Gaussian 09 GINC-KIMIK2029 CBGUSER 000085907 EM64L-G09RevD.01 14-Jun-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 288.1675999999998 0 1 AuxInfo=1/0/N:17,18,13,14,15,16,9,10,11,12,7,8,19,20,21,22,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:15.3,16.3,19.1,20.1/rA:48OOOOO1O1CCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s3;s4s19;s1s5s19;s2s6s20;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5124.inp" -scrdir="/scratch/" chk=000085907.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 000085907 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 7 21 8 22 19 47 20 48 21 22 9 10 23 11 12 24 13 25 26 14 27 28 15 29 30 16 31 32 17 33 34 17 35 36 18 37 38 18 39 40 41 42 43 44 20 21 45 22 46 1.4236 1.3652 1.4236 1.3653 1.4225 0.9727 1.4224 0.9726 1.2244 1.2242 1.5281 1.5279 1.0986 1.5279 1.5282 1.0985 1.5251 1.0978 1.0966 1.5252 1.0948 1.098 1.5252 1.0948 1.098 1.5251 1.0966 1.0978 1.527 1.0958 1.0969 1.5269 1.0959 1.097 1.5271 1.0959 1.097 1.5268 1.0969 1.0957 1.0959 1.0969 1.0957 1.097 1.5305 1.5201 1.0951 1.52 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 19 20 1 1 1 9 9 10 2 2 2 11 11 12 7 7 7 13 13 25 7 7 7 14 14 27 8 8 8 15 15 29 8 8 8 16 16 31 9 9 9 17 17 33 10 10 10 17 17 35 11 11 11 18 18 37 12 12 12 18 18 39 13 13 13 14 14 41 15 15 15 16 16 43 3 3 3 20 20 21 4 4 4 19 19 22 1 1 5 2 2 6 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 21 22 47 48 9 10 23 10 23 23 11 12 24 12 24 24 13 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 17 33 34 33 34 34 17 35 36 35 36 36 18 37 38 37 38 38 18 39 40 39 40 40 14 41 42 41 42 42 16 43 44 43 44 44 20 21 45 21 45 45 19 22 46 22 46 46 5 19 19 6 20 20 115.5458 115.5448 107.8818 107.5436 109.6131 109.6111 108.4103 111.6137 107.9117 109.6115 109.6144 109.609 108.4154 111.6115 109.6091 107.9122 111.5937 109.594 109.7624 109.917 110.1302 105.6725 111.5856 111.9176 109.5244 108.3318 109.6307 105.6644 111.5858 111.9174 109.5201 108.3339 109.6271 105.6706 111.5907 109.7566 109.5894 110.1345 109.9178 105.6814 111.5896 109.689 109.4212 109.6697 109.4105 106.9471 111.5945 109.6993 109.4425 109.5968 109.4338 106.9609 111.5893 109.7012 109.4424 109.595 109.4282 106.9723 111.5933 109.4232 109.6876 109.41 109.6661 106.9467 111.7454 109.6552 109.3579 109.6542 109.3643 106.9429 111.7441 109.6519 109.3575 109.6566 109.3599 106.9502 108.4513 107.7608 106.865 113.8133 111.4657 108.1974 108.4447 107.7596 107.2144 113.8177 110.9146 108.4413 125.7597 109.7052 124.5254 125.7507 109.6975 124.5421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 7 7 22 22 22 8 8 47 47 47 48 48 48 1 1 1 10 10 10 23 23 23 1 1 1 9 9 9 23 23 23 2 2 2 12 12 12 24 24 24 2 2 2 11 11 11 24 24 24 7 7 7 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 3 3 3 21 21 21 45 45 45 3 3 20 20 45 45 4 4 19 19 46 46 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 7 7 7 21 21 8 8 8 22 22 19 19 19 20 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 9 10 23 5 19 11 12 24 6 20 20 21 45 19 22 46 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 15 29 30 15 29 30 15 29 30 16 31 32 16 31 32 16 31 32 17 33 34 17 33 34 17 33 34 17 35 36 17 35 36 17 35 36 18 37 38 18 37 38 18 37 38 18 39 40 18 39 40 18 39 40 14 41 42 14 41 42 14 41 42 13 41 42 13 41 42 13 41 42 16 43 44 16 43 44 16 43 44 15 43 44 15 43 44 15 43 44 4 22 46 4 22 46 4 22 46 1 5 1 5 1 5 2 6 2 6 2 6 178.5846 -58.59 61.0222 -30.0009 151.0951 -58.5948 178.5831 61.0195 -29.9942 151.0968 -55.2174 68.4115 -175.4998 171.3996 -64.9709 51.5788 176.017 54.0262 -61.6052 54.3865 -67.6043 176.7643 -66.1092 171.9 56.2686 -176.0172 62.3967 -54.4412 -54.3856 -175.9716 67.1904 65.1099 -56.4762 -173.3141 -176.0192 62.3921 -54.4506 -54.392 -175.9807 67.1766 65.1011 -56.4876 -173.3303 176.0173 -61.6055 54.0307 54.387 176.7642 -67.5996 -66.1048 56.2724 171.9086 -54.2705 -176.0111 66.9605 67.5339 -54.2067 -171.2351 -176.437 61.8224 -55.2059 54.281 175.9397 -66.997 177.9212 -60.4201 56.6431 -67.2334 54.4253 171.4886 54.286 175.9403 -66.9816 177.9274 -60.4183 56.6598 -67.2206 54.4337 171.5119 -54.2736 66.9607 -176.0112 -176.4337 -55.1994 61.8288 67.5234 -171.2423 -54.2141 54.2603 176.0617 -66.9714 176.012 -62.1865 54.7804 -66.977 54.8244 171.7913 -54.2665 -176.0685 66.9615 -175.9845 62.2135 -54.7565 67.0166 -54.7854 -171.7555 -54.27 -176.0714 66.955 -175.9857 62.2129 -54.7607 67.0058 -54.7956 -171.7692 54.2645 176.0632 -66.9591 -66.9775 54.8212 171.7989 176.0144 -62.1869 54.7908 62.0934 -57.8205 179.5733 -57.8239 -177.7379 59.656 179.4697 59.5557 -63.0505 174.8366 -4.0839 -64.8568 116.2227 59.6245 -119.296 174.8304 -4.0947 -64.8694 116.2055 59.0845 -119.8406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 17020 NPrTT= 85618 LenC2= 14028 LenP2D= 43092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.59D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00346 0.00511 0.00593 0.00602 0.00613 0.00613 0.00689 0.00692 0.00747 0.00818 0.01332 0.01435 0.01964 0.01982 0.02019 0.02025 0.02165 0.02220 0.03791 0.03805 0.03946 0.04038 0.04068 0.04117 0.04128 0.04427 0.04459 0.04497 0.04775 0.04850 0.04877 0.04888 0.04928 0.04975 0.05415 0.05525 0.05573 0.05597 0.05615 0.05618 0.05817 0.06019 0.06031 0.06049 0.06075 0.06138 0.07501 0.07614 0.07689 0.07778 0.07880 0.07915 0.07928 0.07947 0.08110 0.08113 0.08145 0.08158 0.08169 0.08171 0.08337 0.08432 0.08809 0.09026 0.11996 0.12032 0.12049 0.12052 0.13871 0.14134 0.15810 0.15921 0.16028 0.16510 0.17190 0.17316 0.17459 0.17674 0.18863 0.19641 0.21405 0.21614 0.23989 0.24831 0.25004 0.25108 0.26067 0.27447 0.27941 0.28120 0.28163 0.28230 0.28531 0.28582 0.28970 0.29650 0.29684 0.29818 0.29936 0.30001 0.31029 0.31105 0.31733 0.33841 0.33846 0.33905 0.33910 0.33926 0.33948 0.33977 0.34017 0.34021 0.34023 0.34028 0.34038 0.34055 0.34058 0.34101 0.34140 0.34145 0.34155 0.34156 0.34157 0.34182 0.34269 0.34383 0.34479 0.38320 0.40842 0.41686 0.42244 0.48885 0.52178 0.53027 0.53614 0.90831 0.92634 RFO step: Lambda=-1.49525686D-07. 1 2 0.00134426 0.00000092 0.00000058 0.00000021 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 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 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0.00002 0.00004 0.00010 0.00009 0.00011 0.00015 0.00014 0.00017 0.00004 0.00002 0.00003 0.00001 -0.00001 0.00000 0.00004 0.00002 0.00003 0.00018 0.00021 0.00020 0.00017 0.00019 0.00019 0.00012 0.00014 0.00013 0.00010 0.00007 0.00012 0.00014 0.00011 0.00016 0.00012 0.00009 0.00014 -0.00006 -0.00003 -0.00007 -0.00008 -0.00005 -0.00008 -0.00005 -0.00002 -0.00005 -0.00017 -0.00018 -0.00017 -0.00016 -0.00017 -0.00017 -0.00013 -0.00014 -0.00013 0.00004 0.00004 0.00006 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00038 0.00052 0.00039 0.00059 0.00074 0.00061 0.00056 0.00070 0.00058 0.00000 -0.00024 -0.00002 -0.00026 -0.00011 -0.00035 0.00025 0.00050 0.00024 0.00049 0.00014 0.00040 2.85818 2.59801 2.85807 2.59781 2.73902 1.88396 2.73959 1.88434 2.37243 2.37275 2.89626 2.90611 2.09308 2.90589 2.89609 2.09307 2.92977 2.09319 2.08937 2.93098 2.08702 2.09321 2.93099 2.08717 2.09332 2.92984 2.08933 2.09316 2.92492 2.09059 2.09672 2.92406 2.09029 2.09672 2.92415 2.09026 2.09672 2.92517 2.09689 2.09055 2.09152 2.09651 2.09152 2.09650 2.95387 2.89776 2.08701 2.89717 2.08734 2.05553 2.05483 1.87268 1.87293 1.84744 1.90931 1.87015 1.96801 1.94431 1.92046 1.91013 1.84805 1.86942 1.96757 1.92029 1.94425 1.92214 1.89759 1.91888 1.91492 1.93476 1.87462 1.91774 1.91966 1.89690 1.93502 1.91587 1.87789 1.91682 1.92033 1.89734 1.93432 1.91638 1.87792 1.92178 1.91890 1.89784 1.93466 1.91519 1.87456 1.94261 1.91045 1.91146 1.92853 1.90679 1.86222 1.94369 1.90871 1.91028 1.92913 1.90841 1.86176 1.94451 1.90881 1.90988 1.92901 1.90811 1.86161 1.94241 1.91084 1.91078 1.90701 1.92864 1.86239 1.94008 1.92144 1.90618 1.92224 1.90641 1.86587 1.94026 1.92201 1.90653 1.92134 1.90638 1.86570 1.93851 1.91832 1.89524 1.91143 1.88818 1.91172 1.93719 1.91787 1.89660 1.91431 1.88772 1.90967 2.19505 1.94551 2.14262 2.19485 1.94606 2.14227 2.70508 -1.45307 0.62839 -0.05042 3.08844 -1.46843 2.68943 0.61285 -0.04237 3.10061 -1.79333 0.32469 2.41565 -1.81399 0.30648 2.39549 3.07566 0.97705 -1.07065 0.98879 -1.10982 3.12566 -1.18054 3.00404 0.95634 -3.03932 1.10905 -0.94264 -0.98860 -3.12342 1.10808 1.19377 -0.94105 -2.99273 -3.04217 1.10723 -0.94514 -0.99043 -3.12421 1.10660 1.19141 -0.94237 -2.99474 3.07947 -1.06719 0.98059 0.99145 3.12799 -1.10742 -1.17727 0.95926 3.00704 -0.96400 -3.10095 1.14628 1.12411 -1.01284 -3.04879 -3.09149 1.05474 -0.98121 0.96565 3.10288 -1.14658 3.09133 -1.05462 0.97910 -1.11948 1.01775 3.05147 0.96563 3.10333 -1.14647 3.09109 -1.05440 0.97898 -1.11979 1.01791 3.05128 -0.96475 1.14526 -3.10193 -3.09196 -0.98194 1.05405 1.12362 -3.04955 -1.01356 0.96560 3.10045 -1.13911 3.09208 -1.05625 0.98738 -1.14742 0.98743 3.03106 -0.96848 -3.10288 1.13608 -3.09391 1.05489 -0.98934 1.14484 -0.98956 -3.03378 -0.96710 -3.10133 1.13790 -3.09313 1.05582 -0.98814 1.14605 -0.98818 -3.03214 0.96417 3.09878 -1.14092 -1.14809 0.98652 3.03000 3.09101 -1.05756 0.98593 1.13506 -0.98749 -3.06908 -0.98699 -3.10954 1.09205 -3.06967 1.09096 -0.99063 3.01033 -0.13391 -1.13869 2.00026 0.92943 -2.21481 3.01011 -0.13015 -1.13898 2.00395 0.92907 -2.21118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000017 0.005538 0.001344 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.173755e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 7 21 8 22 19 47 20 48 21 22 9 10 23 11 12 24 13 25 26 14 27 28 15 29 30 16 31 32 17 33 34 17 35 36 18 37 38 18 39 40 41 42 43 44 20 21 45 22 46 1.5125 1.3747 1.5124 1.3749 1.4493 0.9969 1.4496 0.9972 1.2555 1.2556 1.5326 1.5378 1.1076 1.5377 1.5325 1.1076 1.5504 1.1077 1.1057 1.551 1.1044 1.1077 1.551 1.1045 1.1077 1.5504 1.1056 1.1077 1.5478 1.1063 1.1095 1.5473 1.1061 1.1095 1.5474 1.1061 1.1095 1.5479 1.1096 1.1063 1.1068 1.1094 1.1068 1.1094 1.5631 1.5335 1.1044 1.5331 1.1046 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 7 8 19 20 1 1 1 9 9 10 2 2 2 11 11 12 7 7 7 13 13 25 7 7 7 14 14 27 8 8 8 15 15 29 8 8 8 16 16 31 9 9 9 17 17 33 10 10 10 17 17 35 11 11 11 18 18 37 12 12 12 18 18 39 13 13 13 14 14 41 15 15 15 16 16 43 3 3 3 20 20 21 4 4 4 19 19 22 1 1 5 2 2 6 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 21 22 47 48 9 10 23 10 23 23 11 12 24 12 24 24 13 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 17 33 34 33 34 34 17 35 36 35 36 36 18 37 38 37 38 38 18 39 40 39 40 40 14 41 42 41 42 42 16 43 44 43 44 44 20 21 45 21 45 45 19 22 46 22 46 46 5 19 19 6 20 20 117.767 117.7175 107.29 107.3053 105.8486 109.4062 107.1455 112.7612 111.4003 110.0295 109.4469 105.8906 107.1115 112.7299 110.0234 111.3918 110.1314 108.726 109.942 109.7188 110.8533 107.4043 109.8759 109.9893 108.6913 110.8634 109.7714 107.5946 109.8245 110.0321 108.7112 110.8225 109.7993 107.599 110.1032 109.9472 108.7446 110.8485 109.7323 107.4014 111.3034 109.4587 109.5193 110.4966 109.2512 106.6983 111.3672 109.3588 109.4487 110.5313 109.3449 106.6719 111.4137 109.3661 109.4253 110.5247 109.3268 106.6635 111.2922 109.4806 109.4822 109.2636 110.5019 106.7073 111.1595 110.0911 109.2153 110.1367 109.2302 106.9042 111.1689 110.1231 109.2374 110.0842 109.2266 106.8964 111.0617 109.9237 108.5811 109.5189 108.1907 109.5282 110.9829 109.8881 108.6692 109.6991 108.162 109.4 125.759 111.4813 122.7596 125.7468 111.5018 122.7514 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-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 21 21 21 7 7 22 22 22 8 8 47 47 47 48 48 48 1 1 1 10 10 10 23 23 23 1 1 1 9 9 9 23 23 23 2 2 2 12 12 12 24 24 24 2 2 2 11 11 11 24 24 24 7 7 7 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 3 3 3 21 21 21 45 45 45 3 3 20 20 45 45 4 4 19 19 46 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 7 7 7 21 21 8 8 8 22 22 19 19 19 20 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 9 10 23 5 19 11 12 24 6 20 20 21 45 19 22 46 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 15 29 30 15 29 30 15 29 30 16 31 32 16 31 32 16 31 32 17 33 34 17 33 34 17 33 34 17 35 36 17 35 36 17 35 36 18 37 38 18 37 38 18 37 38 18 39 40 18 39 40 18 39 40 14 41 42 14 41 42 14 41 42 13 41 42 13 41 42 13 41 42 16 43 44 16 43 44 16 43 44 15 43 44 15 43 44 15 43 44 4 22 46 4 22 46 4 22 46 1 5 1 5 1 5 2 6 2 6 2 155.1059 -83.1308 36.1247 -2.9195 176.9378 -84.08 154.1468 35.1709 -2.4411 177.623 -102.7738 18.5864 138.385 -103.9313 17.5796 137.2546 176.2372 55.9916 -61.3291 56.6551 -63.5904 179.0889 -67.6335 172.1209 54.8002 -174.1469 63.5444 -54.0126 -56.6435 -178.9522 63.4908 68.3949 -53.9139 -171.4709 -174.3225 63.4257 -54.1729 -56.7593 -179.0111 63.3903 68.24 -54.0118 -171.6104 176.4647 -61.1228 56.2081 56.8235 179.2359 -63.4331 -67.4266 54.9858 172.3168 -55.2297 -177.6668 65.6814 64.4149 -58.0222 -174.674 -177.1246 60.4382 -56.2135 55.3261 177.781 -65.6966 177.1149 -60.4303 56.0922 -64.1504 58.3044 174.8269 55.3246 177.807 -65.6898 177.1058 -60.4119 56.0913 -64.1617 58.3207 174.8239 -55.2867 65.607 -177.7391 -177.1657 -56.2721 60.3818 64.3718 -174.7345 -58.0806 55.3188 177.6386 -65.2729 177.1553 -60.5249 56.5635 -65.7494 56.5704 173.6588 -55.4865 -177.7799 65.0965 -177.2634 60.4432 -56.6804 65.5969 -56.6964 -173.8201 -55.4009 -177.6827 65.2068 -177.2143 60.504 -56.6066 65.671 -56.6107 -173.7213 55.2407 177.545 -65.3734 -65.7801 56.5241 173.6058 177.103 -60.5927 56.4889 65.0127 -56.6089 -175.868 -56.5844 -178.2059 62.5349 -175.9116 62.4669 -56.7923 172.4794 -7.6582 -65.2412 114.6211 53.2588 -126.8789 172.4522 -7.486 -65.2721 114.7897 53.2237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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AuxInfo=1/0/N:17,18,13,14,15,16,9,10,11,12,7,8,19,20,21,22,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:15.3,16.3,19.1,20.1/rA:48OOOOO1O1CCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s3;s4s19;s1s5s19;s2s6s20;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.648621 0.000000 3.654308 3.495763 0.000000 3.489996 3.654263 2.981660 0.000000 2.341658 5.405310 2.728776 3.453321 0.000000 5.402185 2.341762 3.461676 2.727364 5.459948 0.000000 1.512547 6.141305 4.913543 4.546282 2.831784 6.772140 0.000000 6.143514 1.512429 4.561915 4.911990 6.782015 2.830430 7.640879 0.000000 2.429565 6.657205 6.018586 5.692639 4.230370 7.674250 1.532595 8.102432 0.000000 2.489656 6.687087 5.514921 4.347918 3.369125 6.887447 1.537819 8.195372 2.556839 0.000000 6.702105 2.490095 4.379357 5.528459 6.915747 3.380979 8.211939 1.537708 8.779448 8.887780 0.000000 6.659311 2.430095 5.711445 6.012269 7.686332 4.224674 8.102536 1.532535 8.284583 8.762872 2.556232 0.000000 3.822262 8.179235 7.368303 6.899327 5.248133 9.075892 2.527451 9.633548 1.550355 2.990360 10.321681 9.803084 0.000000 3.859546 8.203820 6.962506 5.840918 4.581225 8.422285 2.528328 9.712150 2.987207 1.551030 10.413907 10.210556 2.553226 0.000000 8.218947 3.859429 5.874627 6.971060 8.453038 4.586828 9.729043 2.527450 10.227971 10.411311 1.551041 2.986572 11.776375 11.935920 0.000000 8.184180 3.822512 6.924218 7.361247 9.093700 5.240978 9.636883 2.527021 9.806668 10.305141 2.990777 1.550420 11.324732 11.759119 2.553531 0.000000 4.315826 8.620765 7.803763 6.790341 5.569638 9.187097 2.958690 10.104641 2.557921 2.559049 10.893504 10.380175 1.547815 1.547328 12.373347 11.924247 0.000000 8.637538 4.317383 6.826936 7.808594 9.220570 5.570927 10.123350 2.958552 10.399882 10.892069 2.559820 2.557912 11.943511 12.374238 1.547391 1.547947 12.628289 0.000000 2.405301 2.966576 1.449300 2.483428 2.451840 3.476655 3.823131 4.343015 4.789942 4.489275 4.601685 5.248990 6.214983 5.985876 6.151884 6.649854 6.665977 6.844789 0.000000 2.962715 2.405364 2.484327 1.449634 3.473057 2.451434 4.333651 3.822867 5.237790 4.580126 4.500710 4.786765 6.635012 6.129819 5.993813 6.212154 6.820059 6.672411 1.563072 0.000000 1.374723 4.371357 2.442705 2.915134 1.255497 4.767801 2.472870 5.812787 3.676922 3.202829 6.122979 6.597693 4.955635 4.613907 7.670589 8.054346 5.373061 8.306872 1.533500 2.529143 0.000000 4.368725 1.374892 2.920153 2.442085 4.767346 1.255589 5.805214 2.472267 6.588789 6.100404 3.211847 3.673634 8.041217 7.646930 4.618654 4.952014 8.280864 5.376141 2.531597 1.533068 3.881005 0.000000 2.121887 6.686784 4.906441 5.033461 2.494392 7.251380 1.107624 8.161416 2.194192 2.181401 8.549350 8.701187 2.853505 2.840485 10.075997 10.204782 3.415187 10.545870 4.067453 4.874897 2.582263 6.326274 0.000000 6.681281 2.121326 5.040050 4.896355 7.250216 2.484546 8.150887 1.107610 8.690365 8.520353 2.181214 2.194021 10.188430 10.044610 2.838011 2.851086 10.512431 3.412531 4.876375 4.060587 6.324713 2.575865 8.721812 0.000000 2.608840 6.264996 6.201213 5.516997 4.756854 7.356157 2.160046 7.677094 1.107673 2.820320 8.521018 7.750293 2.188465 3.391957 9.924614 9.271905 2.837315 10.007524 4.843752 4.995784 3.977879 6.259937 3.092266 8.208962 0.000000 2.672367 6.581713 5.954025 6.128669 4.391698 7.850383 2.174218 7.960132 1.105657 3.508834 8.524038 8.050219 2.201472 3.988648 9.930886 9.527278 3.522029 10.029180 4.780696 5.460468 3.800419 6.695773 2.502396 8.666570 1.783836 0.000000 2.763954 6.634079 5.059753 3.830694 2.860101 6.497604 2.178470 8.121183 3.506993 1.104397 8.713397 8.868809 3.989997 2.201248 10.250026 10.382573 3.521698 10.880311 4.257498 4.344731 2.984727 5.860002 2.480628 8.376956 3.819118 4.335188 0.000000 2.667350 6.298723 5.700026 4.068520 3.987449 6.506772 2.164168 7.779002 2.820178 1.107680 8.636920 8.274839 3.393180 2.189742 10.119978 9.813412 2.837370 10.533556 4.538851 4.280588 3.531901 5.729107 3.083214 8.024530 2.630928 3.820176 1.784998 0.000000 6.648352 2.764232 3.858047 5.078533 6.523322 2.879386 8.136845 2.178990 8.884170 8.713432 1.104491 3.506982 10.398126 10.252734 2.200809 3.990508 10.881874 3.522029 4.363434 4.271652 5.880576 2.997034 8.404491 2.481739 8.701174 8.702108 8.405294 8.522809 0.000000 6.324361 2.669593 4.112233 5.722988 6.549597 4.004715 7.809150 2.164375 8.305018 8.652154 1.107741 2.818971 9.845902 10.139859 2.190156 3.393534 10.552527 2.838827 4.312854 4.558346 5.764032 3.546410 8.067315 3.083431 8.130807 7.930426 8.537405 8.496219 1.785174 0.000000 6.572050 2.671346 6.136917 5.936880 7.848452 4.379237 7.945533 2.174212 8.034426 8.493362 3.508399 1.105632 9.505524 9.896833 3.988463 2.201450 9.991526 3.522026 5.461704 4.768387 6.692385 3.790872 8.661587 2.503405 7.375117 7.896289 8.674059 7.887422 4.335576 3.818687 0.000000 6.277377 2.611675 5.543295 6.203960 7.379853 4.757351 7.690436 2.160221 7.764420 8.519815 2.818600 1.107655 9.284696 9.924623 3.390274 2.188683 10.006067 2.837083 5.015327 4.848348 6.279248 3.980361 8.232244 3.092455 7.294598 7.403580 8.700059 8.116899 3.817949 2.628306 1.783767 0.000000 4.607903 8.687465 8.188051 7.738841 6.227644 9.773112 3.484658 10.089987 2.184075 3.991442 10.832593 10.098928 1.106285 3.515911 12.234160 11.589826 2.195164 12.268843 6.973005 7.356527 5.826454 8.686847 3.857691 10.678781 2.505874 2.537660 5.035092 4.214164 11.007397 10.326847 9.749301 9.531470 0.000000 4.187659 8.704723 7.489797 7.342593 5.185709 9.560580 2.814300 10.162221 2.187278 3.410181 10.711529 10.400586 1.109539 2.837161 12.183851 11.911232 2.181575 12.411790 6.483734 7.111541 5.119712 8.540656 2.691447 10.763924 3.101378 2.513391 4.231457 4.081452 10.735594 10.167768 10.200380 9.829975 1.777730 0.000000 4.661369 8.728132 7.557356 6.071418 5.251896 8.717312 3.486120 10.219104 3.989301 2.183261 10.983317 10.768003 3.516189 1.106130 12.496538 12.308077 2.195061 12.978816 6.622317 6.566113 5.325804 8.056696 3.840995 10.444666 4.214686 5.034438 2.536124 2.507505 10.772693 10.802754 10.394777 10.577201 4.362683 3.847998 0.000000 4.220467 8.726078 7.068813 6.306714 4.472736 8.910175 2.812538 10.237354 3.404953 2.186957 10.801465 10.800239 2.837157 1.109538 12.342161 12.340985 2.182361 12.842690 6.251073 6.617484 4.770805 8.150230 2.674102 10.618837 4.078386 4.227849 2.511685 3.101799 10.585204 10.462529 10.580061 10.460921 3.848783 2.670504 1.777301 0.000000 8.750557 4.661918 6.112650 7.573794 8.758767 5.263118 10.245875 3.485507 10.795435 10.990929 2.183354 3.988527 12.337644 12.508800 1.106116 3.516374 12.990588 2.195022 6.594068 6.635919 8.088613 5.334536 10.487155 3.838918 10.585960 10.438335 10.779744 10.792096 2.535554 2.508182 5.034048 4.212649 12.823242 12.661796 13.104346 12.833135 0.000000 8.732866 4.218586 6.330754 7.069010 8.929389 4.471773 10.243388 2.811111 10.806751 10.786410 2.186659 3.404794 12.345215 12.327780 1.109533 2.837827 12.827281 2.182179 6.631384 6.252312 8.164291 4.770267 10.639146 2.670641 10.450786 10.604212 10.570383 10.430244 2.510739 3.101892 4.228450 4.077302 12.833012 12.797677 12.805417 12.777107 1.777189 0.000000 8.700699 4.185346 7.359362 7.473655 9.567327 5.171532 10.153907 2.812627 10.392107 10.681416 3.410404 2.186902 11.896877 12.150908 2.837977 1.109629 12.376387 2.181919 7.118519 6.473660 8.544238 5.110356 10.768819 2.687270 9.805554 10.211272 10.707106 10.121363 4.231736 4.081661 2.513170 3.101292 12.193120 12.528245 12.615261 12.778084 3.848890 2.671799 0.000000 8.693452 4.608893 7.765419 8.179785 9.792887 6.219589 10.094683 3.484534 10.104021 10.817569 3.991865 2.184422 11.591307 12.218242 3.516173 1.106267 12.250779 2.195335 7.372777 6.969838 8.701484 5.822607 10.696445 3.855600 9.519937 9.772905 10.993385 10.296076 5.035606 4.214546 2.537619 2.506860 11.754713 12.209074 12.795009 12.830026 4.362792 3.849459 1.777893 0.000000 5.376079 9.726842 8.814166 7.815712 6.464059 10.262706 3.960739 11.210901 3.517587 3.518969 11.990006 11.472878 2.190359 2.190513 13.472370 13.014573 1.106791 13.720592 7.721944 7.904799 6.381241 9.375390 4.240813 11.616908 3.848202 4.365025 4.365095 3.848458 11.969394 11.632846 11.073252 11.083369 2.540720 2.497940 2.540884 2.500453 14.078703 13.932040 13.471165 13.321394 0.000000 4.488774 8.406334 8.022478 6.701925 6.037597 8.995998 3.376323 9.853884 2.837166 2.837091 10.777000 10.047596 2.181028 2.180794 12.216253 11.578562 1.109428 12.401253 6.782883 6.708527 5.652168 8.099042 4.094438 10.200457 2.666700 3.850142 3.849123 2.665513 10.820709 10.509278 9.553429 9.737607 2.503284 3.093364 2.504263 3.094107 12.911202 12.618304 11.974859 11.863693 1.780422 0.000000 9.743182 5.376786 7.852561 8.816309 10.296654 6.462512 11.229216 3.959832 11.492535 11.986455 3.519392 3.517531 13.033705 13.471076 2.190396 2.190386 13.718645 1.106790 7.929076 7.726513 9.401279 6.382321 11.651080 4.236634 11.083775 11.112196 11.965613 11.610642 4.364772 3.850111 4.364965 3.848450 13.339508 13.507618 14.063464 13.946364 2.541021 2.499475 2.497899 2.541243 14.810843 13.472595 0.000000 8.433626 4.493597 6.748027 8.036424 9.042498 6.045313 9.885989 3.378115 10.081259 10.790397 2.839049 2.838129 11.614134 12.234114 2.180937 2.181283 12.418812 1.109420 6.742396 6.797077 8.136265 5.661174 10.247423 4.093854 9.752294 9.604130 10.833249 10.505170 3.850644 2.668488 3.850724 2.667549 11.898221 12.026915 12.917281 12.650657 2.503854 3.093976 3.093714 2.503178 13.493286 12.249593 1.780324 0.000000 2.629852 2.650825 2.083336 3.414084 3.191269 3.885176 4.094865 3.964167 4.750121 5.019646 4.207128 4.629283 6.256948 6.463014 5.716519 6.033869 6.918230 6.218091 1.104420 2.177330 2.168786 2.768176 4.367724 4.705836 4.751430 4.523598 4.993053 5.029529 4.214478 3.726041 4.905517 4.209046 6.880331 6.546825 7.199115 6.749938 6.165341 6.337114 6.639658 6.660736 7.981716 7.004295 7.318401 5.986084 0.000000 2.645660 2.627708 3.414487 2.084883 3.881240 3.188824 3.952368 4.089473 4.612480 4.188270 5.023957 4.739550 6.013112 5.694948 6.463200 6.245752 6.190669 6.915709 2.177088 1.104604 2.765246 2.166895 4.700322 4.358053 4.184619 4.896668 4.201951 3.698267 5.001433 5.040241 4.504083 4.748173 6.637436 6.625604 6.140564 6.322156 7.204341 6.744976 6.529369 6.868027 7.290874 5.950556 7.977194 7.008693 2.463425 0.000000 3.708160 4.415473 0.996942 3.081701 2.163315 4.093394 4.740197 5.516363 6.006332 5.224459 5.329509 6.687104 7.226709 6.590767 6.801145 7.909333 7.572938 7.803240 1.988270 2.995246 2.351098 3.682160 4.579012 5.922102 6.316825 6.023063 4.624374 5.556838 4.724931 5.078262 7.068846 6.523710 8.131182 7.249164 7.148750 6.581486 6.988613 7.214763 8.315028 8.756560 8.527677 7.891351 8.816218 7.725518 2.809196 3.902292 0.000000 4.415338 3.705297 3.096948 0.997165 4.099421 2.157186 5.506882 4.735243 6.672560 5.299846 5.239889 5.995361 7.888270 6.768462 6.599560 7.214620 7.766711 7.575770 3.003798 1.988909 3.687937 2.347495 5.925612 4.562083 6.497544 7.067416 4.700144 5.031664 4.647963 5.583667 5.999278 6.316667 8.732647 8.305412 6.944725 7.195323 7.167984 6.579838 7.226036 8.117381 8.779333 7.675579 8.527168 7.904747 3.908747 2.806084 3.227827 0.000000 0.5802288 0.0993843 0.0934525 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= 260 260 260 260 260 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 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= 17020 NPrTT= 85618 LenC2= 13567 LenP2D= 41363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.77D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 256 256 256 257 257 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1074.70108995329 -1074.88340395021 -0.182313996921 -1075.03272452862 -0.149320578407 -1073.86957054383 1.163153984785 -1075.16866156272 -1.299091018887 -1075.26510329622 -0.096441733499 -1075.27819996820 -0.013096671978 -1075.27896545732 -0.000765489126 -1075.27898742045 -0.000021963127 -1075.27899674862 -0.000009328167 -1075.27946040968 -0.000463661066 -1075.27946075331 -0.000000343626 -1075.27946069935 0.000000053957 -1075.27946084154 -0.000000142194 -1075.27946086420 -0.000000022657 -1075.27946086480 -0.000000000600 -1075.27946086482 -0.000000000015 -1075.27946086487 -0.000000000055 -1075.27946086 18 1.071698665547e+03 -6.414999598285e+03 2.317689547990e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.00414302e-01 1.35370527e+00 9.15257440e-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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024788191 0.018480729 0.009167182 0.027469615 0.015801192 -0.008240777 -0.025735100 -0.002484806 -0.014503570 0.018934763 -0.023075741 -0.011328492 0.015737024 -0.023967670 -0.014593925 -0.015093069 -0.025408766 0.019613023 0.039734325 0.001314969 -0.000026853 -0.041330602 0.000908901 -0.000751600 -0.009889173 0.005369334 -0.001933945 0.001510451 -0.007648195 0.004644530 -0.000654039 -0.006880329 -0.005604255 0.010255662 0.005501812 0.001900122 0.002616628 0.000398963 0.000050814 0.002802710 0.000760786 0.001597891 -0.002790746 0.000859093 -0.001250068 -0.002660691 0.000323730 -0.000033282 0.005103171 -0.000213287 0.001722832 -0.004862174 -0.000314412 -0.001905447 -0.006327475 -0.003190249 -0.004134194 0.007860798 0.019386424 0.011705268 -0.017952878 0.013087891 0.008900533 0.017576090 0.017759129 -0.014212232 0.004419964 -0.004840870 -0.005685011 -0.004385838 -0.004676076 0.006033974 -0.003710994 0.000387830 0.006781833 -0.001674495 0.003365866 -0.005955505 -0.003723488 -0.003549043 -0.004294565 -0.003333961 0.004988637 0.005287468 0.003772469 -0.003537151 0.003957612 0.003491516 0.004000563 -0.004717268 0.001604958 0.003580996 0.006060649 0.003601247 0.000212562 -0.006709352 0.002159275 0.006637231 0.000474701 0.004491603 -0.001698442 -0.006462753 0.000814976 -0.005731656 0.003996461 0.003920603 -0.003159559 -0.006019836 -0.000512459 -0.005580323 -0.003949203 -0.004245228 -0.003206821 0.006164675 -0.004525139 -0.001716541 0.006542220 -0.002104407 0.006706583 -0.000474269 0.007237731 -0.000025428 0.002181483 -0.003191898 0.002528053 0.007093948 -0.007356916 -0.000002479 -0.002168512 0.003176533 0.002392989 -0.006931704 -0.003624156 0.004885255 0.002830180 -0.000904579 0.015218805 -0.003537105 0.006885855 -0.016289199 0.004879011 0.000199728 -0.007661280 0.013837312 0.041330602 0.009968369 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1075.32215790868 -1075.32219732620 -0.000039417522 -1075.32219373455 0.000003591645 -1075.32219801896 -0.000004284402 -1075.32219816212 -0.000000143166 -1075.32219817770 -0.000000015578 -1075.32219817878 -0.000000001075 -1075.32219817903 -0.000000000256 -1075.32219817902 0.000000000013 -1075.32219818 9 1.070159190663e+03 -6.274285897059e+03 2.248428450990e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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= 37128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.813664 -18.813378 -18.772203 -18.771810 -18.761652 -18.761567 -10.036308 -10.035993 -9.972029 -9.971952 -9.962909 -9.962820 -9.901679 -9.901556 -9.901000 -9.900860 -9.898381 -9.898223 -9.896807 -9.896521 -9.896330 -9.896183 -1.019069 -1.017005 -0.952638 -0.946014 -0.932891 -0.921794 -0.764535 -0.763319 -0.715672 -0.689483 -0.677744 -0.677385 -0.672821 -0.623766 -0.572594 -0.562328 -0.556903 -0.554951 -0.521425 -0.509696 -0.505673 -0.505215 -0.485757 -0.466171 -0.450515 -0.442635 -0.435665 -0.433843 -0.419834 -0.407086 -0.403116 -0.401575 -0.398402 -0.393145 -0.390528 -0.374571 -0.373048 -0.361588 -0.360876 -0.350830 -0.344936 -0.341245 -0.340072 -0.333071 -0.326012 -0.307406 -0.307232 -0.304673 -0.303714 -0.295911 -0.291626 -0.284084 -0.282602 -0.281118 -0.280160 -0.276865 -0.276316 -0.257614 -0.256260 -0.248347 -0.240539 -0.235858 -0.215080 -0.063899 -0.041003 0.033835 0.041713 0.047219 0.077992 0.087467 0.092071 0.099954 0.100336 0.105816 0.106021 0.107534 0.108671 0.114755 0.115305 0.122367 0.124559 0.129460 0.132502 0.139537 0.139927 0.159008 0.163524 0.164332 0.166733 0.172987 0.174877 0.177521 0.178134 0.183798 0.184889 0.188382 0.190309 0.192317 0.196763 0.196871 0.206421 0.206708 0.206829 0.210375 0.217552 0.219095 0.222734 0.222898 0.233697 0.238923 0.254081 0.260215 0.271578 0.278857 0.287570 0.292667 0.293787 0.295112 0.297052 0.299089 0.302002 0.308792 0.318751 0.321645 0.340854 0.343606 0.350092 0.351684 0.358029 0.362159 0.363322 0.365501 0.382416 0.389828 0.394475 0.405439 0.409370 0.413213 0.418803 0.427010 0.437244 0.443241 0.446671 0.465162 0.469325 0.469578 0.473200 0.486866 0.494950 0.498317 0.506345 0.508707 0.518861 0.524980 0.533826 0.558642 0.568060 0.600188 0.600812 0.636165 0.656330 0.673404 0.683735 0.691446 0.692485 0.709087 0.722947 0.748869 0.769596 0.792623 0.793851 0.796842 0.817792 0.836379 0.844645 0.850180 0.855063 0.884177 0.886429 0.891688 0.915914 0.930722 0.952278 0.953470 0.955009 0.959818 0.963865 0.966912 0.980272 0.983015 0.998364 1.011230 1.027193 1.036842 1.041089 1.057996 1.071566 1.095135 1.102122 1.106467 1.106725 1.118445 1.134287 1.137909 1.141196 1.168499 1.172611 1.179417 1.180590 1.193794 1.204430 1.213390 1.231493 1.238197 1.270692 1.296606 1.343226 1.383761 1.386062 1.425772 1.441155 1.443260 1.638895 1.680201 1.706056 1.742945 1.806113 1.810796 22.344385 22.450551 22.455647 22.474007 22.561449 22.568474 22.589491 22.595533 22.599138 22.625378 22.647254 22.647905 22.660684 22.661419 22.679054 22.679507 41.497484 41.502978 41.523419 41.534160 41.547829 41.560008 29.115054 29.115046 29.117214 29.117206 29.118147 29.118136 15.955737 15.955884 15.957950 15.956633 15.959518 15.959539 15.956967 15.956965 15.958410 15.958407 15.958435 15.958433 15.956847 15.956835 15.958481 15.958482 2.453694 2.489270 2.531219 2.699191 2.753389 2.745739 1.385820 1.375311 1.691820 1.560562 1.415385 1.408391 1.614432 1.756725 1.718804 1.571607 1.389934 1.483390 1.527503 1.737886 1.134826 1.164995 1.683060 1.702117 1.592486 1.495909 1.158077 1.138142 1.887392 1.564003 1.526935 1.090400 1.110435 1.479896 1.370496 1.471873 1.554120 1.354456 1.351561 1.615039 1.370767 1.232116 1.499350 1.521423 1.639572 1.129319 1.127079 1.711802 1.833904 1.800113 1.668845 1.381264 1.495389 1.855364 1.853507 1.359113 1.487554 2.055048 1.960267 2.313169 2.364015 2.382345 2.257658 2.306064 2.390196 2.185731 2.208528 1.681874 1.804844 1.259213 1.283483 1.152601 1.113471 1.102716 1.125487 1.113734 1.202496 1.383894 1.363148 1.191165 1.243877 1.607392 1.370837 1.069344 1.100820 2.186870 2.056385 1.450881 1.456982 1.682222 1.697300 1.357746 1.434244 1.321207 1.365312 1.971588 1.745488 1.501235 1.445933 1.531660 1.302130 1.291487 1.222234 1.362665 1.435004 1.494150 1.111565 1.071589 1.397382 1.606902 1.706291 2.130414 1.422544 1.469275 1.593731 2.034527 1.486062 1.583962 1.818574 1.563383 1.666920 1.830596 1.759519 1.585292 1.630506 2.177641 1.418339 1.446104 1.706654 1.324166 1.518355 1.644297 1.693910 1.780683 2.147867 1.581737 1.827713 2.034075 1.970181 2.617557 2.626953 2.505795 2.459323 2.421547 2.534286 2.349206 2.569368 2.549533 2.429258 2.687660 2.223813 2.442883 1.998869 2.512069 2.098875 2.122653 1.871729 2.490262 2.471310 2.282497 2.028916 1.934034 1.822830 1.570649 1.440296 2.029714 2.420915 2.447315 2.383824 2.601037 2.684689 2.593837 2.722156 2.763185 3.031531 2.943685 2.794091 2.755827 2.819232 2.968339 2.876344 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268 269 270 271 272 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13239 0.85926 0.94755 0.91571 1.04945 1.13647 1.23372 0.25772 0.30347 0.44011 1.13239 0.85926 0.94760 0.91589 1.04876 1.14352 1.22715 0.25665 0.31510 0.42942 1.13233 0.85949 0.94367 0.91231 1.15234 1.01133 1.28261 0.41792 0.24877 0.49240 1.13233 0.85949 0.94354 0.91251 1.15083 1.03778 1.25766 0.41764 0.26830 0.47431 1.13254 0.85916 0.97524 0.86118 1.24458 1.09433 1.03581 0.38518 0.29771 0.36140 1.13254 0.85916 0.97520 0.86128 1.24529 1.08947 1.04000 0.38647 0.30535 0.35308 1.17451 0.81399 0.74899 0.55940 0.64380 0.93187 0.94866 -0.02115 0.03466 0.11617 1.17451 0.81399 0.74894 0.55955 0.64374 0.92928 0.95162 -0.02259 0.02997 0.12098 1.17427 0.81421 0.72369 0.63531 0.87848 0.85949 0.93187 0.10145 0.10674 0.22196 1.17427 0.81422 0.72443 0.62988 0.86997 0.92915 0.87195 0.07744 0.22062 0.11825 1.17427 0.81422 0.72449 0.62978 0.86934 0.92497 0.87659 0.07658 0.21458 0.12536 1.17427 0.81421 0.72371 0.63523 0.87840 0.85968 0.93176 0.10113 0.10785 0.22092 1.17430 0.81427 0.72277 0.62669 0.85195 0.91626 0.88534 0.08460 0.18979 0.13146 1.17430 0.81426 0.72216 0.63444 0.85769 0.87253 0.92385 0.09856 0.09486 0.20835 1.17430 0.81426 0.72219 0.63429 0.85751 0.87316 0.92342 0.09834 0.09491 0.20863 1.17430 0.81427 0.72277 0.62680 0.85135 0.91421 0.88790 0.08313 0.18468 0.13808 1.17430 0.81429 0.72289 0.62882 0.91264 0.86201 0.87934 0.17410 0.08430 0.13622 1.17430 0.81429 0.72289 0.62879 0.91208 0.85973 0.88217 0.17296 0.07816 0.14366 1.17440 0.81395 0.74164 0.60179 0.85897 0.83801 0.86913 0.10432 0.10983 0.08674 1.17440 0.81395 0.74165 0.60169 0.85813 0.85161 0.85646 0.10313 0.12361 0.07329 1.17461 0.81389 0.80590 0.23985 0.91398 0.79282 0.73546 0.04795 0.09807 0.14717 1.17461 0.81389 0.80592 0.23979 0.91372 0.78698 0.74154 0.04859 0.10191 0.14333 0.51291 0.25389 0.51284 0.25410 0.51122 0.28059 0.51345 0.27135 0.51255 0.24168 0.51069 0.28386 0.51254 0.24237 0.51069 0.28390 0.51345 0.27145 0.51123 0.28058 0.51467 0.27728 0.51302 0.28849 0.51415 0.27584 0.51276 0.28720 0.51416 0.27578 0.51277 0.28709 0.51298 0.28854 0.51466 0.27720 0.51468 0.27993 0.51290 0.29473 0.51468 0.27992 0.51290 0.29455 0.50876 0.22522 0.50869 0.22606 0.47035 0.15655 0.47012 0.15648 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 O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.275858 -0.275744 -0.453159 -0.454382 -0.247129 -0.247829 0.049104 0.049987 -0.447476 -0.430165 -0.430191 -0.447139 -0.397441 -0.401006 -0.401006 -0.397482 -0.388908 -0.389023 -0.198792 -0.197919 0.230295 0.229719 0.233203 0.233060 0.208193 0.215200 0.245769 0.205446 0.245089 0.205401 0.215103 0.208193 0.208048 0.198492 0.210009 0.200037 0.210056 0.200135 0.198480 0.208137 0.205388 0.192368 0.205404 0.192547 0.266029 0.265252 0.373100 0.373403 0.00000 -1.23755019e-02 1.65385832e+00 -4.27182941e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0315 4.2037 -0.1086 4.2052 -105.4024 -136.5311 -135.8268 0.1578 2.1387 0.0787 20.5177 -10.6110 -9.9067 0.1578 2.1387 0.0787 -4.0027 27.1582 -15.8904 -2.1762 55.0991 -5.3902 -0.5756 22.4648 -3.6831 -9.9996 -12243.6876 -1583.5988 -844.8555 -1.5776 -101.6949 -3.0130 7.8806 -129.6672 12.6774 -2504.0785 -2321.1058 -425.0986 6.7712 -22.8425 -3.7113 0 -1075.3221982 6.107E-9 3.331E-5 15.2544074,-7.8890316,-7.3653758,0.1173564,1.5900946,0.0584817 C01 [X(C16H26O6)] -0.0123755 1.6538583 -0.0427183 @ 0.000082356 0.000049267 0.000064390 0.000026445 -0.000088187 0.000044483 -0.000006021 -0.000071079 -0.000035176 -0.000047996 -0.000069036 0.000031968 -0.000064853 0.000068558 0.000027600 0.000044287 0.000031187 0.000006659 -0.000081316 -0.000006541 -0.000040582 0.000027026 0.000014340 0.000008396 -0.000006783 0.000016424 -0.000013729 0.000024670 -0.000000270 0.000014409 -0.000031752 -0.000005866 -0.000011084 -0.000020567 0.000010790 0.000002586 0.000005356 -0.000001338 0.000005221 -0.000014185 -0.000009372 -0.000001461 0.000017645 0.000000582 -0.000002405 0.000008238 -0.000002059 0.000006394 0.000000406 0.000016477 -0.000002964 0.000000247 0.000006343 0.000011422 0.000028512 0.000120954 -0.000060454 0.000029165 0.000071258 0.000088577 -0.000007808 -0.000166634 -0.000066169 -0.000114996 0.000028626 -0.000095399 0.000006773 0.000000883 0.000004868 0.000002627 -0.000006198 0.000000063 0.000002377 -0.000004186 0.000000854 0.000002430 -0.000000720 0.000000068 -0.000006370 -0.000004532 0.000001198 -0.000004849 0.000004526 -0.000004377 0.000007188 0.000005285 0.000002249 0.000002664 -0.000002807 0.000001738 -0.000000257 -0.000004749 0.000004949 0.000005673 -0.000007074 0.000000261 0.000004288 0.000002422 -0.000004939 -0.000000420 -0.000000539 -0.000003161 0.000006139 -0.000002255 -0.000002229 0.000004015 -0.000000621 -0.000003501 -0.000004447 0.000000120 0.000005253 -0.000005722 -0.000000415 0.000006751 -0.000000198 0.000001084 0.000000523 0.000003349 0.000003223 0.000001777 -0.000000478 -0.000001522 -0.000005581 -0.000002098 -0.000002531 -0.000003511 -0.000000315 -0.000000164 0.000001668 0.000000490 0.000001165 0.000000021 0.000000605 0.000005144 0.000034916 0.000016946 -0.000011122 -0.000016461 0.000004271 -0.000015577 -0.000006897 0.000057244 0.000026734 0.000000817 288.1675999999998 AuxInfo=1/0/N:17,18,13,14,15,16,9,10,11,12,7,8,19,20,21,22,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:15.3,16.3,19.1,20.1/rA:48OOOOO1O1CCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s3;s4s19;s1s5s19;s2s6s20;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000085907 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C16H26O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.1675999999998 0 1 AuxInfo=1/0/N:17,18,13,14,15,16,9,10,11,12,7,8,19,20,21,22,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:15.3,16.3,19.1,20.1/rA:48OOOOO1O1CCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s3;s4s19;s1s5s19;s2s6s20;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3747.inp" -scrdir="/scratch/" chk=000085907-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 000085907 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000159 0.000037 0.039247 0.012820 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.054822e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1880.3760421057 272 632 272 85 85 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 0 288.1675999999998 AuxInfo=1/0/N:17,18,13,14,15,16,9,10,11,12,7,8,19,20,21,22,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:15.3,16.3,19.1,20.1/rA:48OOOOO1O1CCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s3;s4s19;s1s5s19;s2s6s20;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.648621 0.000000 3.654308 3.495763 0.000000 3.489996 3.654263 2.981659 0.000000 2.341658 5.405310 2.728776 3.453321 0.000000 5.402185 2.341762 3.461676 2.727364 5.459949 0.000000 1.512547 6.141305 4.913543 4.546283 2.831785 6.772141 0.000000 6.143514 1.512429 4.561915 4.911989 6.782015 2.830429 7.640879 0.000000 2.429564 6.657204 6.018585 5.692639 4.230369 7.674249 1.532594 8.102432 0.000000 2.489655 6.687087 5.514920 4.347918 3.369125 6.887447 1.537819 8.195371 2.556838 0.000000 6.702106 2.490096 4.379357 5.528458 6.915748 3.380978 8.211939 1.537708 8.779448 8.887780 0.000000 6.659311 2.430095 5.711445 6.012269 7.686332 4.224674 8.102536 1.532535 8.284583 8.762871 2.556232 0.000000 3.822262 8.179235 7.368303 6.899328 5.248133 9.075893 2.527450 9.633548 1.550355 2.990360 10.321681 9.803084 0.000000 3.859546 8.203820 6.962505 5.840918 4.581224 8.422285 2.528327 9.712150 2.987207 1.551030 10.413907 10.210555 2.553226 0.000000 8.218947 3.859430 5.874628 6.971060 8.453039 4.586828 9.729043 2.527450 10.227971 10.411310 1.551041 2.986572 11.776375 11.935920 0.000000 8.184180 3.822512 6.924218 7.361247 9.093700 5.240977 9.636883 2.527021 9.806667 10.305140 2.990777 1.550420 11.324733 11.759119 2.553531 0.000000 4.315826 8.620765 7.803763 6.790342 5.569638 9.187097 2.958690 10.104641 2.557922 2.559050 10.893505 10.380175 1.547816 1.547328 12.373348 11.924247 0.000000 8.637539 4.317383 6.826937 7.808594 9.220570 5.570927 10.123350 2.958552 10.399882 10.892069 2.559820 2.557912 11.943512 12.374238 1.547391 1.547947 12.628289 0.000000 2.405301 2.966576 1.449299 2.483428 2.451841 3.476655 3.823132 4.343015 4.789942 4.489275 4.601685 5.248989 6.214984 5.985877 6.151884 6.649854 6.665978 6.844789 0.000000 2.962715 2.405364 2.484327 1.449634 3.473057 2.451434 4.333651 3.822868 5.237789 4.580125 4.500710 4.786766 6.635012 6.129819 5.993814 6.212154 6.820059 6.672411 1.563072 0.000000 1.374723 4.371357 2.442705 2.915134 1.255497 4.767802 2.472870 5.812787 3.676921 3.202828 6.122980 6.597693 4.955635 4.613906 7.670590 8.054347 5.373061 8.306872 1.533501 2.529143 0.000000 4.368725 1.374891 2.920154 2.442085 4.767347 1.255589 5.805215 2.472266 6.588789 6.100404 3.211847 3.673634 8.041218 7.646931 4.618655 4.952013 8.280865 5.376141 2.531597 1.533069 3.881006 0.000000 2.121887 6.686784 4.906441 5.033462 2.494392 7.251380 1.107625 8.161416 2.194192 2.181401 8.549351 8.701187 2.853505 2.840484 10.075998 10.204783 3.415187 10.545870 4.067454 4.874897 2.582263 6.326275 0.000000 6.681281 2.121326 5.040050 4.896355 7.250216 2.484546 8.150887 1.107609 8.690364 8.520353 2.181214 2.194021 10.188430 10.044609 2.838011 2.851086 10.512431 3.412531 4.876374 4.060588 6.324713 2.575864 8.721812 0.000000 2.608839 6.264996 6.201213 5.516998 4.756854 7.356157 2.160045 7.677094 1.107673 2.820320 8.521019 7.750293 2.188465 3.391956 9.924614 9.271905 2.837315 10.007524 4.843753 4.995784 3.977878 6.259937 3.092266 8.208962 0.000000 2.672367 6.581713 5.954025 6.128669 4.391698 7.850383 2.174217 7.960132 1.105657 3.508833 8.524039 8.050219 2.201472 3.988647 9.930886 9.527279 3.522030 10.029180 4.780696 5.460468 3.800418 6.695773 2.502396 8.666570 1.783836 0.000000 2.763954 6.634079 5.059752 3.830694 2.860101 6.497604 2.178470 8.121183 3.506993 1.104398 8.713397 8.868809 3.989998 2.201248 10.250026 10.382573 3.521699 10.880311 4.257498 4.344730 2.984727 5.860002 2.480629 8.376956 3.819118 4.335188 0.000000 2.667350 6.298724 5.700026 4.068521 3.987449 6.506772 2.164168 7.779002 2.820177 1.107680 8.636921 8.274839 3.393180 2.189741 10.119978 9.813413 2.837370 10.533556 4.538851 4.280588 3.531901 5.729108 3.083215 8.024530 2.630928 3.820177 1.784998 0.000000 6.648352 2.764233 3.858047 5.078532 6.523321 2.879385 8.136846 2.178990 8.884170 8.713432 1.104490 3.506983 10.398126 10.252734 2.200809 3.990508 10.881875 3.522030 4.363433 4.271652 5.880577 2.997034 8.404491 2.481739 8.701174 8.702108 8.405294 8.522809 0.000000 6.324362 2.669593 4.112233 5.722988 6.549597 4.004715 7.809150 2.164376 8.305017 8.652153 1.107743 2.818972 9.845902 10.139859 2.190157 3.393535 10.552527 2.838827 4.312854 4.558346 5.764032 3.546410 8.067315 3.083431 8.130807 7.930426 8.537405 8.496219 1.785174 0.000000 6.572049 2.671345 6.136917 5.936880 7.848452 4.379237 7.945533 2.174212 8.034426 8.493361 3.508399 1.105632 9.505524 9.896832 3.988463 2.201450 9.991526 3.522026 5.461704 4.768387 6.692385 3.790871 8.661588 2.503404 7.375117 7.896289 8.674059 7.887422 4.335576 3.818687 0.000000 6.277377 2.611676 5.543295 6.203960 7.379853 4.757351 7.690436 2.160222 7.764420 8.519814 2.818601 1.107655 9.284696 9.924623 3.390274 2.188684 10.006068 2.837083 5.015327 4.848349 6.279249 3.980361 8.232244 3.092455 7.294598 7.403580 8.700059 8.116899 3.817949 2.628306 1.783767 0.000000 4.607903 8.687465 8.188050 7.738841 6.227644 9.773112 3.484657 10.089988 2.184076 3.991442 10.832593 10.098928 1.106284 3.515911 12.234160 11.589826 2.195164 12.268844 6.973006 7.356526 5.826454 8.686848 3.857691 10.678780 2.505874 2.537660 5.035092 4.214164 11.007397 10.326847 9.749301 9.531470 0.000000 4.187659 8.704723 7.489797 7.342594 5.185709 9.560581 2.814300 10.162221 2.187279 3.410181 10.711530 10.400586 1.109539 2.837161 12.183851 11.911232 2.181575 12.411791 6.483735 7.111541 5.119711 8.540657 2.691446 10.763923 3.101378 2.513391 4.231457 4.081452 10.735594 10.167768 10.200380 9.829975 1.777730 0.000000 4.661369 8.728132 7.557356 6.071418 5.251897 8.717312 3.486119 10.219103 3.989301 2.183261 10.983317 10.768003 3.516189 1.106130 12.496538 12.308077 2.195061 12.978816 6.622318 6.566113 5.325803 8.056696 3.840995 10.444665 4.214685 5.034438 2.536125 2.507504 10.772693 10.802754 10.394776 10.577201 4.362683 3.847998 0.000000 4.220467 8.726079 7.068813 6.306715 4.472737 8.910176 2.812538 10.237355 3.404953 2.186957 10.801466 10.800239 2.837157 1.109538 12.342162 12.340985 2.182362 12.842690 6.251074 6.617484 4.770805 8.150231 2.674103 10.618838 4.078385 4.227849 2.511686 3.101799 10.585204 10.462529 10.580061 10.460921 3.848783 2.670504 1.777300 0.000000 8.750558 4.661919 6.112650 7.573794 8.758767 5.263118 10.245875 3.485508 10.795436 10.990929 2.183355 3.988528 12.337645 12.508800 1.106117 3.516375 12.990588 2.195023 6.594068 6.635920 8.088614 5.334536 10.487156 3.838919 10.585961 10.438336 10.779744 10.792097 2.535554 2.508183 5.034048 4.212650 12.823243 12.661797 13.104346 12.833136 0.000000 8.732866 4.218586 6.330755 7.069009 8.929389 4.471772 10.243388 2.811111 10.806750 10.786410 2.186658 3.404795 12.345215 12.327780 1.109534 2.837827 12.827282 2.182180 6.631383 6.252312 8.164291 4.770267 10.639146 2.670641 10.450786 10.604212 10.570383 10.430244 2.510739 3.101893 4.228450 4.077302 12.833012 12.797677 12.805416 12.777107 1.777189 0.000000 8.700699 4.185347 7.359363 7.473655 9.567328 5.171532 10.153908 2.812628 10.392106 10.681416 3.410404 2.186902 11.896878 12.150908 2.837977 1.109629 12.376387 2.181919 7.118519 6.473661 8.544239 5.110356 10.768819 2.687270 9.805554 10.211273 10.707107 10.121364 4.231737 4.081662 2.513170 3.101293 12.193120 12.528245 12.615261 12.778085 3.848891 2.671799 0.000000 8.693452 4.608893 7.765419 8.179786 9.792887 6.219589 10.094683 3.484535 10.104021 10.817568 3.991865 2.184423 11.591307 12.218242 3.516173 1.106268 12.250779 2.195334 7.372777 6.969839 8.701485 5.822607 10.696445 3.855601 9.519937 9.772905 10.993385 10.296076 5.035607 4.214546 2.537619 2.506860 11.754713 12.209074 12.795009 12.830027 4.362793 3.849460 1.777893 0.000000 5.376079 9.726842 8.814167 7.815713 6.464059 10.262707 3.960739 11.210901 3.517588 3.518970 11.990007 11.472878 2.190359 2.190514 13.472371 13.014573 1.106791 13.720593 7.721945 7.904800 6.381241 9.375390 4.240813 11.616908 3.848202 4.365025 4.365096 3.848459 11.969394 11.632846 11.073253 11.083370 2.540719 2.497940 2.540885 2.500453 14.078704 13.932040 13.471166 13.321394 0.000000 4.488774 8.406333 8.022478 6.701926 6.037596 8.995998 3.376322 9.853884 2.837165 2.837091 10.777000 10.047596 2.181028 2.180793 12.216252 11.578562 1.109428 12.401253 6.782883 6.708526 5.652168 8.099042 4.094438 10.200456 2.666700 3.850142 3.849123 2.665512 10.820708 10.509277 9.553428 9.737607 2.503283 3.093364 2.504263 3.094106 12.911202 12.618304 11.974859 11.863693 1.780422 0.000000 9.743183 5.376786 7.852561 8.816308 10.296654 6.462512 11.229216 3.959833 11.492535 11.986454 3.519392 3.517532 13.033705 13.471076 2.190395 2.190386 13.718645 1.106790 7.929076 7.726513 9.401280 6.382321 11.651080 4.236634 11.083775 11.112197 11.965613 11.610643 4.364772 3.850111 4.364965 3.848450 13.339508 13.507618 14.063463 13.946365 2.541021 2.499476 2.497899 2.541243 14.810843 13.472594 0.000000 8.433626 4.493597 6.748027 8.036424 9.042498 6.045312 9.885989 3.378116 10.081259 10.790397 2.839050 2.838129 11.614135 12.234114 2.180936 2.181284 12.418812 1.109420 6.742396 6.797078 8.136265 5.661173 10.247424 4.093854 9.752294 9.604131 10.833249 10.505171 3.850644 2.668488 3.850724 2.667549 11.898221 12.026915 12.917281 12.650658 2.503854 3.093976 3.093714 2.503177 13.493287 12.249593 1.780324 0.000000 2.629852 2.650825 2.083335 3.414084 3.191269 3.885176 4.094866 3.964168 4.750121 5.019646 4.207128 4.629283 6.256948 6.463014 5.716519 6.033869 6.918230 6.218091 1.104421 2.177330 2.168786 2.768176 4.367724 4.705836 4.751430 4.523598 4.993053 5.029530 4.214478 3.726041 4.905517 4.209046 6.880331 6.546825 7.199116 6.749939 6.165342 6.337114 6.639659 6.660736 7.981716 7.004295 7.318401 5.986084 0.000000 2.645660 2.627708 3.414487 2.084884 3.881240 3.188825 3.952368 4.089473 4.612479 4.188269 5.023958 4.739550 6.013113 5.694948 6.463201 6.245753 6.190669 6.915709 2.177088 1.104605 2.765246 2.166896 4.700323 4.358053 4.184619 4.896668 4.201951 3.698267 5.001433 5.040242 4.504083 4.748174 6.637435 6.625604 6.140564 6.322156 7.204342 6.744976 6.529370 6.868028 7.290875 5.950556 7.977195 7.008694 2.463425 0.000000 3.708161 4.415473 0.996942 3.081701 2.163315 4.093394 4.740197 5.516363 6.006332 5.224459 5.329509 6.687104 7.226709 6.590767 6.801146 7.909333 7.572939 7.803240 1.988270 2.995246 2.351099 3.682161 4.579013 5.922102 6.316825 6.023063 4.624373 5.556838 4.724931 5.078263 7.068846 6.523710 8.131182 7.249164 7.148751 6.581486 6.988613 7.214763 8.315028 8.756560 8.527678 7.891351 8.816218 7.725518 2.809197 3.902293 0.000000 4.415338 3.705297 3.096948 0.997164 4.099421 2.157186 5.506882 4.735243 6.672559 5.299846 5.239889 5.995361 7.888270 6.768461 6.599560 7.214620 7.766711 7.575770 3.003798 1.988908 3.687937 2.347494 5.925612 4.562083 6.497543 7.067415 4.700143 5.031664 4.647962 5.583667 5.999277 6.316667 8.732646 8.305412 6.944725 7.195324 7.167984 6.579837 7.226036 8.117381 8.779334 7.675579 8.527168 7.904747 3.908747 2.806084 3.227827 0.000000 C16H26O6 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 0 288.1675999999998 AuxInfo=1/0/N:17,18,13,14,15,16,9,10,11,12,7,8,19,20,21,22,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:15.3,16.3,19.1,20.1/rA:48OOOOO1O1CCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s3;s4s19;s1s5s19;s2s6s20;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5802288 0.0993843 0.0934525 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= 17020 NPrTT= 85618 LenC2= 13567 LenP2D= 41363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.77D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 257 257 257 257 257 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1074.77813409095 -1074.94092259590 -0.162788504948 -1075.04442808254 -0.103505486638 -1074.06586671513 0.978561367408 -1075.24203459491 -1.176167879784 -1075.29660335611 -0.054568761196 -1075.32109366380 -0.024490307692 -1075.32226156298 -0.001167899180 -1075.32228127186 -0.000019708877 -1075.32228526723 -0.000003995366 -1075.32220688675 0.000078380472 -1075.32220701378 -0.000000127027 -1075.32220715937 -0.000000145592 -1075.32220743108 -0.000000271706 -1075.32220743508 -0.000000004001 -1075.32220743545 -0.000000000372 -1075.32220743566 -0.000000000205 -1075.32220743564 0.000000000016 -1075.32220744 18 1.070159154634e+03 -6.274285924267e+03 2.248428520092e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680146. IVT= 244318 IEndB= 244318 NGot= 939524096 MDV= 250017023 LenX= 250017023 LenY= 249942598 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= 37128 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= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699449950. 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= 37128 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= 1.59D-14 1.00D-09 XBig12= 2.03D+02 4.20D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 1.44D+02 2.62D+00. 144 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 1.22D-01 3.94D-02. 144 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 1.79D-04 1.45D-03. 74 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 2.22D-08 1.15D-05. 4 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.93D-12 1.16D-07. 1 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 8.45D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 655 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.565 0.018 180.447 5.869 -0.207 152.517 311.610 -0.310 323.586 -5.450 -0.872 262.891 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4247.900S 2017-06-14T02:47:41.000+02:00 -18.81366 -18.81338 -18.77220 -18.77181 -18.76165 -18.76157 -10.03630 -10.03599 -9.97203 -9.97195 -9.96291 -9.96282 -9.90168 -9.90155 -9.90100 -9.90086 -9.89839 -9.89822 -9.89681 -9.89652 -9.89633 -9.89618 -1.01907 -1.01700 -0.95264 -0.94601 -0.93289 -0.92179 -0.76454 -0.76332 -0.71567 -0.68948 -0.67774 -0.67738 -0.67282 -0.62377 -0.57259 -0.56233 -0.55690 -0.55495 -0.52143 -0.50970 -0.50567 -0.50521 -0.48576 -0.46617 -0.45051 -0.44264 -0.43567 -0.43385 -0.41983 -0.40709 -0.40311 -0.40157 -0.39840 -0.39314 -0.39053 -0.37457 -0.37305 -0.36159 -0.36088 -0.35083 -0.34494 -0.34124 -0.34007 -0.33307 -0.32601 -0.30741 -0.30723 -0.30467 -0.30371 -0.29591 -0.29163 -0.28408 -0.28260 -0.28112 -0.28016 -0.27687 -0.27632 -0.25761 -0.25626 -0.24835 -0.24054 -0.23586 -0.21508 -0.06390 -0.04100 0.03383 0.04171 0.04723 0.07800 0.08747 0.09207 0.09995 0.10034 0.10582 0.10602 0.10754 0.10867 0.11476 0.11531 0.12238 0.12457 0.12946 0.13250 0.13953 0.13993 0.15901 0.16352 0.16433 0.16673 0.17299 0.17488 0.17752 0.17814 0.18380 0.18489 0.18839 0.19031 0.19232 0.19676 0.19687 0.20642 0.20672 0.20683 0.21038 0.21755 0.21910 0.22274 0.22291 0.23370 0.23893 0.25409 0.26022 0.27158 0.27887 0.28757 0.29267 0.29379 0.29511 0.29705 0.29910 0.30201 0.30880 0.31875 0.32165 0.34086 0.34361 0.35009 0.35169 0.35803 0.36215 0.36331 0.36551 0.38242 0.38982 0.39448 0.40543 0.40937 0.41321 0.41880 0.42701 0.43725 0.44324 0.44667 0.46517 0.46933 0.46958 0.47320 0.48686 0.49495 0.49832 0.50635 0.50871 0.51887 0.52498 0.53382 0.55863 0.56806 0.60017 0.60081 0.63615 0.65632 0.67341 0.68374 0.69145 0.69249 0.70909 0.72295 0.74886 0.76960 0.79262 0.79385 0.79684 0.81779 0.83638 0.84464 0.85017 0.85507 0.88417 0.88642 0.89168 0.91591 0.93072 0.95228 0.95347 0.95501 0.95982 0.96386 0.96691 0.98028 0.98301 0.99837 1.01123 1.02720 1.03684 1.04109 1.05800 1.07157 1.09514 1.10212 1.10646 1.10673 1.11845 1.13429 1.13791 1.14120 1.16850 1.17261 1.17942 1.18059 1.19379 1.20443 1.21339 1.23149 1.23819 1.27069 1.29661 1.34323 1.38376 1.38606 1.42578 1.44116 1.44326 1.63889 1.68020 1.70606 1.74295 1.80612 1.81080 22.34439 22.45055 22.45565 22.47401 22.56145 22.56847 22.58949 22.59553 22.59914 22.62538 22.64725 22.64791 22.66068 22.66142 22.67905 22.67951 41.49749 41.50298 41.52342 41.53416 41.54783 41.56001 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 O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.275857 -0.275766 -0.453170 -0.454396 -0.247121 -0.247838 0.049139 0.049982 -0.447468 -0.430137 -0.430195 -0.447193 -0.397459 -0.401004 -0.401036 -0.397455 -0.388903 -0.389029 -0.198705 -0.197899 0.230224 0.229739 0.233199 0.233063 0.208192 0.215195 0.245766 0.205423 0.245091 0.205408 0.215116 0.208212 0.208052 0.198495 0.210008 0.200038 0.210065 0.200151 0.198484 0.208132 0.205387 0.192367 0.205406 0.192558 0.266003 0.265240 0.373100 0.373399 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 O O O O O O C C C C C C C C C C C C C C C C -0.275857 -0.275766 -0.080071 -0.080997 -0.247121 -0.247838 0.282338 0.283046 -0.024081 0.021051 0.020305 -0.023865 0.009087 0.009042 0.009179 0.009161 0.008851 0.008935 0.067298 0.067341 0.230224 0.229739 0.00000 -1.18982062e-02 1.65441879e+00 2.07419812e-03 2.37564609e+02 1.79824153e-02 1.80447197e+02 5.86930685e+00 -2.07494017e-01 1.52516659e+02 -2.3805 -0.0005 0.0004 0.0007 6.8375 9.7727 19.8426 26.4147 27.1149 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5849 26.1060 27.0811 35.0447 45.0944 74.6147 75.7140 76.9651 91.3714 115.3932 125.5406 192.2822 201.2432 209.8122 219.0962 220.7954 236.4863 260.6403 296.3536 315.0571 324.3616 331.4064 335.1283 345.6945 353.3853 430.6355 433.6066 437.9671 439.9512 446.5501 470.3774 478.2845 545.4875 570.7795 576.4954 576.8861 673.7010 753.4417 785.7814 786.8923 789.2972 790.3398 791.8067 837.9955 839.8529 846.8442 871.0287 876.4622 878.1689 894.6288 894.7566 902.8022 917.8417 923.4924 927.7229 977.7674 994.0947 995.6698 1026.9858 1045.2483 1045.7131 1048.0871 1055.8088 1055.9980 1084.4725 1084.6780 1110.3784 1110.7142 1151.6222 1151.9757 1162.0447 1189.4433 1200.3114 1201.2149 1213.4702 1241.7560 1241.9856 1248.9567 1254.8412 1254.9447 1261.0597 1263.5677 1264.3313 1303.7067 1304.4021 1311.3488 1312.0623 1313.1605 1332.3181 1332.4193 1338.5611 1338.8509 1340.3349 1340.4537 1352.0372 1352.2184 1362.3831 1364.3147 1371.8719 1385.9990 1463.6669 1463.9564 1466.5296 1466.5801 1468.6297 1469.1105 1473.8784 1474.1542 1482.8725 1483.1903 1620.7573 1621.1670 2972.6473 2972.9537 2973.9153 2973.9328 2975.2402 2975.3440 2989.7556 2989.8604 2993.7230 2993.9946 3013.8021 3013.9678 3036.3793 3036.5524 3037.8705 3038.9945 3039.0551 3047.2137 3047.2414 3048.4410 3058.0256 3058.1722 3068.9063 3069.4659 3467.8007 3472.8197 4.3081 3.4491 3.1921 4.8480 5.6248 6.8752 6.4646 5.0884 4.1394 4.3613 5.1310 3.9616 3.8968 6.4207 1.8347 1.8779 3.4272 1.8023 4.1216 2.4113 3.7455 2.2962 3.0247 3.7870 3.4276 2.0777 3.0111 1.7356 2.9062 2.0823 2.0424 1.9577 4.1508 2.9737 4.9794 4.2988 5.6453 7.6041 1.7981 1.6154 3.5166 2.2359 2.0567 2.6535 2.6962 4.4792 3.5024 1.9036 1.9077 1.6585 1.6404 2.6409 2.2932 1.7599 2.3336 3.1918 2.6391 2.6735 4.8134 1.9815 1.8864 3.9656 1.0988 1.1009 1.2763 1.2721 2.7330 2.7376 2.2703 2.2953 2.0407 2.9636 1.5049 1.5079 1.7498 1.3087 1.3073 1.4408 1.2740 1.2743 1.3658 1.3123 1.3467 1.1979 1.1918 1.3316 1.3138 1.3754 1.3499 1.3492 1.4554 1.4635 1.4757 1.4740 1.5527 1.5539 1.3487 1.4554 1.3780 1.4905 1.0876 1.0871 1.0896 1.0896 1.0910 1.0912 1.0826 1.0826 1.0975 1.0975 10.4386 10.4633 1.0663 1.0670 1.0615 1.0617 1.0619 1.0624 1.0616 1.0616 1.0642 1.0644 1.0831 1.0832 1.0958 1.0957 1.0836 1.0980 1.0979 1.1010 1.1010 1.0852 1.1025 1.1025 1.1025 1.1024 1.0650 1.0648 0.0010 0.0014 0.0014 0.0035 0.0067 0.0226 0.0218 0.0178 0.0204 0.0342 0.0476 0.0863 0.0930 0.1665 0.0519 0.0539 0.1129 0.0721 0.2133 0.1410 0.2322 0.1486 0.2002 0.2666 0.2522 0.2270 0.3336 0.1961 0.3314 0.2446 0.2662 0.2639 0.7277 0.5708 0.9750 0.8429 1.5096 2.5433 0.6541 0.5893 1.2908 0.8229 0.7597 1.0979 1.1205 1.8926 1.5656 0.8616 0.8668 0.7821 0.7738 1.2682 1.1382 0.8843 1.1833 1.7978 1.5366 1.5616 2.9911 1.2755 1.2154 2.5666 0.7216 0.7233 0.8844 0.8818 1.9853 1.9899 1.7740 1.7946 1.6236 2.4704 1.2775 1.2820 1.5181 1.1889 1.1881 1.3242 1.1819 1.1824 1.2797 1.2345 1.2683 1.1996 1.1947 1.3492 1.3326 1.3974 1.4118 1.4113 1.5364 1.5456 1.5620 1.5605 1.6723 1.6740 1.4749 1.5961 1.5280 1.6869 1.3728 1.3727 1.3807 1.3808 1.3864 1.3876 1.3857 1.3861 1.4219 1.4225 16.1559 16.2022 5.5515 5.5564 5.5312 5.5323 5.5385 5.5412 5.5909 5.5914 5.6195 5.6214 5.7962 5.7972 5.9522 5.9527 5.8919 5.9747 5.9745 6.0233 6.0235 5.9417 6.0744 6.0748 6.1180 6.1197 7.5456 7.5661 0.3884 1.2868 0.1739 0.2945 0.1695 0.7496 9.2690 4.1169 0.0434 4.3397 0.5737 2.1460 1.5062 0.3085 4.0298 0.0662 62.0407 75.2626 7.7809 68.3308 2.0994 0.9323 7.5842 30.7050 58.9769 6.4439 2.7560 6.9618 4.4725 7.4327 1.6736 0.1643 20.1012 2.0740 18.1412 9.3309 12.3527 5.0642 6.0511 0.5125 1.1546 9.3783 1.1981 43.7243 7.0415 8.6046 21.1362 2.0707 8.0031 16.0375 18.6946 8.6989 33.1098 0.2874 15.4234 1.0261 85.8443 32.5609 223.4013 11.9375 4.4027 165.4366 0.3495 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