495019 2.543006 3.795730 0.000000 4.195476 7.665084 2.179461 2.843192 1.110031 3.406385 3.519948 2.173316 2.835586 4.705380 4.941070 5.115059 5.562568 5.930023 6.317807 6.793878 7.120188 7.268026 8.995119 7.271329 2.424919 2.618869 1.777912 0.000000 2.745705 6.549033 3.525312 2.188452 3.983204 1.107821 4.130932 3.514402 2.194123 4.408700 3.825425 2.986697 4.356211 5.703318 4.841413 5.139235 6.425910 6.041950 7.501764 6.928331 4.324874 2.493975 5.026893 4.238560 0.000000 2.777973 7.556508 2.857689 2.187318 3.385818 1.106987 2.854483 2.837035 2.190515 3.305536 3.269620 3.715738 5.113902 4.464840 4.439212 6.209295 5.377941 5.350181 8.645636 7.946777 3.872555 3.082934 4.203240 4.083031 1.774574 0.000000 3.906875 8.431081 2.182666 3.496366 2.846060 4.162116 1.106852 3.660681 4.565676 2.163378 3.415532 5.366513 6.027058 2.689901 4.578352 7.546611 4.080000 4.838193 9.823263 8.487060 2.467911 4.306755 2.580247 3.781130 5.182031 3.868944 0.000000 3.381769 8.382036 2.187354 2.856475 2.794762 2.886899 1.108920 2.862919 3.413735 2.169899 3.128213 4.795893 5.857502 3.027518 4.384843 7.255692 4.317955 4.853126 9.661644 8.621930 3.079614 3.873423 3.027133 3.845221 3.882375 2.293479 1.770517 0.000000 4.182007 7.649321 3.408255 2.826151 2.831306 2.182824 4.514494 2.180322 1.110618 5.454225 5.290281 4.678710 5.587348 6.810311 6.583780 6.462061 7.852566 7.736557 8.723793 7.545165 4.150365 2.579957 3.845252 2.663332 2.509839 3.101316 5.246015 4.327565 0.000000 4.702385 8.792236 4.025015 3.520014 3.515443 2.190318 4.583371 2.194366 1.106966 5.530371 5.554301 5.348083 6.572442 6.741356 6.809888 7.466958 7.799716 7.812794 9.811965 8.911627 5.027286 3.782143 4.360153 3.842399 2.531563 2.518621 5.340392 3.977581 1.779263 0.000000 4.624473 9.344787 2.903358 3.432573 2.192476 2.840480 2.967437 1.108128 2.179942 4.317378 4.965767 5.814844 6.898532 5.301488 6.337668 8.159694 6.599362 7.028135 10.586377 9.378470 3.921074 4.052616 2.507172 3.093483 3.847344 2.678723 3.331534 2.290317 3.091459 2.497820 0.000000 5.425284 9.556550 3.535814 3.989810 2.185084 3.512520 4.218816 1.107254 2.191659 5.618486 6.077855 6.412911 7.301126 6.732565 7.498375 8.454014 8.032598 8.350104 10.783142 9.355780 4.336235 4.145095 2.535305 2.470730 4.358824 3.852999 4.487605 3.856541 2.496057 2.543553 1.774787 0.000000 2.094473 4.194674 4.021495 2.529125 4.959064 2.925292 4.813023 5.171248 4.112520 4.543650 3.370586 1.107483 2.177940 5.791464 3.951556 2.773454 6.152838 5.352085 5.156723 4.708539 4.267679 2.334402 5.974600 4.935748 2.365883 3.583044 5.831997 5.069527 4.011435 4.751604 5.658814 6.048339 0.000000 2.126187 4.125152 4.614846 3.346550 5.883540 3.818039 4.908862 6.169951 5.281363 4.107033 2.716302 1.108815 2.190681 5.057403 2.671199 2.779936 5.044578 4.004266 5.003879 5.055161 4.792156 3.599741 6.766136 6.094435 3.384231 4.016889 5.914724 5.202152 5.458633 5.860338 6.399432 7.178679 1.770161 0.000000 2.811141 2.708202 4.701694 3.961589 6.054319 5.175767 5.208688 6.911125 6.411093 4.356403 3.109091 2.193559 1.105201 5.160491 2.908424 2.168237 5.065115 4.047470 4.031107 3.324411 4.268491 3.881366 6.741491 6.042587 5.103474 5.563538 5.915319 5.958485 6.385927 7.284797 7.300465 7.856880 3.097683 2.555387 0.000000 2.751011 2.868226 4.081735 3.256515 5.120561 4.510151 5.079535 5.990612 5.441576 4.737745 3.665494 2.169250 1.106859 5.854398 4.099621 2.195536 6.150112 5.370879 4.266762 2.832697 3.640516 2.709298 5.909490 4.836505 4.448933 5.211342 5.797235 5.799362 5.160626 6.378919 6.613392 6.795231 2.513824 3.090588 1.779770 0.000000 4.624742 8.866466 4.149345 4.951160 5.198482 5.548819 2.721389 5.799191 6.394664 2.158060 3.446111 5.938977 6.599112 1.098179 3.902709 8.042356 2.177053 3.425423 10.156470 9.233431 4.293441 5.913858 5.043761 6.117304 6.349589 4.927389 2.464797 3.077773 7.191983 7.020592 5.252480 6.723732 6.691299 6.087742 6.160435 6.728314 0.000000 2.726500 4.634019 4.923031 4.206091 6.431440 5.009390 4.754224 6.994710 6.498505 3.458895 2.196153 2.574263 2.913630 3.897739 1.093543 3.776417 3.430625 2.156595 5.607835 5.590070 4.862949 4.697791 7.063817 6.806779 4.950422 4.917962 5.540515 5.255680 6.845275 7.174450 7.035183 8.073014 3.622424 2.084578 2.377242 3.791079 4.995791 0.000000 4.121101 2.097170 6.413278 5.182561 7.600205 5.864319 6.997835 8.078174 7.125737 6.189617 4.763832 2.724855 2.167327 7.057058 4.401743 1.108806 6.830911 5.586450 2.574185 3.399606 6.271335 4.954768 8.494318 7.507519 5.296811 6.317976 7.903334 7.471615 6.973933 7.760195 8.516855 8.980532 3.022547 2.484102 2.545078 3.095033 8.120662 3.444237 0.000000 4.180256 2.164038 6.048991 4.768260 6.955862 5.424688 6.987599 7.412620 6.395268 6.544194 5.228057 2.821860 2.187849 7.650879 5.334980 1.125381 7.732913 6.668102 2.800962 2.760913 5.905924 4.187761 7.915869 6.635727 4.828201 6.153742 7.886096 7.452083 5.988073 7.058931 8.051089 8.169145 2.575950 3.161549 3.096876 2.519696 8.630683 4.601930 1.791249 0.000000 5.372295 8.592122 5.932599 6.280664 7.266445 6.960150 4.730976 7.885918 8.143994 3.461005 3.966275 6.268864 6.729480 2.185922 3.448229 7.937299 1.094817 2.187092 9.695470 9.241650 5.902986 7.179281 7.298721 8.062766 7.469425 6.340082 4.779241 5.130980 8.877464 8.750592 7.418971 8.905898 7.233053 6.058713 6.009866 7.174629 2.516262 4.334676 7.758395 8.749617 0.000000 4.635726 6.681184 6.190768 5.964098 7.714663 6.715122 5.454102 8.327024 8.149423 3.932564 3.457498 4.949161 5.219987 3.427602 2.165376 6.098216 2.180851 1.096511 7.580543 7.597515 6.089514 6.672890 8.069156 8.301486 6.878996 6.304095 5.914584 5.930019 8.700340 8.778316 8.098795 9.420306 5.992452 4.462335 4.422510 5.955953 4.341596 2.463037 5.708826 7.013834 2.526562 0.000000 6.337779 2.122198 8.511320 7.373453 9.673577 8.133173 9.142941 10.258919 9.318364 8.269912 6.868980 4.991447 4.049441 9.005626 6.301054 2.675594 8.595091 7.274066 1.104774 3.397475 8.203912 7.012081 10.528963 9.456593 7.543679 8.629785 9.969959 9.704750 9.046114 9.965481 10.761459 11.112604 5.239470 4.767991 4.150094 4.723957 10.075937 5.276052 2.316989 3.151670 9.405871 7.141364 0.000000 6.655755 2.181795 8.557306 7.384422 9.496713 8.106100 9.455787 10.057299 9.061809 8.841202 7.479353 5.284624 4.281148 9.775294 7.230623 2.797336 9.597433 8.375192 1.120997 2.791751 8.242243 6.778632 10.398031 9.090757 7.478038 8.798030 10.285268 10.009319 8.585817 9.708381 10.716713 10.780234 5.222656 5.359287 4.723011 4.609502 10.801003 6.306457 2.989294 2.685219 10.502866 8.430405 1.800588 0.000000 7.141130 2.121831 9.002506 8.033473 10.075579 8.989717 9.786970 10.844336 10.032234 9.018269 7.705808 5.913155 4.632790 9.769524 7.252297 3.403173 9.432443 8.201028 1.104835 2.670135 8.509263 7.507645 10.859392 9.707602 8.514246 9.603511 10.500799 10.480073 9.631191 10.787722 11.454919 11.620920 6.157048 5.968396 4.670757 4.962175 10.787908 6.334312 3.584233 3.811816 10.230691 8.115099 1.787363 1.799187 0.000000 6.474068 2.116470 7.778469 7.084985 8.691252 8.269575 8.751887 9.669468 9.095625 8.230941 7.116349 5.548703 4.046533 9.074464 7.000224 3.416966 9.001148 8.003258 2.639120 1.104548 7.102313 6.404777 9.363425 8.178739 8.025897 9.003247 9.315268 9.570529 8.598418 9.993704 10.384033 10.343780 5.795523 6.021625 4.112749 3.836480 9.974989 6.344729 4.205306 3.767766 9.848152 8.165561 3.638568 3.070343 2.385068 0.000000 5.776168 2.176475 7.018961 6.139452 7.753853 7.138636 8.168320 8.552264 7.824242 7.860077 6.722980 4.765639 3.500165 8.917347 6.878610 2.790707 9.047223 8.088002 2.809121 1.121605 6.514765 5.307095 8.551586 7.156536 6.795727 7.993545 8.840482 8.859054 7.209382 8.654467 9.351990 9.153485 4.689874 5.372847 4.043276 3.131529 9.809434 6.256271 3.764789 2.606648 10.010061 8.418449 3.824256 2.695299 3.147042 1.800913 0.000000 4.918194 2.129034 6.017673 5.414370 6.925878 6.689434 7.036304 7.952068 7.481150 6.634154 5.611924 4.212116 2.733922 7.566675 5.735852 2.748486 7.676328 6.817340 3.398853 1.102691 5.328714 4.741215 7.585270 6.444152 6.584299 7.427904 7.585343 7.869653 7.035616 8.434376 8.657001 8.640854 4.506228 4.901423 2.889651 2.221106 8.420268 5.263363 3.756918 3.139273 8.587714 7.178349 4.227518 3.826392 3.645223 1.781979 1.801719 0.000000 C18H28N2 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 0 244.2059999999999 AuxInfo=1/0/N:19,20,17,8,18,9,13,14,5,15,6,16,12,7,10,3,11,4,2,1/E:(1,2)/CRV:3.3,5.3,8.3,10.3,15.3,17.3/rA:48NNCCCCCCCC3C3CCC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s3;s5;s6s8;s7;s1s10;s1;s12;s10;s11;s2s13;s14;s15s17;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s8;s8;s12;s12;s13;s13;s14;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4059768 0.2009392 0.1492557 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= 15576 NPrTT= 77532 LenC2= 13778 LenP2D= 43247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.94D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 247 247 247 247 247 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -810.688158370574 -810.807068804705 -0.118910434131 -811.054569238377 -0.247500433672 -811.050519226422 0.004050011955 -811.079265365655 -0.028746139233 -811.080516285238 -0.001250919584 -811.080555753509 -0.000039468271 -811.080569808899 -0.000014055390 -811.080812431905 -0.000242623006 -811.080812633873 -0.000000201968 -811.080813282318 -0.000000648445 -811.080813592348 -0.000000310029 -811.080813634108 -0.000000041760 -811.080813634851 -0.000000000743 -811.080813634928 -0.000000000077 -811.080813634991 -0.000000000063 -811.080813635 16 8.066871778733e+02 -5.052212823429e+03 1.849546795711e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795782. IVT= 218758 IEndB= 218758 NGot= 939524096 MDV= 398215483 LenX= 398215483 LenY= 398149506 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= 32896 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549590939. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 3.82D+02 1.16D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 9.04D+01 2.40D+00. 144 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 3.44D-01 5.40D-02. 144 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 6.87D-05 7.37D-04. 64 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 9.19D-09 7.27D-06. 3 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 4.07D-13 3.77D-08. 2 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 4.83D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 645 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.279 -0.927 237.951 -16.522 1.809 151.434 359.914 -12.805 417.292 -41.515 5.164 258.256 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4903.400S Wed May 3 09:58:55 2017 -14.00287 -13.98633 -9.93160 -9.92856 -9.92656 -9.91749 -9.90747 -9.90639 -9.89966 -9.89248 -9.89185 -9.89061 -9.88987 -9.88910 -9.88909 -9.88813 -9.88438 -9.88255 -9.87988 -9.87576 -0.85778 -0.83190 -0.75492 -0.75207 -0.70453 -0.69443 -0.67136 -0.65943 -0.64529 -0.63285 -0.61815 -0.58608 -0.56145 -0.55505 -0.53815 -0.51654 -0.51197 -0.50555 -0.46625 -0.45602 -0.43812 -0.42772 -0.42276 -0.41702 -0.40462 -0.39557 -0.39356 -0.38817 -0.38278 -0.37251 -0.36777 -0.36255 -0.35664 -0.34712 -0.34606 -0.34050 -0.33119 -0.32642 -0.32092 -0.32039 -0.31285 -0.30862 -0.30198 -0.30080 -0.29855 -0.28806 -0.28473 -0.28174 -0.26567 -0.26085 -0.25784 -0.23462 -0.19844 -0.15767 -0.14467 -0.01621 0.00006 0.07201 0.07413 0.08030 0.08476 0.08883 0.09979 0.10390 0.10752 0.11128 0.11682 0.11961 0.12268 0.12424 0.13074 0.13256 0.13940 0.14863 0.15008 0.15278 0.15699 0.15947 0.16485 0.16786 0.16990 0.17195 0.17669 0.18057 0.18274 0.19042 0.19400 0.19638 0.19777 0.20268 0.20807 0.20980 0.21764 0.22085 0.22396 0.22868 0.23514 0.23887 0.24477 0.24794 0.25240 0.25436 0.26381 0.26551 0.27562 0.27791 0.28554 0.29646 0.29928 0.30412 0.30799 0.31563 0.32160 0.32908 0.33350 0.33586 0.34297 0.35430 0.35982 0.36876 0.37133 0.37506 0.38243 0.38691 0.39073 0.39447 0.40080 0.40206 0.40856 0.41797 0.42234 0.42811 0.42981 0.43432 0.43805 0.44581 0.45494 0.46626 0.47546 0.47977 0.48011 0.49682 0.49925 0.50333 0.51471 0.52742 0.54440 0.54571 0.54884 0.56933 0.57653 0.60590 0.61947 0.63929 0.64604 0.65552 0.67762 0.68539 0.69040 0.72136 0.75697 0.76757 0.78441 0.79128 0.82456 0.83427 0.83727 0.86381 0.87927 0.89861 0.92657 0.93388 0.93916 0.94862 0.96538 0.96858 0.97541 0.99563 1.00200 1.01623 1.02943 1.02999 1.03516 1.04482 1.04943 1.06212 1.08398 1.08756 1.10530 1.11040 1.11427 1.11888 1.13584 1.13689 1.15705 1.16517 1.18071 1.19344 1.20079 1.20589 1.21590 1.23228 1.25136 1.25574 1.27394 1.30630 1.33346 1.36296 1.37679 1.40334 1.45152 1.47967 1.49487 1.51232 1.56706 1.62722 22.34999 22.48717 22.50765 22.56185 22.57674 22.59675 22.59902 22.61333 22.61693 22.62660 22.66413 22.67615 22.69206 22.69358 22.70795 22.71868 22.73442 22.81197 31.53379 31.60653 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 N N 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 -0.181652 -0.073487 -0.093566 -0.100895 -0.447193 -0.430093 -0.628037 -0.418536 -0.383876 0.377226 0.205548 -0.443404 -0.390584 -0.426617 -0.365993 -0.341697 -0.279531 -0.259037 -0.615600 -0.627497 0.229507 0.206473 0.197182 0.200326 0.198385 0.225372 0.223904 0.225284 0.187564 0.203488 0.209210 0.201611 0.209347 0.216326 0.245602 0.209124 0.222617 0.226803 0.208484 0.168553 0.220996 0.216852 0.225611 0.184607 0.222268 0.220144 0.181821 0.237063 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 N N C C C C C C C C C C C C C C C C C C -0.181652 -0.073487 0.135941 0.105578 -0.049684 -0.006335 -0.178850 -0.007715 0.007175 0.377226 0.205548 -0.017731 0.064141 -0.204000 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