Gaussian 09 GINC-KIMIK2034 CBGUSER 000074408 EM64L-G09RevD.01 6-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 228.1586999999999 0 1 AuxInfo=1/0/N:5,4,7,6,10,11,9,8,12,14,16,13,15,17,18,3,1,2/CRV:15.3,16.1/rA:46OOO1CCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;;s10;s10;s1s8;s11;s1s12;s9;s2s14;s2s3s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25126.inp" -scrdir="/scratch/" chk=000074408.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 000074408 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 16 16 16 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 13 15 17 18 18 5 6 19 20 7 21 22 8 23 24 9 25 26 13 27 28 16 29 30 11 12 31 32 14 33 34 15 35 36 37 38 17 39 40 41 42 18 43 44 45 46 1.4238 1.4266 1.4342 1.3633 1.2238 1.5346 1.531 1.0972 1.0954 1.5318 1.0975 1.0969 1.5335 1.0962 1.0972 1.5317 1.0945 1.0975 1.5256 1.0974 1.0963 1.5281 1.0966 1.0952 1.5295 1.5309 1.0952 1.0977 1.5337 1.097 1.0975 1.5266 1.0958 1.0954 1.0965 1.0954 1.5272 1.096 1.0975 1.0964 1.0956 1.5087 1.0954 1.0966 1.0961 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 17 5 5 5 6 6 19 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 13 13 27 7 7 7 16 16 29 11 11 11 12 12 31 10 10 10 14 14 33 10 10 10 15 15 35 1 1 1 8 8 37 11 11 11 17 17 39 1 1 1 12 12 41 9 9 9 18 18 43 2 2 2 14 14 45 2 2 3 1 2 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 15 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 13 27 28 27 28 28 16 29 30 29 30 30 12 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 8 37 38 37 38 38 17 39 40 39 40 40 12 41 42 41 42 42 18 43 44 43 44 44 14 45 46 45 46 46 3 16 16 112.0737 115.8436 113.1561 107.7543 109.9644 109.2563 109.9598 106.5076 115.6556 108.3476 108.7592 108.1504 109.2968 106.2212 113.6282 109.8236 109.3124 109.4406 107.7396 106.6419 113.2868 109.9638 108.0411 110.7535 108.3932 106.0973 115.0407 107.3154 109.657 108.4169 109.1583 106.9322 112.0569 108.6428 110.3635 108.731 109.799 107.1002 113.7563 109.8989 107.9882 110.1809 108.7106 105.9807 115.9196 109.3123 108.0115 108.5659 108.6454 105.9299 110.9754 109.5675 109.8067 109.4261 109.0648 107.9429 109.5366 109.7088 109.4321 109.1046 110.6666 108.3725 115.2855 110.2607 107.0676 109.1476 108.3642 106.3054 108.7548 110.4966 108.7 110.2688 109.8263 108.7734 110.7756 112.0376 110.193 108.9501 108.3996 106.3242 109.7037 109.1089 109.5695 110.0973 109.6407 108.7013 126.2481 109.6199 124.0599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 13 13 13 18 18 18 17 17 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 11 11 11 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 39 39 39 40 40 40 9 9 43 43 44 44 1 1 1 1 1 1 2 2 2 2 2 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 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 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 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 13 13 13 15 15 15 17 17 17 18 18 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 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 8 37 38 12 41 42 14 45 46 3 16 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 13 27 28 13 27 28 13 27 28 16 29 30 16 29 30 16 29 30 1 37 38 1 37 38 1 37 38 18 43 44 18 43 44 18 43 44 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 17 39 40 17 39 40 17 39 40 1 41 42 1 41 42 1 41 42 2 45 46 2 45 46 2 45 46 2 3 2 3 2 3 171.9252 52.1888 -66.5886 167.8656 46.7006 -72.5911 177.3239 56.6372 -62.2637 7.8028 -169.1952 58.3969 -63.1625 -178.2154 179.2988 57.7395 -57.3135 -64.9959 173.4447 58.3918 164.3221 -72.7303 43.9436 44.2745 167.2222 -76.104 -72.2826 50.6651 167.3389 68.9606 -55.5654 -170.9421 -169.3744 66.0996 -49.2771 -54.1443 -178.6703 65.953 60.7843 -178.4916 -62.6868 -62.3733 58.3507 174.1555 -177.9537 -57.2297 58.5751 -177.8266 62.0167 -55.1277 -53.7299 -173.8866 68.969 62.2769 -57.8798 -175.0242 55.2349 175.3412 -65.5047 -64.8844 55.2219 174.3759 178.9706 -60.9231 58.2309 78.5511 -43.3379 -161.4996 -161.3436 76.7674 -41.3943 -44.4673 -166.3563 75.482 -63.0578 59.9958 174.8149 61.0102 -175.9361 -61.1171 176.1845 -60.7619 54.0571 179.7055 -59.3443 59.0491 55.79 176.7402 -64.8664 -59.9427 61.0075 179.401 -50.3428 73.786 -170.9751 -173.7871 -49.6582 65.5806 71.4479 -164.4233 -49.1844 -67.2021 54.1026 173.9592 171.7644 -66.931 52.9257 53.8921 175.1967 -64.9466 -45.6459 74.4406 -166.015 -170.3565 -50.2701 69.2744 74.2769 -165.6366 -46.0922 87.3907 -89.687 -148.9284 33.9939 -33.6254 149.2969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 276 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 46 46 46 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= 13530 NPrTT= 66892 LenC2= 12456 LenP2D= 39247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.02D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00160 0.00299 0.00330 0.00359 0.00364 0.00381 0.00397 0.00511 0.00655 0.00827 0.01247 0.01448 0.02140 0.02233 0.02879 0.03286 0.03347 0.03415 0.03455 0.03483 0.03565 0.03782 0.03939 0.04216 0.04610 0.04691 0.04746 0.04775 0.04783 0.04787 0.04803 0.04862 0.04908 0.05011 0.05076 0.05364 0.05380 0.05460 0.05732 0.06096 0.06671 0.07579 0.07945 0.08182 0.08318 0.08496 0.08569 0.08606 0.08694 0.08711 0.08759 0.08777 0.08792 0.08805 0.09688 0.10055 0.11208 0.11366 0.11441 0.12309 0.12311 0.12365 0.12467 0.12525 0.12625 0.12766 0.12871 0.13077 0.13661 0.14287 0.14340 0.15996 0.18710 0.20833 0.21763 0.21893 0.21961 0.22022 0.22077 0.22132 0.22385 0.23056 0.23976 0.24580 0.25619 0.28449 0.28770 0.29001 0.29130 0.29139 0.29321 0.29427 0.29457 0.29510 0.29796 0.30086 0.30545 0.31272 0.33902 0.33937 0.33958 0.33963 0.33971 0.33985 0.34002 0.34007 0.34011 0.34037 0.34048 0.34073 0.34079 0.34096 0.34111 0.34115 0.34123 0.34137 0.34151 0.34169 0.34183 0.34196 0.34211 0.34212 0.34232 0.34351 0.34784 0.35413 0.37570 0.41055 0.41700 0.50597 0.93269 RFO step: Lambda=-2.25803455D-08. 1 2 0.00108791 0.00000086 0.00000089 0.00000076 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 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 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 2.77764 2.78048 2.82622 2.64528 2.36938 2.93314 2.92707 2.09875 2.09431 2.92828 2.09689 2.09833 2.92460 2.08991 2.09693 2.92209 2.08966 2.09629 2.89905 2.09265 2.09763 2.95096 2.09371 2.09219 2.92267 2.92030 2.08965 2.09742 2.93336 2.09658 2.09036 2.89855 2.09555 2.09213 2.10460 2.10346 2.89415 2.09510 2.09174 2.10651 2.10300 2.86731 2.08644 2.08518 2.09012 2.08730 1.96286 2.03445 1.98099 1.88494 1.92258 1.90426 1.91467 1.85159 2.01345 1.88651 1.90536 1.89048 1.90597 1.85556 1.99568 1.92108 1.89935 1.89683 1.88689 1.85887 1.98735 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-0.00001 0.00001 0.00000 0.00005 0.00007 -0.00002 0.00002 0.00004 -0.00017 -0.00010 -0.00018 -0.00017 -0.00010 -0.00017 -0.00012 -0.00005 -0.00012 -0.00005 -0.00008 -0.00013 -0.00011 -0.00014 -0.00019 -0.00008 -0.00012 -0.00017 0.00007 0.00006 0.00020 0.00019 0.00002 0.00000 2.77764 2.78048 2.82613 2.64528 2.36941 2.93312 2.92706 2.09877 2.09433 2.92828 2.09690 2.09834 2.92459 2.08992 2.09695 2.92214 2.08966 2.09629 2.89905 2.09266 2.09764 2.95079 2.09373 2.09223 2.92271 2.92026 2.08966 2.09743 2.93337 2.09659 2.09037 2.89860 2.09557 2.09215 2.10461 2.10347 2.89419 2.09510 2.09175 2.10652 2.10300 2.86740 2.08646 2.08520 2.09013 2.08731 1.96297 2.03451 1.98102 1.88494 1.92257 1.90416 1.91479 1.85156 2.01351 1.88649 1.90532 1.89043 1.90599 1.85559 1.99563 1.92118 1.89927 1.89689 1.88688 1.85885 1.98736 1.91499 1.90059 1.91667 1.89219 1.84654 2.00830 1.90773 1.90978 1.88741 1.87787 1.86760 1.97577 1.90899 1.93144 1.88879 1.89349 1.86141 2.01131 1.91005 1.89360 1.89260 1.89589 1.85404 2.01309 1.91729 1.88604 1.89070 1.88797 1.86295 1.95154 1.92472 1.93381 1.90447 1.88068 1.86602 1.89688 1.91649 1.90924 1.91633 1.94347 1.88142 2.00240 1.92861 1.89761 1.86421 1.90717 1.85842 1.87866 1.91950 1.90852 1.92620 1.94492 1.88619 1.91931 1.91655 1.91495 1.89746 1.90763 1.90778 1.88298 1.87003 1.89994 1.95810 1.95822 1.89183 2.14703 1.92485 2.20923 2.98325 0.88677 -1.17466 2.93432 0.83515 -1.23343 -2.94451 1.22700 -0.81541 0.13406 -2.94237 1.01780 -1.10063 -3.11197 3.13133 1.01291 -0.99844 -1.13700 3.02776 1.01641 2.81963 -1.32271 0.70826 0.71692 2.85777 -1.39444 -1.30451 0.83634 2.86731 1.20522 -0.95085 -2.96435 -2.96167 1.16545 -0.84806 -0.94784 -3.10391 1.16577 1.06292 -3.09318 -1.05327 -1.09107 1.03602 3.07594 -3.10206 -0.97497 1.06494 -3.00887 1.16674 -0.87898 -0.85372 -2.96130 1.27617 1.15603 -0.95155 -2.99727 1.04581 -3.14079 -1.05845 -1.09222 1.00437 3.08671 -3.10392 -1.00734 1.07500 1.22025 -0.86697 -2.96418 -2.94395 1.25202 -0.84519 -0.93072 -3.01793 1.16804 -1.07272 1.06963 3.09584 1.06514 -3.07570 -1.04949 3.08104 -1.05980 0.96641 2.99017 -1.17069 0.89183 0.84301 2.96533 -1.25533 -1.16482 0.95751 3.02003 -0.84021 1.26829 -2.98123 -2.99665 -0.88816 1.14551 1.27337 -2.90132 -0.86765 -1.20009 0.89484 2.99059 2.94914 -1.23912 0.85664 0.92906 3.02398 -1.16345 -0.88639 1.16937 -2.97909 -3.02995 -0.97419 1.16054 1.24946 -2.97796 -0.84323 1.51635 -1.55720 -2.66803 0.54160 -0.58684 2.62280 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000007 0.005118 0.001088 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.013942e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 13 15 17 18 18 5 6 19 20 7 21 22 8 23 24 9 25 26 13 27 28 16 29 30 11 12 31 32 14 33 34 15 35 36 37 38 17 39 40 41 42 18 43 44 45 46 1.4699 1.4714 1.4956 1.3998 1.2538 1.5521 1.5489 1.1106 1.1083 1.5496 1.1096 1.1104 1.5476 1.1059 1.1096 1.5463 1.1058 1.1093 1.5341 1.1074 1.11 1.5616 1.1079 1.1071 1.5466 1.5454 1.1058 1.1099 1.5523 1.1095 1.1062 1.5338 1.1089 1.1071 1.1137 1.1131 1.5315 1.1087 1.1069 1.1147 1.1129 1.5173 1.1041 1.1034 1.106 1.1045 -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 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 13 17 5 5 5 6 6 19 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 13 13 27 7 7 7 16 16 29 11 11 11 12 12 31 10 10 10 14 14 33 10 10 10 15 15 35 1 1 1 8 8 37 11 11 11 17 17 39 1 1 1 12 12 41 9 9 9 18 18 43 2 2 2 14 14 45 2 2 3 1 2 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 15 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 13 27 28 27 28 28 16 29 30 29 30 30 12 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 8 37 38 37 38 38 17 39 40 39 40 40 12 41 42 41 42 42 18 43 44 43 44 44 14 45 46 45 46 46 3 16 16 112.4635 116.5652 113.5023 107.9991 110.156 109.1062 109.7025 106.0882 115.3623 108.0889 109.1691 108.3164 109.2042 106.3157 114.344 110.0695 108.8247 108.6804 108.1108 106.5056 113.8669 109.7207 108.8985 109.8177 108.4133 105.7966 115.0593 109.303 109.4249 108.152 107.5902 107.005 113.1966 109.3812 110.6678 108.2165 108.4848 106.6569 115.2416 109.4363 108.4987 108.4371 108.6247 106.2274 115.3384 109.8573 108.0623 108.3292 108.1724 106.7376 111.8131 110.2787 110.798 109.1204 107.7545 106.9164 108.6873 109.8028 109.3963 109.7999 111.3453 107.7973 114.7281 110.4991 108.7253 106.8112 109.2762 106.4793 107.6343 109.9776 109.3513 110.3651 111.4374 108.0722 109.967 109.8028 109.714 108.7201 109.3048 109.3116 107.8867 107.1465 108.8551 112.1902 112.1967 108.3969 123.0145 110.2857 126.5806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 13 13 13 18 18 18 17 17 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 11 11 11 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 39 39 39 40 40 40 9 9 43 43 44 1 1 1 1 1 1 2 2 2 2 2 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 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 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 14 14 14 14 14 14 14 14 14 16 16 16 16 16 13 13 13 15 15 15 17 17 17 18 18 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 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 8 37 38 12 41 42 14 45 46 3 16 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 13 27 28 13 27 28 13 27 28 16 29 30 16 29 30 16 29 30 1 37 38 1 37 38 1 37 38 18 43 44 18 43 44 18 43 44 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 17 39 40 17 39 40 17 39 40 1 41 42 1 41 42 1 41 42 2 45 46 2 45 46 2 45 46 2 3 2 3 2 170.922 50.7993 -67.312 168.2571 47.9856 -70.5375 -168.7068 70.3027 -46.7216 7.6809 -168.5851 58.3062 -63.0732 -178.3146 179.4095 58.0301 -57.2113 -65.1457 173.475 58.2336 161.5327 -75.8128 40.5543 41.0529 163.7074 -79.9255 -74.7677 47.8867 164.2538 69.0689 -54.4649 -169.8296 -169.6747 66.7915 -48.5732 -54.2918 -177.8255 66.8098 60.8416 -177.2769 -60.3989 -62.5643 59.3172 176.1953 -177.7859 -55.9044 60.9737 -172.3579 66.8926 -50.331 -48.8767 -169.6262 73.1502 66.2705 -54.479 -171.7026 59.8576 -180.0179 -60.7118 -62.6437 57.4808 176.7868 -177.9089 -57.7845 61.5216 69.9265 -49.6613 -169.8203 -168.6663 71.746 -48.413 -53.3129 -172.9007 66.9403 -61.4585 61.2903 177.3844 61.0306 -176.2205 -60.1265 176.5326 -60.7186 55.3755 171.2892 -67.1091 51.0659 48.2672 169.8689 -71.9561 -66.7697 54.832 173.007 -48.1372 72.6683 -170.8122 -171.6958 -50.8904 65.6292 72.9603 -166.2343 -49.7148 -68.75 51.2764 171.3588 168.9828 -70.9908 49.0916 53.2376 173.264 -66.6536 -50.7839 67.0047 -170.6817 -173.5972 -55.8085 66.5051 71.5937 -170.6177 -48.3041 86.8762 -89.2244 -152.8785 31.0208 -33.6244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 AuxInfo=1/0/N:5,4,7,6,10,11,9,8,12,14,16,13,15,17,18,3,1,2/CRV:15.3,16.1/rA:46OOO1CCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;;s10;s10;s1s8;s11;s1s12;s9;s2s14;s2s3s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.839174 0.000000 5.326449 2.308513 0.000000 3.580326 5.299452 5.071584 0.000000 4.885700 5.278759 4.744839 1.534609 0.000000 2.937965 5.219614 4.653639 1.530958 2.558636 0.000000 5.095792 4.145036 3.399242 2.595531 1.531757 3.112864 0.000000 2.409875 6.138365 5.815718 2.564666 3.916550 1.533528 4.614956 0.000000 5.001580 3.133012 3.246519 3.216416 2.558828 3.884151 1.531737 5.213959 0.000000 2.964680 3.282846 4.997401 5.014149 5.821798 4.978996 5.497181 5.127444 4.571954 0.000000 4.357265 2.869673 4.968325 6.202560 6.760872 6.166531 6.137644 6.485306 5.007352 1.529539 0.000000 2.401298 4.332280 5.667215 5.454915 6.514852 5.071500 6.339395 4.805853 5.692129 1.530880 2.563133 0.000000 1.423823 5.954461 6.199415 3.128150 4.623363 2.580624 5.244819 1.525593 5.424553 4.158433 5.630622 3.684419 0.000000 4.771065 2.422080 4.236608 6.663672 7.099361 6.355081 6.241736 6.765929 5.263026 2.596606 1.533665 3.169853 6.149387 0.000000 1.426595 5.235174 6.202836 4.734090 6.034906 4.319181 6.206905 3.698673 5.832146 2.519405 3.903586 1.526631 2.364128 4.564566 0.000000 5.759005 2.348613 2.417044 4.586732 3.913822 4.935570 2.537564 6.256936 1.528092 4.849879 4.835778 6.021517 6.449888 4.744233 6.494946 0.000000 4.510792 1.434233 2.733386 5.850683 6.104574 5.435284 5.092020 6.083177 4.315656 3.085972 2.585626 3.691163 5.803326 1.527231 4.771729 3.676248 0.000000 5.148259 1.363276 1.223815 4.850081 4.530154 4.748676 3.189298 5.911857 2.499360 4.281725 4.160715 5.229412 6.065432 3.683204 5.862291 1.508711 2.370696 0.000000 4.086631 6.359460 6.157020 1.097172 2.141417 2.157672 3.506636 2.692601 4.172175 5.761826 7.048411 6.094840 3.265571 7.617459 5.160766 5.606111 6.886389 5.941761 0.000000 3.147975 4.793271 5.050386 1.095442 2.168635 2.165364 2.894656 2.915764 2.954149 4.125224 5.342303 4.704565 2.921331 5.986578 4.076235 4.332241 5.368867 4.600929 1.756928 0.000000 5.528081 6.121695 5.233643 2.149410 1.097534 2.811320 2.144356 4.121358 3.478222 6.783338 7.740274 7.354407 5.111063 7.973992 6.779141 4.676182 6.879831 5.233073 2.433049 3.059004 0.000000 5.529724 5.742551 5.485531 2.154302 1.096939 3.489992 2.158718 4.697356 2.755714 6.171038 7.081646 7.006620 5.213618 7.587545 6.533889 4.195320 6.711370 5.083134 2.436282 2.476261 1.755131 0.000000 2.645083 4.254529 3.681024 2.164207 2.910554 1.096211 2.906925 2.161575 3.453247 4.318829 5.358914 4.462235 2.850686 5.383626 4.006925 4.246108 4.384493 3.817361 3.057441 2.441458 3.336275 3.877198 0.000000 3.917370 5.830103 4.835772 2.158383 2.682442 1.097160 3.225180 2.140274 4.339653 5.986481 7.091007 6.058565 3.493900 7.132582 5.329079 5.303353 6.061731 5.142295 2.591869 3.058649 2.500397 3.701474 1.759071 0.000000 4.758466 3.921468 2.719289 2.822548 2.165432 2.753249 1.094525 4.252740 2.175396 5.411453 6.035473 6.065822 5.014093 5.915896 5.963855 2.748709 4.629994 2.869269 3.806891 3.226276 2.515400 3.066497 2.318138 2.734006 0.000000 6.183904 4.773333 3.779229 3.505064 2.142927 4.043097 1.097524 5.566982 2.147485 6.489641 7.004169 7.389175 6.298456 7.029968 7.301532 2.780261 5.815574 3.659010 4.274216 3.893712 2.378329 2.504364 3.893350 3.938516 1.751769 0.000000 2.685861 6.368787 5.835370 3.481737 4.674607 2.134912 5.166553 1.097429 5.826827 5.507089 6.773211 4.972989 2.142349 6.842154 3.956815 6.683823 6.106899 6.123710 3.704470 3.871926 4.768487 5.566246 2.445471 2.412485 4.591746 6.076805 0.000000 3.350882 7.122387 6.738049 2.834449 4.145461 2.164398 5.123751 1.096286 5.857852 6.051652 7.458038 5.739761 2.151052 7.821623 4.501607 7.027238 7.148170 6.830664 2.527896 3.348565 4.165980 4.814025 3.065571 2.456677 4.880483 5.987222 1.762661 0.000000 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4.576246 5.755809 4.884994 5.413862 4.640067 2.931378 0.000000 3.528086 4.095295 6.087168 5.462891 6.371247 5.587091 6.216002 5.648041 5.242000 1.109909 2.170988 2.171538 4.523859 3.548720 2.837665 5.559956 4.086863 5.222322 6.068850 4.467186 7.371057 6.596520 5.033838 6.645799 6.230766 7.225534 6.139736 6.475093 5.688426 4.186928 1.772183 0.000000 5.018412 3.957353 6.118137 7.315426 8.019447 7.134327 7.439945 7.297742 6.365003 2.188290 1.109461 2.882796 6.355156 2.173385 4.328665 6.045600 3.522005 5.350999 8.111075 6.449815 8.980410 8.384688 6.290377 8.056507 7.237015 8.337341 7.494421 8.287578 6.937714 5.525733 3.098138 2.510146 0.000000 4.982537 2.681462 5.007060 6.351168 6.785833 6.407894 6.067663 6.918246 4.829720 2.162521 1.106172 3.534405 6.190914 2.168914 4.709466 4.441294 2.936641 4.016008 7.232113 5.480066 7.793203 7.059813 5.559750 7.282818 6.010664 6.877384 7.269657 7.883648 5.313730 4.096315 2.489462 2.445676 1.778030 0.000000 3.381860 5.226343 6.900142 6.660209 7.812337 6.235633 7.688803 5.815094 7.021344 2.192189 2.934455 1.108918 4.592104 3.670587 2.167180 7.199407 4.454035 6.395979 7.203421 5.890919 8.643551 8.286361 5.635304 7.220496 7.385624 8.750035 5.914614 6.699057 7.702214 6.003648 3.086510 2.478977 2.770408 3.891899 0.000000 2.584100 4.205997 5.474727 5.874769 6.932258 5.147184 6.655383 4.871305 6.198222 2.197449 2.820991 1.107108 4.021364 2.834114 2.148030 6.257629 3.158163 5.211663 6.564126 5.312049 7.656164 7.596814 4.385365 5.999900 6.149897 7.684355 4.770052 5.893005 7.062613 5.308373 2.595153 3.097717 3.157846 3.840580 1.780405 0.000000 2.123677 6.732717 7.193284 4.176367 5.709199 3.548300 6.426876 2.179755 6.671809 4.898141 6.344020 4.105071 1.113706 6.726765 2.636448 7.617436 6.315431 7.077203 4.092714 4.044957 6.086802 6.289962 3.861630 4.337827 6.141376 7.471080 2.472028 2.466504 7.341594 5.820028 4.554296 5.116376 6.888741 6.962067 4.753280 4.361136 0.000000 2.118064 5.902614 6.540802 2.872094 4.401947 2.889824 5.209316 2.198999 5.296273 4.254855 5.744355 4.046735 1.113102 6.349290 2.760107 6.423096 5.877836 6.190266 2.809248 2.470293 4.982655 4.790756 3.271872 3.889603 5.190527 6.262256 3.094900 2.514487 5.809063 4.410587 3.695274 4.272021 6.416875 6.104501 4.825717 4.554228 1.799208 0.000000 4.610880 3.390781 4.855138 7.105563 7.763082 6.456129 7.015792 6.641565 6.311320 2.989983 2.200919 3.023002 6.075015 1.108680 4.404907 5.780836 2.134689 4.570480 8.011314 6.540277 8.530086 8.416658 5.450119 7.161558 6.464330 7.869409 6.505915 7.735956 7.178816 5.652787 3.407320 3.967223 2.459515 3.086544 3.336573 2.380333 6.603646 6.523654 0.000000 5.730390 2.780350 4.538674 7.486232 7.841660 7.095503 6.853520 7.604867 5.893819 3.542362 2.176685 4.240672 7.129595 1.106900 5.626584 5.034501 2.165653 4.011775 8.481714 6.864883 8.680138 8.371757 6.049526 7.764348 6.442287 7.558247 7.619862 8.687598 6.631690 5.409343 3.820841 4.332911 2.527614 2.419297 4.571028 3.888346 7.829428 7.394937 1.775002 0.000000 2.127968 5.600900 6.946408 4.845197 6.211869 4.709555 6.565691 4.093900 6.139721 2.739458 4.245938 2.187535 2.619983 5.140721 1.114717 6.869148 5.283522 6.413751 5.098190 4.074616 6.997255 6.564271 4.532598 5.782962 6.464715 7.669810 4.564681 4.728881 6.687288 5.062294 2.885959 2.578789 4.572050 4.827260 2.588015 3.081738 2.810853 2.474433 5.154643 6.168480 0.000000 2.118615 6.147666 7.205015 5.667498 7.085715 5.033690 7.364769 4.092381 7.152572 3.520545 4.798550 2.199744 2.786670 5.271972 1.112858 7.716322 5.408054 6.943932 5.939380 5.156799 7.708854 7.653230 4.784701 5.958493 7.005350 8.466069 4.119847 4.790054 7.883347 6.153388 3.758493 3.798290 5.023549 5.654937 2.461072 2.551312 2.522777 3.287009 4.920229 6.342432 1.802970 0.000000 6.799784 3.288899 2.676050 5.182076 4.269018 5.490170 2.768263 6.935383 2.196765 6.186531 6.020353 7.306687 7.350839 5.715255 7.693699 1.104095 4.579521 2.143971 6.190082 5.101837 4.857616 4.560953 4.865493 5.618120 2.932192 2.611761 7.335865 7.644708 2.590223 3.094388 5.301451 6.663373 7.062432 5.462726 8.251337 7.219706 8.448729 7.279658 6.638553 5.822755 7.902058 8.692805 0.000000 6.326197 2.477100 3.291299 5.325737 4.782903 5.763629 3.531510 7.019539 2.195127 5.008395 4.694285 6.342314 7.050271 4.708615 6.914850 1.103430 3.969059 2.151000 6.329173 4.868166 5.655297 4.917365 5.056828 6.215540 3.812616 3.802602 7.511729 7.809035 2.436069 2.558810 4.292518 5.334508 5.660892 3.942616 7.159308 6.429635 8.126151 6.857884 5.758245 4.760210 7.003847 7.979748 1.800659 0.000000 3.226200 2.106041 2.915206 4.881115 5.444129 4.153278 4.716998 4.648098 4.327887 2.850996 2.942994 3.122086 4.493410 2.201913 3.821128 4.063319 1.106044 2.789926 5.859866 4.524757 6.125379 6.218468 3.083094 4.772610 4.067299 5.602937 4.594353 5.746203 5.342523 3.762865 2.369705 3.909014 3.878520 3.459587 4.071138 2.565014 5.282851 4.970667 2.471045 3.099948 4.567356 4.562840 4.886561 4.445740 0.000000 5.010106 2.127083 2.532858 6.274277 6.500272 5.575359 5.422653 6.256794 4.957583 4.147211 3.553860 4.569687 6.260003 2.200851 5.517440 4.114282 1.104549 2.647462 7.327698 5.992560 7.118191 7.265418 4.469484 5.979579 4.711156 6.062660 6.099310 7.339824 5.942236 4.705089 3.835528 5.177784 4.360313 3.867357 5.324002 3.891884 7.040526 6.736727 2.541117 2.464071 6.265608 6.197642 4.699537 4.398606 1.792897 0.000000 0.3688662 0.3475084 0.2079745 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= 234 234 234 234 234 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 13530 NPrTT= 66892 LenC2= 12424 LenP2D= 39021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.34D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 232 232 232 232 232 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -812.502208192483 -812.669357876262 -0.167149683779 -812.845369047660 -0.176011171398 -811.545275180418 1.300093867243 -812.816658614201 -1.271383433784 -812.974803172242 -0.158144558041 -812.975056314063 -0.000253141821 -812.975444949667 -0.000388635603 -812.975482500183 -0.000037550516 -812.975622355968 -0.000139855785 -812.975622276189 0.000000079779 -812.975622591948 -0.000000315760 -812.975622840748 -0.000000248800 -812.975622902861 -0.000000062113 -812.975622904042 -0.000000001181 -812.975622904101 -0.000000000059 -812.975622904104 -0.000000000003 -812.975622904 17 8.099566379821e+02 -4.837481318776e+03 1.743614524672e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907031. IVT= 188562 IEndB= 188562 NGot= 939524096 MDV= 548272974 LenX= 548272974 LenY= 548216837 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.49751571e-02 -8.92668520e-01 -9.10196075e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010611222 0.020203351 0.011965226 0.007109019 -0.002156060 -0.017677112 -0.005565093 -0.002582489 0.045557606 -0.000150327 0.003189222 0.001272046 -0.001692692 -0.000309989 0.000582202 0.000119833 -0.002209212 -0.002940866 -0.002747350 -0.000828620 -0.002565935 0.005373502 0.001535497 0.005476682 -0.007367222 0.002836733 0.001591385 0.003308811 -0.000834056 -0.000355247 -0.001883479 0.003070979 -0.004017639 -0.006118434 0.005310539 -0.004044269 -0.016903236 0.004881463 0.003500648 0.004795865 0.004974062 -0.005307296 0.016357956 -0.008136204 0.003149269 0.015830750 0.005183676 -0.004515174 0.011255137 -0.024685731 0.014414236 -0.010105360 0.023241966 -0.036775330 -0.007031312 -0.003606005 -0.003136351 0.005365202 -0.003893168 -0.004639299 -0.006562695 0.002311008 0.003816671 -0.001131337 0.003246126 -0.008141680 0.005519690 -0.000396000 0.002179142 -0.004116365 0.005330252 0.004403010 0.002596131 -0.001671064 0.006643996 0.000114337 0.007676612 0.000799797 0.000146460 -0.004233785 0.006426131 -0.007271417 -0.001977441 -0.002970714 -0.001343523 0.001512425 -0.006951474 0.001998809 -0.007017654 -0.002021019 -0.004454611 0.003663762 0.003165140 -0.002677121 -0.002197599 -0.007415344 0.005092520 -0.006200117 -0.001861264 0.000796937 0.005216036 -0.003188561 0.004184091 -0.006735872 -0.001400531 0.000781910 -0.000770236 0.007585252 -0.005022423 -0.011056280 0.001121244 -0.003647583 0.000139000 -0.011804587 -0.000733323 -0.003606720 0.006799509 0.007016060 0.001927964 0.000004414 -0.002518520 -0.002656979 -0.011335726 -0.002363313 -0.012271389 0.003239383 -0.005259245 0.004219333 0.003236652 0.003667365 -0.001689768 -0.004880176 -0.006235356 -0.000554029 0.004257340 0.000859729 0.002606462 0.006758612 0.045557606 0.008257971 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -812.989268355826 -812.989295337947 -0.000026982120 -812.989295258681 0.000000079266 -812.989295504703 -0.000000246022 -812.989295575671 -0.000000070969 -812.989295591412 -0.000000015741 -812.989295592111 -0.000000000699 -812.989295592174 -0.000000000063 -812.989295592 8 8.087743263721e+02 -4.802340005368e+03 1.726912148500e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907031. IVT= 188562 IEndB= 188562 NGot= 939524096 MDV= 548272974 LenX= 548272974 LenY= 548216837 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= 27966 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.792997 -18.752882 -18.749333 -10.016512 -9.942236 -9.937056 -9.934692 -9.904638 -9.896250 -9.895663 -9.890573 -9.888342 -9.886736 -9.884245 -9.882366 -9.881973 -9.880669 -9.878806 -0.993725 -0.921431 -0.917148 -0.735435 -0.725288 -0.717603 -0.688862 -0.680832 -0.636222 -0.630849 -0.586048 -0.580567 -0.549929 -0.536740 -0.515238 -0.505377 -0.484607 -0.482697 -0.443089 -0.438114 -0.421628 -0.419617 -0.412717 -0.407187 -0.398406 -0.394785 -0.382148 -0.377792 -0.369936 -0.364748 -0.360731 -0.353707 -0.342166 -0.334496 -0.327669 -0.320913 -0.317020 -0.309957 -0.308897 -0.300830 -0.295452 -0.287639 -0.282207 -0.277006 -0.273277 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5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 1.13239 0.85939 0.94162 0.92470 0.97564 1.16217 1.27098 0.20326 0.37676 0.44446 1.13241 0.85927 0.95116 0.89886 1.19189 1.03994 1.18063 0.39942 0.22570 0.39257 1.13253 0.85916 0.97571 0.85649 1.08617 1.22020 1.06993 0.39938 0.42860 0.22279 1.17431 0.81426 0.72350 0.62203 0.91052 0.86502 0.87583 0.19341 0.08841 0.13048 1.17432 0.81421 0.72211 0.64483 0.87810 0.85735 0.91004 0.13741 0.09151 0.18075 1.17429 0.81426 0.72382 0.62008 0.92516 0.86181 0.86988 0.19187 0.07575 0.09717 1.17428 0.81426 0.72198 0.63238 0.85503 0.90390 0.90183 0.05116 0.15088 0.17943 1.17429 0.81419 0.72430 0.63718 0.89798 0.86189 0.89969 0.17208 0.07492 0.17436 1.17432 0.81423 0.72509 0.63180 0.83924 0.91818 0.88991 0.04661 0.20519 0.16383 1.17429 0.81425 0.72262 0.63437 0.88208 0.88664 0.89069 0.10804 0.13595 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0.51437 0.31355 0.51570 0.28837 0.50882 0.27413 0.50974 0.26013 0.51335 0.24151 0.51194 0.25024 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 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.291370 -0.271845 -0.250943 -0.397776 -0.410635 -0.354089 -0.385134 -0.430881 -0.408399 -0.378862 -0.371972 -0.422656 -0.257349 -0.424275 -0.242638 -0.493587 -0.289715 0.265137 0.184608 0.210246 0.195560 0.187187 0.228675 0.194768 0.250535 0.190048 0.213496 0.183184 0.212926 0.225341 0.238001 0.186211 0.187688 0.217004 0.194271 0.218418 0.184757 0.201011 0.203073 0.211847 0.172078 0.195925 0.217041 0.230129 0.245140 0.237818 0.00000 -1.84542930e-01 -9.15054883e-01 -9.24250866e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4691 -2.3258 -2.3492 3.3389 -105.2493 -106.5043 -115.8369 -1.5632 0.2720 -5.7986 3.9475 2.6925 -6.6400 -1.5632 0.2720 -5.7986 16.0781 -8.7118 2.4005 -0.5867 -8.2789 13.9111 3.8312 -7.9231 -22.9411 -6.4168 -3373.9113 -3240.1623 -680.9528 120.4411 31.7260 112.0964 -28.3935 16.5620 -8.2354 -1114.8771 -680.1403 -708.4086 6.7584 -14.1531 22.5710 0 -812.9892956 8.446E-9 1.381E-5 2.9348734,2.0018392,-4.9367126,-1.1622196,0.2022388,-4.3111279 C01 [X(C15H28O3)] -0.1845429 -0.9150549 -0.9242509 @ -0.000004698 -0.000020505 0.000012735 -0.000004668 -0.000008520 0.000026582 -0.000017407 0.000012864 0.000064395 0.000002214 0.000000737 0.000012949 0.000007852 0.000002761 -0.000003894 -0.000009986 -0.000004157 -0.000009318 -0.000019073 -0.000002775 0.000003086 0.000010937 0.000016682 -0.000005401 0.000044816 0.000021594 0.000031829 -0.000011988 -0.000013789 -0.000003017 0.000007395 0.000006600 -0.000004249 0.000009507 0.000016667 -0.000009567 -0.000004166 0.000012715 0.000014907 0.000005758 -0.000005504 -0.000011324 0.000006933 0.000020828 0.000009198 -0.000033106 0.000007097 -0.000038670 0.000007737 0.000021984 -0.000023731 0.000029853 -0.000030018 -0.000075645 -0.000005615 -0.000003917 0.000003927 -0.000002575 -0.000003543 -0.000008524 -0.000000325 -0.000000275 0.000006796 -0.000003603 -0.000005126 -0.000002943 0.000005092 0.000005722 0.000005761 -0.000000717 0.000004668 0.000005261 0.000000876 -0.000002935 -0.000000970 -0.000006002 0.000001232 -0.000007361 0.000008753 -0.000003318 0.000000456 -0.000007631 -0.000000754 0.000004598 -0.000006452 -0.000009546 -0.000012298 -0.000007697 -0.000012471 -0.000011407 -0.000000938 0.000000021 0.000002556 0.000002481 -0.000000146 -0.000001798 -0.000002554 -0.000005404 0.000001508 -0.000003611 0.000000348 -0.000001521 0.000003247 -0.000004586 0.000004845 0.000003232 -0.000002395 0.000007187 -0.000008425 -0.000006656 0.000001981 0.000008805 -0.000006649 -0.000005444 0.000000961 0.000001040 0.000004072 -0.000000025 0.000005263 -0.000002058 -0.000007890 -0.000009109 -0.000000675 0.000001632 -0.000005330 0.000005638 0.000004069 0.000004712 -0.000000053 0.000003925 -0.000003540 0.000001663 -0.000003040 0.000005755 0.000001731 -0.000003883 0.000001678 0.000006206 228.1586999999999 AuxInfo=1/0/N:5,4,7,6,10,11,9,8,12,14,16,13,15,17,18,3,1,2/CRV:15.3,16.1/rA:46OOO1CCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;;s10;s10;s1s8;s11;s1s12;s9;s2s14;s2s3s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000074408 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C15H28O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:5,4,7,6,10,11,9,8,12,14,16,13,15,17,18,3,1,2/CRV:15.3,16.1/rA:46OOO1CCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;;s10;s10;s1s8;s11;s1s12;s9;s2s14;s2s3s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30088.inp" -scrdir="/scratch/" chk=000074408-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 000074408 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 16 16 16 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000262 0.000066 0.118882 0.025407 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.268406e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1453.6642384799 236 544 236 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 46 46 46 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 0 228.1586999999999 AuxInfo=1/0/N:5,4,7,6,10,11,9,8,12,14,16,13,15,17,18,3,1,2/CRV:15.3,16.1/rA:46OOO1CCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;;s10;s10;s1s8;s11;s1s12;s9;s2s14;s2s3s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.686345 0.000000 5.410501 2.333267 0.000000 3.706262 5.127995 5.016325 0.000000 5.049188 5.196665 4.710220 1.552149 0.000000 3.003722 4.953412 4.542959 1.548938 2.593432 0.000000 5.282722 4.096748 3.377287 2.621229 1.549581 3.149230 0.000000 2.441098 5.886181 5.736634 2.602052 3.961620 1.547629 4.673358 0.000000 5.227518 3.177866 3.309909 3.258187 2.594469 3.931352 1.546305 5.301664 0.000000 3.014676 3.336764 5.241329 5.243264 6.127868 5.104507 5.819473 5.217941 4.951995 0.000000 4.349463 2.906334 5.078293 6.340013 6.971576 6.169110 6.343572 6.479207 5.296522 1.546610 0.000000 2.425901 4.385526 5.917580 5.639903 6.766573 5.170516 6.626737 4.861679 6.043196 1.545354 2.611232 0.000000 1.469862 5.771948 6.215590 3.170821 4.689595 2.599980 5.340709 1.534111 5.558833 4.252698 5.678082 3.756085 0.000000 4.634061 2.447299 4.243733 6.621853 7.133163 6.167207 6.293265 6.570111 5.435520 2.618473 1.552267 3.206955 6.047392 0.000000 1.471368 5.194661 6.387136 4.897188 6.244909 4.424353 6.448207 3.772504 6.119895 2.549971 3.952574 1.533847 2.445023 4.548119 0.000000 5.892222 2.394686 2.478277 4.618821 3.984365 4.940034 2.594576 6.289168 1.561582 5.105435 4.992456 6.272424 6.524024 4.828850 6.690878 0.000000 4.217710 1.495569 2.771221 5.619978 5.981512 5.063975 5.036755 5.693372 4.404475 3.073056 2.596925 3.656165 5.505554 1.531520 4.625672 3.778853 0.000000 5.194213 1.399822 1.253822 4.767387 4.483482 4.613445 3.145162 5.814153 2.521705 4.502507 4.284822 5.452079 6.047528 3.740220 6.006779 1.517317 2.463483 0.000000 4.178794 6.201347 6.109651 1.110610 2.169782 2.181471 3.547259 2.713371 4.228324 5.974435 7.194809 6.246784 3.268965 7.579634 5.285159 5.661982 6.650005 5.875759 0.000000 3.302886 4.642354 5.037167 1.108259 2.196105 2.187446 2.926925 2.976584 2.998418 4.374579 5.515053 4.920570 2.993585 6.000855 4.267087 4.354020 5.190463 4.543340 1.773096 0.000000 5.667029 6.028449 5.171831 2.170245 1.109626 2.845230 2.170990 4.146666 3.522864 7.069140 7.923376 7.577757 5.155086 7.965190 6.964571 4.762380 6.718063 5.177732 2.462808 3.093115 0.000000 5.715793 5.730305 5.494694 2.184942 1.110389 3.538279 2.183146 4.759060 2.796844 6.525422 7.371100 7.296600 5.293879 7.707805 6.768328 4.294119 6.670520 5.083784 2.474497 2.513410 1.776656 0.000000 2.686280 3.954007 3.593793 2.190428 2.978203 1.105931 2.981824 2.171322 3.516228 4.393667 5.294049 4.533958 2.863222 5.145465 4.087838 4.245985 3.980765 3.680229 3.086453 2.452273 3.412811 3.950705 0.000000 3.978031 5.531204 4.640176 2.177092 2.690340 1.109646 3.213036 2.166598 4.343014 6.103183 7.062412 6.145989 3.526519 6.891334 5.433427 5.270535 5.646730 4.948824 2.640842 3.082606 2.509869 3.730353 1.775306 0.000000 4.905204 3.776995 2.625719 2.837098 2.186413 2.771356 1.105798 4.290229 2.184779 5.655637 6.132862 6.293405 5.088121 5.851228 6.162840 2.758825 4.465093 2.751748 3.838884 3.244612 2.547232 3.098287 2.379554 2.700011 0.000000 6.376414 4.783852 3.756023 3.548295 2.178367 4.087592 1.109308 5.627173 2.169162 6.835009 7.237750 7.692136 6.399955 7.108104 7.553990 2.874229 5.810549 3.641929 4.335436 3.945866 2.417611 2.550674 3.976849 3.929335 1.766694 0.000000 2.687410 6.112695 5.766571 3.541743 4.746130 2.180481 5.254824 1.107381 5.941311 5.557491 6.711071 4.987548 2.153673 6.587562 3.999611 6.734525 5.683185 6.039661 3.744553 3.950935 4.819097 5.651230 2.493158 2.463781 4.662466 6.162053 0.000000 3.388350 6.885639 6.650715 2.856117 4.165245 2.184018 5.162232 1.110015 5.929050 6.163393 7.486390 5.804025 2.148226 7.653520 4.574695 7.060664 6.778254 6.732044 2.528410 3.397033 4.162468 4.847111 3.088620 2.500438 4.906517 6.027030 1.782528 0.000000 6.029707 4.028386 4.313951 3.740766 2.897312 4.716340 2.180749 6.051685 1.107943 5.589238 5.926771 6.784424 6.241948 6.243897 6.824547 2.178943 5.353410 3.459818 4.535515 3.421093 3.820177 2.658648 4.465780 5.121448 3.090723 2.459528 6.798106 6.557846 0.000000 4.317588 2.872919 3.581981 2.890805 2.789518 3.547583 2.196657 4.717476 1.107140 3.950977 4.478503 5.044753 4.720918 4.817833 5.095314 2.181878 3.951803 2.693607 3.862374 2.311593 3.839996 3.023108 3.091434 4.218518 2.622166 3.093719 5.408176 5.410197 1.776657 0.000000 2.588387 2.747222 4.430773 4.221830 5.041106 4.131796 4.725404 4.461942 3.937400 1.105795 2.180132 2.166054 3.716623 2.879084 2.686239 4.231614 2.753944 3.694323 5.031018 3.393825 5.979561 5.480588 3.409794 5.113921 4.576246 5.755809 4.884994 5.413862 4.640067 2.931377 0.000000 3.528086 4.095295 6.087168 5.462890 6.371247 5.587091 6.216002 5.648040 5.242000 1.109908 2.170989 2.171537 4.523859 3.548720 2.837665 5.559957 4.086863 5.222322 6.068849 4.467186 7.371057 6.596520 5.033837 6.645798 6.230766 7.225533 6.139736 6.475092 5.688425 4.186927 1.772183 0.000000 5.018412 3.957354 6.118137 7.315426 8.019447 7.134327 7.439945 7.297742 6.365004 2.188290 1.109461 2.882795 6.355157 2.173385 4.328664 6.045601 3.522006 5.350999 8.111075 6.449815 8.980410 8.384689 6.290377 8.056507 7.237015 8.337341 7.494421 8.287578 6.937714 5.525733 3.098138 2.510146 0.000000 4.982537 2.681462 5.007059 6.351167 6.785833 6.407894 6.067663 6.918246 4.829720 2.162521 1.106172 3.534405 6.190915 2.168913 4.709465 4.441294 2.936641 4.016009 7.232113 5.480066 7.793203 7.059814 5.559749 7.282818 6.010665 6.877384 7.269657 7.883648 5.313729 4.096315 2.489462 2.445676 1.778030 0.000000 3.381860 5.226343 6.900141 6.660208 7.812337 6.235633 7.688803 5.815093 7.021344 2.192189 2.934455 1.108918 4.592103 3.670587 2.167179 7.199407 4.454035 6.395979 7.203420 5.890918 8.643551 8.286361 5.635304 7.220496 7.385624 8.750034 5.914613 6.699056 7.702213 6.003647 3.086509 2.478977 2.770408 3.891899 0.000000 2.584100 4.205998 5.474727 5.874769 6.932259 5.147184 6.655383 4.871305 6.198223 2.197449 2.820991 1.107108 4.021364 2.834114 2.148030 6.257629 3.158164 5.211664 6.564126 5.312049 7.656165 7.596815 4.385366 5.999900 6.149898 7.684355 4.770052 5.893005 7.062613 5.308373 2.595153 3.097717 3.157846 3.840580 1.780405 0.000000 2.123678 6.732718 7.193284 4.176366 5.709199 3.548299 6.426876 2.179755 6.671809 4.898141 6.344020 4.105071 1.113706 6.726765 2.636448 7.617437 6.315431 7.077203 4.092714 4.044957 6.086802 6.289963 3.861630 4.337827 6.141377 7.471080 2.472028 2.466503 7.341593 5.820028 4.554297 5.116376 6.888741 6.962067 4.753280 4.361136 0.000000 2.118064 5.902615 6.540802 2.872094 4.401947 2.889824 5.209316 2.198999 5.296273 4.254855 5.744355 4.046735 1.113102 6.349290 2.760107 6.423096 5.877836 6.190266 2.809247 2.470294 4.982656 4.790757 3.271872 3.889603 5.190528 6.262256 3.094900 2.514486 5.809063 4.410587 3.695274 4.272021 6.416875 6.104502 4.825717 4.554228 1.799208 0.000000 4.610880 3.390782 4.855138 7.105563 7.763082 6.456129 7.015792 6.641565 6.311321 2.989984 2.200919 3.023001 6.075016 1.108680 4.404907 5.780837 2.134689 4.570481 8.011314 6.540277 8.530087 8.416659 5.450119 7.161558 6.464331 7.869409 6.505915 7.735956 7.178817 5.652787 3.407320 3.967223 2.459515 3.086544 3.336573 2.380334 6.603646 6.523654 0.000000 5.730390 2.780350 4.538673 7.486232 7.841660 7.095503 6.853520 7.604866 5.893819 3.542362 2.176685 4.240672 7.129595 1.106899 5.626583 5.034501 2.165652 4.011775 8.481714 6.864883 8.680138 8.371757 6.049525 7.764347 6.442287 7.558247 7.619861 8.687597 6.631690 5.409342 3.820840 4.332911 2.527615 2.419296 4.571028 3.888346 7.829428 7.394936 1.775002 0.000000 2.127968 5.600901 6.946408 4.845196 6.211869 4.709555 6.565691 4.093899 6.139721 2.739459 4.245939 2.187536 2.619982 5.140721 1.114717 6.869149 5.283523 6.413751 5.098189 4.074616 6.997255 6.564272 4.532598 5.782962 6.464715 7.669810 4.564680 4.728880 6.687287 5.062294 2.885959 2.578789 4.572050 4.827260 2.588014 3.081737 2.810852 2.474433 5.154643 6.168480 0.000000 2.118615 6.147667 7.205014 5.667497 7.085715 5.033689 7.364769 4.092381 7.152572 3.520546 4.798550 2.199744 2.786670 5.271973 1.112858 7.716323 5.408055 6.943932 5.939379 5.156798 7.708854 7.653230 4.784701 5.958493 7.005350 8.466069 4.119847 4.790053 7.883347 6.153387 3.758493 3.798290 5.023550 5.654937 2.461072 2.551312 2.522776 3.287009 4.920230 6.342432 1.802970 0.000000 6.799784 3.288899 2.676050 5.182076 4.269018 5.490170 2.768263 6.935383 2.196766 6.186530 6.020352 7.306686 7.350840 5.715254 7.693698 1.104094 4.579521 2.143970 6.190082 5.101837 4.857616 4.560953 4.865493 5.618120 2.932192 2.611761 7.335864 7.644707 2.590224 3.094388 5.301450 6.663373 7.062432 5.462726 8.251336 7.219706 8.448729 7.279657 6.638553 5.822754 7.902058 8.692805 0.000000 6.326196 2.477099 3.291299 5.325737 4.782903 5.763628 3.531509 7.019538 2.195127 5.008394 4.694284 6.342313 7.050270 4.708614 6.914850 1.103429 3.969059 2.150999 6.329172 4.868165 5.655296 4.917365 5.056827 6.215539 3.812616 3.802602 7.511728 7.809034 2.436069 2.558809 4.292517 5.334507 5.660892 3.942615 7.159307 6.429634 8.126151 6.857884 5.758245 4.760210 7.003846 7.979747 1.800658 0.000000 3.226199 2.106041 2.915205 4.881114 5.444129 4.153278 4.716997 4.648098 4.327888 2.850996 2.942994 3.122086 4.493410 2.201913 3.821128 4.063319 1.106044 2.789926 5.859865 4.524756 6.125379 6.218468 3.083093 4.772610 4.067299 5.602936 4.594352 5.746203 5.342523 3.762864 2.369704 3.909014 3.878520 3.459587 4.071138 2.565015 5.282851 4.970667 2.471046 3.099948 4.567356 4.562841 4.886561 4.445739 0.000000 5.010105 2.127083 2.532858 6.274276 6.500272 5.575358 5.422653 6.256794 4.957584 4.147211 3.553860 4.569687 6.260003 2.200851 5.517439 4.114283 1.104549 2.647463 7.327698 5.992560 7.118192 7.265419 4.469484 5.979579 4.711156 6.062660 6.099309 7.339824 5.942237 4.705089 3.835527 5.177784 4.360313 3.867357 5.324001 3.891884 7.040526 6.736727 2.541117 2.464070 6.265608 6.197642 4.699537 4.398606 1.792897 0.000000 C15H28O3 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 0 228.1586999999999 AuxInfo=1/0/N:5,4,7,6,10,11,9,8,12,14,16,13,15,17,18,3,1,2/CRV:15.3,16.1/rA:46OOO1CCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;;s10;s10;s1s8;s11;s1s12;s9;s2s14;s2s3s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3688662 0.3475084 0.2079745 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= 13530 NPrTT= 66892 LenC2= 12424 LenP2D= 39021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.34D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 232 232 232 232 232 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -812.543089779085 -812.696763633824 -0.153673854739 -812.827708499672 -0.130944865848 -811.643369848921 1.184338650751 -812.856933426721 -1.213563577800 -812.985079525562 -0.128146098841 -812.988357099747 -0.003277574185 -812.989008794981 -0.000651695234 -812.989113529510 -0.000104734529 -812.989119848470 -0.000006318960 -812.989311280464 -0.000191431995 -812.989311349860 -0.000000069395 -812.989311466158 -0.000000116299 -812.989311625245 -0.000000159086 -812.989311640657 -0.000000015412 -812.989311641303 -0.000000000646 -812.989311641392 -0.000000000089 -812.989311641360 0.000000000032 -812.989311641 18 8.087742317510e+02 -4.802339916753e+03 1.726912134880e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907431. IVT= 188962 IEndB= 188962 NGot= 939524096 MDV= 548272574 LenX= 548272574 LenY= 548216437 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= 27966 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397731706. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 1.61D+02 4.12D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 2.48D+01 1.70D+00. 138 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 6.46D-02 1.70D-02. 138 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 1.43D-05 2.88D-04. 56 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 8.02D-10 2.10D-06. 3 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 3.82D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 611 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.571 -0.910 170.819 0.521 1.700 146.042 276.960 -3.236 244.852 11.238 -0.756 268.542 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4285.200S Tue Jun 6 17:31:09 2017 -18.79300 -18.75289 -18.74932 -10.01650 -9.94224 -9.93706 -9.93469 -9.90464 -9.89626 -9.89567 -9.89057 -9.88834 -9.88675 -9.88425 -9.88237 -9.88198 -9.88067 -9.87881 -0.99372 -0.92144 -0.91714 -0.73544 -0.72529 -0.71760 -0.68886 -0.68083 -0.63622 -0.63085 -0.58605 -0.58057 -0.54993 -0.53674 -0.51524 -0.50538 -0.48461 -0.48270 -0.44309 -0.43811 -0.42163 -0.41962 -0.41272 -0.40719 -0.39841 -0.39479 -0.38215 -0.37779 -0.36994 -0.36475 -0.36073 -0.35371 -0.34217 -0.33450 -0.32767 -0.32091 -0.31702 -0.30996 -0.30890 -0.30083 -0.29545 -0.28764 -0.28221 -0.27701 -0.27328 -0.26954 -0.26721 -0.26211 -0.26040 -0.25327 -0.24255 -0.21357 -0.19663 -0.03762 0.04639 0.05920 0.07631 0.09123 0.09230 0.09340 0.09738 0.10501 0.11329 0.11774 0.12272 0.13129 0.13387 0.13651 0.14126 0.14797 0.15120 0.15713 0.15802 0.16182 0.16283 0.16657 0.16966 0.17171 0.17596 0.17764 0.17930 0.18466 0.18590 0.19363 0.19648 0.20137 0.20705 0.20851 0.20994 0.21808 0.22104 0.22815 0.23124 0.23699 0.24354 0.24717 0.25352 0.25730 0.26318 0.26828 0.28019 0.29073 0.29647 0.30618 0.30979 0.31426 0.32223 0.32956 0.33315 0.33442 0.34424 0.34734 0.35221 0.35759 0.36834 0.38013 0.38607 0.39740 0.40167 0.41302 0.41759 0.42062 0.42771 0.43371 0.44104 0.45200 0.45400 0.46343 0.46964 0.47126 0.48058 0.48793 0.49892 0.50790 0.52370 0.52700 0.54119 0.55270 0.57020 0.58173 0.60275 0.61233 0.63263 0.65622 0.70657 0.71570 0.73086 0.77077 0.79013 0.82277 0.84758 0.85632 0.86847 0.87618 0.88399 0.90306 0.91052 0.91363 0.91993 0.94155 0.95632 0.96554 0.97976 0.98959 1.00118 1.01751 1.03236 1.05058 1.05606 1.07240 1.07698 1.08595 1.09626 1.10230 1.12036 1.13767 1.13856 1.14914 1.15120 1.15588 1.15885 1.18485 1.18797 1.21500 1.24520 1.26240 1.26753 1.30312 1.31715 1.32579 1.33138 1.34692 1.36825 1.40381 1.43307 1.45383 1.51499 1.69667 1.76146 1.79054 22.41420 22.47463 22.49697 22.52739 22.54572 22.58720 22.59192 22.62928 22.64308 22.66096 22.66549 22.67513 22.68340 22.69059 22.69579 41.52304 41.54333 41.55615 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 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.291259 -0.271876 -0.251071 -0.398201 -0.410633 -0.353630 -0.384843 -0.431011 -0.408775 -0.379138 -0.371954 -0.422521 -0.257354 -0.424299 -0.242743 -0.493594 -0.289854 0.265484 0.184662 0.210329 0.195584 0.187181 0.228563 0.194732 0.250426 0.190042 0.213495 0.183201 0.212972 0.225425 0.238137 0.186240 0.187701 0.217025 0.194249 0.218400 0.184720 0.201046 0.203093 0.211841 0.172107 0.195929 0.217023 0.230140 0.245199 0.237810 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 O C C C C C C C C C C C C C C C -0.291259 -0.271876 -0.251071 -0.003210 -0.027868 0.069666 0.055625 -0.034315 0.029622 0.045239 0.032771 -0.009872 0.128411 -0.009365 0.125293 -0.046431 0.193155 0.265484 0.00000 -5.02691357e-01 7.69101185e-01 -9.38763443e-01 1.88570775e+02 -9.10296904e-01 1.70819459e+02 5.20759627e-01 1.70034105e+00 1.46041726e+02 -6.6607 -4.6874 -0.0006 -0.0005 0.0003 8.1030 20.2241 40.0171 40.8213 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0818 39.1990 40.5789 53.4020 77.6277 90.5228 122.7886 133.1244 139.9557 154.5217 166.8643 188.4018 209.2291 214.2092 223.1301 242.9190 263.4918 281.3147 292.2693 306.6819 341.4818 361.8433 403.2203 424.9745 478.8627 484.7644 514.5464 558.5145 583.5802 694.8344 704.0367 715.1489 744.1337 761.5599 789.1891 799.1127 810.4568 835.1059 840.3607 872.5288 878.0033 884.4265 917.6263 923.0823 956.6120 963.0205 984.1407 1001.1633 1012.4981 1023.1596 1024.9880 1040.2787 1065.5286 1072.1769 1087.7156 1095.9449 1100.1370 1115.7525 1120.6233 1130.4133 1136.7339 1154.5990 1168.0466 1181.3763 1185.1482 1200.4626 1214.2605 1223.5580 1240.8725 1250.5824 1267.1967 1278.6038 1285.5484 1287.4414 1290.7369 1304.6255 1310.2256 1310.7271 1319.5938 1339.0478 1345.1859 1348.6161 1351.1667 1354.5684 1363.9239 1366.7724 1368.2209 1378.1735 1400.1911 1447.9380 1452.3753 1452.8583 1461.2860 1461.7228 1465.1585 1468.6342 1468.7900 1472.5024 1475.3853 1481.5740 1484.3874 1489.3018 1496.1442 1635.0110 2906.8394 2918.9175 2951.2767 2957.2108 2959.3879 2963.9678 2967.8083 2970.0463 2975.5162 2978.8246 2979.6034 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