Gaussian 09 GINC-KIMIK2065 CBGUSER 000236366 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1699999999999 0 1 AuxInfo=1/0/N:17,18,11,12,13,14,9,10,7,8,3,4,15,16,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.2,14.2/rA:48OOCCCCCCCCCCCCC2C2CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s3;s4;s7;s8;s5;s6;s9;s10;s5;s6s15;s13;s14;s3;s3;s4;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s1;s2;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10304.inp" -scrdir="/scratch/" chk=000236366.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 000236366 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 17 17 17 18 18 18 5 41 6 42 5 7 19 20 6 8 21 22 11 15 12 16 9 23 24 10 25 26 13 27 28 14 29 30 31 32 33 34 35 36 17 37 38 18 39 40 16 43 44 45 46 47 48 1.4496 0.9754 1.4478 0.9755 1.5476 1.5331 1.1057 1.1076 1.5444 1.5335 1.1061 1.1095 1.5334 1.4584 1.5336 1.4614 1.5324 1.109 1.1183 1.5329 1.1097 1.1164 1.5345 1.1071 1.1068 1.5344 1.1074 1.1068 1.0955 1.0938 1.0991 1.0967 1.0954 1.0963 1.5261 1.1071 1.1187 1.5263 1.118 1.1072 1.2048 1.0959 1.0959 1.0959 1.0958 1.0956 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 5 5 5 7 7 19 6 6 6 8 8 21 1 1 1 3 3 11 2 2 2 4 4 12 3 3 3 9 9 23 4 4 4 10 10 25 7 7 7 13 13 27 8 8 8 14 14 29 5 5 5 31 31 32 6 6 6 34 34 35 9 9 9 17 17 37 10 10 10 18 18 39 13 13 13 43 43 44 14 14 14 46 46 47 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 17 17 17 17 17 17 18 18 18 18 18 18 41 42 7 19 20 19 20 20 8 21 22 21 22 22 3 11 15 11 15 15 4 12 16 12 16 16 9 23 24 23 24 24 10 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 17 37 38 37 38 38 18 39 40 39 40 40 43 44 45 44 45 45 46 47 48 47 48 48 110.5572 111.1258 112.0368 109.5691 109.2266 110.1581 109.9299 105.7211 112.6275 109.2859 108.0379 110.3519 109.5751 106.7663 109.9626 108.3259 104.0948 111.5992 110.9851 111.5729 103.8676 108.7055 109.2007 112.2283 111.8927 110.6563 111.591 109.5538 109.8203 110.5215 110.0121 105.1447 111.3462 109.0056 110.2207 110.4017 109.9955 105.7163 111.3421 110.0804 110.0897 109.6915 109.7533 105.7311 111.4321 109.8863 110.1126 109.7232 109.7879 105.7416 111.7777 112.1266 110.1933 107.84 107.4647 107.2149 110.7148 111.8587 111.5801 107.4323 108.0382 107.0086 111.8507 110.0302 109.6585 109.8774 109.562 105.6747 111.841 109.7414 109.9354 109.5581 109.8467 105.7354 111.6505 111.6503 111.133 107.4007 107.3835 107.3915 111.6409 111.1866 111.5602 107.4689 107.3518 107.4049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A87 A88 A89 A90 5 6 5 6 15 16 15 16 16 15 16 15 13 14 13 14 -1 -1 -2 -2 177.0395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.8868 180.0789 180.18 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 41 41 41 42 42 42 7 7 7 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 6 6 6 21 21 21 22 22 22 1 1 1 3 3 3 11 11 11 1 1 1 3 3 3 15 15 15 2 2 2 4 4 4 16 16 16 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 5 5 5 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 11 15 4 12 16 1 11 15 1 11 15 1 11 15 9 23 24 9 23 24 9 23 24 2 12 16 2 12 16 2 12 16 10 25 26 10 25 26 10 25 26 2 4 12 2 4 12 2 4 12 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 17 37 38 17 37 38 17 37 38 18 39 40 18 39 40 18 39 40 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 51.182 -71.0179 170.1321 -176.5778 63.754 -57.0621 60.1338 -179.6283 -54.5004 -62.4443 57.7936 -177.0785 -177.8184 -57.5805 67.5474 -173.3761 -50.6485 64.3577 -51.1332 71.5945 -173.3993 64.9788 -172.2936 -57.2873 67.9393 -174.8191 -49.7249 -169.0331 -51.7915 73.3028 -53.2243 64.0173 -170.8884 -175.9697 -53.9328 61.6731 61.6004 -176.3627 -60.7568 -55.6871 66.3499 -178.0443 170.4769 -76.5479 49.0897 -72.462 40.5132 166.1508 52.4442 165.4195 -68.9429 -169.3316 69.4315 -49.9061 69.4742 -51.7627 -171.1003 -55.3263 -176.5632 64.0992 54.0641 -65.7244 174.4341 -60.2496 179.962 60.1204 173.9795 54.1911 -65.6505 -177.2908 -55.4194 60.753 60.5367 -177.5919 -61.4194 -55.135 66.7364 -177.0911 -178.2535 59.908 -56.1768 60.5213 -61.3172 -177.402 -55.7665 -177.605 66.3102 -178.8029 -56.3841 59.4397 59.1004 -178.4808 -62.6569 -56.6521 65.7667 -178.4094 -178.7973 59.3994 -56.4913 -56.8644 -178.6677 65.4417 58.9387 -62.8647 -178.7553 -59.6156 60.632 -179.4868 177.8784 -61.874 58.0072 62.1972 -177.5552 -57.674 -59.5795 -179.5892 60.5369 62.3292 -57.6805 -177.5544 178.0637 58.0541 -61.8199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 288 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= 14196 NPrTT= 69846 LenC2= 12760 LenP2D= 39594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.30D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00283 0.00302 0.00303 0.00314 0.00319 0.00325 0.00332 0.00345 0.00376 0.00418 0.00421 0.00505 0.00552 0.01064 0.02596 0.03448 0.03459 0.03464 0.03479 0.03482 0.03507 0.03603 0.03624 0.03891 0.04331 0.04699 0.04761 0.04786 0.04788 0.04802 0.04815 0.04819 0.04824 0.04833 0.05441 0.05487 0.05494 0.05540 0.05558 0.05565 0.05569 0.05661 0.05709 0.06152 0.06663 0.06781 0.07098 0.08310 0.08352 0.08375 0.08407 0.08418 0.08430 0.08602 0.08728 0.11585 0.12210 0.12234 0.12252 0.12267 0.12271 0.12306 0.12420 0.12744 0.14485 0.15846 0.15982 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16028 0.16053 0.16065 0.16184 0.16424 0.16860 0.17125 0.18211 0.20889 0.21795 0.21899 0.21905 0.21910 0.22057 0.22344 0.22611 0.24821 0.28182 0.28673 0.29019 0.29076 0.29121 0.29160 0.29192 0.29257 0.29420 0.29776 0.29935 0.31148 0.31465 0.31721 0.31775 0.31960 0.32692 0.32723 0.32784 0.32878 0.32900 0.32907 0.32911 0.32928 0.32948 0.32976 0.33037 0.33247 0.33811 0.34036 0.34116 0.34122 0.34141 0.34141 0.34147 0.34170 0.34174 0.34209 0.34378 0.34574 0.35504 0.37027 0.39164 0.51040 0.52437 0.64522 1.12948 RFO step: Lambda=-1.80728765D-07. 1 2 3 0.00266412 0.00000273 0.00000000 0.00000075 0.00000009 0.00000009 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 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 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 2.82797 1.87802 2.82510 1.87483 2.94639 2.91316 2.10091 2.09435 2.93142 2.91289 2.09325 2.09398 2.93061 2.79417 2.92712 2.80454 2.91909 2.09304 2.09351 2.91951 2.09032 2.09523 2.92161 2.09900 2.09921 2.92131 2.09840 2.09922 2.08674 2.09233 2.08395 2.08652 2.08860 2.08680 2.91727 2.09585 2.09760 2.91772 2.09819 2.09580 2.33127 2.09112 2.09131 2.08931 2.09125 2.08960 2.09108 1.86677 1.88592 1.99861 1.87939 1.89140 1.91631 1.91150 1.86148 2.00097 1.88662 1.86218 1.91744 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0.00076 0.00035 0.00037 0.00045 0.00053 0.00055 0.00063 0.00044 0.00046 0.00053 0.00042 0.00049 0.00038 0.00037 0.00044 0.00032 0.00029 0.00037 0.00025 0.00057 0.00054 0.00058 0.00049 0.00046 0.00050 0.00046 0.00044 0.00048 0.00015 0.00018 0.00014 0.00012 0.00015 0.00011 0.00015 0.00018 0.00014 0.00011 0.00008 0.00011 0.00014 0.00011 0.00014 0.00011 0.00007 0.00010 -0.00012 -0.00014 -0.00013 -0.00016 -0.00019 -0.00018 -0.00012 -0.00015 -0.00014 2.82739 1.87802 2.82472 1.87483 2.94653 2.91314 2.10094 2.09429 2.93158 2.91287 2.09324 2.09398 2.93078 2.79427 2.92721 2.80468 2.91908 2.09304 2.09348 2.91952 2.09027 2.09522 2.92161 2.09900 2.09921 2.92131 2.09839 2.09921 2.08671 2.09232 2.08391 2.08649 2.08859 2.08678 2.91727 2.09585 2.09760 2.91772 2.09819 2.09580 2.33126 2.09111 2.09130 2.08928 2.09124 2.08958 2.09107 1.86690 1.88601 1.99838 1.87947 1.89126 1.91630 1.91172 1.86157 2.00077 1.88647 1.86246 1.91745 1.91595 1.87615 1.91417 1.90276 1.84373 1.93378 1.94431 1.92264 1.82358 1.90703 1.91698 1.93603 1.95840 1.91927 1.96768 1.90739 1.90213 1.92109 1.90629 1.85580 1.96359 1.90192 1.90583 1.92224 1.90481 1.86266 1.97049 1.91222 1.91509 1.90318 1.90515 1.85402 1.97213 1.91204 1.91204 1.90613 1.90309 1.85470 1.94047 1.92197 1.91830 1.88647 1.89818 1.89758 1.90559 1.93708 1.93538 1.89903 1.90362 1.88248 1.97320 1.90556 1.90230 1.91349 1.91222 1.85318 1.97343 1.90263 1.90528 1.91128 1.91352 1.85384 1.93708 1.93755 1.94639 1.87789 1.88100 1.88112 1.93668 1.94738 1.93669 1.88155 1.87755 1.88120 3.14110 3.16044 3.17677 3.15488 1.06580 -1.05432 -3.12012 -3.06585 1.14468 -0.96200 1.04870 -3.13311 -0.98616 -1.08772 1.01365 -3.12259 -3.09515 -0.99378 1.15317 -3.09871 -0.95643 1.06483 -0.98242 1.15986 -3.10207 1.05627 -3.08464 -1.06338 1.09964 -3.13069 -0.97635 -3.03877 -0.98592 1.16842 -1.02542 1.02744 -3.10141 -3.12375 -0.98670 1.04178 1.03144 -3.11470 -1.08622 -1.02814 1.10891 3.13739 2.82692 -1.43240 0.73358 -1.37078 0.65308 2.81906 0.77220 2.79607 -1.32114 -3.06045 1.13232 -0.95779 1.11459 -0.97582 -3.06594 -1.04484 -3.13526 1.05781 0.99917 -1.09410 3.09706 -1.00210 -3.09536 1.09580 3.10444 1.01118 -1.08085 -3.08580 -0.96109 1.06808 1.06279 -3.09568 -1.06651 -0.96852 1.15620 -3.09782 -3.07606 1.07764 -0.95048 1.08157 -1.04791 -3.07603 -0.95782 -3.08730 1.16776 -3.13713 -1.00216 1.01506 1.01624 -3.13197 -1.11475 -1.00225 1.13273 -3.13324 -3.12838 1.02462 -0.99342 -0.99558 -3.12577 1.13938 1.02420 -1.10599 -3.12402 -1.04136 1.04633 -3.13887 3.11129 -1.08420 1.01378 1.08407 -3.11142 -1.01344 -1.03622 -3.13481 1.05020 1.08911 -1.00948 -3.10765 3.11661 1.01801 -1.08015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000022 0.009685 0.002663 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.258797e-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 1 1 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 17 17 17 18 18 18 5 41 6 42 5 7 19 20 6 8 21 22 11 15 12 16 9 23 24 10 25 26 13 27 28 14 29 30 31 32 33 34 35 36 17 37 38 18 39 40 16 43 44 45 46 47 48 1.4965 0.9938 1.495 0.9921 1.5592 1.5416 1.1118 1.1083 1.5512 1.5414 1.1077 1.1081 1.5508 1.4786 1.549 1.4841 1.5447 1.1076 1.1078 1.5449 1.1062 1.1087 1.5461 1.1107 1.1109 1.5459 1.1104 1.1109 1.1043 1.1072 1.1028 1.1041 1.1052 1.1043 1.5438 1.1091 1.11 1.544 1.1103 1.109 1.2337 1.1066 1.1067 1.1056 1.1066 1.1058 1.1066 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 6 5 5 5 7 7 19 6 6 6 8 8 21 1 1 1 3 3 11 2 2 2 4 4 12 3 3 3 9 9 23 4 4 4 10 10 25 7 7 7 13 13 27 8 8 8 14 14 29 5 5 5 31 31 32 6 6 6 34 34 35 9 9 9 17 17 37 10 10 10 18 18 39 13 13 13 43 43 44 14 14 14 46 46 47 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 17 17 17 17 17 17 18 18 18 18 18 18 41 42 7 19 20 19 20 20 8 21 22 21 22 22 3 11 15 11 15 15 4 12 16 12 16 16 9 23 24 23 24 24 10 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 17 37 38 37 38 38 18 39 40 39 40 40 43 44 45 44 45 45 46 47 48 47 48 48 106.9581 108.0552 114.5117 107.681 108.369 109.7967 109.521 106.6549 114.6473 108.0956 106.695 109.8613 109.7711 107.4954 109.6728 109.0164 105.6265 110.7983 111.4127 110.1618 104.4727 109.2662 109.8244 110.9262 112.2213 109.9714 112.7347 109.294 108.9833 110.0745 109.222 106.3233 112.4961 108.9752 109.205 110.1351 109.1408 106.7181 112.9091 109.5552 109.7273 109.043 109.1565 106.2275 113.0044 109.5477 109.5472 109.2136 109.0383 106.2649 111.1796 110.13 109.915 108.0847 108.7513 108.7186 109.1881 110.995 110.8875 108.8033 109.0632 107.854 113.0592 109.1804 108.9926 109.6344 109.5616 106.1782 113.0706 109.0141 109.1634 109.508 109.6371 106.2151 110.9875 111.0171 111.5215 107.5942 107.772 107.7762 110.9634 111.5787 110.9668 107.8024 107.5748 107.7828 -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 = -0.0001|-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 = -0.0001|-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|-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 = -0.0001|-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 A87 A88 A89 5 6 5 15 16 15 16 15 16 13 14 13 -1 -1 -2 179.9816 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 181.0851 181.993 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 41 41 41 42 42 42 7 7 7 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 6 6 6 21 21 21 22 22 22 1 1 1 3 3 3 11 11 11 1 1 1 3 3 3 15 15 15 2 2 2 4 4 4 16 16 16 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 37 37 37 38 38 38 10 10 10 39 39 39 40 40 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 5 5 5 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 11 15 4 12 16 1 11 15 1 11 15 1 11 15 9 23 24 9 23 24 9 23 24 2 12 16 2 12 16 2 12 16 10 25 26 10 25 26 10 25 26 2 4 12 2 4 12 2 4 12 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 17 37 38 17 37 38 17 37 38 18 39 40 18 39 40 18 39 40 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 61.032 -60.4395 -178.7963 -175.6712 65.5799 -55.1249 60.1009 -179.5044 -56.4807 -62.3134 58.0813 -178.895 -177.326 -56.9313 66.0924 -177.5828 -54.8316 60.9751 -56.3245 66.4267 -177.7667 60.4706 -176.7782 -60.9716 63.0217 -179.3629 -55.912 -174.0777 -56.4624 66.9885 -58.7248 58.8905 -177.6586 -178.9361 -56.4976 59.7271 59.1194 -178.442 -62.2174 -58.8831 63.5554 179.7801 161.8403 -82.2046 41.9025 -78.6753 37.2797 161.3869 44.1309 160.086 -75.8069 -175.2922 64.9331 -54.8247 63.9233 -55.8514 -175.6092 -59.8209 -179.5957 60.6465 57.2181 -62.7223 177.4136 -57.4334 -177.3739 62.7621 177.8332 57.8927 -61.9713 -176.8236 -55.0875 61.1708 60.8629 -177.401 -61.1426 -55.517 66.2191 -177.5225 -176.2694 61.7161 -54.4802 61.9486 -60.0659 -176.2622 -54.8959 -176.9104 66.8933 -179.777 -57.4508 58.1254 58.1985 -179.4753 -63.899 -57.4511 64.8751 -179.5487 -179.2515 58.6963 -56.9263 -57.0497 -179.1019 65.2755 58.6734 -63.3788 -179.0014 -59.6718 59.946 -179.8501 178.2559 -62.1263 58.0776 62.1065 -178.2757 -58.0718 -59.3644 -179.6035 60.18 62.4107 -57.8284 -178.045 178.5755 58.3364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1699999999999 AuxInfo=1/0/N:17,18,11,12,13,14,9,10,7,8,3,4,15,16,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.2,14.2/rA:48OOCCCCCCCCCCCCC2C2CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s3;s4;s7;s8;s5;s6;s9;s10;s5;s6s15;s13;s14;s3;s3;s4;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s1;s2;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.676739 0.000000 2.455220 5.355551 0.000000 5.288731 2.356449 5.207242 0.000000 1.449585 4.800286 1.547585 4.848646 0.000000 4.693961 1.447754 4.833333 1.544370 4.120483 0.000000 2.966483 5.415330 1.533145 4.633960 2.554606 4.723837 0.000000 5.318240 2.939680 4.578100 1.533478 4.688241 2.561045 3.816188 0.000000 4.327107 6.540726 2.535317 5.707877 3.913939 6.008576 1.532400 4.592990 0.000000 6.445328 4.273280 5.651171 2.532320 5.968739 3.917082 4.581295 1.532903 4.997714 0.000000 2.418731 5.370059 2.548193 5.967800 1.533364 4.949552 3.914818 5.899510 5.081126 7.279516 0.000000 5.214954 2.423191 5.940814 2.555148 4.929716 1.533557 5.911397 3.922942 7.297091 5.087345 5.582197 0.000000 5.299036 7.018373 3.898031 5.738332 5.086360 6.407832 2.532680 4.548693 1.534491 4.471404 6.408566 7.675908 0.000000 6.925043 5.282971 5.655859 3.897384 6.348925 5.095003 4.501212 2.534337 4.433799 1.534350 7.643363 6.416620 3.728363 0.000000 2.293029 3.426956 2.477624 3.518898 1.458424 2.665180 2.936500 3.611580 4.402845 5.018008 2.474411 3.535126 5.305013 5.668844 0.000000 3.327889 2.371317 3.503142 2.490715 2.662348 1.461352 3.638873 2.922160 5.046751 4.388109 3.549124 2.463427 5.708854 5.286978 1.204806 0.000000 6.656791 8.323723 5.070220 7.105778 6.408548 7.831005 3.893911 5.806693 2.535094 5.519366 7.616004 9.146234 1.526072 4.451322 6.733170 7.160317 0.000000 8.233251 6.620878 7.030400 5.067336 7.773932 6.414401 5.760868 3.895323 5.480233 2.535049 9.112938 7.622289 4.442211 1.526334 7.122046 6.715417 4.804469 0.000000 2.729494 6.432459 1.105677 6.283059 2.182614 5.900624 2.177476 5.635545 2.718878 6.621378 2.774328 6.935582 4.176655 6.501444 3.424591 4.529694 5.148580 7.799873 0.000000 3.404820 5.085537 1.107633 5.293926 2.179640 4.868179 2.176026 4.524943 2.825439 5.645263 2.768049 6.104598 4.217271 5.532861 2.790635 3.651989 5.248064 6.956759 1.764381 0.000000 5.096697 3.322607 5.390810 1.106134 4.965167 2.176474 4.662431 2.180581 5.777217 2.799437 6.202096 2.733342 5.670725 4.208552 3.737854 2.853113 7.083777 5.224162 6.399714 5.690860 0.000000 6.370050 2.511548 6.257074 1.109468 5.900283 2.162663 5.683103 2.173135 6.666724 2.741490 6.937030 2.811982 6.592043 4.183913 4.528557 3.419782 7.879744 5.166613 7.344467 6.255282 1.778337 0.000000 2.552244 5.861416 2.172241 4.790988 2.724700 4.927296 1.109030 4.218897 2.183971 4.885914 4.170430 5.910305 2.794608 4.982186 3.143129 3.847463 4.204376 6.120965 2.589861 3.088733 4.563136 5.871112 0.000000 3.406341 4.499577 2.182641 3.594669 2.841393 3.840137 1.118334 2.698372 2.184459 3.537347 4.246085 5.131602 2.747445 3.623208 2.636166 2.983847 4.183178 4.982958 3.100533 2.500141 3.724071 4.611509 1.768806 0.000000 5.766462 2.556962 4.705337 2.165940 4.883556 2.750837 4.197209 1.109686 4.870096 2.183383 5.897076 4.210701 5.007610 2.794990 3.818573 3.135392 6.143620 4.204540 5.772349 4.389246 3.089423 2.539879 4.819253 3.121796 0.000000 4.398718 3.423760 3.548394 2.186658 3.795554 2.833761 2.702785 1.116438 3.567747 2.183262 5.111661 4.220437 3.682817 2.753512 2.943685 2.608494 5.044780 4.187629 4.576889 3.617561 2.533816 3.102952 3.131586 1.586945 1.774544 0.000000 4.945855 6.443735 2.750416 5.913691 4.229723 6.155970 2.176914 4.662553 1.107123 5.108037 5.206296 7.550142 2.173768 4.370645 4.657859 5.249650 2.775726 5.466162 2.976256 2.587097 6.178171 6.798656 3.100665 2.567178 4.687974 3.745849 0.000000 4.425377 7.455396 2.792683 6.679978 4.188572 6.876211 2.176815 5.649217 1.106833 6.072104 5.199195 8.088195 2.174346 5.500294 4.977727 5.786141 2.757269 6.460379 2.518013 3.215431 6.681115 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5.568241 0.000000 5.550618 2.408416 5.441102 0.000000 1.496496 4.904905 1.559161 5.005092 0.000000 4.838429 1.494978 4.978653 1.551241 4.195890 0.000000 3.047334 5.808548 1.541580 5.043227 2.608033 5.020899 0.000000 5.809854 2.968364 5.034711 1.541436 5.044351 2.603215 4.478909 0.000000 4.449522 6.921465 2.569668 6.109824 3.979896 6.288339 1.544716 5.230550 0.000000 6.935257 4.355521 6.109930 2.566167 6.314953 3.971773 5.239930 1.544936 5.700543 0.000000 2.481314 5.325533 2.559909 6.028563 1.550810 4.934059 3.961716 6.128280 5.127983 7.519756 0.000000 5.243678 2.482417 6.012833 2.553829 4.936227 1.548964 6.114851 3.956938 7.502508 5.118295 5.531398 0.000000 5.450525 7.524773 3.951363 6.266473 5.183857 6.792878 2.575993 5.302012 1.546052 5.347234 6.488763 7.985744 0.000000 7.548724 5.378164 6.258822 3.949521 6.814859 5.179931 5.298372 2.577463 5.332645 1.545892 8.002405 6.482072 4.821984 0.000000 2.370204 3.524121 2.510100 3.608499 1.478613 2.717579 3.038007 3.852805 4.488078 5.227586 2.484353 3.546554 5.437397 5.958062 0.000000 3.449309 2.437703 3.580432 2.519962 2.711899 1.484099 3.820939 3.047068 5.198575 4.490556 3.549425 2.484383 5.929078 5.440761 1.233656 0.000000 6.844279 8.801491 5.146568 7.603605 6.523344 8.193477 3.957001 6.485990 2.577425 6.347050 7.704603 9.450671 1.543752 5.502363 6.864876 7.364191 0.000000 8.838401 6.758191 7.609372 5.143289 8.222946 6.517022 6.498704 3.958316 6.351830 2.577661 9.473792 7.694607 5.524387 1.543993 7.395199 6.867270 5.940192 0.000000 2.735611 6.615512 1.111752 6.534047 2.172533 6.032162 2.184805 6.130653 2.792301 7.152252 2.755014 6.979404 4.254494 7.211636 3.445244 4.596520 5.269533 8.505945 0.000000 3.445559 5.266281 1.108285 5.452287 2.179079 4.970489 2.178662 4.861704 2.819302 5.987851 2.755197 6.165159 4.237097 6.002661 2.796701 3.686241 5.274186 7.413530 1.780608 0.000000 5.279866 3.374017 5.490428 1.107702 5.026787 2.168128 4.905113 2.182481 6.020279 2.809069 6.211451 2.741150 6.033521 4.228985 3.730785 2.810672 7.431152 5.262553 6.530729 5.712391 0.000000 6.585250 2.580421 6.519542 1.108086 6.042061 2.149839 6.136876 2.181609 7.150951 2.805950 6.969430 2.739144 7.229887 4.265311 4.607126 3.440489 8.508864 5.284277 7.617544 6.470210 1.786858 0.000000 2.664729 6.323320 2.175212 5.323818 2.814601 5.320391 1.107588 4.993537 2.188015 5.666034 4.253276 6.198253 2.837590 5.875577 3.316246 4.122687 4.270088 6.963509 2.555269 3.090828 4.962175 6.420073 0.000000 3.437225 4.957571 2.171373 4.008301 2.857327 4.161041 1.107838 3.382729 2.177216 4.155866 4.272252 5.352111 2.782449 4.333399 2.707857 3.158628 4.230245 5.598486 3.094048 2.507964 3.918998 5.086150 1.773072 0.000000 6.321315 2.589351 5.307685 2.169892 5.341797 2.818931 4.987790 1.106152 5.651451 2.187909 6.208456 4.252405 5.878341 2.848439 4.160423 3.338296 6.949081 4.275335 6.398864 4.910893 3.089516 2.527833 5.663624 3.954731 0.000000 4.972244 3.392949 4.002851 2.174795 4.187019 2.848496 3.380757 1.108748 4.144810 2.177031 5.370903 4.266027 4.331189 2.778666 3.191387 2.710492 5.582426 4.230612 5.081376 3.883863 2.524786 3.093569 3.955434 2.289444 1.777216 0.000000 5.042299 6.735905 2.779405 6.187880 4.261875 6.338458 2.183688 5.135320 1.110743 5.645986 5.216465 7.679889 2.178219 5.102311 4.681955 5.315832 2.804267 6.186699 3.072292 2.572140 6.290775 7.177425 3.102886 2.551626 5.347961 4.096809 0.000000 4.576932 7.808775 2.829945 7.098262 4.272459 7.157310 2.185992 6.298136 1.110854 6.802288 5.257617 8.295303 2.179777 6.427801 5.081218 5.952429 2.800227 7.397393 2.595988 3.197688 6.967162 8.162727 2.532768 3.097069 6.705225 5.200367 1.776898 0.000000 7.814260 4.464539 7.093079 2.827053 7.181409 4.269383 6.305587 2.183546 6.798977 1.110424 8.307103 5.253496 6.442613 2.180058 5.980983 5.088092 7.391262 2.798051 8.159513 6.924445 3.184015 2.612241 6.721759 5.209295 2.523162 3.095096 6.700746 7.902864 0.000000 6.757410 4.944845 6.205510 2.770153 6.371502 4.241382 5.163443 2.183863 5.668670 1.110857 7.704247 5.193060 5.136758 2.178102 5.340398 4.673337 6.204550 2.808217 7.204142 6.277051 2.554166 3.089922 5.380439 4.122374 3.101963 2.555680 5.822589 6.730382 1.777080 0.000000 3.450590 4.954040 2.851712 5.993784 2.204953 4.872561 4.288230 5.958689 5.308799 7.396137 1.104258 5.632136 6.704700 7.793652 2.756546 3.616656 7.836977 9.307169 3.169296 2.594352 6.366070 6.871337 4.817491 4.470535 5.844261 5.267508 5.164829 5.528676 8.130534 7.737351 0.000000 2.773090 6.411506 2.771590 7.027586 2.193812 6.003517 4.230891 7.036244 5.203724 8.363692 1.107216 6.594611 6.639925 8.730360 3.442968 4.583691 7.740792 10.169110 2.502705 3.050096 7.150284 8.003178 4.452399 4.785023 7.138312 6.193720 5.328206 5.097508 9.211126 8.509699 1.790081 0.000000 2.685944 5.313891 3.516229 6.140447 2.187740 4.882148 4.782258 6.499968 6.070955 7.936581 1.102778 5.175296 7.352613 8.593502 2.743204 3.624436 8.642917 10.065313 3.744148 3.785273 6.289911 7.003276 4.923454 4.986762 6.601353 5.865639 6.226660 6.227403 8.641703 8.082400 1.793996 1.796035 0.000000 6.335714 2.696321 7.001876 2.764221 5.997215 2.177763 7.025067 4.219909 8.346356 5.197971 6.573192 1.104141 8.723717 6.634252 4.573714 3.433722 10.152043 7.736096 8.001945 7.082918 3.045681 2.486284 7.140059 6.178131 4.430578 4.774120 8.474978 9.199437 5.096857 5.318051 6.591239 7.651123 6.214738 0.000000 5.177933 2.768863 6.101907 3.520825 4.851847 2.201729 6.462968 4.791395 7.901985 6.074810 5.147848 1.105242 8.559571 7.361592 3.596018 2.737141 10.029412 8.647805 6.986773 6.234153 3.772120 3.740626 6.557911 5.829830 4.947268 4.986325 8.051557 8.606805 6.241766 6.209051 5.235376 6.206117 4.619351 1.796488 0.000000 4.910201 3.449497 6.014996 2.833567 4.913011 2.199646 5.969397 4.272293 7.398714 5.277554 5.679008 1.104287 7.783458 6.676477 3.638486 2.767303 9.290914 7.801512 6.928111 6.356077 2.565159 3.146040 5.858474 5.263830 4.807417 4.461145 7.732473 8.145869 5.499386 5.117724 5.979095 6.669922 5.300915 1.798623 1.785890 0.000000 5.258541 7.913564 4.250863 6.463796 5.301978 6.999243 2.797657 5.708217 2.178767 5.717429 6.690100 8.033929 1.109076 5.398780 5.596482 6.117985 2.182621 6.006051 4.478731 4.781062 6.045735 7.439190 2.605625 3.085978 6.432179 4.760500 3.092747 2.537796 6.803546 5.300842 7.072653 6.809427 7.463559 8.796736 8.622607 7.681413 0.000000 5.673196 6.866553 4.218498 5.462249 5.297318 6.170737 2.800368 4.405192 2.177012 4.292448 6.659490 7.408647 1.110000 3.736222 5.243912 5.510086 2.182370 4.442433 4.768968 4.387091 5.267377 6.356350 3.168771 2.547886 5.011933 3.534701 2.527037 3.092984 5.374686 4.104441 6.792973 6.983513 7.465912 8.048540 8.078837 7.254269 1.774308 0.000000 6.901956 5.625301 5.463611 4.218540 6.197248 5.293063 4.402859 2.807156 4.280760 2.177387 7.435003 6.651008 3.730053 1.110317 5.541092 5.246200 4.416777 2.182126 6.344194 5.256145 4.382648 4.779655 5.003018 3.539021 3.191619 2.549595 4.081610 5.362164 3.093452 2.523816 7.284887 8.064348 8.115307 6.976495 7.468733 6.765554 4.369504 2.659129 0.000000 7.922832 5.193952 6.431273 4.250317 7.006791 5.304309 5.680189 2.795093 5.673453 2.178385 8.035452 6.691066 5.373965 1.109048 6.142376 5.602946 5.956377 2.182847 7.388395 5.988474 4.774914 4.484570 6.408072 4.742515 2.614516 3.072897 5.234992 6.755648 2.540752 3.092468 7.676567 8.778108 8.651733 6.805381 7.486199 7.053481 6.095097 4.358767 1.774968 0.000000 0.993805 6.731939 2.655020 6.501123 2.023540 5.796748 3.329914 6.658772 4.518988 7.748389 2.632471 6.217113 5.607277 8.242023 3.226546 4.375134 6.884439 9.510182 2.466375 3.641771 6.232294 7.550079 2.901391 3.976560 7.141143 5.755152 5.144250 4.401493 8.671107 7.566238 3.662918 2.502765 2.935431 7.313573 6.094415 5.885171 5.384212 6.009429 7.510261 8.604534 0.000000 5.729939 0.992118 5.559459 3.281475 4.744159 2.034364 6.052523 3.845911 7.220405 5.292322 4.881202 2.690716 7.992367 6.245914 3.480041 2.578679 9.276873 7.669047 6.531756 5.228765 4.144622 3.509278 6.570480 5.334485 3.434957 4.097075 7.015457 8.017961 5.448334 5.861860 4.442328 5.970454 4.761527 3.031017 2.561509 3.702722 8.382650 7.437594 6.406243 6.013998 6.569761 0.000000 7.278212 8.686607 5.293869 7.690104 6.737031 8.261288 4.282561 6.431938 2.843776 6.311658 7.803773 9.620751 2.198036 5.288337 7.028776 7.480334 1.106574 5.761242 5.462381 5.187511 7.673427 8.552513 4.833875 4.467005 6.728762 5.572720 2.617492 3.159674 7.312741 6.356329 7.781040 7.865174 8.792195 10.284645 10.179012 9.585933 3.108840 2.548418 4.235005 5.551878 7.344903 9.151129 0.000000 6.959252 9.542426 5.321316 8.436858 6.742237 8.902563 4.282204 7.392549 2.846411 7.362498 7.831578 10.114660 2.198487 6.577299 7.298793 7.943111 1.106674 7.045581 5.210640 5.528181 8.231927 9.391645 4.483989 4.797747 7.851890 6.426859 3.171420 2.616012 8.426401 7.193116 8.029382 7.711459 8.791717 10.885278 10.620004 9.916627 2.549669 3.109334 5.481054 7.007227 6.840915 9.940762 1.785937 0.000000 7.609929 9.357440 6.084973 7.941268 7.379442 8.700734 4.774381 6.823009 3.540511 6.438141 8.641882 9.921250 2.204050 5.532592 7.603903 7.997010 1.105616 5.684103 6.266801 6.252346 7.693091 8.776736 4.963763 4.909314 7.356788 6.023608 3.819048 3.818035 7.427721 6.190591 8.800348 8.726065 9.537349 10.554233 10.586976 9.708237 2.530728 2.530024 4.520594 6.097011 7.700247 9.915549 1.787108 1.787238 0.000000 8.736810 7.187182 7.718094 5.286706 8.302479 6.723496 6.468045 4.284326 6.346552 2.841371 9.656318 7.784313 5.339772 2.197994 7.513377 7.027103 5.796160 1.106641 8.579715 7.678637 5.171605 5.476438 6.765403 5.606814 4.838409 4.473211 6.368827 7.353230 3.151398 2.618824 9.614406 10.323633 10.218002 7.855465 8.782393 7.735146 5.631829 4.281460 2.549659 3.108922 9.398097 8.107769 5.815410 6.877264 5.405071 0.000000 9.397175 7.536816 7.941211 6.083051 8.726099 7.375803 6.826008 4.776775 6.431857 3.541251 9.943102 8.634164 5.541161 2.205099 8.027067 7.606919 5.669091 1.105771 8.760855 7.676377 6.241865 6.281140 7.358408 6.032632 4.974496 4.908177 6.165539 7.419882 3.818171 3.821250 9.731155 10.563976 10.621829 8.722207 9.545723 8.767116 6.128098 4.538314 2.528986 2.533552 9.993896 8.404869 5.357874 6.765777 5.350228 1.787633 0.000000 9.571292 6.857557 8.435493 5.318548 8.928707 6.737913 7.402666 4.280816 7.362358 2.847740 10.130492 7.825396 6.598945 2.197970 7.972988 7.303065 7.043495 1.106553 9.382844 8.200221 5.516710 5.226691 7.868892 6.440350 4.479912 4.795575 7.165127 8.427851 2.615236 3.179916 9.917642 10.894880 10.654256 7.710322 8.803525 7.996626 7.062064 5.505904 3.108701 2.547496 10.300892 7.804051 6.835263 8.149322 6.782396 1.785672 1.787339 0.000000 0.2979492 0.2770990 0.1554125 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= 238 238 238 238 238 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 69846 LenC2= 12537 LenP2D= 38447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.55D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 235 235 235 235 235 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -776.471954515157 -776.633200252496 -0.161245737339 -776.988075528405 -0.354875275909 -776.999197685052 -0.011122156647 -777.006094177193 -0.006896492141 -777.006228237116 -0.000134059923 -777.006285531321 -0.000057294206 -777.006290688962 -0.000005157640 -777.006207294482 0.000083394480 -777.006209058657 -0.000001764175 -777.006208846775 0.000000211882 -777.006209133599 -0.000000286825 -777.006209142762 -0.000000009162 -777.006209143171 -0.000000000409 -777.006209143208 -0.000000000037 -777.006209143 15 7.736540939040e+02 -4.613678008616e+03 1.660381790674e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194326 IEndB= 194326 NGot= 402653184 MDV= 402533339 LenX= 402533339 LenY= 402475298 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. -8.18816266e-01 1.27267312e-01 1.51329411e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009182988 0.004747247 -0.025298445 0.014000412 -0.010725762 0.023344916 0.005275845 -0.000607777 0.004341599 -0.000170111 0.000109401 -0.003036023 -0.010117828 0.001510093 0.009618707 0.007204475 0.004250499 -0.010064443 0.001991918 0.000306582 0.000930835 -0.000628650 0.001357934 0.001136834 0.004218679 0.000914221 -0.002338209 -0.003372811 0.000524663 0.002785993 0.002095667 0.008898624 0.005411903 0.003234724 0.003001336 -0.007372312 0.003011853 -0.000749936 0.000594318 -0.002419600 -0.000921130 -0.000614163 -0.039673243 -0.002159360 -0.000208311 0.038845882 0.002228467 0.000628304 0.002675525 -0.005370986 -0.001882481 -0.001492080 -0.005554277 0.001821893 -0.003397827 0.001505704 -0.002665798 0.001028086 0.000197726 0.000175508 -0.001640505 0.000102414 -0.000842710 -0.001539053 0.002108675 0.000833981 -0.001399665 -0.000781847 0.000462319 -0.012303589 -0.001145212 -0.000987649 0.001335419 -0.000464564 -0.001504843 0.011240689 0.000633393 0.000692002 0.001055600 -0.000447814 0.002081104 -0.002126883 -0.000285862 -0.001726785 0.001399580 -0.000025513 0.001535757 -0.000982713 -0.000552095 -0.002430904 0.001134495 -0.000713107 0.006391658 -0.007735298 -0.004369717 -0.001436469 0.002325282 0.001937127 -0.002128003 0.005158372 -0.002535416 0.002080233 -0.004445284 0.004863882 0.003063485 -0.001393992 -0.001030020 -0.005534406 -0.000962763 0.001008573 -0.001206065 -0.012354327 -0.000312193 -0.004317697 0.011808726 0.001594812 0.004376716 0.000717430 0.001109102 0.001160734 -0.014400781 -0.003722458 -0.001172089 -0.006807014 0.011135339 0.003423716 0.000046415 -0.000290688 0.006924375 -0.006580337 -0.000062482 -0.002504870 0.003289908 -0.005604329 -0.002527021 0.000129801 -0.000187836 -0.007041906 -0.002666115 -0.006345390 0.002393997 0.006202699 0.000919956 0.002630720 0.039673243 0.007020818 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -777.026050233249 -777.026056445581 -0.000006212333 -777.026056116611 0.000000328971 -777.026056564447 -0.000000447836 -777.026056565552 -0.000000001105 -777.026056569358 -0.000000003806 -777.026056569401 -0.000000000043 -777.026056569397 0.000000000004 -777.026056569 8 7.727815746345e+02 -4.520078974936e+03 1.614090704980e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194326 IEndB= 194326 NGot= 402653184 MDV= 402533339 LenX= 402533339 LenY= 402475298 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.758653 -18.756266 -9.982464 -9.977504 -9.904082 -9.902165 -9.899545 -9.895294 -9.888848 -9.887664 -9.885774 -9.885130 -9.882606 -9.882010 -9.879021 -9.877316 -9.875159 -9.874134 -0.926211 -0.923299 -0.739522 -0.729544 -0.710839 -0.703300 -0.670130 -0.661140 -0.650392 -0.610382 -0.605395 -0.575761 -0.550049 -0.534766 -0.520175 -0.509932 -0.504148 -0.475731 -0.446104 -0.424477 -0.412916 -0.409151 -0.399245 -0.395111 -0.392735 -0.377808 -0.369005 -0.366847 -0.362779 -0.359841 -0.348303 -0.345220 -0.338265 -0.334925 -0.328365 -0.325836 -0.320224 -0.309146 -0.299949 -0.293201 -0.290483 -0.283909 -0.279633 -0.276965 -0.274178 -0.272425 -0.270961 -0.264155 -0.263089 -0.238633 -0.229363 -0.219238 -0.213229 -0.013585 0.013683 0.046267 0.054635 0.066405 0.087951 0.096933 0.098088 0.106504 0.109153 0.113940 0.116919 0.119262 0.123271 0.126501 0.128793 0.136523 0.143365 0.148304 0.151145 0.151691 0.163478 0.165239 0.168881 0.171499 0.174112 0.178847 0.180300 0.184405 0.186730 0.189077 0.194711 0.196875 0.197650 0.201738 0.206255 0.207134 0.215395 0.216239 0.221522 0.223405 0.231012 0.236871 0.244397 0.249549 0.254037 0.255587 0.257988 0.263211 0.271976 0.275467 0.278147 0.282653 0.290692 0.301495 0.308174 0.315564 0.322220 0.324939 0.329102 0.339207 0.345213 0.349108 0.352053 0.357054 0.371308 0.377692 0.386295 0.390311 0.396873 0.399043 0.415576 0.422169 0.425621 0.435893 0.439001 0.463648 0.470990 0.472023 0.478553 0.493735 0.501810 0.509968 0.513937 0.527965 0.539986 0.543716 0.549685 0.571826 0.598616 0.619731 0.632166 0.652508 0.672297 0.713025 0.728820 0.753511 0.783593 0.804494 0.820704 0.847145 0.857347 0.869543 0.883763 0.891305 0.900502 0.901346 0.927925 0.935657 0.941578 0.945744 0.954943 0.985914 0.997501 1.006771 1.013383 1.020701 1.030698 1.043060 1.059200 1.069059 1.070996 1.082322 1.086211 1.088593 1.098919 1.103947 1.112911 1.132217 1.143914 1.153202 1.164094 1.174520 1.181768 1.192559 1.203449 1.211642 1.214441 1.235032 1.243123 1.250470 1.262733 1.288374 1.330144 1.356682 1.370388 1.457000 1.515279 1.539981 1.729125 1.744146 22.394495 22.521109 22.527274 22.580698 22.594739 22.608955 22.618740 22.633906 22.641925 22.659981 22.667950 22.682147 22.685874 22.700710 22.716195 22.910682 41.538591 41.542745 29.117958 29.117988 15.961306 15.961294 15.944933 15.955959 15.956856 15.955635 15.956579 15.955605 15.958808 15.958249 15.957183 15.958761 15.958291 15.957711 15.957214 15.957727 2.479519 2.486056 1.581314 1.498856 1.409242 1.420940 1.485517 1.424252 1.540336 1.413247 1.406921 1.503731 1.551096 1.392827 1.460522 1.201774 1.202629 1.554301 1.456151 1.268426 0.970305 0.879857 1.131241 1.241119 1.172362 1.009837 1.004317 1.093512 1.087086 1.118866 1.136654 1.186423 1.209223 1.209554 1.107636 1.207590 1.104798 1.246403 1.272099 1.736039 1.337993 1.285136 1.149276 1.282279 1.324499 1.413408 1.344946 1.354683 1.214033 1.553815 1.565913 2.202783 1.951386 1.774164 1.555508 1.295359 1.251721 0.959987 1.057513 1.339410 1.086403 1.411311 1.146443 1.463359 1.149529 1.279316 1.484439 1.119011 1.092074 1.549714 0.975555 1.676046 1.090216 1.130979 1.211995 1.064436 0.939352 1.184405 1.068424 1.077303 1.093850 1.118482 1.082637 0.912237 1.216252 1.325091 1.133161 1.291590 1.354687 1.224794 1.431041 1.410947 1.363300 1.295018 1.367555 1.305214 1.558907 1.230512 1.616552 1.615188 1.364097 1.488561 1.361696 1.466603 1.431663 1.239405 1.563044 1.410641 1.481859 1.642060 1.656704 1.376065 1.451471 1.631849 1.531175 1.574550 1.526976 1.607824 1.644987 1.597336 2.287306 2.053283 1.989858 1.896891 2.125878 2.116577 1.880729 2.123871 2.179599 1.915302 2.038172 1.908206 1.957293 2.303724 2.487139 2.052896 2.367794 1.690923 1.817745 1.480181 2.058000 1.981920 1.989951 1.958609 2.041043 2.007263 2.355728 2.277635 2.130273 2.147276 2.233948 2.600224 2.685131 2.850384 2.994965 2.783712 2.993674 3.156636 2.782950 2.959098 3.634094 3.148338 3.003402 2.890297 2.953231 2.856477 2.861159 2.873412 2.955371 3.039972 2.602451 2.770194 2.645431 2.653429 2.641063 2.611737 2.592770 2.572383 2.589608 2.606074 2.608393 2.636820 2.713939 2.699861 2.659422 2.658590 2.567458 2.594107 2.599579 2.706542 2.671761 3.103600 2.723182 2.873821 2.941651 3.281255 2.926384 2.937999 2.856484 2.944712 2.901255 2.912804 5.061803 5.038434 57.392541 57.410632 57.416442 57.413854 57.406979 57.399199 57.403795 57.397444 57.394365 57.386124 57.386138 57.375193 57.377602 57.372339 57.379495 57.456256 105.846750 105.847565 7.727815746345D+02 PT4861.700S 2017-12-16T07:16:23.000+01:00 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 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.446742 -0.448360 -0.515166 -0.444954 0.219961 0.205618 -0.334928 -0.352673 -0.371711 -0.369136 -0.765705 -0.762793 -0.344502 -0.346023 0.000358 -0.039896 -0.713871 -0.714171 0.204765 0.219367 0.203875 0.216559 0.214471 0.202579 0.232750 0.187494 0.192782 0.185769 0.191004 0.188918 0.224637 0.212359 0.247117 0.238329 0.218295 0.230270 0.199297 0.190223 0.185382 0.200238 0.332817 0.335815 0.213556 0.212600 0.219077 0.212846 0.216712 0.214792 0.00000 -9.90217 -9.89955 -9.89529 -9.88885 -9.88766 -9.88577 -9.88513 -9.88261 -9.88201 -9.87902 -9.87732 -9.87516 -9.87413 -0.92621 -0.92330 -0.73952 -0.72954 -0.71084 -0.70330 -0.67013 -0.66114 -0.65039 -0.61038 -0.60540 -0.57576 -0.55005 -0.53477 -0.52017 -0.50993 -0.50415 -0.47573 -0.44610 -0.42448 -0.41292 -0.40915 -0.39924 -0.39511 -0.39274 -0.37781 -0.36900 -0.36685 -0.36278 -0.35984 -0.34830 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0.84715 0.85735 0.86954 0.88376 0.89130 0.90050 0.90135 0.92792 0.93566 0.94158 0.94574 0.95494 0.98591 0.99750 1.00677 1.01338 1.02070 1.03070 1.04306 1.05920 1.06906 1.07100 1.08232 1.08621 1.08859 1.09892 1.10395 1.11291 1.13222 1.14391 1.15320 1.16409 1.17452 1.18177 1.19256 1.20345 1.21164 1.21444 1.23503 1.24312 1.25047 1.26273 1.28837 1.33014 1.35668 1.37039 1.45700 1.51528 1.53998 1.72913 1.74415 22.39449 22.52111 22.52727 22.58070 22.59474 22.60896 22.61874 22.63391 22.64192 22.65998 22.66795 22.68215 22.68587 22.70071 22.71620 22.91068 41.53859 41.54275 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.75865 -18.75627 -9.98246 -9.97750 -9.90408 -9.90217 -9.89955 -9.89529 -9.88885 -9.88766 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0.52530 0.85664 0.92134 0.72620 0.05511 0.04459 -0.05233 1.17427 0.81416 0.72106 0.63123 0.90408 0.85180 0.90788 0.14700 0.03239 0.16231 1.17427 0.81417 0.72143 0.63433 0.89840 0.85290 0.91258 0.14717 0.03617 0.17943 1.17432 0.81423 0.72397 0.61590 0.89155 0.86028 0.89792 0.16770 0.04147 0.16463 1.17431 0.81423 0.72408 0.61532 0.89191 0.86064 0.89758 0.16827 0.03934 0.16552 1.17426 0.81425 0.72702 0.70384 0.90201 0.89533 0.91080 0.19964 0.19185 0.21840 1.17426 0.81425 0.72737 0.70009 0.91978 0.87818 0.91034 0.21210 0.17633 0.21381 1.17431 0.81426 0.72410 0.61162 0.89474 0.85264 0.90151 0.16284 0.04414 0.17611 1.17431 0.81425 0.72414 0.61149 0.89076 0.85441 0.90290 0.15429 0.05212 0.17935 1.17449 0.81364 0.74968 0.34096 0.94411 0.80822 0.79787 -0.01706 0.20469 0.19802 1.17451 0.81356 0.75001 0.35003 0.94571 0.80748 0.79408 -0.02003 0.21558 0.21965 1.17426 0.81436 0.72491 0.68423 0.90747 0.87889 0.91255 0.21569 0.15925 0.22519 1.17427 0.81436 0.72500 0.68388 0.90142 0.88495 0.91205 0.20546 0.17105 0.22509 0.51287 0.29171 0.51171 0.27874 0.51212 0.28790 0.51137 0.27639 0.51124 0.27686 0.51374 0.27668 0.51136 0.25680 0.51457 0.29034 0.51347 0.29967 0.51361 0.30379 0.51344 0.29899 0.51360 0.30239 0.50874 0.26698 0.51038 0.28502 0.50797 0.24574 0.50882 0.25823 0.51009 0.27538 0.50824 0.26401 0.51407 0.28788 0.51394 0.29146 0.51425 0.29556 0.51411 0.28703 0.49026 0.18001 0.48895 0.17691 0.51090 0.27895 0.51093 0.28095 0.51130 0.27213 0.51096 0.27968 0.51144 0.27416 0.51090 0.27917 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 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.450284 -0.456500 -0.467725 -0.420502 0.192752 0.189112 -0.346187 -0.370854 -0.351985 -0.351204 -0.737396 -0.726527 -0.356265 -0.358028 -0.014619 -0.050584 -0.696812 -0.697511 0.195426 0.209547 0.199980 0.212238 0.211901 0.209580 0.231840 0.195088 0.186859 0.182594 0.187574 0.184016 0.224276 0.204599 0.246291 0.232954 0.214538 0.227745 0.198050 0.194599 0.190188 0.198859 0.329730 0.334135 0.210144 0.208115 0.216565 0.209354 0.214400 0.209932 0.00000 -8.83430516e-01 2.34391865e-01 1.71366807e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2455 0.5958 0.4356 2.3636 -104.0680 -110.6485 -117.7148 -2.4122 -3.5504 3.9907 6.7424 0.1619 -6.9043 -2.4122 -3.5504 3.9907 -56.0574 52.2012 7.3123 2.4335 27.8553 -23.8071 -5.9114 -0.9739 19.7035 -9.4242 -4103.6567 -4808.6394 -585.5544 -81.1390 -241.6977 65.9833 55.2389 -312.6959 -1.3249 -1524.0889 -820.9661 -897.7686 -57.3658 -103.6324 6.2002 0 -777.0260566 4.227E-9 1.994E-5 5.0128344,0.1203779,-5.1332123,-1.7934145,-2.6396404,2.9669972 C01 [X(C16H30O2)] -0.8834305 0.2343919 0.1713668 @ 0.000001289 -0.000021927 0.000082344 -0.000016031 0.000007298 -0.000053615 -0.000017775 -0.000035616 0.000007494 0.000029656 0.000002152 0.000015946 0.000031959 -0.000000561 -0.000073224 -0.000021085 0.000002347 0.000062432 0.000025318 0.000000906 -0.000014075 -0.000005233 -0.000017361 0.000033328 -0.000023960 0.000000322 0.000026129 0.000016454 0.000010222 -0.000033662 -0.000010143 0.000074657 0.000040054 0.000027417 0.000037646 -0.000028619 0.000017095 0.000011726 -0.000017186 -0.000014812 0.000008035 0.000022721 0.000048155 0.000004448 -0.000006526 -0.000061793 -0.000014641 -0.000014789 -0.000011487 -0.000020403 0.000008516 0.000010845 -0.000012176 -0.000009112 -0.000000725 -0.000013288 -0.000002376 0.000000188 0.000023304 -0.000013212 -0.000003513 0.000006363 -0.000002134 0.000005360 -0.000022280 -0.000012921 -0.000010648 0.000002910 0.000003097 0.000003702 -0.000001188 0.000001829 0.000002725 0.000006267 -0.000020647 -0.000012455 0.000005430 -0.000003745 -0.000003851 -0.000003558 -0.000006610 0.000006960 -0.000003506 0.000001782 -0.000004548 -0.000006491 -0.000000107 0.000004194 -0.000002215 0.000008393 -0.000013271 -0.000009604 -0.000017211 0.000020135 -0.000007034 -0.000012623 -0.000002856 -0.000029675 -0.000004655 -0.000026427 -0.000010202 0.000005523 -0.000000527 -0.000020467 0.000004476 -0.000005157 0.000004245 0.000014161 -0.000000388 -0.000001827 0.000004305 0.000009653 -0.000001834 0.000006147 -0.000006224 0.000000002 -0.000008007 0.000001466 -0.000002553 -0.000003426 0.000003069 -0.000007563 0.000000683 0.000004163 -0.000005193 -0.000001919 -0.000000078 0.000004362 -0.000013977 0.000016171 0.000007488 0.000005351 -0.000002786 0.000020072 0.000009533 0.000000920 0.000004194 0.000016593 0.000003375 0.000022375 -0.000002768 -0.000014498 0.000004395 -0.000003691 224.1699999999999 AuxInfo=1/0/N:17,18,11,12,13,14,9,10,7,8,3,4,15,16,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.2,14.2/rA:48OOCCCCCCCCCCCCC2C2CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s3;s4;s7;s8;s5;s6;s9;s10;s5;s6s15;s13;s14;s3;s3;s4;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s1;s2;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000236366 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C16H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:17,18,11,12,13,14,9,10,7,8,3,4,15,16,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.2,14.2/rA:48OOCCCCCCCCCCCCC2C2CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s3;s4;s7;s8;s5;s6;s9;s10;s5;s6s15;s13;s14;s3;s3;s4;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s1;s2;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11106.inp" -scrdir="/scratch/" chk=000236366-Freq.chk nprocshared=4 mem=3GB #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 000236366 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000114 0.000036 0.106875 0.024939 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.511910e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1356.1806304057 240 552 240 71 71 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 0 224.1699999999999 AuxInfo=1/0/N:17,18,11,12,13,14,9,10,7,8,3,4,15,16,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.2,14.2/rA:48OOCCCCCCCCCCCCC2C2CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s3;s4;s7;s8;s5;s6;s9;s10;s5;s6s15;s13;s14;s3;s3;s4;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s1;s2;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.842041 0.000000 2.498294 5.568241 0.000000 5.550619 2.408415 5.441102 0.000000 1.496496 4.904905 1.559161 5.005092 0.000000 4.838429 1.494978 4.978653 1.551240 4.195889 0.000000 3.047335 5.808548 1.541581 5.043227 2.608034 5.020898 0.000000 5.809855 2.968364 5.034711 1.541436 5.044351 2.603215 4.478910 0.000000 4.449523 6.921466 2.569668 6.109824 3.979896 6.288338 1.544716 5.230550 0.000000 6.935257 4.355521 6.109930 2.566167 6.314953 3.971773 5.239930 1.544936 5.700542 0.000000 2.481314 5.325534 2.559909 6.028563 1.550810 4.934059 3.961717 6.128280 5.127984 7.519756 0.000000 5.243679 2.482416 6.012833 2.553828 4.936226 1.548964 6.114850 3.956938 7.502509 5.118295 5.531398 0.000000 5.450525 7.524773 3.951363 6.266473 5.183857 6.792877 2.575993 5.302012 1.546052 5.347234 6.488763 7.985744 0.000000 7.548724 5.378164 6.258822 3.949521 6.814859 5.179931 5.298372 2.577464 5.332644 1.545892 8.002405 6.482072 4.821984 0.000000 2.370204 3.524121 2.510100 3.608499 1.478613 2.717579 3.038007 3.852806 4.488078 5.227586 2.484353 3.546554 5.437397 5.958062 0.000000 3.449309 2.437703 3.580432 2.519962 2.711899 1.484098 3.820939 3.047068 5.198576 4.490556 3.549426 2.484383 5.929078 5.440761 1.233656 0.000000 6.844279 8.801491 5.146568 7.603605 6.523344 8.193477 3.957000 6.485991 2.577425 6.347050 7.704603 9.450671 1.543752 5.502363 6.864876 7.364191 0.000000 8.838402 6.758191 7.609372 5.143289 8.222946 6.517022 6.498703 3.958316 6.351830 2.577661 9.473792 7.694607 5.524386 1.543993 7.395200 6.867270 5.940192 0.000000 2.735611 6.615512 1.111752 6.534046 2.172533 6.032161 2.184805 6.130653 2.792301 7.152252 2.755014 6.979403 4.254493 7.211636 3.445244 4.596520 5.269532 8.505944 0.000000 3.445560 5.266281 1.108285 5.452287 2.179080 4.970488 2.178663 4.861704 2.819302 5.987852 2.755198 6.165160 4.237098 6.002661 2.796701 3.686241 5.274186 7.413530 1.780608 0.000000 5.279866 3.374017 5.490428 1.107703 5.026786 2.168128 4.905112 2.182482 6.020279 2.809070 6.211451 2.741150 6.033521 4.228985 3.730785 2.810672 7.431151 5.262553 6.530728 5.712391 0.000000 6.585251 2.580420 6.519542 1.108087 6.042061 2.149839 6.136876 2.181609 7.150951 2.805951 6.969431 2.739144 7.229888 4.265312 4.607127 3.440489 8.508865 5.284277 7.617544 6.470211 1.786859 0.000000 2.664729 6.323320 2.175212 5.323817 2.814601 5.320390 1.107587 4.993537 2.188015 5.666034 4.253276 6.198253 2.837590 5.875577 3.316245 4.122686 4.270088 6.963509 2.555269 3.090828 4.962174 6.420073 0.000000 3.437226 4.957571 2.171373 4.008301 2.857327 4.161040 1.107838 3.382729 2.177216 4.155866 4.272252 5.352111 2.782449 4.333398 2.707857 3.158627 4.230245 5.598486 3.094048 2.507964 3.918997 5.086150 1.773072 0.000000 6.321316 2.589351 5.307686 2.169892 5.341797 2.818931 4.987790 1.106152 5.651451 2.187910 6.208456 4.252405 5.878341 2.848439 4.160424 3.338297 6.949081 4.275335 6.398864 4.910893 3.089516 2.527834 5.663624 3.954731 0.000000 4.972244 3.392949 4.002852 2.174795 4.187019 2.848495 3.380758 1.108747 4.144811 2.177031 5.370903 4.266027 4.331190 2.778666 3.191387 2.710492 5.582427 4.230612 5.081376 3.883864 2.524786 3.093569 3.955435 2.289444 1.777215 0.000000 5.042299 6.735905 2.779406 6.187880 4.261876 6.338458 2.183688 5.135321 1.110743 5.645987 5.216466 7.679889 2.178219 5.102311 4.681955 5.315832 2.804267 6.186699 3.072292 2.572140 6.290775 7.177426 3.102887 2.551626 5.347961 4.096810 0.000000 4.576932 7.808775 2.829945 7.098262 4.272460 7.157309 2.185992 6.298136 1.110854 6.802288 5.257617 8.295304 2.179777 6.427800 5.081218 5.952429 2.800227 7.397393 2.595988 3.197688 6.967161 8.162727 2.532769 3.097069 6.705224 5.200367 1.776897 0.000000 7.814260 4.464538 7.093079 2.827053 7.181409 4.269382 6.305587 2.183546 6.798978 1.110424 8.307103 5.253495 6.442613 2.180059 5.980983 5.088092 7.391263 2.798051 8.159513 6.924446 3.184015 2.612241 6.721759 5.209295 2.523162 3.095096 6.700747 7.902864 0.000000 6.757411 4.944845 6.205510 2.770153 6.371502 4.241381 5.163442 2.183863 5.668670 1.110857 7.704247 5.193059 5.136759 2.178103 5.340398 4.673337 6.204550 2.808217 7.204142 6.277051 2.554165 3.089922 5.380438 4.122374 3.101964 2.555680 5.822590 6.730382 1.777080 0.000000 3.450590 4.954040 2.851712 5.993784 2.204953 4.872561 4.288230 5.958690 5.308799 7.396137 1.104258 5.632137 6.704700 7.793651 2.756547 3.616656 7.836977 9.307169 3.169296 2.594352 6.366070 6.871337 4.817491 4.470534 5.844261 5.267508 5.164829 5.528676 8.130534 7.737351 0.000000 2.773090 6.411506 2.771589 7.027586 2.193812 6.003517 4.230891 7.036244 5.203724 8.363692 1.107215 6.594611 6.639924 8.730359 3.442967 4.583691 7.740791 10.169109 2.502705 3.050095 7.150283 8.003178 4.452399 4.785023 7.138312 6.193720 5.328206 5.097508 9.211126 8.509698 1.790080 0.000000 2.685944 5.313892 3.516228 6.140446 2.187739 4.882148 4.782257 6.499968 6.070954 7.936581 1.102778 5.175297 7.352612 8.593501 2.743203 3.624436 8.642916 10.065313 3.744147 3.785272 6.289911 7.003276 4.923454 4.986762 6.601353 5.865639 6.226660 6.227402 8.641703 8.082399 1.793996 1.796035 0.000000 6.335714 2.696320 7.001875 2.764221 5.997214 2.177764 7.025067 4.219909 8.346356 5.197971 6.573192 1.104140 8.723717 6.634252 4.573714 3.433722 10.152043 7.736096 8.001944 7.082918 3.045681 2.486284 7.140058 6.178130 4.430578 4.774120 8.474978 9.199436 5.096856 5.318051 6.591239 7.651122 6.214737 0.000000 5.177933 2.768863 6.101907 3.520825 4.851847 2.201729 6.462968 4.791395 7.901985 6.074810 5.147848 1.105242 8.559572 7.361592 3.596018 2.737141 10.029413 8.647805 6.986773 6.234153 3.772121 3.740626 6.557910 5.829830 4.947269 4.986326 8.051557 8.606805 6.241766 6.209051 5.235377 6.206117 4.619352 1.796487 0.000000 4.910201 3.449496 6.014995 2.833567 4.913010 2.199646 5.969397 4.272293 7.398713 5.277554 5.679008 1.104288 7.783458 6.676477 3.638485 2.767303 9.290914 7.801512 6.928110 6.356077 2.565158 3.146040 5.858473 5.263829 4.807417 4.461145 7.732473 8.145869 5.499386 5.117723 5.979095 6.669921 5.300915 1.798623 1.785891 0.000000 5.258541 7.913563 4.250863 6.463796 5.301977 6.999242 2.797656 5.708217 2.178767 5.717428 6.690099 8.033929 1.109076 5.398779 5.596482 6.117984 2.182621 6.006051 4.478731 4.781062 6.045734 7.439190 2.605625 3.085978 6.432179 4.760500 3.092747 2.537796 6.803547 5.300842 7.072652 6.809426 7.463558 8.796736 8.622607 7.681412 0.000000 5.673197 6.866553 4.218499 5.462249 5.297319 6.170736 2.800368 4.405192 2.177012 4.292448 6.659490 7.408648 1.109999 3.736221 5.243912 5.510087 2.182370 4.442433 4.768967 4.387091 5.267377 6.356351 3.168772 2.547887 5.011933 3.534701 2.527037 3.092984 5.374687 4.104442 6.792973 6.983513 7.465912 8.048540 8.078838 7.254269 1.774308 0.000000 6.901957 5.625301 5.463611 4.218541 6.197248 5.293063 4.402859 2.807156 4.280760 2.177387 7.435003 6.651008 3.730052 1.110317 5.541093 5.246200 4.416777 2.182126 6.344194 5.256145 4.382649 4.779656 5.003018 3.539021 3.191620 2.549596 4.081610 5.362164 3.093453 2.523817 7.284887 8.064348 8.115307 6.976495 7.468734 6.765554 4.369504 2.659129 0.000000 7.922832 5.193951 6.431273 4.250317 7.006791 5.304308 5.680189 2.795092 5.673453 2.178385 8.035452 6.691065 5.373965 1.109048 6.142376 5.602946 5.956378 2.182848 7.388395 5.988474 4.774914 4.484570 6.408072 4.742514 2.614516 3.072897 5.234993 6.755648 2.540752 3.092468 7.676567 8.778108 8.651732 6.805381 7.486199 7.053480 6.095097 4.358767 1.774968 0.000000 0.993805 6.731939 2.655020 6.501123 2.023540 5.796748 3.329914 6.658773 4.518988 7.748389 2.632471 6.217114 5.607277 8.242023 3.226545 4.375134 6.884439 9.510182 2.466375 3.641771 6.232293 7.550079 2.901391 3.976561 7.141143 5.755153 5.144250 4.401493 8.671107 7.566238 3.662919 2.502766 2.935430 7.313573 6.094415 5.885171 5.384212 6.009429 7.510261 8.604534 0.000000 5.729939 0.992118 5.559459 3.281474 4.744159 2.034364 6.052522 3.845910 7.220405 5.292322 4.881202 2.690715 7.992367 6.245914 3.480040 2.578679 9.276873 7.669047 6.531755 5.228765 4.144621 3.509278 6.570479 5.334484 3.434957 4.097074 7.015457 8.017961 5.448334 5.861859 4.442328 5.970453 4.761527 3.031017 2.561509 3.702722 8.382650 7.437594 6.406243 6.013998 6.569761 0.000000 7.278213 8.686606 5.293869 7.690103 6.737031 8.261287 4.282561 6.431938 2.843776 6.311657 7.803773 9.620751 2.198036 5.288336 7.028775 7.480334 1.106574 5.761241 5.462380 5.187511 7.673427 8.552512 4.833875 4.467004 6.728761 5.572719 2.617492 3.159674 7.312740 6.356329 7.781040 7.865174 8.792194 10.284644 10.179012 9.585932 3.108840 2.548417 4.235004 5.551878 7.344903 9.151128 0.000000 6.959252 9.542426 5.321316 8.436858 6.742237 8.902563 4.282204 7.392549 2.846411 7.362498 7.831578 10.114660 2.198487 6.577298 7.298793 7.943111 1.106674 7.045581 5.210640 5.528181 8.231927 9.391646 4.483990 4.797747 7.851890 6.426859 3.171420 2.616012 8.426401 7.193117 8.029381 7.711459 8.791716 10.885278 10.620005 9.916627 2.549669 3.109334 5.481054 7.007228 6.840915 9.940762 1.785937 0.000000 7.609930 9.357441 6.084974 7.941268 7.379443 8.700734 4.774381 6.823009 3.540512 6.438141 8.641882 9.921250 2.204050 5.532592 7.603903 7.997010 1.105617 5.684103 6.266801 6.252347 7.693091 8.776737 4.963764 4.909314 7.356788 6.023609 3.819048 3.818036 7.427722 6.190592 8.800348 8.726066 9.537349 10.554234 10.586977 9.708237 2.530729 2.530024 4.520594 6.097012 7.700247 9.915550 1.787108 1.787238 0.000000 8.736810 7.187181 7.718094 5.286706 8.302480 6.723496 6.468045 4.284326 6.346552 2.841370 9.656319 7.784313 5.339773 2.197993 7.513377 7.027103 5.796161 1.106640 8.579715 7.678637 5.171605 5.476438 6.765403 5.606814 4.838408 4.473211 6.368827 7.353230 3.151398 2.618824 9.614406 10.323633 10.218001 7.855465 8.782393 7.735145 5.631829 4.281461 2.549659 3.108922 9.398097 8.107768 5.815410 6.877264 5.405072 0.000000 9.397175 7.536816 7.941211 6.083051 8.726100 7.375803 6.826008 4.776775 6.431856 3.541251 9.943103 8.634164 5.541160 2.205099 8.027067 7.606919 5.669091 1.105771 8.760855 7.676377 6.241865 6.281141 7.358408 6.032632 4.974496 4.908177 6.165539 7.419881 3.818172 3.821251 9.731155 10.563975 10.621829 8.722207 9.545724 8.767115 6.128098 4.538313 2.528986 2.533553 9.993896 8.404869 5.357873 6.765776 5.350228 1.787633 0.000000 9.571292 6.857557 8.435493 5.318547 8.928707 6.737913 7.402666 4.280816 7.362359 2.847740 10.130492 7.825395 6.598945 2.197971 7.972988 7.303065 7.043496 1.106554 9.382844 8.200221 5.516710 5.226690 7.868893 6.440349 4.479911 4.795575 7.165127 8.427851 2.615236 3.179917 9.917642 10.894879 10.654255 7.710322 8.803525 7.996625 7.062064 5.505905 3.108702 2.547495 10.300892 7.804051 6.835263 8.149323 6.782396 1.785672 1.787340 0.000000 C16H30O2 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 0 224.1699999999999 AuxInfo=1/0/N:17,18,11,12,13,14,9,10,7,8,3,4,15,16,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.2,14.2/rA:48OOCCCCCCCCCCCCC2C2CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s3;s4;s7;s8;s5;s6;s9;s10;s5;s6s15;s13;s14;s3;s3;s4;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s1;s2;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2979492 0.2770990 0.1554125 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= 14196 NPrTT= 69846 LenC2= 12537 LenP2D= 38447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.55D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 235 235 235 235 235 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -776.503767000558 -776.649922416313 -0.146155415755 -777.001018262522 -0.351095846209 -777.018421824188 -0.017403561666 -777.025728639987 -0.007306815800 -777.025908004805 -0.000179364818 -777.025985649817 -0.000077645012 -777.025991775134 -0.000006125317 -777.026040886872 -0.000049111738 -777.026042491601 -0.000001604729 -777.026042145191 0.000000346409 -777.026042667088 -0.000000521896 -777.026042687682 -0.000000020595 -777.026042688442 -0.000000000760 -777.026042688463 -0.000000000021 -777.026042688488 -0.000000000025 -777.026042688 16 7.727815820600e+02 -4.520078885515e+03 1.614090630360e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194734 IEndB= 194734 NGot= 402653184 MDV= 402532931 LenX= 402532931 LenY= 402474890 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= 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= 402652460 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= 780000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 2.37D+02 5.61D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.07D+02 1.92D+00. 144 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 4.79D-01 5.54D-02. 143 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 6.75D-05 6.74D-04. 56 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 3.73D-09 3.85D-06. 3 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.29D-13 2.30D-08. 1 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 1.54D-16 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 635 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.295 1.557 205.944 1.551 3.055 146.754 252.018 7.307 340.441 0.997 -5.651 256.765 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5112.600S 2017-12-16T07:37:57.000+01:00 -18.75867 -18.75625 -9.98247 -9.97750 -9.90409 -9.90217 -9.89954 -9.89530 -9.88885 -9.88766 -9.88577 -9.88513 -9.88261 -9.88201 -9.87902 -9.87732 -9.87516 -9.87413 -0.92622 -0.92329 -0.73952 -0.72954 -0.71084 -0.70330 -0.67013 -0.66114 -0.65039 -0.61038 -0.60540 -0.57576 -0.55005 -0.53477 -0.52018 -0.50993 -0.50415 -0.47573 -0.44611 -0.42448 -0.41292 -0.40915 -0.39925 -0.39511 -0.39273 -0.37781 -0.36900 -0.36685 -0.36278 -0.35984 -0.34830 -0.34522 -0.33827 -0.33492 -0.32837 -0.32584 -0.32022 -0.30915 -0.29995 -0.29320 -0.29048 -0.28391 -0.27963 -0.27697 -0.27418 -0.27243 -0.27096 -0.26416 -0.26309 -0.23863 -0.22936 -0.21924 -0.21323 -0.01359 0.01369 0.04626 0.05463 0.06640 0.08795 0.09693 0.09809 0.10650 0.10915 0.11394 0.11692 0.11926 0.12327 0.12650 0.12879 0.13652 0.14336 0.14831 0.15114 0.15168 0.16348 0.16524 0.16888 0.17150 0.17411 0.17885 0.18029 0.18440 0.18673 0.18908 0.19471 0.19687 0.19765 0.20174 0.20626 0.20713 0.21539 0.21624 0.22152 0.22341 0.23101 0.23687 0.24439 0.24954 0.25404 0.25559 0.25799 0.26321 0.27196 0.27546 0.27814 0.28265 0.29068 0.30149 0.30818 0.31556 0.32222 0.32493 0.32911 0.33921 0.34521 0.34911 0.35205 0.35704 0.37130 0.37768 0.38629 0.39033 0.39687 0.39905 0.41558 0.42216 0.42562 0.43589 0.43901 0.46364 0.47100 0.47198 0.47855 0.49374 0.50181 0.50996 0.51393 0.52797 0.53998 0.54371 0.54969 0.57183 0.59860 0.61976 0.63216 0.65251 0.67229 0.71303 0.72880 0.75350 0.78356 0.80447 0.82069 0.84714 0.85734 0.86955 0.88374 0.89131 0.90049 0.90135 0.92792 0.93565 0.94158 0.94575 0.95493 0.98589 0.99750 1.00677 1.01337 1.02070 1.03069 1.04306 1.05920 1.06906 1.07100 1.08231 1.08621 1.08859 1.09892 1.10395 1.11291 1.13222 1.14390 1.15320 1.16410 1.17451 1.18177 1.19256 1.20343 1.21163 1.21445 1.23503 1.24313 1.25046 1.26274 1.28840 1.33013 1.35666 1.37039 1.45699 1.51527 1.53999 1.72912 1.74413 22.39449 22.52111 22.52727 22.58070 22.59474 22.60895 22.61874 22.63390 22.64192 22.65998 22.66795 22.68215 22.68587 22.70071 22.71620 22.91068 41.53858 41.54276 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 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.450288 -0.456535 -0.467756 -0.420530 0.192766 0.189118 -0.346273 -0.370801 -0.351917 -0.351223 -0.737353 -0.726558 -0.356265 -0.358008 -0.014522 -0.050644 -0.696815 -0.697498 0.195415 0.209557 0.200000 0.212253 0.211911 0.209609 0.231824 0.195054 0.186845 0.182576 0.187574 0.184023 0.224268 0.204592 0.246293 0.232963 0.214541 0.227754 0.198050 0.194599 0.190176 0.198857 0.329738 0.334128 0.210146 0.208114 0.216567 0.209349 0.214394 0.209929 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 O O C C C C C C C C C C C C C C C C -0.120550 -0.122408 -0.062785 -0.008277 0.192766 0.189118 0.075248 0.056078 0.017504 0.020374 -0.062199 -0.051300 0.036385 0.031025 -0.014522 -0.050644 -0.061988 -0.063824 0.00000 3.39123941e-01 8.07149962e-01 3.13704542e-01 1.97294656e+02 1.55693340e+00 2.05943512e+02 1.55069316e+00 3.05538352e+00 1.46754037e+02 -7.0994 -4.7912 0.0001 0.0004 0.0006 5.3621 12.3983 17.6451 33.2784 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 10.8983 17.3552 33.2639 41.3749 55.4336 65.2505 73.8851 75.5672 97.9038 111.1462 122.1684 127.5372 136.5723 151.8431 169.5962 205.2459 221.4572 228.3717 229.6696 231.0933 236.4289 248.7413 260.5246 267.5378 279.3782 300.3010 360.4865 365.2646 374.9208 393.0522 432.3540 444.9391 456.7737 517.4285 550.4558 575.1329 592.4687 622.3512 725.4754 728.7430 749.9610 753.0211 768.6706 809.6426 835.1606 861.6005 879.1410 883.1415 907.6321 919.0316 944.1045 956.8180 965.7177 1001.3411 1010.0437 1037.4172 1039.6616 1059.4734 1065.4201 1069.1060 1074.5785 1084.5283 1089.1767 1103.1332 1120.8717 1128.9993 1136.7796 1157.9102 1184.8763 1198.7074 1211.8549 1240.5763 1244.6041 1256.4310 1267.7397 1284.5120 1286.7534 1289.3327 1295.1596 1304.6542 1306.1821 1316.3964 1345.5642 1348.8096 1353.2194 1356.4531 1359.7456 1379.1150 1380.5086 1388.1927 1389.1048 1442.4510 1447.7114 1461.5407 1462.2211 1462.3982 1465.0515 1465.7138 1468.3962 1468.8400 1470.1277 1476.3114 1477.9404 1479.7586 1480.8639 1487.4332 1488.3004 2268.8701 2947.9471 2949.0738 2953.0871 2959.6843 2963.0936 2970.5702 2971.1096 2976.5528 2978.0425 2982.3375 2983.1745 2984.7602 2988.7393 2990.9744 3012.4381 3017.4103 3020.1176 3032.9556 3050.7051 3059.9900 3066.8266 3067.5407 3068.9626 3070.8526 3073.9800 3082.8666 3094.8247 3103.2752 3526.3882 3548.3728 3.9110 3.3141 3.8497 1.5598 1.7608 3.1217 3.2725 3.6439 3.3365 2.9640 2.4064 1.9753 2.0121 2.4038 2.9783 2.7725 1.1417 1.1912 1.3351 2.1070 1.1323 1.0432 3.3263 3.4034 2.9252 1.1616 3.7620 3.0524 2.9466 3.8234 2.6828 3.2128 3.5610 5.2805 4.4870 4.8345 4.6178 3.2584 1.0735 1.0702 1.3248 1.4286 2.3858 1.8771 1.3279 1.5471 2.1485 2.0115 1.8349 1.7443 1.5767 1.2334 1.4775 4.6555 3.2858 1.6380 1.6922 2.3501 2.5771 2.1385 2.0890 2.1725 2.0258 1.8501 1.5354 2.6074 2.3898 2.6266 2.0881 1.5566 1.5612 1.3155 1.3568 1.2975 1.2787 1.0499 1.0512 1.1897 1.2726 1.3495 1.2858 1.5728 1.5438 1.5413 1.7431 1.6443 1.6936 1.2152 1.2143 1.2189 1.2176 1.0799 1.0785 1.0578 1.0515 1.0654 1.0663 1.0550 1.0754 1.0747 1.0778 1.0426 1.0432 1.0731 1.0704 1.0863 1.0883 11.9575 1.0590 1.0587 1.0617 1.0606 1.0598 1.0360 1.0360 1.0610 1.0374 1.0521 1.0586 1.0476 1.0976 1.0919 1.0971 1.1007 1.1023 1.1006 1.1036 1.1033 1.1006 1.1007 1.0993 1.0992 1.0975 1.0996 1.1006 1.1003 1.0654 1.0661 0.0003 0.0006 0.0025 0.0016 0.0032 0.0078 0.0105 0.0123 0.0188 0.0216 0.0212 0.0189 0.0221 0.0327 0.0505 0.0688 0.0330 0.0366 0.0415 0.0663 0.0373 0.0380 0.1330 0.1435 0.1345 0.0617 0.2880 0.2399 0.2440 0.3480 0.2955 0.3747 0.4377 0.8330 0.8010 0.9422 0.9550 0.7436 0.3329 0.3349 0.4390 0.4773 0.8306 0.7250 0.5457 0.6767 0.9784 0.9243 0.8906 0.8680 0.8280 0.6653 0.8119 2.7503 1.9750 1.0387 1.0777 1.5542 1.7235 1.4401 1.4212 1.5055 1.4160 1.3265 1.1365 1.9581 1.8196 2.0749 1.7272 1.3178 1.3508 1.1929 1.2383 1.2068 1.2109 1.0207 1.0254 1.1652 1.2577 1.3534 1.2925 1.6058 1.6469 1.6521 1.8807 1.7826 1.8449 1.3618 1.3635 1.3839 1.3843 1.3239 1.3318 1.3313 1.3246 1.3425 1.3485 1.3354 1.3662 1.3661 1.3725 1.3389 1.3426 1.3844 1.3830 1.4160 1.4203 36.2670 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