Gaussian 09 GINC-KIMIK2076 CBGUSER 000213997 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 380.22319999999974 0 1 AuxInfo=1/0/N:28,29,16,26,27,11,23,21,22,17,18,19,20,14,24,25,12,13,15,10,8,9,6,7,1,2,5,3,4/E:(1,2)(4,5)(8,9)(10,11)(12,13)(15,16)(17,18)(21,22)(23,24)(25,26)(28,29)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1,27.1/rA:53O1O1OOO1O1O1NNCCC3C3C3C3CC3C3CCC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s1s8s10;s2s9s10;s10;s5s8s9;s11;s14;s14;s3s8;s4s9;s17;s18;s21s22;s3s6;s4s7;s24;s25;s26;s27;s11;s11;s16;s16;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23045.inp" -scrdir="/scratch/" chk=000213997.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000213997 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 16 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 10 10 11 11 11 14 14 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 26 26 27 27 27 28 28 28 29 29 29 12 13 19 24 20 25 15 24 25 12 15 19 13 15 20 11 12 13 14 16 30 31 17 18 32 33 34 21 35 22 36 37 38 39 40 23 41 23 42 43 26 27 28 44 45 29 46 47 48 49 50 51 52 53 1.2079 1.2074 1.4481 1.3938 1.4483 1.3938 1.2092 1.2028 1.2028 1.4312 1.4332 1.4879 1.4327 1.4339 1.4877 1.5557 1.5358 1.5336 1.5282 1.5223 1.1119 1.1111 1.4051 1.4016 1.0972 1.0988 1.0971 1.396 1.0943 1.3988 1.0913 1.1147 1.1127 1.1146 1.1127 1.3988 1.09 1.397 1.0901 1.089 1.5023 1.5022 1.5222 1.1136 1.1131 1.5222 1.1136 1.1131 1.0978 1.0968 1.1004 1.1004 1.0968 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 20 12 12 15 13 13 15 11 11 11 12 12 13 10 10 10 16 16 30 1 1 8 2 2 9 10 10 17 5 5 8 11 11 11 32 32 33 14 14 21 14 14 22 3 3 3 8 8 37 4 4 4 9 9 39 17 17 23 18 18 23 21 21 22 3 3 6 4 4 7 24 24 24 28 28 44 25 25 25 29 29 46 26 26 26 48 48 49 27 27 27 51 51 52 3 4 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 24 25 15 19 19 15 20 20 12 13 14 13 14 14 16 30 31 30 31 31 8 10 10 9 10 10 17 18 18 8 9 9 32 33 34 33 34 34 21 35 35 22 36 36 8 37 38 37 38 38 9 39 40 39 40 40 23 41 41 23 42 42 22 43 43 6 26 26 7 27 27 28 44 45 44 45 45 29 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 118.9766 118.9514 124.4507 119.0361 116.2519 124.5423 119.0266 116.1374 108.2298 107.4634 108.8925 114.0068 107.9076 110.2299 113.1458 108.2577 108.6491 110.1057 109.9299 106.5183 119.122 123.8068 116.9528 118.9167 124.0708 116.9116 119.1256 121.4889 119.3602 122.0021 121.9243 116.0524 112.1998 110.4584 112.1815 106.6395 108.3533 106.7057 120.2689 120.4819 119.2488 120.1045 121.3644 118.5225 105.7953 110.6401 104.7342 110.8073 110.5126 113.8879 105.7722 110.6025 104.7552 110.845 110.5286 113.8712 120.2371 119.7121 120.0508 120.3957 119.5517 120.0522 119.6204 120.1613 120.2178 121.073 107.5397 131.3753 121.0457 107.5523 131.3906 110.7718 110.3382 108.2485 110.9065 110.7545 105.6718 110.7695 110.3415 108.2536 110.9061 110.7491 105.6717 111.8056 111.1116 111.5171 107.4889 107.1004 107.5875 111.518 111.1106 111.8092 107.5843 107.1003 107.4884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 19 19 25 25 25 20 20 15 15 19 19 12 12 19 19 12 12 12 15 15 15 15 15 20 20 13 13 20 20 13 13 13 15 15 15 12 12 12 13 13 13 14 14 14 11 11 13 13 14 14 11 11 12 12 14 14 11 11 12 12 13 13 10 10 10 30 30 30 31 31 31 10 10 18 18 10 10 17 17 14 14 35 35 14 14 36 36 17 17 41 41 18 18 42 42 3 3 3 6 6 6 4 4 4 7 7 7 24 24 24 44 44 44 45 45 45 25 25 25 46 46 46 47 47 47 3 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 19 19 19 24 24 20 20 20 25 25 12 12 12 12 15 15 15 15 19 19 19 19 19 19 13 13 13 13 15 15 15 15 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 8 37 38 6 26 9 39 40 7 27 1 10 1 10 5 9 5 9 3 37 38 3 37 38 2 10 2 10 5 8 5 8 4 39 40 4 39 40 16 30 31 16 30 31 16 30 31 1 8 1 8 1 8 2 9 2 9 2 9 17 18 17 18 17 18 32 33 34 32 33 34 32 33 34 21 35 21 35 22 36 22 36 23 41 23 41 23 42 23 42 22 43 22 43 21 43 21 43 28 44 45 28 44 45 29 46 47 29 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 122.9819 2.913 -120.214 7.7901 -173.3314 -123.4087 -3.3289 119.7699 -7.6757 173.4217 -173.4066 10.3981 0.4904 -175.7048 -169.4463 8.9094 16.5027 -165.1417 -89.29 30.6694 157.877 85.1003 -154.9403 -27.7327 174.176 -9.3266 0.6509 177.1484 168.8633 -9.4937 -17.4425 164.2004 89.0492 -30.8718 -158.0982 -85.0119 155.0672 27.8408 61.9636 -175.7137 -60.4159 -61.5859 60.7369 176.0347 179.0209 -58.6564 56.6414 36.439 -147.5615 155.948 -28.0524 -81.2511 94.7484 -36.2387 147.4628 -156.1799 27.5216 82.296 -94.0025 -73.7201 104.4367 43.5421 -138.3011 168.6243 -13.2189 61.5697 -179.5923 -60.6827 -59.7163 59.1217 178.0313 -176.7677 -57.9296 60.98 179.4434 -0.3238 1.2468 -178.5204 -179.3978 -0.4865 -1.2452 177.666 -0.4123 179.694 179.3578 -0.5359 0.4133 -179.801 -178.5287 1.257 -0.4299 179.8264 179.4635 -0.2803 0.43 -179.8264 -179.3546 0.389 -139.2119 -16.0079 99.1782 39.508 162.712 -82.1019 139.2771 16.0729 -99.1177 -39.4696 -162.6738 82.1356 66.2383 -173.6662 -53.6406 -56.6368 63.4586 -176.5157 -173.6368 -53.5413 66.4844 53.6686 173.6902 -66.2133 176.5461 -63.4323 56.6642 -66.4578 53.5638 173.6604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 287 318 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 53 53 53 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= 24753 NPrTT= 126934 LenC2= 20500 LenP2D= 61536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 7.38D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00106 0.00271 0.00459 0.00469 0.00473 0.00534 0.00575 0.00633 0.00651 0.00737 0.00924 0.01006 0.01072 0.01175 0.01209 0.01422 0.01764 0.02017 0.02064 0.02100 0.02111 0.02112 0.02119 0.02125 0.02127 0.02134 0.02926 0.03541 0.03628 0.03725 0.04167 0.04404 0.04433 0.04602 0.04779 0.05212 0.05310 0.05377 0.05517 0.05618 0.05620 0.05656 0.05658 0.05773 0.06649 0.07013 0.07415 0.07623 0.07686 0.08417 0.08598 0.09393 0.09634 0.11115 0.11425 0.12391 0.13195 0.13237 0.13659 0.13738 0.15617 0.15694 0.15914 0.15978 0.16000 0.16000 0.16001 0.16002 0.16004 0.16007 0.16014 0.16029 0.16046 0.16084 0.16444 0.17958 0.21565 0.21795 0.21979 0.22010 0.22014 0.22245 0.22609 0.22635 0.23570 0.23858 0.24345 0.24895 0.24932 0.24982 0.25003 0.25030 0.25080 0.25203 0.25369 0.25555 0.26925 0.27417 0.27864 0.28652 0.29612 0.30161 0.30466 0.30654 0.31936 0.32120 0.32133 0.32157 0.32228 0.32237 0.32294 0.32311 0.32326 0.32385 0.32474 0.32488 0.32722 0.33632 0.33642 0.33730 0.33830 0.33919 0.33930 0.34031 0.34038 0.34065 0.34162 0.34172 0.34668 0.34807 0.34827 0.34949 0.35855 0.37079 0.37861 0.38310 0.38694 0.39281 0.40533 0.42023 0.42259 0.44608 0.45821 0.45888 0.46502 0.46801 0.47528 0.86449 0.97097 1.00437 1.01099 1.03261 RFO step: Lambda=-3.23012506D-08. 1 2 0.00065323 0.00000073 0.00000018 0.00000002 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 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 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2.10087 2.10144 2.08073 1.88604 1.90330 1.88713 1.92599 1.88957 1.96968 1.88667 1.90324 1.88704 1.92598 1.88919 1.96963 2.10194 2.08459 2.09665 2.10204 2.08459 2.09655 2.08335 2.09992 2.09990 2.14518 1.91354 2.22446 2.14523 1.91363 2.22431 1.96791 1.88816 1.86911 1.95224 1.93526 1.84503 1.96785 1.88811 1.86918 1.95223 1.93534 1.84501 1.93988 1.92430 1.93555 1.89136 1.87564 1.89553 1.93554 1.92429 1.93988 1.89555 1.87561 1.89141 2.30318 0.20924 -1.93841 0.12593 -3.02095 -2.30017 -0.20590 1.94158 -0.12616 3.02100 -2.96384 0.25982 0.08103 -2.97850 -3.09391 0.07955 0.14411 -2.96562 -1.38814 0.69148 2.85502 1.66414 -2.53942 -0.37588 2.96081 -0.26375 -0.08373 2.97489 3.09601 -0.07745 -0.14234 2.96739 1.38558 -0.69434 -2.85756 -1.66639 2.53687 0.37365 1.08131 -3.06683 -1.05340 -1.08514 1.04991 3.06334 3.13993 -1.00820 1.00522 0.51426 -2.71212 2.66519 -0.56120 -1.55588 1.50092 -0.51340 2.71393 -2.66431 0.56302 1.55651 -1.49935 -1.52948 1.52946 0.55792 -2.66633 2.66653 -0.55772 1.06695 -3.14073 -1.06542 -1.03905 1.03645 3.11177 -3.11046 -1.03496 1.04036 3.07839 -0.04409 0.01830 -3.10418 -3.07832 0.04445 -0.01822 3.10454 -0.00543 3.14069 3.11727 -0.01979 0.00528 -3.14070 -3.11771 0.01950 -0.00771 3.13980 3.12932 -0.00636 0.00779 -3.13972 -3.12939 0.00628 -2.96228 -0.79390 1.18756 0.17372 2.34211 -1.95962 2.96423 0.79595 -1.18549 -0.17148 -2.33977 1.96198 1.08400 -3.10149 -1.00138 -1.04872 1.04897 -3.13411 -3.10350 -1.00580 1.09430 1.00198 3.10209 -1.08335 3.13458 -1.04850 1.04924 -1.09381 1.00630 3.10404 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000009 0.003382 0.000654 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.608415e-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 1 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 10 10 11 11 11 14 14 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 26 26 27 27 27 28 28 28 29 29 29 12 13 19 24 20 25 15 24 25 12 15 19 13 15 20 11 12 13 14 16 30 31 17 18 32 33 34 21 35 22 36 37 38 39 40 23 41 23 42 43 26 27 28 44 45 29 46 47 48 49 50 51 52 53 1.2556 1.2556 1.481 1.4163 1.4808 1.4165 1.2541 1.2468 1.2467 1.4198 1.4203 1.466 1.4197 1.4202 1.4661 1.5615 1.5363 1.5362 1.5697 1.5425 1.1041 1.1041 1.4187 1.4188 1.1042 1.1046 1.1041 1.4123 1.095 1.4123 1.095 1.1016 1.0984 1.1016 1.0984 1.4127 1.0955 1.4127 1.0955 1.0954 1.5176 1.5175 1.5389 1.1056 1.1081 1.5389 1.1056 1.1081 1.1037 1.104 1.103 1.1029 1.104 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 19 20 12 12 15 13 13 15 11 11 11 12 12 13 10 10 10 16 16 30 1 1 8 2 2 9 10 10 17 5 5 8 11 11 11 32 32 33 14 14 21 14 14 22 3 3 3 8 8 37 4 4 4 9 9 39 17 17 23 18 18 23 21 21 22 3 3 6 4 4 7 24 24 24 28 28 44 25 25 25 29 29 46 26 26 26 48 48 49 27 27 27 51 51 52 3 4 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 24 25 15 19 19 15 20 20 12 13 14 13 14 14 16 30 31 30 31 31 8 10 10 9 10 10 17 18 18 8 9 9 32 33 34 33 34 34 21 35 35 22 36 36 8 37 38 37 38 38 9 39 40 39 40 40 23 41 41 23 42 42 22 43 43 6 26 26 7 27 27 28 44 45 44 45 45 29 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 116.4818 116.4749 124.8449 117.6383 117.2983 124.8361 117.6406 117.3036 110.3358 110.3374 108.7863 111.8697 107.7093 107.6823 114.615 107.0185 107.0157 110.0594 110.0446 107.8182 119.9694 123.0195 116.8331 119.9706 123.0265 116.8208 120.4149 120.4114 119.0063 122.0924 122.0969 115.7847 111.4465 109.6984 111.4186 107.487 109.1405 107.4926 120.376 120.3924 119.2227 120.3705 120.404 119.2168 108.0689 109.048 108.1203 110.3525 108.2639 112.8542 108.1096 109.0469 108.1164 110.347 108.238 112.852 120.4322 119.4387 120.1286 120.438 119.4379 120.1237 119.3671 120.3159 120.3161 122.912 109.6398 127.4474 122.913 109.644 127.4421 112.7562 108.1824 107.0856 111.8611 110.8829 105.709 112.7531 108.1798 107.0887 111.8608 110.8874 105.7077 111.1485 110.2533 110.8989 108.3668 107.4646 108.607 110.8979 110.2526 111.1482 108.6081 107.4628 108.3696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 19 19 25 25 25 20 20 15 15 19 19 12 12 19 19 12 12 12 15 15 15 15 15 20 20 13 13 20 20 13 13 13 15 15 15 12 12 12 13 13 13 14 14 14 11 11 13 13 14 14 11 11 12 12 14 14 11 11 12 12 13 13 10 10 10 30 30 30 31 31 31 10 10 18 18 10 10 17 17 14 14 35 35 14 14 36 36 17 17 41 41 18 18 42 42 3 3 3 6 6 6 4 4 4 7 7 7 24 24 24 44 44 44 45 45 45 25 25 25 46 46 46 47 47 3 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 19 19 19 24 24 20 20 20 25 25 12 12 12 12 15 15 15 15 19 19 19 19 19 19 13 13 13 13 15 15 15 15 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 8 37 38 6 26 9 39 40 7 27 1 10 1 10 5 9 5 9 3 37 38 3 37 38 2 10 2 10 5 8 5 8 4 39 40 4 39 40 16 30 31 16 30 31 16 30 31 1 8 1 8 1 8 2 9 2 9 2 9 17 18 17 18 17 18 32 33 34 32 33 34 32 33 34 21 35 21 35 22 36 22 36 23 41 23 41 23 42 23 42 22 43 22 43 21 43 21 43 28 44 45 28 44 45 29 46 47 29 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 131.9523 11.9742 -111.0718 7.2342 -173.0621 -131.7146 -11.7197 111.3204 -7.2601 173.0641 -169.8102 14.8931 4.6586 -170.6381 -177.2624 4.5582 8.2517 -169.9277 -79.5493 39.6055 163.5677 95.3435 -145.5017 -21.5395 169.6375 -15.119 -4.8164 170.4271 177.383 -4.4377 -8.1462 170.0331 79.3949 -39.7802 -163.7187 -95.4833 145.3416 21.4031 61.9409 -175.7295 -60.3677 -62.1868 60.1428 175.5046 179.8929 -57.7774 57.5843 29.4519 -155.4078 152.6923 -32.1673 -89.1602 85.9802 -29.4032 155.5118 -152.6427 32.2723 89.1937 -85.8913 -87.6428 87.6082 31.9582 -152.7908 152.7697 -31.9793 61.1337 -179.9485 -61.0414 -59.5314 59.3864 178.2935 -178.216 -59.2983 59.6089 176.3698 -2.5365 1.0527 -177.8537 -176.3644 2.5558 -1.0471 177.8732 -0.314 179.9473 178.605 -1.1336 0.3028 -179.9487 -178.6302 1.1183 -0.4417 179.9015 179.2951 -0.3616 0.4473 -179.8959 -179.2994 0.3574 -169.7432 -45.495 68.0264 9.9434 134.1917 -112.2869 169.8368 45.593 -67.9271 -9.8204 -134.0642 112.4157 62.1115 -177.6992 -57.3713 -60.0897 60.0997 -179.5725 -177.82 -57.6307 62.6972 57.4108 177.739 -62.0688 179.606 -60.0658 60.1264 -62.6625 57.6657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 380.22319999999974 AuxInfo=1/0/N:28,29,16,26,27,11,23,21,22,17,18,19,20,14,24,25,12,13,15,10,8,9,6,7,1,2,5,3,4/E:(1,2)(4,5)(8,9)(10,11)(12,13)(15,16)(17,18)(21,22)(23,24)(25,26)(28,29)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1,27.1/rA:53O1O1OOO1O1O1NNCCC3C3C3C3CC3C3CCC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s1s8s10;s2s9s10;s10;s5s8s9;s11;s14;s14;s3s8;s4s9;s17;s18;s21s22;s3s6;s4s7;s24;s25;s26;s27;s11;s11;s16;s16;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1558615 0.1459902 0.0900278 -18.77048 -18.77002 -14.07521 -14.07506 -10.06933 -10.04192 -10.04173 -10.03411 -10.03366 -10.00419 -10.00364 -9.96137 -9.93680 -9.91943 -9.91909 -9.91496 -9.91392 -9.91358 -9.91290 -9.91199 -9.91097 -9.89300 -9.89277 -9.88744 -1.04469 -1.03986 -1.03239 -1.02086 -1.01971 -0.96128 -0.96028 -0.89818 -0.86752 -0.80876 -0.76816 -0.73364 -0.73037 -0.69576 -0.69182 -0.69094 -0.66943 -0.65939 -0.62100 -0.60716 -0.59797 -0.58020 -0.57002 -0.55694 -0.55414 -0.53269 -0.52304 -0.51227 -0.49538 -0.49024 -0.46474 -0.46433 -0.45932 -0.44654 -0.43978 -0.43514 -0.42725 -0.42129 -0.41815 -0.41442 -0.41246 -0.40834 -0.40565 -0.40408 -0.40189 -0.39387 -0.39278 -0.38882 -0.38134 -0.37904 -0.37768 -0.36622 -0.36278 -0.34696 -0.33995 -0.33871 -0.33535 -0.33501 -0.33336 -0.32244 -0.31660 -0.31614 -0.31388 -0.31101 -0.30730 -0.30648 -0.30541 -0.28636 -0.28111 -0.27053 -0.26482 -0.26196 -0.26078 -0.24157 -0.24058 -0.23896 -0.23545 -0.23113 -0.09393 -0.06274 -0.05005 -0.04494 -0.04301 -0.04260 -0.02136 0.05785 0.06482 0.06663 0.07325 0.07582 0.08379 0.08871 0.09193 0.09532 0.09711 0.09797 0.10564 0.11114 0.11738 0.12141 0.12599 0.13176 0.13326 0.14085 0.14346 0.15094 0.15332 0.15554 0.15775 0.15853 0.16052 0.16310 0.16847 0.17011 0.17207 0.17313 0.17441 0.17693 0.17997 0.18212 0.18773 0.19183 0.19216 0.19893 0.20423 0.20520 0.20981 0.21867 0.22194 0.22684 0.23146 0.23759 0.23945 0.24506 0.25161 0.25818 0.26004 0.26402 0.26491 0.26976 0.27084 0.27196 0.27936 0.28539 0.28952 0.29055 0.29890 0.30239 0.31023 0.31718 0.31838 0.32268 0.33215 0.34501 0.34678 0.35184 0.35486 0.35652 0.36675 0.37574 0.37900 0.38588 0.38647 0.38938 0.39378 0.39627 0.39653 0.40536 0.41174 0.41592 0.42578 0.43450 0.43771 0.44162 0.44689 0.44854 0.45534 0.46617 0.48227 0.49196 0.49382 0.50161 0.50655 0.52293 0.52449 0.53484 0.54683 0.55401 0.56039 0.56483 0.57580 0.58187 0.58695 0.59945 0.60964 0.61399 0.62347 0.62734 0.63471 0.64414 0.65637 0.65840 0.67076 0.67398 0.68242 0.68484 0.70708 0.72600 0.73197 0.74384 0.74999 0.76021 0.77415 0.77749 0.78948 0.80704 0.81628 0.82829 0.83826 0.85667 0.87104 0.87468 0.88744 0.88978 0.89465 0.90275 0.90522 0.91394 0.92230 0.92671 0.93318 0.94291 0.95073 0.95581 0.96253 0.98126 0.99340 1.00298 1.01559 1.03931 1.04403 1.04905 1.06594 1.06976 1.07534 1.08501 1.08650 1.09055 1.10492 1.11307 1.11487 1.12451 1.12831 1.14108 1.14646 1.15306 1.16616 1.17318 1.19430 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 -0.8586 -0.1024 -0.4538 0.9765 -142.7379 -191.8223 -168.8135 -1.5661 11.8022 1.9418 25.0533 -24.0311 -1.0222 -1.5661 11.8022 1.9418 14.5840 -7.6856 -47.1287 -13.9251 -10.5070 -2.3722 -0.6423 0.6558 24.1987 9.6499 -7139.1791 -7823.0713 -1640.7551 -1.9096 52.0408 33.2570 25.7895 -235.4249 3.9293 -2144.0891 -1586.3963 -1348.1789 34.1481 -10.0428 31.0519 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.22319999999974 AuxInfo=1/0/N:28,29,16,26,27,11,23,21,22,17,18,19,20,14,24,25,12,13,15,10,8,9,6,7,1,2,5,3,4/E:(1,2)(4,5)(8,9)(10,11)(12,13)(15,16)(17,18)(21,22)(23,24)(25,26)(28,29)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1,27.1/rA:53O1O1OOO1O1O1NNCCC3C3C3C3CC3C3CCC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s1s8s10;s2s9s10;s10;s5s8s9;s11;s14;s14;s3s8;s4s9;s17;s18;s21s22;s3s6;s4s7;s24;s25;s26;s27;s11;s11;s16;s16;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1661359 0.1240872 0.0853831 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= 324 324 324 324 324 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 24753 NPrTT= 126934 LenC2= 20242 LenP2D= 60471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 7.97D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 319 319 319 319 319 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1410.12065200505 -1409.52599313986 0.594658865190 -1410.63370964270 -1.107716502842 -1410.83179073525 -0.198081092552 -1410.86157205356 -0.029781318304 -1410.87067936704 -0.009107313478 -1410.87175567183 -0.001076304797 -1410.87185231953 -0.000096647702 -1410.87186056140 -0.000008241865 -1410.87186767361 -0.000007112210 -1410.87187253245 -0.000004858836 -1410.87186980629 0.000002726155 -1410.87187456662 -0.000004760330 -1410.87187464364 -0.000000077021 -1410.87187465014 -0.000000006501 -1410.87187465058 -0.000000000433 -1410.87187465057 0.000000000011 -1410.87187465 17 1.405657486295e+03 -9.147402786387e+03 3.405580718234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 402653184 MDV= 402418963 LenX= 402418963 LenY= 402304278 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.37786136e-01 -4.03051860e-02 -1.78528990e-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 8 8 8 8 8 8 8 7 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 0.009449022 -0.060773802 -0.036492589 0.012122983 0.060246562 -0.036936570 -0.010837344 0.016461298 0.001793675 -0.010840832 -0.016477500 0.001794740 -0.033940866 0.000624082 0.055456147 0.032527287 -0.061577895 -0.006639875 0.033006247 0.061298981 -0.006793749 0.001761310 0.004502720 0.006346448 0.001271994 -0.004605345 0.005770393 -0.008370469 0.001054688 -0.008974948 0.011185258 -0.000311814 -0.007011833 -0.017713717 0.051656362 0.040620185 -0.018144949 -0.051290699 0.042103277 -0.002766696 0.000023322 0.003334177 0.036881461 -0.000929540 -0.050396343 -0.005709218 0.000257099 -0.007313918 -0.002456297 -0.009784260 -0.004663939 -0.002158501 0.009430583 0.002175843 0.010957708 0.005701466 0.006488734 0.010771667 -0.005671154 0.006857268 0.005401922 -0.007994932 -0.000851261 0.004422717 0.008234087 0.003636521 0.010301939 -0.000645179 0.004478608 -0.028752890 0.049066308 0.002792182 -0.029086941 -0.048808610 0.002840753 -0.008047657 0.006949112 -0.006856132 -0.008030742 -0.006940589 -0.006889251 -0.006082669 -0.010098271 -0.004407476 -0.005959707 0.010113329 -0.004580324 -0.002759484 -0.002790510 0.003213484 -0.002532213 0.002585459 0.003307698 -0.002034664 0.004371261 0.001462377 0.001130079 -0.000034411 -0.003951993 -0.002264082 -0.004561542 0.001613048 -0.000859348 0.000015787 0.000312105 -0.001664469 0.001078321 -0.000130757 -0.002919232 0.007988756 0.001739352 0.009964039 0.001881967 -0.007284229 -0.003046809 -0.007804737 0.001793423 0.010052643 -0.002088323 -0.007143504 0.001775992 -0.003240303 -0.000277266 0.001593039 0.003063810 0.001440341 0.004084519 -0.000133705 0.001799450 0.006312458 -0.005253388 -0.000844955 0.000506154 -0.002596367 0.002245706 0.006366823 0.005191794 -0.000818058 0.000507203 0.002606366 0.002239118 -0.000763707 0.000083906 0.004545804 -0.003995209 0.001284302 -0.002634353 0.002074685 -0.001323470 -0.001097001 0.002089967 0.001288411 -0.001084855 -0.003959178 -0.001286461 -0.002662718 -0.000821226 -0.000037332 0.004537035 0.061577895 0.017342226 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1410.90200136358 -1410.90203254550 -0.000031181926 -1410.90203229265 0.000000252854 -1410.90203265412 -0.000000361467 -1410.90203270812 -0.000000054009 -1410.90203271273 -0.000000004604 -1410.90203271347 -0.000000000742 -1410.90203271357 -0.000000000098 -1410.90203271365 -0.000000000076 -1410.90203271 9 1.404347065414e+03 -9.059998697937e+03 3.362588010783e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 402653184 MDV= 402418963 LenX= 402418963 LenY= 402304278 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814432 -18.814403 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22.562474 22.562526 22.583702 22.635956 22.639896 22.641297 22.674012 22.674483 22.717284 22.767153 31.465730 31.508237 41.500174 41.500731 41.510948 41.525346 41.525838 41.561845 41.582028 29.115513 29.115513 29.116876 29.115945 29.115954 29.116924 29.116921 22.043306 22.043547 15.958191 15.955045 15.955111 15.957732 15.957732 15.958565 15.958674 15.954735 15.955088 15.956062 15.953196 15.954167 15.955413 15.956118 15.956476 15.956474 15.957281 15.957670 15.957669 15.956913 2.248689 2.432443 2.506480 2.564399 2.588752 2.749735 2.779593 2.405751 2.283488 1.501945 1.530495 1.541820 1.506725 1.585233 1.505341 1.606283 1.778435 1.824068 1.721338 1.740435 1.537263 1.601095 1.403680 1.427296 1.512566 1.669901 1.665957 1.624535 1.417624 1.113212 1.516156 1.409975 1.459169 1.478329 1.449024 1.513389 1.465392 1.970695 1.552184 1.396536 1.735888 1.352158 1.861894 2.100463 1.386659 1.778174 1.602098 1.713112 1.541941 1.565262 1.468330 1.576015 1.400222 1.447653 1.414875 1.407113 1.192078 1.366844 1.387969 1.557844 1.330107 1.777906 1.983605 1.373801 1.208225 1.259330 1.181609 2.286865 2.274832 2.198895 2.348600 2.408000 2.229965 1.229985 1.478280 2.288536 2.372058 2.472108 2.218539 2.207098 1.574133 1.511053 2.181967 2.203237 2.328863 2.259810 2.018986 1.672407 2.328527 1.718350 2.121161 1.320006 1.332031 1.321026 1.191558 1.263342 1.639418 1.457218 1.235979 1.368196 1.231309 1.813505 1.681171 2.064226 1.550273 1.415030 1.713480 1.174609 1.292810 1.265805 1.349595 1.278951 1.479165 1.435977 1.297377 1.397992 1.495810 1.469770 1.833583 1.412987 1.372465 1.408976 1.158312 1.155964 1.702321 1.384349 1.273665 1.702579 1.661961 1.412139 1.890682 1.477902 1.547416 1.860315 1.606512 1.677821 1.370983 1.290722 1.858320 1.427452 1.688641 1.485980 1.582232 1.595204 1.918431 1.858349 1.478767 1.618534 1.538031 1.657092 1.397751 1.778689 1.621909 1.582495 1.893770 1.747682 1.604977 1.860224 1.685232 1.502895 1.746823 2.193235 2.001260 2.337409 1.991932 2.284374 1.986631 2.256732 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5.352304 57.403966 57.396595 57.405753 57.405279 57.400707 57.399478 57.394113 57.401180 57.406165 57.408908 57.403680 57.403762 57.401994 57.389013 57.377994 57.382838 57.390930 57.397870 57.401153 57.382196 80.074459 80.073850 105.849563 105.849724 105.844038 105.842342 105.842165 105.839535 105.838649 1.404347065414D+03 PT21282.100S 2017-11-25T21:43:17.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85917 0.96978 0.85863 1.12960 1.12175 1.16315 0.37594 0.21917 0.35024 1.13243 0.85916 0.97112 0.85487 1.12863 1.12496 1.15978 0.37417 0.21682 0.34301 1.13237 0.85928 0.95063 0.88072 1.10227 1.17377 1.16397 0.29271 0.34672 0.34351 1.13237 0.85928 0.95059 0.88124 1.10549 1.17449 1.15989 0.29646 0.34821 0.33800 1.13244 0.85922 0.97273 0.84238 1.05285 1.31192 1.04975 0.32741 0.41547 0.23066 1.13245 0.85921 0.97579 0.82904 1.15157 1.12760 1.13386 0.31818 0.27836 0.39023 1.13245 0.85921 0.97580 0.82911 1.14812 1.12687 1.13803 0.31603 0.27914 0.39126 1.15926 0.83089 0.82513 0.73416 1.08681 0.95136 1.03333 0.31632 0.10066 0.18165 1.15927 0.83088 0.82514 0.73690 1.08427 0.95101 1.03502 0.30978 0.10251 0.18702 1.17424 0.81363 0.71713 0.66938 0.87750 0.84986 0.90925 0.02287 -0.05174 0.04746 1.17429 0.81416 0.72400 0.65129 0.89976 0.95165 0.80824 0.11426 0.19091 0.06679 1.17450 0.81382 0.78827 0.30705 0.78419 0.91272 0.80114 0.12196 0.05713 0.06851 1.17449 0.81374 0.78857 0.31209 0.78529 0.91490 0.79867 0.12956 0.06625 0.09640 1.17436 0.81377 0.75210 0.38893 0.85168 0.93074 0.81727 -0.10844 -0.18069 0.12552 1.17442 0.81431 0.79694 0.12989 0.79938 0.85824 0.85729 0.10489 0.11871 0.06691 1.17418 0.81432 0.72280 0.69983 0.88013 0.93423 0.91833 0.15176 0.22270 0.21256 1.17433 0.81397 0.75105 0.54771 0.90835 0.92777 0.80190 0.05565 0.18786 0.22732 1.17434 0.81395 0.75082 0.56271 0.91131 0.93018 0.79487 0.06467 0.19249 0.19081 1.17440 0.81419 0.74877 0.66813 0.76752 0.87197 0.92984 0.08531 0.10216 0.14518 1.17440 0.81419 0.74861 0.66685 0.77183 0.86821 0.92963 0.08823 0.09903 0.14324 1.17438 0.81407 0.75466 0.52897 0.90469 0.92926 0.78854 0.06277 0.10978 0.18025 1.17438 0.81407 0.75494 0.52419 0.90069 0.92863 0.79265 0.04702 0.08458 0.22276 1.17439 0.81411 0.75592 0.53082 0.91873 0.90835 0.79322 0.15963 -0.01562 0.20383 1.17462 0.81392 0.81384 0.20810 0.88933 0.80545 0.76759 0.04948 0.06814 0.10842 1.17462 0.81392 0.81389 0.20816 0.88817 0.80472 0.76949 0.05055 0.06856 0.10656 1.17421 0.81425 0.72648 0.63844 0.85904 0.91671 0.92116 0.10207 0.13582 0.19246 1.17421 0.81425 0.72647 0.63852 0.85985 0.91638 0.92073 0.10344 0.13504 0.19176 1.17420 0.81442 0.72533 0.67753 0.90744 0.88491 0.93287 0.19170 0.14334 0.23142 1.17420 0.81442 0.72532 0.67760 0.90809 0.88422 0.93295 0.19247 0.14234 0.23147 0.50722 0.24960 0.50932 0.25048 0.51416 0.24942 0.51208 0.25900 0.51406 0.25248 0.51318 0.20325 0.51783 0.22607 0.49550 0.22756 0.50239 0.23549 0.49570 0.22887 0.50228 0.23499 0.51823 0.24660 0.51816 0.24760 0.51850 0.24434 0.50467 0.24430 0.50408 0.25947 0.50466 0.24432 0.50403 0.25930 0.51247 0.26230 0.51359 0.26071 0.50944 0.24699 0.50942 0.24689 0.51357 0.26060 0.51246 0.26235 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 O O O O O O O N N C C C C C C 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AuxInfo=1/0/N:28,29,16,26,27,11,23,21,22,17,18,19,20,14,24,25,12,13,15,10,8,9,6,7,1,2,5,3,4/E:(1,2)(4,5)(8,9)(10,11)(12,13)(15,16)(17,18)(21,22)(23,24)(25,26)(28,29)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1,27.1/rA:53O1O1OOO1O1O1NNCCC3C3C3C3CC3C3CCC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s1s8s10;s2s9s10;s10;s5s8s9;s11;s14;s14;s3s8;s4s9;s17;s18;s21s22;s3s6;s4s7;s24;s25;s26;s27;s11;s11;s16;s16;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000213997 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C20H24N2O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 380.22319999999974 0 1 AuxInfo=1/0/N:28,29,16,26,27,11,23,21,22,17,18,19,20,14,24,25,12,13,15,10,8,9,6,7,1,2,5,3,4/E:(1,2)(4,5)(8,9)(10,11)(12,13)(15,16)(17,18)(21,22)(23,24)(25,26)(28,29)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1,27.1/rA:53O1O1OOO1O1O1NNCCC3C3C3C3CC3C3CCC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s1s8s10;s2s9s10;s10;s5s8s9;s11;s14;s14;s3s8;s4s9;s17;s18;s21s22;s3s6;s4s7;s24;s25;s26;s27;s11;s11;s16;s16;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19530.inp" -scrdir="/scratch/" chk=000213997-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 000213997 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 16 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000227 0.000046 0.049914 0.018916 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.362838e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2882.1615866038 338 792 338 107 107 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 53 53 53 1.00e+00 60 F C20H24N2O7 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 0 380.22319999999974 AuxInfo=1/0/N:28,29,16,26,27,11,23,21,22,17,18,19,20,14,24,25,12,13,15,10,8,9,6,7,1,2,5,3,4/E:(1,2)(4,5)(8,9)(10,11)(12,13)(15,16)(17,18)(21,22)(23,24)(25,26)(28,29)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1,27.1/rA:53O1O1OOO1O1O1NNCCC3C3C3C3CC3C3CCC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s1s8s10;s2s9s10;s10;s5s8s9;s11;s14;s14;s3s8;s4s9;s17;s18;s21s22;s3s6;s4s7;s24;s25;s26;s27;s11;s11;s16;s16;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1661359 0.1240872 0.0853831 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= 24753 NPrTT= 126934 LenC2= 20242 LenP2D= 60471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 7.97D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 319 319 319 319 319 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1410.12951629543 -1409.25565002329 0.873866272138 -1410.37853741064 -1.122887387350 -1410.88392432987 -0.505386919232 -1410.88912257282 -0.005198242953 -1410.90026296497 -0.011140392148 -1410.90161087075 -0.001347905772 -1410.90180749816 -0.000196627414 -1410.90182876131 -0.000021263151 -1410.90183277882 -0.000004017514 -1410.90198829448 -0.000155515655 -1410.90199427375 -0.000005979272 -1410.90199092704 0.000003346712 -1410.90199516003 -0.000004232995 -1410.90199531279 -0.000000152760 -1410.90199531488 -0.000000002085 -1410.90199531539 -0.000000000513 -1410.90199531544 -0.000000000049 -1410.90199531549 -0.000000000051 -1410.90199532 19 1.404347103332e+03 -9.059998615816e+03 3.362587930565e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 366004 IEndB= 366004 NGot= 939524096 MDV= 939289315 LenX= 939289315 LenY= 939174630 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523224 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.47D-14 1.00D-09 XBig12= 4.53D+02 7.70D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.47D-14 1.00D-09 XBig12= 3.02D+02 3.04D+00. 159 vectors produced by pass 2 Test12= 2.47D-14 1.00D-09 XBig12= 7.13D-01 6.47D-02. 159 vectors produced by pass 3 Test12= 2.47D-14 1.00D-09 XBig12= 5.15D-04 1.54D-03. 110 vectors produced by pass 4 Test12= 2.47D-14 1.00D-09 XBig12= 8.83D-08 2.42D-05. 16 vectors produced by pass 5 Test12= 2.47D-14 1.00D-09 XBig12= 7.98D-12 1.87D-07. 3 vectors produced by pass 6 Test12= 2.47D-14 1.00D-09 XBig12= 1.84D-15 3.74D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 765 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.544 0.045 266.896 -0.018 -16.665 198.560 529.229 -0.310 422.896 0.105 -12.801 375.548 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11374.800S 2017-11-25T22:31:34.000+01:00 -18.81443 -18.81440 -18.78719 -18.78575 -18.78574 -18.77037 -18.77037 -14.08996 -14.08994 -10.07948 -10.04871 -10.04869 -10.03659 -10.03657 -10.00574 -10.00573 -9.97070 -9.94747 -9.92259 -9.92258 -9.92230 -9.92225 -9.92176 -9.92076 -9.92074 -9.91220 -9.89227 -9.89225 -9.88849 -1.03214 -1.01900 -1.01227 -0.99854 -0.99755 -0.94522 -0.94421 -0.90821 -0.88263 -0.80566 -0.76751 -0.72778 -0.72288 -0.69675 -0.69267 -0.69236 -0.67168 -0.66862 -0.62572 -0.61604 -0.59956 -0.58513 -0.57045 -0.55731 -0.55489 -0.52887 -0.52484 -0.51574 -0.49821 -0.49020 -0.46460 -0.45676 -0.45218 -0.44856 -0.44112 -0.43566 -0.43004 -0.42191 -0.41997 -0.41540 -0.41427 -0.40724 -0.40456 -0.40185 -0.40074 -0.39698 -0.39214 -0.38647 -0.38046 -0.36864 -0.36277 -0.35806 -0.35668 -0.34577 -0.34103 -0.34022 -0.33478 -0.33306 -0.33297 -0.31963 -0.31843 -0.31621 -0.31615 -0.31270 -0.30947 -0.30881 -0.30728 -0.28645 -0.28057 -0.27366 -0.26770 -0.26233 -0.26013 -0.24330 -0.23860 -0.23767 -0.23763 -0.23494 -0.11098 -0.07542 -0.05886 -0.05355 -0.05277 -0.05180 -0.03490 0.05479 0.05534 0.05896 0.06673 0.07639 0.07682 0.08182 0.08429 0.08924 0.09877 0.10184 0.10216 0.10878 0.11658 0.11769 0.11919 0.12548 0.12771 0.13443 0.14329 0.15013 0.15132 0.15815 0.15972 0.16002 0.16305 0.16413 0.16470 0.16800 0.16888 0.17118 0.17519 0.17594 0.17907 0.18413 0.18625 0.18758 0.19010 0.19037 0.19441 0.19544 0.20188 0.21612 0.21842 0.21940 0.22068 0.23218 0.24319 0.24604 0.25201 0.25311 0.25926 0.25962 0.26129 0.26285 0.26827 0.27019 0.27407 0.27617 0.27802 0.28199 0.29334 0.29838 0.30716 0.30878 0.31030 0.32273 0.33345 0.33362 0.34032 0.34156 0.35166 0.35402 0.36082 0.36467 0.36919 0.37306 0.37554 0.38053 0.38285 0.38568 0.39354 0.39404 0.39631 0.41226 0.41805 0.42036 0.42903 0.43059 0.43888 0.44129 0.44365 0.44650 0.45860 0.47736 0.47864 0.48071 0.49107 0.50354 0.50525 0.51889 0.53141 0.53389 0.54210 0.56187 0.56293 0.57375 0.57460 0.58784 0.60333 0.60457 0.60787 0.62064 0.62259 0.62984 0.64088 0.64666 0.65931 0.66856 0.67945 0.69235 0.70057 0.70069 0.71921 0.73128 0.73753 0.75606 0.75993 0.77551 0.79891 0.81020 0.81773 0.82034 0.84271 0.84330 0.85610 0.87881 0.88070 0.88457 0.88766 0.89736 0.89809 0.90455 0.91216 0.92599 0.93579 0.93767 0.95160 0.95389 0.97211 0.97530 0.99208 1.00033 1.00975 1.03442 1.04324 1.04358 1.05754 1.06150 1.06722 1.07893 1.08302 1.09238 1.09362 1.09420 1.10739 1.11378 1.12917 1.13233 1.13765 1.14542 1.15822 1.16743 1.19758 1.21093 1.23902 1.24064 1.24381 1.28992 1.30205 1.34485 1.35871 1.36006 1.40995 1.41341 1.47227 1.50181 1.53291 1.64860 1.66367 1.67192 1.71442 1.73190 1.79039 1.81791 22.29341 22.35225 22.37090 22.37467 22.47245 22.48577 22.50445 22.50967 22.54724 22.55613 22.56248 22.56253 22.58370 22.63596 22.63990 22.64130 22.67401 22.67448 22.71729 22.76715 31.46572 31.50823 41.50018 41.50073 41.51094 41.52535 41.52584 41.56184 41.58203 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 O O O O O O O N 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 -0.200860 -0.200666 -0.258657 -0.258591 -0.233134 -0.235167 -0.235131 -0.197551 -0.197301 -0.002632 -0.379034 0.141409 0.141175 0.408960 0.274173 -0.722252 -0.385215 -0.385182 -0.275368 -0.275518 -0.232812 -0.232852 -0.240469 0.319595 0.319946 -0.482464 -0.482580 -0.660143 -0.660132 0.235414 0.235312 0.235812 0.223390 0.236037 0.267497 0.267522 0.275808 0.264145 0.275712 0.264107 0.233577 0.233579 0.235390 0.245708 0.247188 0.245688 0.247237 0.225776 0.217010 0.236892 0.236861 0.216996 0.225795 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O O O N N C C C C C C C C C C C C C C C C C C C C -0.200860 -0.200666 -0.258657 -0.258591 -0.233134 -0.235167 -0.235131 -0.197551 -0.197301 -0.002632 0.091692 0.141409 0.141175 0.408960 0.274173 -0.027013 -0.117717 -0.117660 0.264585 0.264300 0.000765 0.000727 -0.005078 0.319595 0.319946 0.010432 0.010344 0.019535 0.019520 0.00000 3.19750227e-03 -2.43797916e-02 3.38028473e-01 2.81544250e+02 4.47334377e-02 2.66895935e+02 -1.76572441e-02 -1.66650692e+01 1.98560136e+02 -7.3988 -1.7280 0.0002 0.0006 0.0009 3.9086 14.8680 17.1967 19.6653 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5721 16.9078 19.6275 21.1652 30.1164 31.6710 34.4353 37.7567 45.2879 55.3382 74.6483 92.0062 103.6511 118.3429 143.8824 145.2296 161.2721 170.1820 181.9348 182.7579 197.9833 206.2481 213.2202 214.8252 254.7181 261.0255 286.2313 304.9717 306.6383 323.0962 342.4693 342.8961 367.5314 384.4060 402.4518 440.2322 446.3706 452.6818 485.9138 523.6050 524.4244 524.8122 539.7625 551.7860 598.8647 614.3943 631.0831 638.1507 672.3735 683.4547 701.8806 705.7632 724.3009 732.9841 766.1220 778.0710 791.4953 792.0008 804.0134 823.9506 859.4051 864.0308 904.6168 912.2637 920.1301 921.6469 939.4449 961.6573 986.9676 989.5122 1003.2940 1008.5489 1013.8852 1019.2567 1031.2394 1045.6357 1051.7628 1065.4773 1069.5039 1085.8248 1086.1855 1086.9261 1095.1803 1109.3776 1110.7640 1142.8497 1158.3399 1163.7355 1178.0302 1182.7621 1197.0613 1209.3558 1243.2643 1243.4036 1278.0180 1287.5023 1299.2486 1325.6227 1330.2953 1332.7501 1335.5089 1343.9763 1353.9047 1376.3938 1386.9505 1387.8497 1395.1827 1400.7247 1400.8169 1435.7787 1442.1364 1442.7482 1449.4128 1452.4778 1454.8353 1473.1494 1473.1762 1481.4546 1482.3699 1482.3825 1484.2031 1485.3747 1588.5015 1599.5838 1604.0152 1607.7924 1660.9144 1666.5919 1669.0757 2991.5165 2996.3821 2996.4611 3000.7338 3000.7710 3025.3184 3050.5813 3050.6667 3063.4827 3063.8131 3076.7907 3085.0457 3097.3490 3097.4111 3101.6442 3105.6939 3105.7222 3130.0499 3137.7061 3145.6735 3145.9060 3149.2394 3156.5924 3169.3746 4.6729 4.4843 3.8560 3.6960 2.4145 2.5723 3.0846 5.4669 8.2627 5.9580 4.3573 4.0989 6.3122 2.3455 5.0442 5.9290 3.4244 2.3890 5.3494 4.1622 1.3012 1.6440 4.5239 1.7635 4.4074 4.6471 3.5312 2.3112 3.8643 5.7866 2.6892 5.5263 3.3207 8.3807 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