Gaussian 09 GINC-KIMIK2124 CBGUSER 000061746 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 250.18739999999985 0 1 AuxInfo=1/0/N:13,11,12,19,20,17,18,10,8,7,6,9,4,15,16,14,5,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3,19.1/rA:43OO1NCCCCCC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s8;s7s9;s5;s5;s9;s1s2;s14;s3s15;s15;s16;s17;s18s19;s4;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s17;s18;s19;s20;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29151.inp" -scrdir="/scratch/" chk=000061746.chk nprocshared=8 mem=31GB #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 000061746 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 15 15 16 17 17 18 18 19 19 20 5 14 14 16 42 43 5 6 7 21 11 12 8 22 23 10 24 25 9 26 27 10 13 28 29 30 31 32 33 34 35 36 37 15 16 17 18 19 38 20 39 20 40 41 1.4285 1.3586 1.2213 1.4128 1.0104 1.0117 1.5271 1.532 1.5371 1.1002 1.5284 1.5275 1.5319 1.098 1.0947 1.5008 1.0964 1.0963 1.5082 1.0966 1.0973 1.3441 1.5 1.087 1.096 1.0965 1.0939 1.0967 1.0945 1.0962 1.0948 1.095 1.0949 1.4847 1.381 1.3822 1.395 1.3949 1.0861 1.3949 1.0871 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 16 16 42 5 5 5 6 6 7 1 1 1 4 4 11 4 4 4 8 8 22 4 4 4 10 10 24 6 6 6 9 9 26 8 8 10 7 7 9 5 5 5 29 29 30 5 5 5 32 32 33 9 9 9 35 35 36 1 1 2 14 14 16 3 3 15 15 15 19 16 16 20 17 17 20 18 18 19 1 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 42 43 43 6 7 21 7 21 21 4 11 12 11 12 12 8 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 10 13 13 9 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 2 15 15 16 17 17 15 18 18 19 38 38 20 39 39 20 40 40 19 41 41 115.7951 120.8352 119.6878 119.4638 111.1871 110.7817 108.8834 110.2165 107.5465 108.1092 108.6064 108.5073 107.4964 110.9264 110.6302 110.5647 111.2053 110.2278 112.1791 108.9 107.3104 106.848 113.2173 109.446 111.7593 107.7499 107.4189 106.9826 113.7296 108.3659 109.3225 109.8291 108.3407 107.0444 121.9266 116.1495 121.9238 123.6762 116.4893 119.8341 111.736 110.7242 114.0971 108.1393 106.5569 105.1921 110.893 113.6429 112.2502 104.8875 108.4564 106.2854 110.2361 112.1758 110.3087 107.7234 108.5356 107.7392 126.2305 110.5076 123.2619 120.3858 117.6651 121.9491 121.857 119.1117 119.0313 119.012 122.7198 118.2606 120.0038 120.7716 119.2246 120.0011 120.0191 119.9793 120.0027 120.0134 119.9839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 5 5 42 42 43 43 6 6 6 7 7 7 21 21 21 5 5 5 7 7 7 21 21 21 5 5 5 6 6 6 21 21 21 1 1 1 4 4 4 12 12 12 1 1 1 4 4 4 11 11 11 4 4 4 22 22 22 23 23 23 4 4 24 24 25 25 6 6 26 26 27 27 8 8 13 13 8 8 8 10 10 10 1 1 2 2 14 14 17 17 14 14 16 16 3 3 15 15 15 15 38 38 16 16 39 39 17 17 40 40 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 14 14 16 16 16 16 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 11 12 2 15 15 18 15 18 1 11 12 1 11 12 1 11 12 8 22 23 8 22 23 8 22 23 10 24 25 10 24 25 10 24 25 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 9 26 27 9 26 27 9 26 27 9 28 9 28 9 28 10 13 10 13 10 13 7 28 7 28 35 36 37 35 36 37 16 17 16 17 3 18 3 18 19 38 19 38 20 39 20 39 20 40 20 40 19 41 19 41 18 41 18 41 179.9937 -59.335 60.263 0.0153 -179.942 1.1224 -178.8952 179.7906 -0.227 -63.7516 177.0838 54.0044 59.1714 -59.9932 176.9274 177.9338 58.7692 -64.3102 -177.7782 61.3417 -57.5909 58.9745 -61.9056 179.1618 -58.6605 -179.5406 61.5268 -167.6922 72.093 -46.2296 -44.2088 -164.4235 77.2538 73.0781 -47.1367 -165.4593 -41.0434 -161.6529 79.9125 78.1807 -42.4288 -160.8634 -158.7022 80.6883 -37.7462 159.472 -82.668 37.9857 41.0383 158.8983 -80.448 -82.2506 35.6094 156.2631 -43.2295 -165.6665 77.9941 78.4276 -44.0093 -160.3487 -166.2576 71.3054 -45.034 14.7112 -165.0568 135.8874 -43.8806 -109.1612 71.0709 13.1234 -166.9753 134.7505 -45.3481 -108.6467 71.2547 1.493 -178.7464 -178.4026 1.3579 -59.0196 -179.061 60.8279 120.8817 0.8403 -119.2707 -150.0606 29.9549 29.9806 -150.0038 -0.0128 -179.9952 179.9709 -0.0114 179.9918 1.0098 0.0076 -178.9744 -179.9642 -0.0007 0.0186 179.9822 -0.0109 -179.7703 179.0167 -0.7427 -0.0223 179.9336 -179.9864 -0.0305 0.0183 -179.9375 179.7778 -0.1781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 258 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 12299 LenP2D= 39015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.51D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00343 0.00480 0.00496 0.00611 0.00741 0.00860 0.01140 0.01240 0.01354 0.01525 0.01673 0.01844 0.01909 0.02100 0.02119 0.02152 0.02157 0.02161 0.02179 0.02230 0.02250 0.02864 0.02959 0.03309 0.03798 0.04098 0.04334 0.04804 0.04949 0.05348 0.05493 0.05552 0.05564 0.05727 0.05769 0.06007 0.06387 0.06936 0.07070 0.07226 0.07515 0.08052 0.08331 0.09493 0.09541 0.10032 0.11962 0.14480 0.15232 0.15642 0.15685 0.15936 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16006 0.16009 0.16021 0.16121 0.16738 0.18132 0.18964 0.20738 0.21911 0.22480 0.23139 0.24457 0.24513 0.24967 0.25051 0.26740 0.28088 0.28132 0.28444 0.28600 0.29561 0.30359 0.30834 0.30930 0.31584 0.32347 0.33590 0.33731 0.33911 0.33999 0.34033 0.34040 0.34064 0.34076 0.34113 0.34150 0.34201 0.34249 0.34256 0.34262 0.34348 0.34498 0.35086 0.35153 0.35191 0.35258 0.35285 0.38461 0.39028 0.42800 0.43204 0.43722 0.45246 0.45727 0.45898 0.46167 0.46817 0.47913 0.53726 0.54191 0.56513 0.89385 RFO step: Lambda=-4.06287902D-07. 1 2 0.00161908 0.00000078 0.00000047 0.00000005 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 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 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 2.88181 2.62592 2.40881 2.60838 1.94160 1.92096 2.95430 2.93003 2.93442 2.10155 2.91856 2.91829 2.92017 2.09059 2.08849 2.86918 2.09354 2.09822 2.87804 2.09697 2.10152 2.57211 2.86513 2.07916 2.08355 2.08998 2.08000 2.08989 2.07974 2.08390 2.09553 2.08660 2.09507 2.79235 2.73185 2.69299 2.70629 2.65068 2.06621 2.64805 2.07299 2.68802 2.06780 2.07182 2.12324 2.05361 2.10071 2.12887 1.98495 1.96745 1.83651 1.90709 1.87880 1.88308 1.79936 1.90535 1.90935 1.95125 1.95497 1.93794 1.94112 1.89518 1.93699 1.91672 1.90333 1.86911 1.97258 1.92219 1.90441 1.89369 1.91800 1.84892 1.97138 1.91255 1.92028 1.90816 1.90556 1.84135 2.10974 2.03448 2.13896 2.17707 2.02876 2.07733 1.94190 1.90946 1.93039 1.88809 1.89219 1.90086 1.90827 1.93063 1.94542 1.90162 1.88759 1.88931 1.93854 1.95270 1.94044 1.88396 1.85807 1.88635 2.14520 1.96667 2.17132 2.09318 2.10905 2.08096 2.12178 2.09719 2.06421 2.12329 2.05555 2.10434 2.11279 2.07259 2.09780 2.07714 2.10362 2.10243 2.10798 2.08261 2.09259 3.13628 -1.07031 1.05355 0.00345 -3.13802 0.00066 -3.14099 3.14146 -0.00019 -1.04521 -3.08963 1.00566 1.13810 -0.90632 -3.09421 -3.09718 1.14157 -1.04632 -3.00331 1.16890 -0.88107 1.06468 -1.04629 -3.09626 -0.97597 -3.08694 1.14628 -2.97418 1.18787 -0.83468 -0.74910 -2.87024 1.39041 1.28884 -0.83230 -2.85485 -0.84669 -2.93190 1.25744 1.13277 -0.95244 -3.04628 -2.95315 1.24483 -0.84902 2.91442 -1.27459 0.82842 0.93053 3.02471 -1.15547 -1.26466 0.82951 2.93252 -0.82337 -2.95532 1.31085 1.27491 -0.85704 -2.87405 -2.96512 1.18611 -0.83090 0.22269 -2.91122 2.35982 -0.77409 -1.90922 1.24006 0.27497 -2.86918 2.40938 -0.73478 -1.86747 1.27155 0.02916 -3.12031 -3.10971 0.02401 -0.99858 -3.10514 1.06708 2.14040 0.03384 -2.07712 3.13877 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0.00062 0.00101 0.00084 0.00123 -0.00020 0.00022 -0.00059 -0.00016 -0.00033 -0.00055 0.00006 -0.00016 0.00060 0.00043 0.00018 0.00001 0.00004 0.00032 0.00026 0.00054 -0.00009 0.00008 0.00008 0.00025 -0.00003 -0.00020 -0.00030 -0.00047 -0.00017 -0.00012 0.00002 -0.00003 0.00000 -0.00003 -0.00012 -0.00001 -0.00007 -0.00006 0.00014 0.00009 0.00005 -0.00001 -0.00005 -0.00002 -0.00002 -0.00003 0.00000 -0.00003 -0.00004 -0.00001 0.00001 -0.00002 0.00005 -0.00003 -0.00008 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00002 0.00000 0.00005 -0.00009 0.00001 0.00000 0.00001 0.00003 -0.00003 -0.00010 0.00000 -0.00001 0.00008 0.00004 0.00001 -0.00006 0.00015 -0.00035 -0.00007 0.00004 0.00012 0.00013 -0.00033 0.00034 -0.00027 -0.00033 0.00035 0.00021 -0.00005 0.00007 0.00003 -0.00003 0.00002 -0.00003 0.00007 -0.00016 0.00005 0.00015 -0.00008 -0.00002 -0.00001 0.00013 -0.00002 -0.00004 -0.00006 -0.00001 -0.00004 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00021 -0.00012 0.00031 -0.00012 -0.00005 0.00018 0.00006 -0.00002 -0.00001 -0.00007 0.00004 0.00000 0.00001 0.00004 0.00000 0.00000 -0.00002 -0.00003 0.00011 -0.00030 0.00019 0.00035 -0.00036 0.00001 0.00017 -0.00006 -0.00011 0.00008 -0.00006 -0.00002 0.00007 -0.00005 -0.00002 -0.00005 0.00005 0.00000 0.00000 0.00005 -0.00004 0.00000 -0.00040 -0.00010 -0.00080 -0.00052 -0.00079 -0.00116 0.00042 0.00006 0.00098 0.00093 0.00064 0.00087 0.00081 0.00053 0.00079 0.00074 0.00045 -0.00036 -0.00033 -0.00035 -0.00004 -0.00001 -0.00003 -0.00028 -0.00025 -0.00027 0.00026 0.00014 0.00023 0.00022 0.00011 0.00020 0.00046 0.00035 0.00044 0.00129 0.00164 0.00130 0.00090 0.00126 0.00092 0.00127 0.00162 0.00128 0.00026 0.00020 0.00018 0.00062 0.00056 0.00055 0.00064 0.00057 0.00056 -0.00018 -0.00022 -0.00027 -0.00015 -0.00019 -0.00025 -0.00019 -0.00023 -0.00028 -0.00027 -0.00047 -0.00033 -0.00053 -0.00032 -0.00052 0.00019 0.00044 0.00033 0.00058 0.00026 0.00051 0.00005 0.00026 -0.00021 -0.00001 0.00060 0.00056 0.00058 0.00085 0.00082 0.00083 0.00031 0.00040 0.00060 0.00068 -0.00041 -0.00005 -0.00049 -0.00013 -0.00010 -0.00022 -0.00002 -0.00014 0.00053 0.00034 0.00017 -0.00001 0.00012 0.00019 0.00025 0.00032 -0.00006 0.00001 0.00012 0.00019 -0.00008 -0.00016 -0.00015 -0.00023 2.88164 2.62580 2.40883 2.60835 1.94160 1.92093 2.95419 2.93003 2.93435 2.10149 2.91870 2.91838 2.92022 2.09058 2.08844 2.86916 2.09352 2.09819 2.87804 2.09694 2.10148 2.57210 2.86514 2.07913 2.08360 2.08995 2.07992 2.08986 2.07971 2.08387 2.09550 2.08656 2.09505 2.79234 2.73190 2.69290 2.70630 2.65068 2.06622 2.64809 2.07296 2.68792 2.06780 2.07181 2.12331 2.05365 2.10072 2.12882 1.98510 1.96710 1.83644 1.90713 1.87893 1.88321 1.79903 1.90569 1.90908 1.95092 1.95532 1.93815 1.94106 1.89525 1.93701 1.91669 1.90334 1.86908 1.97265 1.92202 1.90446 1.89384 1.91791 1.84890 1.97137 1.91268 1.92026 1.90812 1.90550 1.84134 2.10970 2.03449 2.13899 2.17708 2.02877 2.07731 1.94169 1.90935 1.93071 1.88798 1.89214 1.90104 1.90832 1.93061 1.94541 1.90155 1.88762 1.88932 1.93856 1.95274 1.94044 1.88395 1.85805 1.88632 2.14531 1.96636 2.17151 2.09353 2.10868 2.08097 2.12195 2.09713 2.06410 2.12337 2.05549 2.10432 2.11287 2.07254 2.09778 2.07709 2.10367 2.10243 2.10798 2.08266 2.09255 3.13628 -1.07071 1.05344 0.00264 -3.13855 -0.00013 3.14104 -3.14130 -0.00014 -1.04422 -3.08870 1.00630 1.13897 -0.90551 -3.09369 -3.09639 1.14231 -1.04586 -3.00367 1.16857 -0.88143 1.06464 -1.04631 -3.09630 -0.97625 -3.08719 1.14600 -2.97392 1.18801 -0.83444 -0.74887 -2.87013 1.39061 1.28930 -0.83196 -2.85441 -0.84540 -2.93026 1.25875 1.13367 -0.95118 -3.04536 -2.95188 1.24645 -0.84773 2.91468 -1.27439 0.82861 0.93116 3.02527 -1.15492 -1.26403 0.83009 2.93308 -0.82355 -2.95554 1.31058 1.27475 -0.85724 -2.87430 -2.96531 1.18588 -0.83118 0.22242 -2.91169 2.35949 -0.77461 -1.90954 1.23954 0.27516 -2.86874 2.40971 -0.73420 -1.86721 1.27206 0.02922 -3.12005 -3.10992 0.02399 -0.99798 -3.10458 1.06766 2.14126 0.03466 -2.07629 3.13908 -0.00153 -0.00210 3.14047 0.00083 -3.14035 3.14145 0.00028 3.14081 -0.00098 0.00019 3.14159 3.14157 0.00000 -0.00043 3.14118 -0.00051 3.14109 3.14128 -0.00030 0.00012 -3.14147 -3.14149 0.00010 0.00035 -3.14124 -3.14125 0.00034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000031 0.006413 0.001619 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.603563e-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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 15 15 16 17 17 18 18 19 19 20 5 14 14 16 42 43 5 6 7 21 11 12 8 22 23 10 24 25 9 26 27 10 13 28 29 30 31 32 33 34 35 36 37 15 16 17 18 19 38 20 39 20 40 41 1.525 1.3896 1.2747 1.3803 1.0274 1.0165 1.5634 1.5505 1.5528 1.1121 1.5444 1.5443 1.5453 1.1063 1.1052 1.5183 1.1079 1.1103 1.523 1.1097 1.1121 1.3611 1.5162 1.1002 1.1026 1.106 1.1007 1.1059 1.1005 1.1028 1.1089 1.1042 1.1087 1.4776 1.4456 1.4251 1.4321 1.4027 1.0934 1.4013 1.097 1.4224 1.0942 1.0964 -DE/DX = 0.0|-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 = 0.0001|-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 5 16 16 42 5 5 5 6 6 7 1 1 1 4 4 11 4 4 4 8 8 22 4 4 4 10 10 24 6 6 6 9 9 26 8 8 10 7 7 9 5 5 5 29 29 30 5 5 5 32 32 33 9 9 9 35 35 36 1 1 2 14 14 16 3 3 15 15 15 19 16 16 20 17 17 20 18 18 19 1 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 42 43 43 6 7 21 7 21 21 4 11 12 11 12 12 8 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 10 13 13 9 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 2 15 15 16 17 17 15 18 18 19 38 38 20 39 39 20 40 40 19 41 41 121.6525 117.663 120.3616 121.9754 113.729 112.7266 105.2243 109.2683 107.6474 107.8928 103.096 109.1687 109.3975 111.7985 112.0114 111.0358 111.2177 108.5858 110.9812 109.8202 109.0525 107.0919 113.0207 110.1331 109.1148 108.5007 109.8932 105.9353 112.952 109.581 110.024 109.3297 109.1806 105.5014 120.8794 116.5669 122.5535 124.7369 116.2392 119.0224 111.2628 109.4041 110.6034 108.1799 108.4142 108.9112 109.3357 110.6169 111.4644 108.955 108.1508 108.2496 111.0702 111.8816 111.1791 107.9427 106.4596 108.0801 122.9107 112.6818 124.4075 119.9303 120.8395 119.2301 121.5693 120.1603 118.2704 121.6555 117.7745 120.5701 121.0542 118.7508 120.195 119.0112 120.5284 120.4603 120.7785 119.3247 119.8968 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 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 14 14 14 5 5 42 42 43 43 6 6 6 7 7 7 21 21 21 5 5 5 7 7 7 21 21 21 5 5 5 6 6 6 21 21 21 1 1 1 4 4 4 12 12 12 1 1 1 4 4 4 11 11 11 4 4 4 22 22 22 23 23 23 4 4 24 24 25 25 6 6 26 26 27 27 8 8 13 13 8 8 8 10 10 10 1 1 2 2 14 14 17 17 14 14 16 16 3 3 15 15 15 15 38 38 16 16 39 39 17 17 40 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 5 5 5 14 14 16 16 16 16 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 11 12 2 15 15 18 15 18 1 11 12 1 11 12 1 11 12 8 22 23 8 22 23 8 22 23 10 24 25 10 24 25 10 24 25 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 9 26 27 9 26 27 9 26 27 9 28 9 28 9 28 10 13 10 13 10 13 7 28 7 28 35 36 37 35 36 37 16 17 16 17 3 18 3 18 19 38 19 38 20 39 20 39 20 40 20 40 19 41 19 41 18 41 18 179.6956 -61.3241 60.3637 0.1974 -179.7956 0.0379 180.0343 -180.0075 -0.0111 -59.8858 -177.0229 57.6201 65.2086 -51.9284 -177.2854 -177.4556 65.4074 -59.9496 -172.0772 66.973 -50.4817 61.0015 -59.9482 -177.4029 -55.9187 -176.8685 65.6768 -170.4079 68.0597 -47.8235 -42.92 -164.4524 79.6645 73.8449 -47.6875 -163.5707 -48.512 -167.9855 72.0462 64.9029 -54.5706 -174.5389 -169.2031 71.3234 -48.645 166.9842 -73.0285 47.4653 53.3156 173.3028 -66.2034 -72.4598 47.5274 168.0212 -47.1756 -169.3273 75.1064 73.0468 -49.105 -164.6712 -169.889 67.9593 -47.6069 12.7593 -166.8006 135.2078 -44.3521 -109.3901 71.05 15.7548 -164.3922 138.0473 -42.0996 -106.9984 72.8546 1.6709 -178.7805 -178.1732 1.3754 -57.2142 -177.9116 61.1392 122.6361 1.9388 -119.0104 179.8381 -0.1104 -0.1548 179.8967 0.0705 -179.926 180.0199 0.0234 179.9609 -0.0434 0.012 180.0078 179.9688 -0.0195 -0.0347 179.977 -0.0364 179.96 179.968 -0.0356 0.0107 -179.9932 -180.0012 -0.0051 0.0251 -179.971 -179.9713 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.18739999999985 AuxInfo=1/0/N:13,11,12,19,20,17,18,10,8,7,6,9,4,15,16,14,5,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3,19.1/rA:43OO1NCCCCCC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s8;s7s9;s5;s5;s9;s1s2;s14;s3s15;s15;s16;s17;s18s19;s4;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s17;s18;s19;s20;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301933 0.000000 4.119470 2.739073 0.000000 2.400976 4.218584 6.387584 0.000000 1.428544 2.718818 5.059573 1.527053 0.000000 2.932011 4.894556 7.031222 1.531954 2.523835 0.000000 2.880250 4.875408 6.535066 1.537058 2.521909 2.517310 0.000000 4.341116 6.389976 8.448070 2.528073 3.884509 1.531857 2.974277 0.000000 4.725716 6.902542 8.695894 2.885199 4.356565 2.545733 2.509253 1.508209 0.000000 4.172313 6.303120 7.899219 2.536490 3.862672 2.862158 1.500811 2.495110 1.344145 0.000000 2.400636 2.779972 4.879390 2.517004 1.528445 3.879542 2.984439 5.043450 5.220452 4.437533 0.000000 2.384573 2.779949 5.462086 2.511765 1.527530 2.922759 3.876465 4.333643 5.212962 5.033732 2.511916 0.000000 6.185713 8.391268 10.104772 4.372798 5.855268 3.901171 3.895862 2.553186 1.499998 2.487777 6.680190 6.658396 0.000000 1.358623 1.221318 2.878773 3.662847 2.361300 4.186399 4.143398 5.649628 6.083524 5.490321 2.839583 2.827772 7.538462 0.000000 2.337399 2.384303 2.441868 4.722542 3.662937 4.996167 4.929729 6.367379 6.709914 6.119044 4.188663 4.170096 8.067468 1.484675 0.000000 3.568879 2.914512 1.412826 5.949443 4.790738 6.348933 6.045557 7.715744 7.976188 7.277379 4.994079 5.268943 9.323457 2.487068 1.380973 0.000000 2.681603 3.539228 3.714681 4.782701 4.085287 4.678564 4.913395 5.900684 6.256345 5.837101 4.951472 4.606659 7.489271 2.453630 1.382189 2.416121 0.000000 4.684911 4.286894 2.420668 7.033040 6.010203 7.275516 6.998021 8.555056 8.758118 8.090125 6.303461 6.510582 10.007629 3.760591 2.392214 1.394952 2.789727 0.000000 4.050031 4.733764 4.202573 6.078043 5.464522 5.874875 6.046977 6.962464 7.226945 6.823722 6.269729 5.987234 8.325705 3.738541 2.392939 2.789861 1.394856 2.415936 0.000000 4.876600 5.033261 3.700286 7.087813 6.291037 7.073587 6.998695 8.225622 8.426756 7.890048 6.849656 6.813899 9.557683 4.247029 2.762628 2.416088 2.415921 1.394853 1.394793 0.000000 3.347271 4.827189 7.159326 1.100219 2.151714 2.138609 2.150422 2.725268 3.092545 2.874123 2.735133 2.774883 4.457022 4.491067 5.683778 6.863298 5.839510 8.013751 7.156512 8.140979 0.000000 2.617101 4.721720 6.557751 2.171576 2.783986 1.098026 2.776572 2.154511 2.938089 3.145345 4.210515 3.282008 4.214781 3.814511 4.329108 5.700946 3.785273 6.486796 4.889501 6.146689 3.058747 0.000000 3.320610 4.908337 7.250265 2.193512 2.782685 1.094724 3.487762 2.131422 3.446151 3.900174 4.191516 2.564058 4.677348 4.377890 5.275353 6.623089 5.017220 7.592059 6.240782 7.428307 2.509670 1.760925 0.000000 3.407698 5.047246 6.634485 2.164890 2.858684 3.451212 1.096407 3.862465 3.267606 2.111362 2.730391 4.255072 4.521140 4.498955 5.388086 6.353457 5.596845 7.375144 6.734365 7.542305 2.393175 3.820335 4.313195 0.000000 2.474614 4.551458 5.834424 2.194061 2.690818 2.927902 1.096343 3.572001 3.121023 2.107018 3.185020 4.127895 4.432252 3.644802 4.160595 5.226733 4.074721 6.069919 5.111706 6.020825 3.068388 2.764220 3.911786 1.762459 0.000000 4.893149 6.960680 8.914397 3.451861 4.657939 2.146539 3.863721 1.096578 2.144579 3.276572 5.944190 4.967894 2.717126 6.143401 6.682169 8.050014 6.013377 8.763179 6.939249 8.274585 3.763773 2.365076 2.516312 4.832661 4.262922 0.000000 4.998055 6.851588 9.109748 2.914581 4.264909 2.159422 3.572230 1.097324 2.126114 3.118006 5.307558 4.493421 2.884364 6.267123 7.144650 8.486264 6.794358 9.413403 7.922133 9.164274 2.686117 3.040204 2.359319 4.265634 4.362221 1.764089 0.000000 4.946603 7.025361 8.381023 3.509078 4.722840 3.941715 2.211153 3.483791 2.107594 1.086972 5.069920 5.998052 2.698496 6.199678 6.726761 7.782203 6.453221 8.520318 7.326592 8.315993 3.783433 4.135628 4.986678 2.440136 2.595045 4.167425 4.049391 0.000000 2.548097 3.099486 4.609744 2.936872 2.185901 4.327192 2.830246 5.391306 5.293915 4.292214 1.096019 3.449719 6.705708 2.950722 4.043429 4.715838 4.815147 5.943261 6.022345 6.506723 3.319609 4.495901 4.850578 2.406905 2.787627 6.279837 5.793460 4.731070 0.000000 3.337776 3.779425 5.921678 2.643413 2.173617 4.096164 3.122774 5.034342 5.150873 4.408354 1.096508 2.939377 6.536440 3.909449 5.271791 6.088055 5.967158 7.395091 7.295856 7.922737 2.411124 4.665543 4.377105 2.643529 3.639345 6.034285 5.097086 5.000829 1.775356 0.000000 2.873327 2.280916 4.410927 3.474957 2.213123 4.703669 4.059726 5.971572 6.267573 5.522585 1.093863 2.663134 7.739022 2.803779 4.191613 4.788924 5.180436 6.164306 6.473095 6.890698 3.645918 4.979444 4.837997 3.800360 4.159062 6.825952 6.194051 6.155353 1.755302 1.739971 0.000000 3.321773 3.789093 6.502320 2.630298 2.175051 2.997805 4.115029 4.163131 5.127259 5.099009 2.954957 1.096665 6.494360 3.902049 5.253394 6.357961 5.624615 7.603844 7.002199 7.881672 2.460560 3.663802 2.464358 4.423313 4.618889 4.860902 4.051789 6.085786 3.983301 2.979216 3.179268 0.000000 2.872908 2.297096 5.025865 3.463244 2.207349 4.008277 4.703651 5.424737 6.256973 5.973978 2.643293 1.094542 7.716610 2.812147 4.198753 5.079601 4.901135 6.387595 6.246554 6.885385 3.656238 4.288533 3.629161 4.924231 4.871081 6.057450 5.553435 6.882430 3.602022 3.129669 2.326080 1.737091 0.000000 2.516637 3.065229 5.575364 2.957040 2.191582 2.810840 4.310536 4.257608 5.318128 5.321316 3.447205 1.096183 6.707389 2.905805 3.985814 5.168238 4.179409 6.282242 5.497573 6.420409 3.405882 2.930279 2.253728 4.902391 4.426756 4.663276 4.519468 6.336643 4.256127 3.975841 3.602069 1.779170 1.752869 0.000000 6.807621 8.920202 10.824217 4.763947 6.284214 4.285842 4.514081 2.815165 2.141192 3.203919 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6.065167 7.852654 7.436570 8.226890 2.477060 4.049373 2.859415 4.422374 4.706577 5.196181 4.256387 6.208965 3.912868 2.783654 3.163083 0.000000 2.865377 2.439284 4.926158 3.530780 2.189280 4.129953 4.771934 5.538208 6.378511 6.062983 2.704606 1.100550 7.857854 2.934817 4.324101 5.123318 5.225599 6.493005 6.559227 7.095690 3.722530 4.432156 3.719285 4.986162 4.881533 6.203286 5.648533 6.978434 3.694898 3.136204 2.405657 1.795822 0.000000 2.673928 3.390192 5.568356 2.893696 2.201638 2.815626 4.337547 4.203423 5.308023 5.325496 3.505207 1.102751 6.704392 3.229561 4.332888 5.375526 4.814399 6.557743 6.098070 6.859113 3.219060 3.127360 2.131486 4.905208 4.511265 4.678500 4.361965 6.364855 4.348116 3.910773 3.694306 1.788562 1.785325 0.000000 6.904201 9.130949 11.115050 4.854603 6.413704 4.340236 4.597767 2.852864 2.176535 3.267288 7.210445 7.070941 1.108909 8.283507 8.830511 10.271979 8.146645 10.956850 9.004158 10.396502 4.700673 4.827832 4.985357 5.136817 5.335777 2.986755 2.790341 3.529034 7.197501 7.010657 8.269799 6.838012 8.153712 6.976070 0.000000 6.748743 9.031454 10.820917 4.983503 6.489504 4.729312 4.180680 3.535678 2.183075 2.663147 7.103304 7.479612 1.104183 8.084801 8.467792 9.886406 7.656702 10.457439 8.394440 9.798520 5.074427 4.940051 5.641465 4.639418 4.699972 3.773888 3.910346 2.399569 6.818091 7.030575 8.185214 7.429833 8.496822 7.490044 1.789781 0.000000 6.562448 8.888140 10.531917 5.000907 6.472893 4.201149 4.599739 2.883340 2.177718 3.248533 7.430807 7.239943 1.108665 7.866846 8.125690 9.528083 7.215159 10.013572 7.862094 9.278945 5.235773 4.271826 4.947802 5.378693 4.996852 2.585322 3.403103 3.483992 7.306250 7.493985 8.449344 7.270768 8.293762 6.987463 1.776371 1.791143 0.000000 2.343980 3.982521 4.623884 3.903880 3.735647 3.720939 3.822316 4.809294 4.988802 4.551840 4.649809 4.657491 6.179653 2.708884 2.162987 3.455522 1.093392 3.913119 2.173256 3.433814 5.014347 2.753033 4.245915 4.632533 2.935114 4.997139 5.782909 5.140742 4.419021 5.586146 5.041654 5.586269 5.061602 4.428637 7.057408 6.576189 6.138463 0.000000 5.841530 5.029094 2.663344 8.223242 7.232510 8.280131 8.354001 9.616929 9.961957 9.401182 7.605129 7.596764 11.189737 4.709008 3.462388 2.183026 3.916849 1.096980 3.449221 2.170993 9.215375 7.442309 8.389260 8.819008 7.413308 9.759182 10.464719 9.892286 7.449803 8.704523 7.220944 8.698382 7.228833 7.418201 12.051402 11.549456 11.104948 5.010094 0.000000 4.776749 5.855214 5.342285 6.369523 6.231803 5.980224 6.092275 6.819558 6.869537 6.523971 7.045384 7.050420 7.745353 4.696947 3.459941 3.962161 2.173512 3.445136 1.094231 2.190607 7.479314 4.900008 6.456350 6.874468 5.114115 6.715631 7.878431 6.884140 6.685336 8.027406 7.314914 8.025194 7.334921 6.687992 8.726930 8.028692 7.426581 2.514600 4.351442 0.000000 6.085253 6.225756 4.596843 8.168447 7.608431 7.945690 8.044906 9.015338 9.192732 8.746279 8.220404 8.218268 10.184755 5.414587 3.936944 3.454067 3.429004 2.161124 2.186313 1.096358 9.261630 6.924255 8.236294 8.683461 7.024227 8.964819 10.008950 9.123963 7.908308 9.302976 8.163091 9.297819 8.177934 7.892210 11.140183 10.478006 9.911621 4.344437 2.489970 2.523628 0.000000 3.877489 1.865112 1.027450 6.139810 4.721813 6.629441 6.655276 8.152746 8.667003 8.036067 4.789636 4.777322 10.126318 2.503950 2.633860 2.068263 4.046614 3.354847 4.821264 4.531382 6.864203 6.222293 6.558098 6.880520 6.041847 8.614317 8.712170 8.694032 4.990481 5.780794 4.075783 5.777719 4.074403 4.951057 10.776579 10.572553 10.351106 4.743351 3.684466 5.901196 5.483859 0.000000 5.300529 3.602926 1.016529 7.678987 6.360480 8.019765 8.062316 9.512188 9.986990 9.360638 6.475499 6.462756 11.384434 3.923851 3.387408 2.087336 4.561721 2.638458 4.833002 4.032972 8.494178 7.444056 7.974166 8.344230 7.304180 9.853425 10.171008 9.952901 6.533663 7.501369 5.801069 7.496100 5.801293 6.492433 12.116080 11.800681 11.496070 5.509496 2.425358 5.910602 4.732497 1.787499 0.000000 0.5675184 0.1838114 0.1519745 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= 239 240 240 240 240 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 12217 LenP2D= 38594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.62D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 241 241 241 241 241 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -865.170403660697 -865.343692540543 -0.173288879846 -865.527060198913 -0.183367658370 -864.184078883510 1.342981315403 -865.484389807170 -1.300310923660 -865.648620721228 -0.164230914058 -865.649312773212 -0.000692051985 -865.649671344959 -0.000358571746 -865.649742682318 -0.000071337359 -865.649774375294 -0.000031692976 -865.649774004036 0.000000371258 -865.649775124591 -0.000001120555 -865.649775237654 -0.000000113063 -865.649775324292 -0.000000086638 -865.649775327785 -0.000000003493 -865.649775328155 -0.000000000370 -865.649775328174 -0.000000000020 -865.649775328234 -0.000000000060 -865.649775328 18 8.626235597212e+02 -5.193221597697e+03 1.876642546824e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255887. IVT= 203628 IEndB= 203628 NGot= 4160749568 MDV= 3699028170 LenX= 3699028170 LenY= 3698967213 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.04107844e-02 -4.35748184e-02 2.55826881e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001098910 0.027949216 0.003062767 -0.015224498 -0.058450514 -0.000814241 0.002607308 0.019032096 -0.001432813 -0.003005077 0.015956467 -0.000393123 0.017462756 -0.042058224 -0.005851954 0.005949879 0.006057143 -0.001826778 0.006150216 0.000945086 0.003889572 -0.002428894 -0.000957033 0.002541286 0.005682681 0.005429967 -0.004344088 -0.004315913 -0.004462466 0.003258837 0.003680289 -0.014555851 0.012079289 0.004093722 -0.017245404 -0.013972163 -0.000660944 0.000674814 0.002851131 -0.022734354 0.058391116 0.002719957 0.042713081 -0.022703022 -0.007084251 -0.035999559 -0.042094728 0.020638328 0.000246003 0.027924002 -0.006789674 -0.015148296 0.015910004 0.001688395 0.010006459 0.014371968 -0.008707260 -0.009560007 0.001891989 0.003683395 0.000691571 -0.006157005 0.000206839 -0.005348325 0.003226815 0.001790371 -0.002769046 -0.005015511 -0.004405926 -0.002233514 -0.004561146 0.006137795 -0.009933421 0.000306393 -0.000394089 0.003881725 0.005752786 -0.005221648 0.007094551 -0.004498927 -0.004492161 0.002712561 0.003397043 0.007249880 0.001399617 0.004040436 0.004898646 0.007578571 0.000100967 0.001945628 -0.004414469 0.000707966 -0.004615332 0.007787562 0.000794785 -0.001852715 -0.004773658 -0.000073838 0.003941454 0.001766315 0.004653159 -0.003142732 0.008028645 -0.001395188 -0.004585442 0.000872525 0.001299271 0.005833801 0.002090583 0.006809740 -0.005750396 0.005325674 -0.004702455 0.000702011 -0.005337925 -0.002497962 0.002747409 0.001703597 0.005374709 -0.002464814 -0.004533731 0.004758154 0.000503554 0.003157393 -0.005250602 -0.005812940 -0.003162745 0.000923781 0.001584195 0.058450514 0.012834109 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -865.684765648790 -865.684801815027 -0.000036166237 -865.684801551135 0.000000263892 -865.684801944549 -0.000000393414 -865.684801964177 -0.000000019628 -865.684801967683 -0.000000003506 -865.684801968125 -0.000000000442 -865.684801968118 0.000000000006 -865.684801968173 -0.000000000055 -865.684801968 9 8.611882814069e+02 -5.130996942156e+03 1.846514694599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255887. IVT= 203628 IEndB= 203628 NGot= 4160749568 MDV= 3699028170 LenX= 3699028170 LenY= 3698967213 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.789128 -18.748293 -14.000919 -10.020027 -9.967820 -9.958096 -9.912596 -9.908998 -9.903708 -9.901736 -9.901524 -9.895885 -9.894533 -9.890080 -9.886889 -9.884297 -9.882664 -9.882323 -9.880690 -9.880431 -0.989703 -0.915092 -0.840787 -0.764248 -0.757274 -0.726246 -0.688004 -0.671867 -0.662690 -0.658729 -0.620497 -0.607881 -0.587733 -0.559369 -0.548519 -0.540388 -0.524747 -0.483034 -0.474151 -0.457290 -0.448892 -0.430717 -0.424103 -0.409534 -0.401819 -0.398378 -0.388292 -0.382570 -0.378995 -0.374151 -0.371373 -0.369945 -0.358666 -0.354932 -0.351734 -0.339368 -0.334404 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13235 0.85930 0.94060 0.92676 0.98792 1.18012 1.25583 0.17795 0.39688 0.47844 1.13247 0.85923 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36 37 38 39 40 41 42 43 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.336153 -0.341133 -0.683964 -0.062446 0.384142 -0.474024 -0.486632 -0.524871 0.432124 -0.410276 -0.770386 -0.768073 -0.825401 0.272122 0.060597 0.317661 -0.312901 -0.398628 -0.271100 -0.195745 0.201177 0.229345 0.207888 0.217177 0.237347 0.207721 0.207292 0.205333 0.239450 0.214284 0.261082 0.212786 0.262040 0.228538 0.217557 0.226819 0.219159 0.259123 0.217059 0.228182 0.223493 0.373725 0.298507 0.00000 -5.21079758e-02 -1.20448510e-02 -1.11483328e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1324 -0.0306 -0.2834 0.3143 -100.7943 -116.4066 -122.2182 -1.3825 -1.7370 -0.0888 12.3454 -3.2669 -9.0785 -1.3825 -1.7370 -0.0888 -160.3894 24.3015 -5.8515 -15.9982 -3.9521 -9.0325 10.4340 -2.9936 -3.1650 -0.4222 -6262.2741 -2071.9155 -601.2869 71.6744 -13.1314 -107.5594 -20.8634 55.0779 -16.6259 -1430.5705 -1342.5224 -474.5923 3.8428 6.0354 15.0997 0 -865.684802 5.491E-9 2.505E-5 9.1785263,-2.4288698,-6.7496565,-1.0278416,-1.2913853,-0.066054 C01 [X(C17H23N1O2)] -0.052108 -0.0120449 -0.1114833 @ 0.000045943 0.000042312 -0.000076674 -0.000002232 -0.000044332 -0.000042733 -0.000063830 0.000027027 0.000010544 -0.000001731 -0.000022326 0.000020904 -0.000002370 0.000013088 0.000047858 -0.000033488 -0.000013084 -0.000011349 -0.000049032 -0.000024432 -0.000010051 0.000006013 0.000018832 -0.000028181 0.000018688 -0.000012841 -0.000011641 -0.000011249 0.000007236 0.000027769 0.000027978 -0.000082013 -0.000027282 -0.000040789 0.000027644 -0.000024140 0.000014998 0.000012188 -0.000001969 0.000040839 0.000034006 0.000086179 -0.000002688 -0.000014235 -0.000039408 -0.000032061 -0.000021296 0.000028205 0.000008607 -0.000075581 -0.000003733 0.000003144 -0.000041238 0.000005153 -0.000024188 0.000028859 -0.000002786 0.000033191 0.000050207 -0.000001999 -0.000041956 0.000005997 0.000006476 -0.000002271 0.000003520 -0.000010018 0.000010568 0.000028018 0.000016324 -0.000018733 -0.000017610 -0.000012291 0.000019488 -0.000006602 0.000004326 0.000013915 -0.000007081 0.000013380 -0.000002953 0.000008170 0.000008426 0.000000116 0.000005828 -0.000014284 0.000000763 0.000032855 0.000019826 0.000012228 0.000025738 0.000007875 0.000029230 0.000016472 0.000030250 -0.000015600 -0.000018059 -0.000006616 0.000010641 -0.000012056 -0.000008168 -0.000012049 -0.000005185 0.000009805 -0.000007369 0.000008924 0.000002268 0.000006373 -0.000002468 -0.000017983 0.000003640 -0.000001215 0.000011217 0.000010451 0.000001934 0.000007952 0.000008334 -0.000000605 0.000001921 -0.000006079 0.000012672 -0.000001054 0.000012854 0.000007523 0.000006893 0.000009241 -0.000005757 -0.000018453 0.000023425 0.000008968 -0.000002741 250.18739999999985 AuxInfo=1/0/N:13,11,12,19,20,17,18,10,8,7,6,9,4,15,16,14,5,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3,19.1/rA:43OO1NCCCCCC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s8;s7s9;s5;s5;s9;s1s2;s14;s3s15;s15;s16;s17;s18s19;s4;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s17;s18;s19;s20;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000061746 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:13,11,12,19,20,17,18,10,8,7,6,9,4,15,16,14,5,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3,19.1/rA:43OO1NCCCCCC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s8;s7s9;s5;s5;s9;s1s2;s14;s3s15;s15;s16;s17;s18s19;s4;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s17;s18;s19;s20;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30346.inp" -scrdir="/scratch/" chk=000061746-Freq.chk nprocshared=8 mem=31GB #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 000061746 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000120 0.000034 0.027123 0.008776 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.087920e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1557.6091709134 246 572 246 74 74 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 43 43 43 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 0 250.18739999999985 AuxInfo=1/0/N:13,11,12,19,20,17,18,10,8,7,6,9,4,15,16,14,5,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3,19.1/rA:43OO1NCCCCCC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s8;s7s9;s5;s5;s9;s1s2;s14;s3s15;s15;s16;s17;s18s19;s4;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s17;s18;s19;s20;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341054 0.000000 4.284581 2.666511 0.000000 2.418685 4.372798 6.663329 0.000000 1.524986 2.891424 5.359139 1.563351 0.000000 2.919006 5.015959 7.021006 1.550507 2.607492 0.000000 2.961005 5.026040 7.062843 1.552829 2.594434 2.530687 0.000000 4.369384 6.532608 8.514664 2.554653 3.963439 1.545286 3.008714 0.000000 4.792399 7.062002 8.986418 2.931212 4.458750 2.557914 2.552049 1.522993 0.000000 4.242335 6.448824 8.365966 2.561354 3.946040 2.857561 1.518307 2.509964 1.361102 0.000000 2.501513 3.033071 5.532955 2.573436 1.544438 3.969715 3.010762 5.126044 5.303898 4.486011 0.000000 2.504939 3.023720 5.521547 2.576549 1.544292 3.088556 3.964428 4.453839 5.341775 5.135073 2.546050 0.000000 6.265102 8.558694 10.395569 4.436700 5.973033 3.929542 3.953679 2.585287 1.516160 2.524319 6.778692 6.801852 0.000000 1.389578 1.274686 2.907406 3.758174 2.545695 4.218174 4.255244 5.707629 6.165808 5.576371 3.081570 3.077932 7.622402 0.000000 2.387033 2.436584 2.466653 4.761807 3.833953 4.936438 5.002474 6.330547 6.701742 6.139200 4.419283 4.416909 8.047923 1.477646 0.000000 3.728932 2.926157 1.380296 6.141646 5.067050 6.333734 6.395453 7.750075 8.146097 7.562804 5.464636 5.457543 9.481378 2.530795 1.445633 0.000000 2.744652 3.708466 3.749395 4.741041 4.260675 4.643659 4.736192 5.833226 6.071084 5.589052 5.037717 5.040691 7.272981 2.524525 1.425070 2.476425 0.000000 4.855435 4.353672 2.437716 7.202468 6.295888 7.231797 7.309279 8.544896 8.869781 8.323482 6.755661 6.749553 10.092768 3.827207 2.470207 1.432109 2.819872 0.000000 4.146742 4.901604 4.248094 6.050519 5.659642 5.813016 5.915128 6.860761 7.021671 6.589906 6.403624 6.405810 8.066289 3.818866 2.469096 2.867936 1.402679 2.454978 0.000000 5.018100 5.149060 3.720806 7.163819 6.537255 7.014095 7.108056 8.163998 8.385888 7.908082 7.146629 7.144507 9.471605 4.318233 2.840593 2.466770 2.434364 1.401289 1.422438 0.000000 3.374353 5.025353 7.487726 1.112092 2.143342 2.164785 2.170058 2.733978 3.134393 2.905373 2.797612 2.754602 4.520438 4.623530 5.757565 7.092457 5.832802 8.219597 7.155564 8.245230 0.000000 2.595971 4.801849 6.466137 2.172873 2.895843 1.106291 2.746554 2.184283 2.918985 3.089641 4.281483 3.527216 4.209892 3.800259 4.217353 5.618570 3.709838 6.374454 4.788497 6.033792 3.075800 0.000000 3.223971 4.970724 7.002371 2.202872 2.804636 1.105181 3.504372 2.173550 3.491762 3.920867 4.269863 2.684945 4.745514 4.338364 5.138018 6.438070 5.024709 7.391807 6.200331 7.291073 2.549676 1.778761 0.000000 3.514242 5.235716 7.366468 2.196108 2.912471 3.484200 1.107855 3.904230 3.319784 2.144782 2.740059 4.304449 4.588957 4.661815 5.529294 6.837807 5.436071 7.820869 6.629088 7.731652 2.428844 3.809203 4.353230 0.000000 2.516340 4.598715 6.327715 2.184788 2.738775 2.930440 1.110330 3.633940 3.202267 2.164567 3.151412 4.211891 4.534093 3.671941 4.178856 5.550683 3.806273 6.365896 4.926884 6.109354 3.074008 2.717858 3.893227 1.770767 0.000000 4.955096 7.115970 8.884725 3.506337 4.780849 2.183722 3.934370 1.109670 2.160945 3.314009 6.063258 5.141482 2.724856 6.212767 6.649045 8.030371 6.003610 8.692947 6.875663 8.194109 3.788022 2.450737 2.560016 4.905803 4.374907 0.000000 5.013069 7.005704 9.169964 2.931017 4.302952 2.191230 3.598352 1.112077 2.160817 3.142835 5.372381 4.549412 2.947720 6.336482 7.123400 8.523006 6.769798 9.411444 7.861458 9.124640 2.674645 3.093194 2.437388 4.294528 4.413539 1.768532 0.000000 5.037226 7.177099 8.981807 3.547572 4.817350 3.947768 2.234485 3.508920 2.125137 1.100243 5.118364 6.106335 2.729185 6.297479 6.764456 8.146391 6.144411 8.827679 7.032371 8.345669 3.834017 4.079262 5.019064 2.479316 2.659204 4.209385 4.088123 0.000000 2.673525 3.420936 5.606579 2.876160 2.199094 4.296836 2.714225 5.340017 5.226270 4.189702 1.102570 3.505141 6.647014 3.248870 4.350404 5.404360 4.817810 6.584099 6.103268 6.875445 3.265951 4.447501 4.826211 2.269495 2.639237 6.274570 5.726583 4.627435 0.000000 3.452972 4.015036 6.576006 2.766183 2.177939 4.241060 3.240591 5.177015 5.319161 4.554893 1.105970 2.878348 6.724264 4.144877 5.504128 6.558433 6.066872 7.857871 7.439468 8.231472 2.538425 4.788900 4.504872 2.752247 3.701040 6.200850 5.212280 5.155862 1.788783 0.000000 2.852799 2.439457 4.924272 3.529547 2.189342 4.787053 4.058762 6.062425 6.347829 5.553847 1.100690 2.712438 7.838290 2.925224 4.311166 5.114846 5.207900 6.482650 6.541354 7.081096 3.758933 5.015141 4.923664 3.802640 4.049893 6.943592 6.297321 6.180696 1.787144 1.795485 0.000000 3.453207 4.015248 6.571561 2.759449 2.176891 3.331686 4.205975 4.430350 5.345597 5.238161 2.887158 1.105922 6.734159 4.144134 5.501836 6.554231 6.065166 7.852654 7.436570 8.226889 2.477061 4.049373 2.859415 4.422374 4.706577 5.196181 4.256387 6.208965 3.912869 2.783653 3.163083 0.000000 2.865377 2.439285 4.926158 3.530780 2.189280 4.129953 4.771934 5.538208 6.378511 6.062984 2.704607 1.100549 7.857854 2.934817 4.324101 5.123317 5.225599 6.493005 6.559227 7.095690 3.722531 4.432155 3.719285 4.986162 4.881533 6.203286 5.648533 6.978434 3.694898 3.136204 2.405658 1.795822 0.000000 2.673928 3.390192 5.568356 2.893697 2.201638 2.815626 4.337547 4.203423 5.308023 5.325496 3.505208 1.102752 6.704392 3.229561 4.332888 5.375525 4.814398 6.557744 6.098070 6.859113 3.219060 3.127360 2.131486 4.905208 4.511265 4.678500 4.361965 6.364856 4.348117 3.910772 3.694306 1.788562 1.785325 0.000000 6.904201 9.130949 11.115050 4.854603 6.413704 4.340235 4.597767 2.852863 2.176534 3.267287 7.210445 7.070941 1.108908 8.283507 8.830510 10.271978 8.146644 10.956850 9.004158 10.396501 4.700672 4.827832 4.985357 5.136816 5.335777 2.986755 2.790341 3.529034 7.197500 7.010657 8.269799 6.838011 8.153712 6.976070 0.000000 6.748744 9.031454 10.820918 4.983503 6.489504 4.729312 4.180680 3.535677 2.183075 2.663147 7.103304 7.479613 1.104183 8.084801 8.467793 9.886406 7.656702 10.457439 8.394440 9.798520 5.074427 4.940052 5.641465 4.639419 4.699972 3.773888 3.910346 2.399570 6.818091 7.030575 8.185215 7.429833 8.496822 7.490044 1.789781 0.000000 6.562449 8.888140 10.531917 5.000907 6.472894 4.201150 4.599739 2.883339 2.177717 3.248532 7.430807 7.239944 1.108664 7.866846 8.125690 9.528083 7.215159 10.013573 7.862095 9.278945 5.235772 4.271827 4.947802 5.378693 4.996852 2.585322 3.403103 3.483991 7.306249 7.493985 8.449344 7.270768 8.293762 6.987463 1.776371 1.791142 0.000000 2.343979 3.982521 4.623884 3.903880 3.735648 3.720939 3.822317 4.809294 4.988802 4.551840 4.649809 4.657491 6.179654 2.708884 2.162987 3.455522 1.093392 3.913120 2.173257 3.433814 5.014347 2.753032 4.245915 4.632533 2.935114 4.997140 5.782909 5.140742 4.419021 5.586146 5.041654 5.586269 5.061602 4.428637 7.057407 6.576190 6.138463 0.000000 5.841530 5.029093 2.663344 8.223243 7.232510 8.280131 8.354001 9.616929 9.961957 9.401182 7.605129 7.596764 11.189738 4.709008 3.462389 2.183026 3.916850 1.096980 3.449221 2.170994 9.215376 7.442309 8.389260 8.819009 7.413308 9.759182 10.464719 9.892287 7.449804 8.704522 7.220944 8.698382 7.228833 7.418201 12.051402 11.549457 11.104949 5.010095 0.000000 4.776749 5.855213 5.342285 6.369523 6.231803 5.980224 6.092275 6.819558 6.869538 6.523971 7.045384 7.050420 7.745354 4.696946 3.459940 3.962161 2.173512 3.445136 1.094231 2.190606 7.479314 4.900008 6.456349 6.874469 5.114115 6.715631 7.878431 6.884140 6.685336 8.027406 7.314914 8.025193 7.334921 6.687992 8.726930 8.028692 7.426582 2.514600 4.351442 0.000000 6.085252 6.225756 4.596844 8.168447 7.608431 7.945689 8.044907 9.015338 9.192733 8.746279 8.220404 8.218268 10.184755 5.414587 3.936944 3.454067 3.429005 2.161124 2.186313 1.096358 9.261630 6.924255 8.236294 8.683462 7.024228 8.964819 10.008950 9.123963 7.908308 9.302976 8.163090 9.297819 8.177933 7.892210 11.140183 10.478006 9.911622 4.344437 2.489970 2.523628 0.000000 3.877489 1.865112 1.027449 6.139811 4.721813 6.629441 6.655277 8.152746 8.667003 8.036067 4.789637 4.777322 10.126318 2.503950 2.633860 2.068262 4.046614 3.354846 4.821263 4.531382 6.864203 6.222293 6.558098 6.880521 6.041847 8.614317 8.712170 8.694032 4.990482 5.780794 4.075783 5.777719 4.074404 4.951057 10.776579 10.572554 10.351106 4.743351 3.684466 5.901195 5.483858 0.000000 5.300529 3.602926 1.016529 7.678987 6.360480 8.019765 8.062316 9.512189 9.986990 9.360639 6.475499 6.462756 11.384434 3.923851 3.387408 2.087336 4.561721 2.638458 4.833002 4.032973 8.494179 7.444055 7.974166 8.344231 7.304181 9.853426 10.171009 9.952901 6.533664 7.501369 5.801069 7.496100 5.801293 6.492434 12.116080 11.800681 11.496071 5.509496 2.425358 5.910602 4.732497 1.787499 0.000000 C17H23NO2 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 0 250.18739999999985 AuxInfo=1/0/N:13,11,12,19,20,17,18,10,8,7,6,9,4,15,16,14,5,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3,19.1/rA:43OO1NCCCCCC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s8;s7s9;s5;s5;s9;s1s2;s14;s3s15;s15;s16;s17;s18s19;s4;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s17;s18;s19;s20;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5675184 0.1838114 0.1519745 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= 13861 NPrTT= 69867 LenC2= 12217 LenP2D= 38594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.62D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 239 240 241 241 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -865.234274859280 -865.394147057353 -0.159872198073 -865.534633571918 -0.140486514566 -864.289829369191 1.244804202728 -865.545093883258 -1.255264514067 -865.682787096802 -0.137693213544 -865.683683667162 -0.000896570361 -865.684437895363 -0.000754228201 -865.684600728757 -0.000162833394 -865.684611406651 -0.000010677894 -865.684797924573 -0.000186517922 -865.684797350243 0.000000574330 -865.684798388358 -0.000001038115 -865.684798510169 -0.000000121811 -865.684798591555 -0.000000081386 -865.684798593780 -0.000000002225 -865.684798593936 -0.000000000156 -865.684798593954 -0.000000000017 -865.684798594 18 8.611882825050e+02 -5.130997030523e+03 1.846514778511e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469256299. IVT= 204040 IEndB= 204040 NGot= 4160749568 MDV= 3699027758 LenX= 3699027758 LenY= 3698966801 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= 30381 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 4160748888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469064832. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 4.42D+02 1.43D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.19D+02 3.07D+00. 129 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 3.76D-01 7.04D-02. 129 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 1.05D-04 1.14D-03. 69 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 1.65D-08 1.38D-05. 6 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 1.82D-12 1.94D-07. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 1.14D-15 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 593 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.596 0.877 213.686 -6.622 -2.301 137.418 414.930 16.121 416.957 -21.009 -8.614 237.839 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2873.600S Sat Jun 3 08:36:14 2017 -18.78912 -18.74829 -14.00092 -10.02002 -9.96782 -9.95809 -9.91259 -9.90900 -9.90371 -9.90173 -9.90153 -9.89589 -9.89453 -9.89008 -9.88689 -9.88430 -9.88267 -9.88233 -9.88069 -9.88043 -0.98970 -0.91509 -0.84079 -0.76425 -0.75727 -0.72625 -0.68800 -0.67187 -0.66269 -0.65873 -0.62050 -0.60788 -0.58773 -0.55937 -0.54852 -0.54039 -0.52475 -0.48303 -0.47415 -0.45729 -0.44889 -0.43072 -0.42411 -0.40953 -0.40182 -0.39838 -0.38829 -0.38257 -0.37899 -0.37415 -0.37137 -0.36995 -0.35867 -0.35493 -0.35173 -0.33937 -0.33440 -0.32575 -0.32425 -0.31898 -0.31142 -0.30660 -0.30579 -0.30233 -0.28489 -0.27590 -0.27350 -0.26533 -0.25687 -0.24366 -0.22522 -0.21695 -0.19212 -0.17575 -0.07217 -0.01962 0.00065 0.01326 0.05202 0.07692 0.08384 0.09034 0.10034 0.10831 0.10944 0.11465 0.11741 0.11899 0.12951 0.13509 0.13804 0.14200 0.14657 0.14743 0.15348 0.15786 0.16302 0.16808 0.17248 0.17430 0.17790 0.17853 0.18297 0.19313 0.19957 0.20615 0.21085 0.21323 0.21829 0.22079 0.22826 0.23150 0.23819 0.24869 0.25170 0.26245 0.26525 0.26948 0.27417 0.27598 0.28438 0.29371 0.29915 0.29993 0.30623 0.32191 0.32858 0.33302 0.34061 0.34801 0.35131 0.35899 0.36088 0.36533 0.36868 0.37365 0.37963 0.38477 0.38694 0.39352 0.39953 0.40344 0.40401 0.40660 0.41334 0.42420 0.42604 0.43288 0.43539 0.45384 0.46126 0.46602 0.47987 0.48146 0.49392 0.50167 0.50644 0.50922 0.51340 0.53156 0.53306 0.54128 0.55619 0.57545 0.60699 0.61570 0.61919 0.62198 0.64187 0.64218 0.67539 0.68787 0.70205 0.71265 0.72495 0.74322 0.77127 0.78514 0.81925 0.82606 0.84459 0.88302 0.88990 0.90010 0.91225 0.92507 0.94826 0.95082 0.95987 0.97041 0.98449 1.00383 1.01406 1.02800 1.04328 1.05086 1.06443 1.07715 1.07864 1.08988 1.10848 1.12729 1.13236 1.13384 1.14047 1.14474 1.16849 1.18062 1.18421 1.21585 1.22525 1.24105 1.25568 1.26147 1.27338 1.29180 1.29983 1.32318 1.36483 1.39581 1.42164 1.45599 1.49139 1.56889 1.72112 1.84802 22.28349 22.41358 22.50959 22.53143 22.58115 22.60330 22.61504 22.62201 22.64727 22.65255 22.66706 22.67643 22.69340 22.70321 22.71092 22.75783 22.78440 31.50755 41.56894 41.58613 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 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.336105 -0.341146 -0.684004 -0.062367 0.383998 -0.474027 -0.486665 -0.524845 0.432085 -0.410273 -0.770381 -0.768069 -0.825405 0.272108 0.060587 0.317745 -0.312919 -0.398616 -0.271111 -0.195748 0.201173 0.229350 0.207887 0.217183 0.237371 0.207722 0.207289 0.205329 0.239463 0.214295 0.261092 0.212787 0.262037 0.228542 0.217564 0.226819 0.219165 0.259114 0.217055 0.228180 0.223496 0.373733 0.298511 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C C C C C C C C C C C C -0.336105 -0.341146 -0.011760 0.138806 0.383998 -0.036790 -0.032111 -0.109834 0.432085 -0.204944 -0.055531 -0.064703 -0.161857 0.272108 0.060587 0.317745 -0.053805 -0.181561 -0.042930 0.027748 0.00000 -5.09732694e-02 -1.32920330e-02 -1.11755961e-01 2.52595917e+02 8.77088811e-01 2.13686215e+02 -6.62163842e+00 -2.30058695e+00 1.37418308e+02 -9.2241 -0.0003 0.0003 0.0004 5.4242 6.7728 28.3857 32.9921 37.7533 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.3082 32.9701 37.6302 68.4021 94.1265 109.3808 144.0574 153.8348 171.5026 187.0806 206.9817 212.8488 233.5320 237.4972 243.1859 271.2473 309.1171 312.4791 344.9554 357.0208 379.7430 410.3514 422.5431 425.2589 445.8122 461.4668 474.0247 488.5867 503.6186 525.1896 535.6630 558.6571 631.2621 665.2296 676.3844 724.8150 729.5634 757.2955 759.4919 779.7103 785.7899 799.9746 804.1692 853.6318 854.2204 882.2521 917.3224 922.9997 929.8099 944.2418 961.7821 965.0219 981.9997 998.2979 1018.4987 1027.6683 1031.4817 1044.5945 1056.1045 1059.8708 1091.5730 1130.4565 1136.2238 1145.3147 1152.6623 1170.5972 1174.3762 1200.9484 1216.3639 1232.2855 1253.3295 1274.8995 1284.7059 1293.1955 1298.7705 1310.3999 1329.6398 1330.3152 1352.7477 1372.1294 1376.1316 1388.3536 1394.8445 1402.6893 1440.5129 1451.3109 1456.5666 1461.3523 1462.3833 1465.4875 1472.1843 1473.2388 1482.8665 1486.8721 1506.0795 1531.1950 1576.7746 1611.5857 1632.6040 1701.2868 2941.8564 2955.0676 2955.6195 2961.5826 2986.9608 2991.8251 2995.6805 3003.9515 3012.2989 3024.1885 3058.0529 3074.4006 3087.7392 3090.4013 3090.7849 3116.3064 3118.1333 3121.2378 3139.3339 3156.9258 3178.5323 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