Gaussian 09 GINC-KIMIK2122 CBGUSER 000114416 EM64L-G09RevD.01 29-Aug-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 224.1699999999999 0 1 AuxInfo=1/0/N:16,17,18,7,14,11,10,6,9,4,12,5,8,15,3,13,2,1/E:(2,3)/CRV:9.3,14.3,16.3,17.1/rA:48OO1CCCCCCC3CCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5;s6;;s10;s10;s1s2s12;s11;s9;s14;s15;s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31545.inp" -scrdir="/scratch/" chk=000114416.chk nprocshared=8 mem=21GB #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 000114416 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 10 11 11 11 12 12 12 14 14 14 15 15 16 16 16 17 17 17 18 18 18 8 13 13 4 5 7 19 6 20 21 8 22 23 9 24 25 26 27 28 29 30 15 31 11 12 32 33 14 34 35 13 36 37 16 38 39 17 18 40 41 42 43 44 45 46 47 48 1.4224 1.37 1.2232 1.5464 1.5402 1.5339 1.0968 1.5357 1.0982 1.0979 1.5251 1.0967 1.0947 1.5032 1.0959 1.0951 1.0952 1.0956 1.0939 1.0967 1.0938 1.3467 1.0895 1.5318 1.5286 1.0973 1.0974 1.5289 1.0968 1.0967 1.5127 1.096 1.0959 1.5204 1.0962 1.0963 1.5022 1.5063 1.0946 1.0947 1.0945 1.0947 1.095 1.0947 1.095 1.096 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 4 5 5 7 3 3 3 6 6 20 3 3 3 8 8 22 4 4 4 9 9 24 3 3 3 26 26 27 1 1 1 5 5 29 6 6 15 11 11 11 12 12 32 10 10 10 14 14 34 10 10 10 13 13 36 1 1 2 11 11 11 16 16 38 9 9 17 14 14 14 40 40 41 15 15 15 43 43 44 15 15 15 46 46 47 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 5 7 19 7 19 19 6 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 26 27 28 27 28 28 5 29 30 29 30 30 15 31 31 12 32 33 32 33 33 14 34 35 34 35 35 13 36 37 36 37 37 2 12 12 16 38 39 38 39 39 17 18 18 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 115.8419 111.6025 108.8376 108.2708 111.4657 109.2585 107.2601 115.6686 108.9033 109.1264 108.5092 108.0473 106.1733 113.8852 109.7377 109.4631 108.9436 107.6179 106.9462 112.7397 110.5648 109.0495 108.5884 111.3298 104.2387 111.28 110.7615 111.5179 107.9297 108.3251 106.8447 108.6729 111.6838 108.0663 110.6619 111.6592 106.0779 128.3867 114.5042 117.1082 112.477 109.4541 109.5749 109.4336 109.2513 106.4693 111.2215 109.4062 109.6008 109.6001 109.7401 107.1834 113.1959 109.5653 109.3 107.821 108.0278 108.833 125.5165 109.2776 125.1904 111.4989 109.844 109.8926 109.2469 109.0315 107.2245 125.5848 120.2497 114.1652 111.0114 110.988 110.2587 108.3074 108.0793 108.0902 110.4966 111.4925 110.414 107.7809 108.7423 107.8088 109.9906 109.8352 114.4607 108.0253 108.2831 105.9981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 8 8 5 5 5 7 7 7 19 19 19 4 4 4 7 7 7 19 19 19 4 4 4 5 5 5 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 24 24 25 25 6 6 31 31 12 12 12 32 32 32 33 33 33 11 11 11 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 10 10 36 36 37 37 11 11 11 38 38 38 39 39 39 9 9 9 18 18 18 9 9 9 17 17 17 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 8 8 8 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 15 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 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 29 30 2 12 6 20 21 6 20 21 6 20 21 8 22 23 8 22 23 8 22 23 26 27 28 26 27 28 26 27 28 9 24 25 9 24 25 9 24 25 1 29 30 1 29 30 1 29 30 15 31 15 31 15 31 17 18 17 18 14 34 35 14 34 35 14 34 35 13 36 37 13 36 37 13 36 37 16 38 39 16 38 39 16 38 39 1 2 1 2 1 2 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 46 47 48 46 47 48 90.0054 -32.352 -148.6598 -0.0081 178.6146 58.7218 -178.8074 -63.3156 -177.8455 -55.3747 60.1171 -61.5641 60.9067 176.3985 -176.8897 60.6923 -56.3875 61.1811 -61.2368 -178.3167 -57.1852 -179.6031 63.317 -68.2754 51.7888 170.6433 55.2389 175.303 -65.8425 174.7966 -65.1392 53.7153 57.4315 -64.331 -178.3769 -65.2481 172.9893 58.9435 -179.9575 58.2799 -55.766 58.8496 -178.1756 -60.2563 -178.2972 -55.3224 62.5969 -62.6819 60.2929 178.2122 95.5702 -84.0812 -141.5561 38.7925 -27.3572 152.9914 179.9978 0.193 -0.3586 179.8366 -178.6249 -57.4051 59.8491 59.5041 -179.2762 -62.022 -56.9007 64.319 -178.4267 -179.6253 -59.2501 59.9231 -57.7426 62.6326 -178.1942 58.4668 178.8419 -61.9848 178.1646 -60.5833 57.1511 57.0583 178.3105 -63.9551 -60.3907 60.8614 178.5958 -176.1978 2.4305 62.4398 -118.932 -55.0256 123.6026 -60.3538 60.1599 179.9023 178.0471 -61.4392 58.3032 61.1608 -178.3254 -58.583 118.9981 -0.8416 -120.6612 -61.1867 178.9736 59.1539 107.4092 -133.8227 -14.7469 -72.4168 46.3513 165.4271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 69846 LenC2= 12222 LenP2D= 37419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.83D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00197 0.00252 0.00334 0.00355 0.00359 0.00384 0.00399 0.00453 0.00511 0.00585 0.00704 0.00813 0.01301 0.01357 0.01645 0.02248 0.02845 0.03383 0.03437 0.03500 0.03551 0.03618 0.03620 0.04024 0.04251 0.04682 0.04761 0.04785 0.04825 0.04835 0.04875 0.05001 0.05034 0.05264 0.05363 0.05383 0.05517 0.05548 0.05614 0.05656 0.05710 0.06932 0.07081 0.07207 0.07307 0.08293 0.08386 0.08427 0.08608 0.08935 0.09555 0.09633 0.11584 0.12213 0.12253 0.12286 0.12641 0.12868 0.13040 0.13286 0.14118 0.15615 0.15926 0.15993 0.15998 0.16001 0.16001 0.16008 0.16009 0.16026 0.16038 0.16054 0.16084 0.16175 0.17172 0.18171 0.21085 0.21685 0.21780 0.21934 0.22019 0.22222 0.22602 0.23425 0.23774 0.24437 0.25063 0.26451 0.27197 0.28175 0.28817 0.29274 0.29424 0.29556 0.29704 0.29795 0.30174 0.30555 0.30624 0.30972 0.31827 0.32131 0.32235 0.33797 0.33881 0.33945 0.33962 0.34014 0.34047 0.34051 0.34055 0.34088 0.34096 0.34109 0.34125 0.34149 0.34167 0.34187 0.34202 0.34208 0.34232 0.34252 0.34272 0.34279 0.34288 0.34297 0.34359 0.34409 0.34422 0.34595 0.34769 0.35044 0.38016 0.39799 0.50260 0.56257 0.90401 RFO step: Lambda=-2.21129460D-08. 1 2 3 0.00176738 0.00000208 0.00000000 0.00000155 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 2.83114 2.64310 2.36838 2.93372 2.93225 2.92458 2.09470 2.94943 2.09600 2.10001 2.90411 2.09969 2.08757 2.87079 2.09335 2.09143 2.09389 2.09025 2.08817 2.08796 2.08148 2.57936 2.08154 2.91844 2.91167 2.09361 2.09135 2.92113 2.09859 2.09893 2.87403 2.09326 2.09441 2.91765 2.09599 2.09547 2.87512 2.87055 2.09089 2.09115 2.08908 2.09527 2.08797 2.09497 2.09451 2.09476 2.08276 2.03697 1.95108 1.91933 1.87644 1.95035 1.87975 1.88369 2.02240 1.88098 1.90667 1.88929 1.89711 1.86081 2.00352 1.90854 1.92657 1.87502 1.88182 1.86260 1.99132 1.90576 1.88368 1.89558 1.93286 1.84927 1.93583 1.93339 1.95457 1.87857 1.88561 1.87283 1.94342 1.89214 1.80112 1.93121 1.96845 1.92243 2.22774 2.01134 2.04411 1.95895 1.91500 1.91968 1.90929 1.90974 1.84787 1.97056 1.91343 1.91250 1.90451 1.90459 1.85462 1.97662 1.93804 1.93344 1.88324 1.88546 1.84096 2.15059 1.92452 2.20808 1.97060 1.90478 1.90497 1.91277 1.91293 1.85413 2.11118 2.16912 2.00289 1.93785 1.93665 1.94594 1.87820 1.88092 1.88150 1.93956 1.95026 1.93910 1.88814 1.85904 1.88418 1.93243 1.93047 1.97002 1.85898 1.88647 1.88114 1.38603 -0.74242 -2.78100 0.04825 -3.09409 1.02367 -3.14078 -1.12553 -3.08247 -0.96373 1.05152 -1.03585 1.08289 3.09814 -3.00082 1.17412 -0.86993 1.12269 -0.98556 -3.02960 -0.94328 -3.05153 1.18761 -1.12414 0.96085 3.05097 1.05332 3.13832 -1.05475 3.11694 -1.08125 1.00887 0.88152 -1.24293 3.03765 -1.23278 2.92596 0.92335 3.03572 0.91127 -1.09134 0.94005 3.04570 -1.07529 3.06662 -1.11091 1.05128 -1.21491 0.89074 3.05294 1.67270 -1.46601 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0.00001 0.00001 0.00005 0.00004 0.00004 0.00002 0.00000 0.00000 0.00017 0.00014 0.00015 0.00011 0.00009 0.00009 0.00014 0.00011 0.00012 0.00006 0.00005 -0.00001 0.00009 0.00008 0.00002 0.00008 0.00007 0.00001 0.00074 0.00082 0.00075 0.00082 0.00078 0.00085 -0.00001 -0.00008 -0.00008 -0.00016 0.00012 0.00008 0.00007 0.00001 -0.00003 -0.00003 0.00002 -0.00002 -0.00003 -0.00028 -0.00008 -0.00008 -0.00022 -0.00002 -0.00002 -0.00025 -0.00005 -0.00005 -0.00002 0.00002 0.00001 0.00003 0.00007 0.00006 0.00005 0.00009 0.00008 -0.00151 -0.00159 -0.00169 -0.00178 -0.00171 -0.00179 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00049 -0.00045 -0.00050 -0.00043 -0.00038 -0.00043 0.00004 0.00003 0.00007 -0.00003 -0.00004 0.00000 -0.00014 -0.00002 0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00003 0.00002 0.00004 -0.00003 0.00000 0.00001 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0.00007 -0.00011 -0.00009 -0.00011 -0.00008 -0.00006 -0.00008 -0.00006 -0.00005 -0.00007 0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00006 -0.00005 0.00036 0.00036 0.00034 0.00032 0.00031 0.00029 0.00032 0.00032 0.00030 0.00043 0.00044 0.00041 0.00045 0.00046 0.00043 0.00043 0.00044 0.00041 0.00068 0.00070 0.00068 0.00070 0.00071 0.00073 0.00016 -0.00002 0.00014 -0.00004 -0.00008 -0.00012 -0.00011 -0.00009 -0.00012 -0.00012 -0.00010 -0.00014 -0.00013 -0.00112 -0.00081 -0.00073 -0.00118 -0.00087 -0.00079 -0.00117 -0.00086 -0.00078 0.00033 0.00029 0.00030 0.00038 0.00035 0.00035 0.00037 0.00034 0.00035 -0.00328 -0.00342 -0.00361 -0.00375 -0.00368 -0.00382 0.00035 0.00034 0.00035 0.00037 0.00037 0.00037 0.00037 0.00037 0.00037 -0.00155 -0.00148 -0.00158 -0.00139 -0.00132 -0.00141 0.00010 0.00011 0.00011 -0.00007 -0.00006 -0.00006 2.83100 2.64308 2.36839 2.93374 2.93224 2.92459 2.09471 2.94941 2.09600 2.10002 2.90408 2.09969 2.08760 2.87078 2.09337 2.09143 2.09389 2.09025 2.08817 2.08797 2.08150 2.57935 2.08156 2.91846 2.91169 2.09364 2.09131 2.92114 2.09860 2.09892 2.87406 2.09319 2.09446 2.91767 2.09601 2.09546 2.87510 2.87057 2.09090 2.09115 2.08909 2.09529 2.08796 2.09497 2.09449 2.09477 2.08277 2.03699 1.95109 1.91930 1.87649 1.95035 1.87972 1.88370 2.02242 1.88100 1.90664 1.88931 1.89710 1.86080 2.00347 1.90860 1.92659 1.87500 1.88183 1.86258 1.99132 1.90576 1.88366 1.89559 1.93285 1.84929 1.93582 1.93337 1.95459 1.87857 1.88562 1.87283 1.94333 1.89220 1.80121 1.93120 1.96841 1.92242 2.22780 2.01129 2.04409 1.95897 1.91492 1.91974 1.90933 1.90968 1.84789 1.97056 1.91339 1.91254 1.90450 1.90460 1.85463 1.97656 1.93824 1.93325 1.88339 1.88530 1.84102 2.15056 1.92454 2.20809 1.97060 1.90478 1.90498 1.91274 1.91295 1.85413 2.11118 2.16912 2.00289 1.93786 1.93661 1.94595 1.87821 1.88091 1.88152 1.93952 1.95028 1.93915 1.88810 1.85902 1.88422 1.93240 1.93048 1.96999 1.85899 1.88649 1.88116 1.38723 -0.74119 -2.77984 0.04778 -3.09469 1.02371 -3.14069 -1.12546 -3.08244 -0.96366 1.05157 -1.03580 1.08299 3.09821 -3.00093 1.17403 -0.87004 1.12261 -0.98562 -3.02969 -0.94335 -3.05158 1.18754 -1.12413 0.96084 3.05096 1.05332 3.13829 -1.05477 3.11691 -1.08131 1.00882 0.88188 -1.24257 3.03798 -1.23246 2.92628 0.92364 3.03604 0.91159 -1.09104 0.94049 3.04614 -1.07488 3.06708 -1.11045 1.05171 -1.21448 0.89118 3.05334 1.67338 -1.46531 -2.47976 0.66474 -0.45591 2.68859 -3.13814 0.00226 0.00050 3.14090 3.13933 -1.01657 1.01253 1.01265 3.13994 -1.11414 -1.01332 1.11397 -3.14012 -3.13759 -1.01523 1.02444 -1.00773 1.11463 -3.12888 1.00934 3.13170 -1.11181 -3.13936 -1.00768 1.01173 1.01154 -3.13996 -1.12055 -1.00810 1.12359 -3.14019 3.05833 -0.08418 0.90548 -2.23703 -1.07700 2.06368 -1.05345 1.03455 3.13211 3.10253 -1.09266 1.00490 1.07417 -3.12102 -1.02346 2.11558 0.00470 -2.10097 -1.02493 -3.13581 1.04171 2.14004 -2.08659 0.02260 -1.00268 1.05387 -3.12013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000006 0.006109 0.001767 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.511715e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 10 11 11 11 12 12 12 14 14 14 15 15 16 16 16 17 17 17 18 18 18 8 13 13 4 5 7 19 6 20 21 8 22 23 9 24 25 26 27 28 29 30 15 31 11 12 32 33 14 34 35 13 36 37 16 38 39 17 18 40 41 42 43 44 45 46 47 48 1.4982 1.3987 1.2533 1.5525 1.5517 1.5476 1.1085 1.5608 1.1092 1.1113 1.5368 1.1111 1.1047 1.5192 1.1078 1.1067 1.108 1.1061 1.105 1.1049 1.1015 1.3649 1.1015 1.5444 1.5408 1.1079 1.1067 1.5458 1.1105 1.1107 1.5209 1.1077 1.1083 1.544 1.1092 1.1089 1.5214 1.519 1.1065 1.1066 1.1055 1.1088 1.1049 1.1086 1.1084 1.1085 1.1022 -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 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 8 4 4 4 5 5 7 3 3 3 6 6 20 3 3 3 8 8 22 4 4 4 9 9 24 3 3 3 26 26 27 1 1 1 5 5 29 6 6 15 11 11 11 12 12 32 10 10 10 14 14 34 10 10 10 13 13 36 1 1 2 11 11 11 16 16 38 9 9 17 14 14 14 40 40 41 15 15 15 43 43 44 15 15 15 46 46 47 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 5 7 19 7 19 19 6 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 26 27 28 27 28 28 5 29 30 29 30 30 15 31 31 12 32 33 32 33 33 14 34 35 34 35 35 13 36 37 36 37 37 2 12 12 16 38 39 38 39 39 17 18 18 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 116.7096 111.7887 109.9692 107.5121 111.747 107.7015 107.9275 115.8751 107.7723 109.2439 108.2481 108.6966 106.6164 114.7932 109.3515 110.3844 107.4305 107.8202 106.7192 114.0943 109.1922 107.9267 108.6087 110.7445 105.9551 110.9147 110.7752 111.9884 107.6342 108.0375 107.3052 111.3499 108.4115 103.1968 110.6503 112.7838 110.1469 127.6398 115.2413 117.1187 112.2395 109.7211 109.9893 109.3942 109.42 105.8753 112.9046 109.6313 109.5783 109.1203 109.1251 106.262 113.2521 111.0417 110.778 107.9015 108.029 105.4793 123.2195 110.267 126.5135 112.9071 109.1358 109.1469 109.5935 109.6027 106.2337 120.9618 124.2812 114.7569 111.0307 110.9617 111.4942 107.6132 107.7689 107.8023 111.1285 111.7415 111.1025 108.1827 106.5154 107.9556 110.7202 110.6081 112.8737 106.5115 108.0865 107.7814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 8 8 5 5 5 7 7 7 19 19 19 4 4 4 7 7 7 19 19 19 4 4 4 5 5 5 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 24 24 25 25 6 6 31 31 12 12 12 32 32 32 33 33 33 11 11 11 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 10 10 36 36 37 37 11 11 11 38 38 38 39 39 39 9 9 9 18 18 18 9 9 9 17 17 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 8 8 8 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 15 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 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 5 29 30 2 12 6 20 21 6 20 21 6 20 21 8 22 23 8 22 23 8 22 23 26 27 28 26 27 28 26 27 28 9 24 25 9 24 25 9 24 25 1 29 30 1 29 30 1 29 30 15 31 15 31 15 31 17 18 17 18 14 34 35 14 34 35 14 34 35 13 36 37 13 36 37 13 36 37 16 38 39 16 38 39 16 38 39 1 2 1 2 1 2 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 46 47 48 46 47 79.4134 -42.5375 -159.3398 2.7645 -177.2782 58.6518 -179.9533 -64.4881 -176.6125 -55.2176 60.2476 -59.3497 62.0452 177.5104 -171.9344 67.2719 -49.8432 64.3253 -56.4683 -173.5835 -54.0461 -174.8398 68.045 -64.4087 55.0528 174.8078 60.351 179.8124 -60.4326 178.5876 -61.9509 57.8041 50.5072 -71.2145 174.0443 -70.6329 167.6453 52.9041 173.9337 52.2119 -62.5293 53.8612 174.5058 -61.6093 175.7047 -63.6507 60.2342 -69.6091 51.0355 174.9204 95.8387 -83.9959 -142.1184 38.047 -26.1621 154.0032 -179.8113 0.1305 0.0207 179.9624 179.875 -58.2382 58.02 58.0258 179.9126 -63.8291 -58.0534 63.8334 -179.9083 -179.7066 -58.1222 58.738 -57.6712 63.9132 -179.2266 57.8983 179.4828 -63.657 -179.8908 -57.7523 57.9507 57.9351 -179.9263 -64.2233 -57.781 64.3576 -179.9394 175.4171 -4.6273 52.0867 -127.9577 -61.4969 118.4587 -60.378 59.2555 179.4365 177.7407 -62.6258 57.5552 61.5242 -178.8423 -58.6613 121.3023 0.354 -120.2861 -58.6448 -179.593 59.7668 122.6093 -119.5589 1.2882 -57.4457 60.3861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:16,17,18,7,14,11,10,6,9,4,12,5,8,15,3,13,2,1/E:(2,3)/CRV:9.3,14.3,16.3,17.1/rA:48OO1CCCCCCC3CCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5;s6;;s10;s10;s1s2s12;s11;s9;s14;s15;s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306614 0.000000 2.935516 4.419152 0.000000 4.333555 5.410695 1.546385 0.000000 2.395433 3.331700 1.540217 2.552908 0.000000 4.726516 5.201724 2.609039 1.535714 3.103110 0.000000 3.590019 5.470071 1.533946 2.505219 2.540556 3.920079 0.000000 1.422394 2.715607 2.569110 3.930961 1.525075 4.507977 3.075156 0.000000 4.531863 4.951256 3.090228 2.530364 3.673520 1.503212 4.474646 4.772147 0.000000 3.723238 2.849141 6.077260 7.047717 5.557962 6.696014 7.085864 4.900017 5.810798 0.000000 4.896018 4.368709 7.141595 8.077587 6.846643 7.715997 8.077640 6.200079 6.631882 1.531843 0.000000 2.352340 2.432527 4.777779 5.901691 4.403947 5.818873 5.652830 3.678245 5.045178 1.528632 2.544352 0.000000 1.370028 1.223246 3.893993 5.064425 3.146020 5.057250 4.826466 2.366228 4.648552 2.538975 3.900933 1.512663 0.000000 6.210810 5.243661 8.455005 9.302562 8.039373 8.775467 9.478857 7.423639 7.672996 2.525757 1.528866 3.895959 5.064669 0.000000 5.555143 6.050598 4.134031 3.466060 4.938978 2.566592 5.341061 5.964170 1.346702 6.420016 6.977438 5.745452 5.643518 7.975030 0.000000 7.414490 6.688172 9.593396 10.426584 9.327052 9.918434 10.550464 8.706220 8.705999 3.879538 2.520489 5.064052 6.380851 1.520411 8.825219 0.000000 5.945879 6.341288 5.146810 4.785089 5.892681 3.963528 6.312130 6.656081 2.534720 6.024890 6.269751 5.554253 5.839896 7.179851 1.502238 7.836209 0.000000 6.781842 7.409432 4.848599 3.797779 5.833347 3.041437 5.841752 7.021183 2.475110 7.921853 8.457272 7.194071 7.018253 9.450500 1.506253 10.247241 2.525494 0.000000 2.587970 4.208538 1.096832 2.158204 2.165575 2.856248 2.134115 2.792775 2.762391 5.373780 6.293156 4.044835 3.464331 7.652773 3.643209 8.705964 4.406155 4.558589 0.000000 4.966992 6.265570 2.167430 1.098212 3.493187 2.152973 2.687167 4.727738 2.806384 7.610311 8.491190 6.415210 5.771258 9.767061 3.339564 10.781710 4.622244 3.369492 2.481257 0.000000 4.946633 5.929453 2.170082 1.097900 2.812315 2.146739 2.729436 4.245252 3.455792 7.861850 8.983645 6.723460 5.721741 10.183185 4.400386 11.365305 5.790674 4.532632 3.062626 1.755889 0.000000 3.338476 4.048349 2.171620 2.798167 1.096703 3.444625 2.792082 2.148152 4.358858 6.512622 7.857688 5.416675 4.066704 9.000533 5.640972 10.329020 6.738416 6.355981 3.072302 3.786877 2.611310 0.000000 2.637868 2.834909 2.166604 2.758914 1.094681 2.715144 3.483012 2.129499 3.146187 5.081923 6.413819 4.149976 2.901163 7.485081 4.474745 8.817915 5.386924 5.486274 2.513106 3.767346 3.130363 1.760947 0.000000 4.591049 4.651922 2.909836 2.177548 2.821034 1.095885 4.296707 4.220213 2.123876 6.454583 7.617348 5.700564 4.755172 8.579167 3.337723 9.827028 4.603403 3.961908 3.288808 3.067262 2.475353 3.029927 2.177838 0.000000 5.817548 6.222125 3.530918 2.157663 4.079036 1.095115 4.662830 5.537576 2.157887 7.686711 8.663924 6.871205 6.135499 9.668338 2.781668 10.779807 4.264763 2.723520 3.839929 2.463608 2.435759 4.239218 3.711295 1.729338 0.000000 4.238605 5.920391 2.184481 2.826005 2.766472 4.271894 1.095227 3.381051 5.115775 7.843440 8.936735 6.451180 5.448850 10.297588 6.062988 11.435686 7.163652 6.443662 3.059617 3.130639 2.602856 2.569997 3.767384 4.506536 4.892511 0.000000 4.405130 6.349782 2.178248 2.683442 3.494421 4.142431 1.095590 4.096773 4.604558 7.699779 8.553687 6.253551 5.616916 9.988770 5.228670 10.961458 6.179317 5.520286 2.509333 2.399188 2.981573 3.771167 4.319083 4.752690 4.734444 1.771619 0.000000 3.171512 5.286785 2.186424 3.470352 2.853116 4.765218 1.093871 2.805245 5.113301 6.747241 7.688666 5.255600 4.517413 9.128459 5.968105 10.162025 6.753170 6.622175 2.445701 3.661698 3.772820 3.234396 3.844840 5.065544 5.606088 1.774661 1.758247 0.000000 2.092542 2.401549 3.514963 4.720380 2.170015 5.119052 4.054978 1.096709 5.442528 4.942798 6.356075 3.965260 2.513061 7.430366 6.695594 8.795849 7.375342 7.790469 3.804205 5.620186 4.905771 2.462107 2.472481 4.615568 6.113803 4.175557 5.113625 3.802492 0.000000 2.045586 3.693272 2.847975 4.290456 2.180241 5.161065 2.763361 1.093751 5.512946 5.674912 6.877203 4.354418 3.217996 8.166747 6.642289 9.380615 7.357993 7.592704 3.160308 4.955125 4.495391 2.521705 3.057776 4.995549 6.143753 2.958408 3.788317 2.223910 1.750276 0.000000 3.752763 3.976208 3.073841 3.032371 3.342656 2.192092 4.535863 4.182843 1.089519 4.732771 5.612713 4.021211 3.669059 6.653078 2.082747 7.745605 2.728987 3.453642 2.572911 3.491654 3.967853 4.191073 2.685870 2.401446 3.060089 5.239727 4.844205 4.977843 4.783266 5.030310 0.000000 4.041076 2.764963 6.025776 6.795203 5.464416 6.220787 7.211987 5.069541 5.312361 1.097283 2.161064 2.157984 2.768725 2.758801 5.918474 4.179222 5.547239 7.419359 5.377432 7.404912 7.595893 6.382422 4.796578 5.905602 7.144120 7.931219 7.825300 7.034271 5.072137 5.980160 4.238001 0.000000 4.004179 2.799193 6.602638 7.655598 5.870626 7.356339 7.542942 5.027730 6.622616 1.097413 2.162707 2.155747 2.771522 2.740016 7.348422 4.148431 7.052623 8.843727 6.019531 8.306877 8.375949 6.728174 5.429277 6.993129 8.365259 8.206037 8.258964 7.134876 4.851442 5.764153 5.535247 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6.863330 7.388840 6.615810 6.537691 8.035394 1.519029 8.868266 2.560840 0.000000 2.596722 3.931514 1.108467 2.162050 2.163875 2.857651 2.163314 2.783600 2.733997 5.059863 6.045361 3.913140 3.291329 7.316331 3.569576 8.431023 4.285847 4.501134 0.000000 5.002797 5.953419 2.165994 1.109155 3.510156 2.179538 2.707903 4.756036 2.907929 7.156282 8.074116 6.233672 5.598323 9.179251 3.449064 10.238844 4.753345 3.518941 2.476874 0.000000 5.056218 5.735927 2.186848 1.111280 2.845708 2.186993 2.773262 4.311966 3.517353 7.595446 8.757055 6.678583 5.672523 9.826113 4.493908 11.051962 5.864563 4.741631 3.083350 1.780481 0.000000 3.442873 4.080407 2.187433 2.870518 1.111108 3.569880 2.777919 2.149246 4.391273 6.566050 7.935026 5.529373 4.166453 9.072543 5.682953 10.429525 6.671148 6.527873 3.084278 3.851094 2.698221 0.000000 2.808607 2.716071 2.195946 2.745685 1.104695 2.708569 3.520863 2.149688 3.070847 5.083054 6.484513 4.293615 2.978758 7.497992 4.409091 8.890643 5.227523 5.511652 2.557057 3.769673 3.103699 1.777958 0.000000 4.745733 4.393501 2.979455 2.190860 2.904705 1.107751 4.371252 4.291805 2.146846 6.187155 7.435167 5.711666 4.721489 8.228477 3.374187 9.555587 4.605280 4.080708 3.357970 3.085483 2.461031 3.182090 2.219496 0.000000 5.868214 5.847626 3.554812 2.173532 4.154924 1.106736 4.708322 5.586319 2.173414 7.128458 8.151045 6.661094 5.945278 8.923221 2.786541 10.091608 4.280769 2.814364 3.812240 2.436638 2.508234 4.436082 3.747436 1.768046 0.000000 4.409054 5.968649 2.201632 2.830744 2.830778 4.312667 1.108038 3.541294 5.151555 7.836764 8.934297 6.541109 5.554663 10.257856 6.096905 11.412181 7.160344 6.546913 3.095872 3.113534 2.608102 2.586152 3.809541 4.556161 4.936849 0.000000 4.438533 6.213934 2.198407 2.751624 3.528787 4.219593 1.106110 4.155946 4.686785 7.448614 8.305299 6.146850 5.537051 9.663563 5.293666 10.652951 6.226379 5.616364 2.521858 2.452066 3.075067 3.796977 4.367860 4.845217 4.786069 1.787120 0.000000 3.251054 5.291465 2.212870 3.516327 2.846458 4.828089 1.105011 2.850494 5.161766 6.758653 7.717807 5.320658 4.564625 9.146546 6.002313 10.205817 6.732668 6.697610 2.512445 3.713020 3.813420 3.146338 3.880172 5.150407 5.661546 1.790821 1.780922 0.000000 2.123907 2.507683 3.548856 4.745624 2.186360 5.091382 4.169240 1.104902 5.236860 5.099019 6.509335 4.072161 2.619055 7.653166 6.461139 9.031461 6.948127 7.685594 3.773679 5.647222 4.987061 2.514787 2.436293 4.643746 6.148665 4.398146 5.208878 3.880375 0.000000 2.052131 3.782824 2.913479 4.376962 2.210429 5.224215 2.883964 1.101473 5.444939 5.796043 6.993406 4.433402 3.297691 8.343006 6.542833 9.567783 7.102061 7.596077 3.176257 5.039726 4.626760 2.521618 3.092169 5.106256 6.247902 3.187717 3.887249 2.278472 1.808978 0.000000 3.634395 3.249873 3.111361 3.101905 3.261403 2.224473 4.603908 4.018084 1.101504 4.032328 5.110086 3.694110 3.220343 5.950995 2.108802 7.202377 2.669540 3.522853 2.617941 3.620127 4.018575 4.173764 2.591837 2.435987 3.096151 5.291279 4.955946 5.049436 4.499928 4.922089 0.000000 4.052160 2.855611 5.646436 6.221972 5.345515 5.520647 6.909002 5.127786 4.292963 1.107889 2.183397 2.176038 2.788967 2.809280 4.593812 4.248786 3.854910 6.081988 4.869598 6.704848 7.130554 6.359852 4.720408 5.481964 6.364157 7.735463 7.356773 6.868465 5.225096 6.025108 3.310402 0.000000 4.098722 2.808140 6.444209 7.303815 5.852070 6.800926 7.541400 5.191941 5.760520 1.106695 2.185951 2.175482 2.790647 2.813209 6.241464 4.254133 5.576316 7.749239 5.748242 7.888710 8.121828 6.792572 5.349401 6.614424 7.748122 8.317270 8.131733 7.275026 5.037517 5.990011 4.692776 1.767194 0.000000 5.100417 4.855650 7.426572 8.368839 7.271991 8.065505 8.262288 6.524380 6.817012 2.184208 1.110528 2.794764 4.217645 2.178841 6.902813 2.800335 5.877823 8.268291 6.485450 8.665336 9.336217 8.321310 7.015845 8.194085 8.966388 9.220628 8.600347 7.853919 6.683654 7.057185 5.919848 3.100577 2.546944 0.000000 5.058679 4.879554 6.737648 7.433804 6.863993 7.009694 7.681758 6.468594 5.621270 2.183657 1.110708 2.792278 4.212631 2.179037 5.447157 2.799269 4.267872 6.719290 5.712568 7.593226 8.478637 7.965236 6.541718 7.301301 7.791064 8.691902 7.863397 7.472473 6.822394 7.082632 4.887323 2.542846 3.101616 1.777009 0.000000 2.576041 3.198237 4.342329 5.315985 4.454849 5.255963 5.197544 3.997103 4.182385 2.196965 2.813709 1.107707 2.139096 4.258207 4.506760 5.276689 4.012544 5.865807 3.359858 5.586584 6.295935 5.553311 4.366216 5.531290 6.213284 6.183797 5.515526 4.932840 4.534769 4.546240 3.381537 2.555432 3.104200 3.135464 2.587192 0.000000 2.650923 3.153909 5.338447 6.547811 5.050999 6.585115 6.013923 4.080198 5.675480 2.194079 2.814692 1.108313 2.141210 4.258527 6.174484 5.279577 5.683136 7.577717 4.540634 6.962114 7.398489 6.043565 5.037816 6.652269 7.621635 6.898724 6.514619 5.487217 4.317941 4.502097 4.739994 3.103216 2.549933 2.590773 3.137316 1.763714 0.000000 6.474740 5.327924 8.060302 8.502816 7.900396 7.657785 9.284725 7.661895 6.261220 2.798817 2.178022 4.231624 5.249168 1.109152 6.094303 2.182325 4.864591 7.376148 7.183870 8.829701 9.469506 8.922952 7.255066 7.709961 8.322916 10.179255 9.591279 9.226544 7.736376 8.502463 5.484417 2.575845 3.128603 3.092754 2.532860 4.450568 4.788333 0.000000 6.508305 5.307779 8.644494 9.331088 8.258055 8.634429 9.770458 7.710168 7.353060 2.800446 2.177962 4.234033 5.254419 1.108877 7.422946 2.182240 6.322844 8.808904 7.812336 9.766376 10.244408 9.243061 7.686112 8.560387 9.431688 10.634454 10.203794 9.538252 7.615935 8.482317 6.421442 3.128371 2.582544 2.531802 3.092815 4.789984 4.450456 1.774115 0.000000 7.671142 7.138743 9.784275 10.541219 9.704006 10.028907 10.694135 9.077356 8.631052 4.283606 2.847052 5.301068 6.690359 2.198666 8.419630 1.106451 7.102290 9.645779 8.796451 10.752973 11.556801 10.767222 9.323556 10.191742 10.795430 11.683365 10.931440 10.356829 9.197766 9.659351 7.833632 4.817389 4.481631 2.619407 3.169093 5.501835 5.210175 3.108840 2.545431 0.000000 7.631763 7.148008 9.258294 9.801592 9.390649 9.189052 10.237216 9.026462 7.708989 4.275558 2.837286 5.288599 6.677503 2.197896 7.260429 1.106588 5.826054 8.341911 8.228432 9.894203 10.862551 10.483437 8.962045 9.478417 9.828897 11.256375 10.345337 10.055661 9.290234 9.666217 7.074116 4.471398 4.814886 3.156430 2.607253 5.194432 5.491587 2.551671 3.108398 1.785986 0.000000 8.463312 7.548435 10.293682 10.831350 10.196530 10.077796 11.381439 9.779009 8.636288 4.773241 3.538460 6.076952 7.326516 2.203793 8.313476 1.105496 6.929493 9.470624 9.338320 11.061584 11.839087 11.245208 9.646288 10.197994 10.727128 12.340939 11.614911 11.197431 9.853117 10.503350 7.903097 4.933711 4.942690 3.818858 3.813425 6.266051 6.271125 2.526563 2.533532 1.786877 1.787367 0.000000 5.828920 6.002742 5.372298 5.218065 6.209103 4.626002 6.387967 6.733437 3.252581 4.978442 5.038384 4.924080 5.480053 5.699884 2.181814 6.299949 1.108769 2.833233 4.470774 4.939270 6.290436 7.182229 5.877056 5.397716 4.922925 7.325202 6.156978 6.751776 7.442752 7.362902 3.454125 4.399436 6.022020 5.870388 4.177872 4.055481 5.773076 5.197834 6.633137 7.017220 5.660853 6.987879 0.000000 4.856980 4.479084 4.957884 4.989731 5.358748 4.154188 6.233571 5.767829 2.636890 3.529727 3.928357 3.729210 4.174658 4.537598 2.186551 5.492644 1.104906 3.517976 4.096739 5.102297 6.029503 6.369676 4.809317 4.600693 4.695925 7.118416 6.317910 6.525691 6.274551 6.578068 2.317164 2.754318 4.473199 4.893018 3.382512 3.168216 4.735856 3.959749 5.307217 6.252098 5.142973 6.155071 1.792974 0.000000 6.536731 6.074863 6.074087 5.677122 6.637455 4.622477 7.336093 7.300294 3.246498 5.167767 5.360342 5.514449 5.905366 5.622927 2.181367 6.343691 1.108611 2.841222 5.337649 5.605116 6.646129 7.540789 6.029448 5.175124 4.755875 8.149365 7.257147 7.808238 7.821436 8.110595 3.444035 4.293629 6.052456 6.375958 4.727835 4.921311 6.508918 4.827386 6.448355 7.247677 5.838277 6.804481 1.776863 1.790269 0.000000 7.513209 7.384263 5.913260 4.916985 6.780125 3.930142 7.004487 7.871653 3.284685 7.303096 7.740938 7.266289 7.259311 8.190470 2.174232 8.958589 2.817093 1.108366 5.519855 4.568915 5.655878 7.424674 6.300776 4.717156 3.459048 7.603422 6.721248 7.778975 8.518056 8.569111 4.171126 6.431945 8.164796 8.691814 7.077552 6.565921 8.267184 7.420957 8.971994 9.819949 8.411738 9.448651 3.168662 3.833692 2.646041 0.000000 6.880060 7.300098 5.152859 4.338361 6.322585 3.897247 5.967837 7.314305 3.267225 7.165737 7.527480 6.818356 6.896076 8.253836 2.172914 8.945908 2.837680 1.108500 4.657514 3.685043 5.189230 7.017280 6.117778 4.922098 3.649270 6.671831 5.482835 6.684573 8.136137 7.829944 4.158142 6.498788 8.133871 8.332691 6.734421 5.937992 7.690808 7.678946 9.111259 9.667547 8.313569 9.601516 2.659776 3.844229 3.216406 1.776405 0.000000 6.814788 7.005284 4.648238 3.425631 5.651344 2.731903 5.600896 6.906490 2.718671 7.515688 8.191025 7.145354 6.851074 8.899020 2.196295 9.817654 3.524972 1.102151 4.506889 2.978787 4.040453 6.141380 5.347718 3.680410 2.101118 6.065408 5.292986 6.500806 7.626770 7.491700 3.809304 6.740162 8.340197 9.044559 7.582964 6.442602 8.098682 8.251749 9.610903 10.573841 9.340374 10.435686 3.853902 4.367078 3.849392 1.789330 1.785976 0.000000 0.4226973 0.2069222 0.1523821 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= 233 233 233 233 233 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 69846 LenC2= 12450 LenP2D= 38303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.97D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 232 232 232 232 233 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -776.527715720879 -776.618267171582 -0.090551450703 -776.932960718956 -0.314693547374 -775.628749254254 1.304211464702 -776.928745747972 -1.299996493718 -777.078145785827 -0.149400037855 -777.078862269000 -0.000716483173 -777.079285016175 -0.000422747175 -777.079330242160 -0.000045225986 -777.079338153163 -0.000007911002 -777.079354345372 -0.000016192209 -777.079354740135 -0.000000394763 -777.079354588748 0.000000151387 -777.079354826759 -0.000000238011 -777.079354835666 -0.000000008907 -777.079354835947 -0.000000000281 -777.079354836078 -0.000000000131 -777.079354836063 0.000000000015 -777.079354836 18 7.740039715622e+02 -4.515376481596e+03 1.610599302303e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391106. IVT= 194806 IEndB= 194806 NGot= 2818572288 MDV= 2400179823 LenX= 2400179823 LenY= 2400121782 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.15807492e-01 1.97573623e-01 -6.05011788e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011283981 0.001901220 -0.021074558 -0.002647923 -0.011204144 0.041971587 -0.008651286 -0.000411920 0.000062697 0.001455610 -0.003623553 0.001948533 -0.001150854 0.002326659 -0.001562912 0.000256938 0.004845110 0.002140499 0.001965582 0.000358106 -0.002326715 -0.029208192 -0.019234214 0.012421057 0.013278554 -0.008088313 0.004573281 -0.002303421 0.000068843 -0.000575204 -0.003167157 -0.005181716 0.008049250 0.003540274 0.001119367 0.005776509 0.021389952 0.018992789 -0.030982053 -0.000525573 0.001153363 -0.004924365 -0.016067598 0.004747911 -0.002097359 0.005417170 0.003005412 0.001780209 0.004913871 -0.008953197 0.003581426 -0.002267108 0.003373689 -0.004819999 0.005938107 0.004179027 -0.001106109 -0.001437452 0.003232155 -0.005691344 -0.006089888 -0.006365657 0.002425821 -0.006198327 -0.004532451 0.003234623 0.002869546 0.003044298 0.006558560 0.002991649 -0.005518756 0.004895926 -0.006031831 0.004678982 0.000295388 -0.005146807 -0.005132788 0.002996485 -0.003835898 0.003571705 -0.004311256 0.004210636 -0.004727123 -0.003853862 0.005133731 0.000697695 0.006276544 -0.000564422 -0.000566673 -0.008346261 0.008607684 -0.003441721 0.000381786 -0.001686248 0.002454312 0.005547174 0.002774944 -0.004430048 0.003254654 0.003122032 -0.003328171 -0.007057774 -0.002976412 0.006764981 -0.003948569 -0.003478838 0.003780977 -0.007226013 -0.001224002 -0.001431144 -0.008201013 -0.003218483 0.002694026 0.006698927 0.001717993 -0.006579870 0.004122236 0.002856750 -0.003134995 -0.006024671 -0.002173388 0.006137216 -0.003585039 0.007048950 0.003519448 0.002000169 -0.000587438 0.004319947 -0.007300103 0.006288152 -0.002652264 0.000964519 0.000398884 0.008453722 0.001688850 -0.002687084 0.007936233 0.003973756 -0.000750010 0.006250968 -0.005931892 -0.003385350 -0.005069443 0.003326603 0.041971587 0.007720807 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -777.093400977462 -777.093438216092 -0.000037238630 -777.093438065540 0.000000150552 -777.093438272343 -0.000000206804 -777.093438288795 -0.000000016451 -777.093438292741 -0.000000003946 -777.093438293228 -0.000000000487 -777.093438293207 0.000000000021 -777.093438293 8 7.728979733054e+02 -4.542084636786e+03 1.624713155308e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391106. IVT= 194806 IEndB= 194806 NGot= 2818572288 MDV= 2400179823 LenX= 2400179823 LenY= 2400121782 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= 28920 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797208 -18.755210 -10.022529 -9.948445 -9.909206 -9.901873 -9.894221 -9.892206 -9.891584 -9.889033 -9.888451 -9.888038 -9.886684 -9.884572 -9.884273 -9.883330 -9.879094 -9.877677 -0.998874 -0.922520 -0.741376 -0.731169 -0.722850 -0.696094 -0.678181 -0.654986 -0.625443 -0.618545 -0.600875 -0.584556 -0.550633 -0.538516 -0.514147 -0.504856 -0.471444 -0.450966 -0.440222 -0.434842 -0.420696 -0.416043 -0.404891 -0.398907 -0.390686 -0.384911 -0.378240 -0.371099 -0.365342 -0.363529 -0.357495 -0.352122 -0.343631 -0.338942 -0.334545 -0.324124 -0.319856 -0.318664 -0.314314 -0.312264 -0.302893 -0.295496 -0.291064 -0.287084 -0.283902 -0.278935 -0.276709 -0.275114 -0.266602 -0.261213 -0.247187 -0.221603 -0.194255 -0.040603 -0.003393 0.051758 0.057548 0.078978 0.081824 0.093088 0.099434 0.105907 0.110718 0.111778 0.119601 0.122180 0.125916 0.132010 0.134298 0.141547 0.144682 0.145463 0.152513 0.152843 0.157606 0.160820 0.162865 0.165540 0.171346 0.178733 0.179864 0.181830 0.184428 0.186059 0.191564 0.198270 0.204249 0.205243 0.208909 0.210753 0.213511 0.218186 0.220674 0.225176 0.228499 0.238496 0.241566 0.245355 0.247023 0.254970 0.261051 0.263348 0.266504 0.276929 0.279559 0.289295 0.296957 0.310023 0.313347 0.320518 0.323692 0.329212 0.333492 0.335522 0.340574 0.351001 0.353532 0.358040 0.366710 0.370572 0.379177 0.392349 0.397169 0.405379 0.411907 0.415905 0.417078 0.424978 0.430789 0.449170 0.463651 0.467086 0.469615 0.481624 0.488742 0.496871 0.498437 0.504941 0.514193 0.519515 0.524995 0.540108 0.554602 0.582870 0.588877 0.599497 0.628676 0.656508 0.690502 0.708449 0.716140 0.749637 0.762524 0.780506 0.838978 0.849690 0.867182 0.875755 0.884023 0.888416 0.908903 0.927560 0.928730 0.942207 0.956009 0.978797 0.992541 0.994226 1.010629 1.021777 1.025486 1.035533 1.058287 1.060634 1.073368 1.079545 1.083962 1.088430 1.110392 1.126662 1.130781 1.135378 1.139562 1.143119 1.146340 1.167480 1.171338 1.175368 1.189549 1.197666 1.212305 1.237253 1.269986 1.277042 1.299072 1.323084 1.339609 1.362471 1.373998 1.408701 1.472873 1.498624 1.736381 1.751365 22.404688 22.410357 22.485157 22.524337 22.572339 22.592693 22.612546 22.630398 22.640215 22.659351 22.667608 22.672345 22.677947 22.681098 22.695395 22.763606 41.526299 41.556354 29.115724 29.116914 15.957220 15.958826 15.955739 15.957976 15.959385 15.956874 15.958061 15.958373 15.957766 15.958831 15.958107 15.956220 15.956431 15.956044 15.957732 15.956822 2.484876 2.813123 1.363089 1.385351 1.420695 1.433119 1.435076 1.447363 1.466055 1.351388 1.435505 1.523015 1.454191 1.442217 1.220279 1.410152 1.578184 1.237488 1.302356 1.013057 1.194957 1.096005 1.227219 1.403598 1.123714 1.248814 0.949079 1.140560 1.094943 1.180099 1.268043 1.261663 1.114706 1.129940 1.003006 1.188431 1.357439 1.141529 1.212425 1.171554 1.711293 1.329574 1.130676 1.304941 1.295534 1.359923 1.482060 1.035701 1.410087 1.313712 2.199918 2.407242 1.190980 2.241546 1.409384 1.702232 1.318837 1.027758 1.096899 1.069715 1.005522 1.221409 1.059429 1.080752 1.062797 1.056626 1.033575 1.153375 1.058234 1.051725 1.260923 1.328781 1.078415 0.930165 1.218971 1.078162 1.066884 1.105426 1.278272 0.979311 1.178813 1.219091 1.070556 1.195002 1.358335 1.453729 1.397380 1.239909 1.267515 1.129551 1.269008 1.355837 1.374354 1.214345 1.395940 1.503730 1.606652 1.447099 1.222516 1.516342 1.429029 1.446594 1.329878 1.343359 1.343428 1.487809 1.447479 1.520110 1.487943 1.213827 1.809967 1.552735 1.604816 1.502455 1.456500 1.755660 1.890313 1.546669 1.762020 1.986065 2.000642 1.685273 1.709709 1.883425 1.531359 2.048267 1.879502 2.033905 1.731848 2.214549 2.430793 2.130493 2.184686 1.660465 2.275084 2.323033 2.119397 2.289452 2.808628 2.387530 2.037877 2.229904 1.739607 2.078330 1.914357 2.595564 1.868517 2.012093 2.013428 2.100001 2.223931 2.310057 2.479475 2.311057 2.797264 2.983539 2.764171 2.903228 2.968670 2.812759 2.946798 2.986782 3.035503 2.885201 3.042108 3.018336 2.967988 3.065354 2.503740 2.850696 3.026006 2.834840 2.606696 2.769868 2.794256 2.668589 2.597244 2.793208 2.654203 2.635715 2.659341 2.604375 2.667786 2.725738 2.742118 2.572411 2.681601 2.825682 2.633321 2.755665 2.616234 2.764289 2.777094 2.740945 2.804972 2.641961 2.827914 2.938381 2.842146 2.805664 2.956240 2.884157 5.003806 5.159855 57.406451 57.408837 57.414758 57.413623 57.402197 57.408889 57.390467 57.400032 57.394329 57.398957 57.391360 57.383113 57.378055 57.382144 57.371492 57.396979 105.847835 105.841100 7.728979733054D+02 PT6006.700S 2017-08-29T07:57:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.219430 -0.214851 0.023438 -0.406871 -0.470377 -0.515690 -0.766582 -0.389569 -0.313693 -0.370774 -0.345548 -0.529987 0.231599 -0.366866 0.366711 -0.700725 -0.793109 -0.806636 0.249579 0.205488 0.196532 0.210982 0.251040 0.220666 0.216419 0.208215 0.218621 0.227867 0.240757 0.234811 0.222355 0.215342 0.212406 0.188292 0.190756 0.238879 0.242986 0.203707 0.202832 0.211354 0.211083 0.218830 0.221280 0.226264 0.221497 0.225921 0.215266 0.238933 0.00000 -9.90187 -9.89422 -9.89221 -9.89158 -9.88903 -9.88845 -9.88804 -9.88668 -9.88457 -9.88427 -9.88333 -9.87909 -9.87768 -0.99887 -0.92252 -0.74138 -0.73117 -0.72285 -0.69609 -0.67818 -0.65499 -0.62544 -0.61855 -0.60088 -0.58456 -0.55063 -0.53852 -0.51415 -0.50486 -0.47144 -0.45097 -0.44022 -0.43484 -0.42070 -0.41604 -0.40489 -0.39891 -0.39069 -0.38491 -0.37824 -0.37110 -0.36534 -0.36353 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0.76252 0.78051 0.83898 0.84969 0.86718 0.87575 0.88402 0.88842 0.90890 0.92756 0.92873 0.94221 0.95601 0.97880 0.99254 0.99423 1.01063 1.02178 1.02549 1.03553 1.05829 1.06063 1.07337 1.07954 1.08396 1.08843 1.11039 1.12666 1.13078 1.13538 1.13956 1.14312 1.14634 1.16748 1.17134 1.17537 1.18955 1.19767 1.21231 1.23725 1.26999 1.27704 1.29907 1.32308 1.33961 1.36247 1.37400 1.40870 1.47287 1.49862 1.73638 1.75136 22.40469 22.41036 22.48516 22.52434 22.57234 22.59269 22.61255 22.63040 22.64022 22.65935 22.66761 22.67234 22.67795 22.68110 22.69540 22.76361 41.52630 41.55635 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 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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 47 H 1S 2S 48 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 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 C 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|47 H 1S|2S|48 H 1S|2S 1.13241 0.85927 0.95029 0.90268 1.06465 1.16198 1.18604 0.26689 0.36113 0.37662 1.13253 0.85915 0.97517 0.85976 1.20960 1.11592 1.05206 0.42324 0.40413 0.21311 1.17433 0.81416 0.72351 0.55173 0.88968 0.86569 0.85581 0.04367 0.03295 0.01551 1.17435 0.81416 0.72482 0.64038 0.87714 0.87809 0.88313 0.15791 0.11946 0.12965 1.17428 0.81420 0.72458 0.63566 0.88041 0.88818 0.89958 0.13130 0.14566 0.16131 1.17427 0.81420 0.72180 0.66515 0.88120 0.89786 0.88854 0.11724 0.17181 0.16869 1.17426 0.81430 0.72344 0.71024 0.90391 0.90479 0.89457 0.21992 0.21413 0.19291 1.17444 0.81410 0.74657 0.63819 0.78160 0.86049 0.93038 0.08280 0.13091 0.19203 1.17444 0.81405 0.74889 0.50716 0.89391 0.89558 0.79402 0.14822 0.08691 0.22603 1.17428 0.81426 0.72363 0.61788 0.87990 0.89579 0.88445 0.11538 0.14614 0.11072 1.17431 0.81424 0.72442 0.61383 0.88100 0.89202 0.87778 0.09698 0.12554 0.13617 1.17424 0.81415 0.72472 0.65228 0.88653 0.90091 0.89921 0.13775 0.16661 0.16144 1.17469 0.81392 0.80666 0.26068 0.80523 0.76389 0.85202 0.08922 0.12499 0.06135 1.17431 0.81428 0.72443 0.60794 0.87846 0.89143 0.87994 0.10664 0.13816 0.14026 1.17448 0.81409 0.75555 0.38026 0.86703 0.89150 0.78161 -0.16827 -0.03734 0.17070 1.17426 0.81436 0.72497 0.68449 0.89616 0.90377 0.89919 0.19142 0.20699 0.19837 1.17423 0.81429 0.72526 0.72756 0.88064 0.92202 0.91496 0.15988 0.24783 0.22360 1.17421 0.81430 0.72352 0.72932 0.90293 0.90613 0.91520 0.19136 0.21944 0.22238 0.51573 0.25172 0.51415 0.28673 0.51356 0.29491 0.51009 0.28660 0.51469 0.22735 0.51426 0.27455 0.51435 0.28213 0.51038 0.28664 0.51092 0.27339 0.51311 0.26276 0.51099 0.25510 0.51676 0.25765 0.51718 0.26127 0.51211 0.28465 0.51195 0.27087 0.51330 0.30202 0.51325 0.30198 0.50661 0.25036 0.50633 0.24941 0.51381 0.28918 0.51390 0.28798 0.51091 0.27955 0.51088 0.28009 0.51126 0.27167 0.50808 0.27869 0.51191 0.26034 0.50767 0.27426 0.50781 0.27332 0.50763 0.27322 0.51295 0.25549 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.261958 -0.244668 0.032953 -0.399087 -0.455165 -0.500756 -0.752466 -0.351522 -0.289218 -0.362430 -0.336283 -0.517845 0.247354 -0.355851 0.370385 -0.693985 -0.790282 -0.798783 0.232558 0.199123 0.191531 0.203309 0.257961 0.211185 0.203527 0.202976 0.215691 0.224124 0.233909 0.225587 0.221554 0.203246 0.217183 0.184680 0.184765 0.243028 0.244262 0.197008 0.198118 0.209543 0.209031 0.217070 0.213225 0.227753 0.218071 0.218873 0.219149 0.231568 0.00000 -2.65196466e-01 1.87109525e-01 -6.43787914e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6741 0.4756 -1.6363 1.8325 -107.2132 -108.3240 -120.1939 2.4202 -2.9709 0.4726 4.6971 3.5864 -8.2835 2.4202 -2.9709 0.4726 -1.9608 -23.1398 -0.0335 -17.9448 -14.5163 6.7117 -5.5088 2.7324 0.7272 11.2152 -6404.9699 -3000.2589 -606.9508 -457.1778 31.4947 -392.7975 -35.0376 28.7104 -37.3115 -1578.3397 -1181.8892 -639.4921 0.2880 6.8268 -133.1303 0 -777.0934383 5.959E-9 1.158E-5 3.4922118,2.6663875,-6.1585993,1.7993312,-2.2087645,0.3513524 C01 [X(C16H30O2)] -0.2651965 0.1871095 -0.6437879 @ -0.000065233 -0.000013385 0.000021641 -0.000002283 -0.000002730 0.000020261 -0.000001151 -0.000004292 0.000008757 -0.000000286 -0.000008646 -0.000003890 -0.000008814 0.000018955 -0.000004823 0.000001208 0.000005848 0.000011744 0.000010033 -0.000010968 -0.000000182 0.000063741 0.000017326 -0.000025176 0.000005320 0.000005852 -0.000004801 0.000006436 0.000001046 -0.000008862 -0.000006973 0.000005753 0.000008956 -0.000033915 0.000022042 0.000021833 0.000041113 -0.000002396 -0.000023498 0.000000403 0.000003762 -0.000009856 -0.000019214 0.000008462 0.000002405 -0.000001941 0.000001084 0.000001774 0.000008950 -0.000018513 0.000001504 -0.000004520 -0.000007468 -0.000004415 0.000004485 -0.000004887 -0.000000822 -0.000000845 -0.000006457 0.000003108 0.000003853 0.000001191 0.000000049 0.000006682 -0.000009992 0.000004347 -0.000003203 0.000002079 0.000002310 0.000000617 0.000000959 -0.000001523 0.000003878 -0.000009073 -0.000011882 0.000001883 -0.000000535 -0.000000804 0.000000518 -0.000005052 0.000003409 0.000000480 -0.000000642 0.000006221 -0.000002347 0.000006418 0.000008173 -0.000003073 0.000001784 0.000003497 -0.000006765 -0.000003591 -0.000008241 0.000003352 0.000001349 0.000003687 -0.000005428 0.000003625 -0.000003910 -0.000000220 0.000002402 0.000001553 0.000004326 -0.000001496 -0.000000579 0.000010138 -0.000015479 -0.000006957 0.000009798 -0.000008822 0.000004565 -0.000000907 0.000002634 0.000002197 -0.000001801 0.000006771 -0.000000387 -0.000000310 0.000005550 0.000001734 -0.000002212 -0.000001672 -0.000000595 -0.000004954 0.000002150 -0.000003780 -0.000001514 0.000000892 -0.000002541 -0.000011799 0.000007862 -0.000002690 -0.000002118 0.000005467 -0.000007664 -0.000000335 -0.000004856 -0.000004017 0.000002391 -0.000002559 0.000001011 0.000002552 0.000002247 -0.000002842 224.1699999999999 AuxInfo=1/0/N:16,17,18,7,14,11,10,6,9,4,12,5,8,15,3,13,2,1/E:(2,3)/CRV:9.3,14.3,16.3,17.1/rA:48OO1CCCCCCC3CCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5;s6;;s10;s10;s1s2s12;s11;s9;s14;s15;s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000114416 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C16H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:16,17,18,7,14,11,10,6,9,4,12,5,8,15,3,13,2,1/E:(2,3)/CRV:9.3,14.3,16.3,17.1/rA:48OO1CCCCCCC3CCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5;s6;;s10;s10;s1s2s12;s11;s9;s14;s15;s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22914.inp" -scrdir="/scratch/" chk=000114416-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 000114416 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000563 0.000114 0.065572 0.024989 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.846143e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1367.3800490490 240 552 240 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:16,17,18,7,14,11,10,6,9,4,12,5,8,15,3,13,2,1/E:(2,3)/CRV:9.3,14.3,16.3,17.1/rA:48OO1CCCCCCC3CCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5;s6;;s10;s10;s1s2s12;s11;s9;s14;s15;s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334032 0.000000 3.013591 4.242782 0.000000 4.398945 5.130664 1.552459 0.000000 2.506524 3.263840 1.551679 2.570242 0.000000 4.770686 4.803187 2.638375 1.560773 3.136304 0.000000 3.679190 5.410681 1.547620 2.538961 2.565604 3.974343 0.000000 1.498175 2.774437 2.601800 3.961446 1.536788 4.516836 3.153608 0.000000 4.417265 4.297450 3.095350 2.584522 3.615858 1.519154 4.518531 4.646244 0.000000 3.776195 2.905318 5.877993 6.688213 5.538204 6.207132 6.975348 5.018237 5.040378 0.000000 4.956416 4.436542 6.990071 7.770748 6.867948 7.305088 7.982610 6.330261 5.988181 1.544371 0.000000 2.396460 2.480337 4.740833 5.788373 4.479716 5.647911 5.652910 3.794100 4.662071 1.540791 2.561316 0.000000 1.398670 1.253291 3.830186 4.938019 3.188880 4.863932 4.829684 2.466674 4.223516 2.556810 3.926878 1.520869 0.000000 6.307612 5.357024 8.226056 8.851692 8.033735 8.168838 9.335782 7.590548 6.798258 2.575427 1.545798 3.946043 5.132003 0.000000 5.355690 5.309779 4.122546 3.528594 4.877653 2.589111 5.371693 5.809099 1.364936 5.379638 6.013844 5.170280 5.099462 6.709613 0.000000 7.530967 6.823727 9.412022 10.030183 9.362220 9.389557 10.432260 8.895354 7.954243 3.955175 2.575115 5.136415 6.468727 1.543951 7.670830 0.000000 5.558626 5.372803 5.085589 4.832803 5.726670 3.968161 6.301908 6.346751 2.512890 4.624266 4.937719 4.704765 5.059974 5.498039 1.521446 6.310797 0.000000 6.639642 6.762949 4.891447 3.935460 5.872515 3.148711 5.922278 6.964986 2.550721 6.863330 7.388841 6.615810 6.537691 8.035395 1.519029 8.868266 2.560841 0.000000 2.596722 3.931513 1.108467 2.162049 2.163875 2.857651 2.163313 2.783600 2.733997 5.059864 6.045362 3.913140 3.291329 7.316331 3.569576 8.431023 4.285848 4.501134 0.000000 5.002797 5.953419 2.165994 1.109155 3.510156 2.179539 2.707903 4.756036 2.907930 7.156283 8.074117 6.233672 5.598323 9.179252 3.449064 10.238844 4.753346 3.518941 2.476875 0.000000 5.056219 5.735926 2.186847 1.111280 2.845708 2.186993 2.773263 4.311966 3.517353 7.595447 8.757055 6.678583 5.672522 9.826114 4.493908 11.051961 5.864564 4.741631 3.083350 1.780481 0.000000 3.442873 4.080407 2.187433 2.870519 1.111108 3.569880 2.777919 2.149246 4.391273 6.566049 7.935026 5.529372 4.166452 9.072543 5.682954 10.429524 6.671148 6.527873 3.084278 3.851094 2.698222 0.000000 2.808608 2.716071 2.195946 2.745685 1.104695 2.708569 3.520863 2.149688 3.070847 5.083054 6.484514 4.293615 2.978758 7.497993 4.409091 8.890643 5.227524 5.511652 2.557057 3.769673 3.103699 1.777957 0.000000 4.745733 4.393501 2.979454 2.190859 2.904706 1.107751 4.371252 4.291805 2.146846 6.187155 7.435168 5.711666 4.721489 8.228478 3.374187 9.555586 4.605280 4.080707 3.357969 3.085482 2.461031 3.182090 2.219496 0.000000 5.868214 5.847626 3.554811 2.173532 4.154924 1.106736 4.708322 5.586319 2.173414 7.128458 8.151045 6.661094 5.945277 8.923221 2.786541 10.091608 4.280769 2.814363 3.812239 2.436638 2.508234 4.436083 3.747436 1.768046 0.000000 4.409054 5.968648 2.201631 2.830744 2.830778 4.312666 1.108037 3.541294 5.151555 7.836763 8.934297 6.541109 5.554663 10.257856 6.096904 11.412180 7.160344 6.546913 3.095872 3.113534 2.608102 2.586153 3.809541 4.556161 4.936848 0.000000 4.438533 6.213933 2.198407 2.751624 3.528787 4.219593 1.106110 4.155946 4.686786 7.448614 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7.015846 8.194086 8.966388 9.220628 8.600347 7.853919 6.683654 7.057185 5.919848 3.100578 2.546944 0.000000 5.058679 4.879554 6.737648 7.433804 6.863993 7.009693 7.681757 6.468594 5.621270 2.183657 1.110708 2.792278 4.212631 2.179038 5.447158 2.799268 4.267872 6.719290 5.712567 7.593226 8.478637 7.965235 6.541718 7.301301 7.791064 8.691902 7.863397 7.472473 6.822393 7.082631 4.887322 2.542846 3.101615 1.777010 0.000000 2.576041 3.198238 4.342329 5.315984 4.454849 5.255962 5.197543 3.997103 4.182385 2.196966 2.813709 1.107708 2.139097 4.258207 4.506760 5.276689 4.012544 5.865807 3.359858 5.586585 6.295935 5.553311 4.366216 5.531290 6.213284 6.183796 5.515525 4.932840 4.534769 4.546240 3.381536 2.555433 3.104200 3.135465 2.587192 0.000000 2.650923 3.153910 5.338448 6.547811 5.050999 6.585115 6.013923 4.080199 5.675481 2.194080 2.814692 1.108313 2.141211 4.258527 6.174485 5.279577 5.683137 7.577717 4.540635 6.962115 7.398490 6.043565 5.037817 6.652269 7.621635 6.898724 6.514619 5.487218 4.317941 4.502096 4.739994 3.103217 2.549932 2.590773 3.137315 1.763715 0.000000 6.474740 5.327925 8.060302 8.502815 7.900395 7.657784 9.284724 7.661895 6.261220 2.798817 2.178023 4.231624 5.249168 1.109153 6.094303 2.182326 4.864590 7.376148 7.183870 8.829701 9.469506 8.922951 7.255066 7.709961 8.322915 10.179255 9.591278 9.226544 7.736376 8.502462 5.484416 2.575845 3.128604 3.092755 2.532860 4.450568 4.788333 0.000000 6.508305 5.307780 8.644494 9.331087 8.258054 8.634428 9.770458 7.710168 7.353060 2.800446 2.177962 4.234033 5.254420 1.108876 7.422946 2.182239 6.322843 8.808904 7.812336 9.766377 10.244409 9.243061 7.686113 8.560387 9.431688 10.634454 10.203794 9.538252 7.615935 8.482316 6.421442 3.128371 2.582544 2.531802 3.092815 4.789984 4.450456 1.774115 0.000000 7.671142 7.138743 9.784275 10.541218 9.704006 10.028906 10.694135 9.077356 8.631051 4.283606 2.847051 5.301068 6.690359 2.198666 8.419630 1.106451 7.102290 9.645779 8.796451 10.752973 11.556801 10.767221 9.323556 10.191741 10.795429 11.683364 10.931440 10.356829 9.197766 9.659350 7.833631 4.817389 4.481631 2.619407 3.169093 5.501835 5.210174 3.108841 2.545431 0.000000 7.631763 7.148009 9.258294 9.801591 9.390649 9.189052 10.237216 9.026462 7.708989 4.275558 2.837286 5.288600 6.677504 2.197897 7.260429 1.106589 5.826054 8.341911 8.228432 9.894203 10.862551 10.483436 8.962046 9.478416 9.828897 11.256375 10.345337 10.055661 9.290233 9.666216 7.074116 4.471398 4.814886 3.156430 2.607253 5.194432 5.491587 2.551672 3.108398 1.785986 0.000000 8.463312 7.548436 10.293683 10.831349 10.196530 10.077796 11.381438 9.779009 8.636288 4.773241 3.538460 6.076952 7.326516 2.203792 8.313476 1.105496 6.929492 9.470625 9.338320 11.061584 11.839087 11.245207 9.646288 10.197994 10.727128 12.340939 11.614911 11.197432 9.853117 10.503349 7.903096 4.933712 4.942690 3.818858 3.813425 6.266051 6.271125 2.526564 2.533532 1.786877 1.787367 0.000000 5.828920 6.002742 5.372298 5.218064 6.209103 4.626002 6.387967 6.733437 3.252581 4.978443 5.038385 4.924081 5.480053 5.699885 2.181814 6.299949 1.108769 2.833233 4.470774 4.939270 6.290436 7.182229 5.877056 5.397716 4.922925 7.325202 6.156978 6.751777 7.442752 7.362901 3.454124 4.399436 6.022021 5.870389 4.177873 4.055480 5.773077 5.197835 6.633137 7.017220 5.660853 6.987879 0.000000 4.856980 4.479085 4.957884 4.989730 5.358748 4.154188 6.233571 5.767829 2.636890 3.529727 3.928358 3.729211 4.174659 4.537599 2.186550 5.492644 1.104905 3.517976 4.096739 5.102297 6.029503 6.369675 4.809318 4.600692 4.695924 7.118415 6.317910 6.525691 6.274551 6.578068 2.317164 2.754319 4.473199 4.893019 3.382513 3.168216 4.735857 3.959749 5.307217 6.252099 5.142974 6.155072 1.792974 0.000000 6.536731 6.074863 6.074087 5.677121 6.637455 4.622477 7.336093 7.300294 3.246498 5.167766 5.360342 5.514449 5.905366 5.622927 2.181367 6.343690 1.108610 2.841223 5.337649 5.605116 6.646130 7.540789 6.029448 5.175124 4.755875 8.149365 7.257148 7.808239 7.821436 8.110594 3.444035 4.293629 6.052456 6.375959 4.727834 4.921311 6.508918 4.827386 6.448354 7.247676 5.838276 6.804480 1.776862 1.790269 0.000000 7.513209 7.384263 5.913260 4.916985 6.780125 3.930142 7.004488 7.871653 3.284685 7.303097 7.740939 7.266289 7.259311 8.190471 2.174232 8.958589 2.817094 1.108367 5.519855 4.568915 5.655879 7.424675 6.300776 4.717156 3.459047 7.603422 6.721249 7.778975 8.518056 8.569110 4.171127 6.431945 8.164797 8.691815 7.077552 6.565921 8.267185 7.420957 8.971994 9.819949 8.411738 9.448651 3.168663 3.833691 2.646041 0.000000 6.880060 7.300098 5.152859 4.338360 6.322586 3.897247 5.967837 7.314305 3.267226 7.165738 7.527481 6.818357 6.896076 8.253836 2.172915 8.945908 2.837681 1.108501 4.657514 3.685043 5.189230 7.017280 6.117778 4.922099 3.649270 6.671830 5.482835 6.684573 8.136137 7.829944 4.158143 6.498789 8.133871 8.332692 6.734422 5.937992 7.690809 7.678946 9.111259 9.667547 8.313569 9.601516 2.659775 3.844229 3.216406 1.776406 0.000000 6.814788 7.005284 4.648238 3.425630 5.651344 2.731903 5.600896 6.906490 2.718671 7.515688 8.191026 7.145354 6.851074 8.899020 2.196294 9.817654 3.524972 1.102150 4.506889 2.978787 4.040453 6.141380 5.347718 3.680410 2.101118 6.065408 5.292986 6.500806 7.626769 7.491699 3.809304 6.740162 8.340197 9.044560 7.582964 6.442601 8.098682 8.251749 9.610903 10.573841 9.340374 10.435686 3.853902 4.367077 3.849392 1.789330 1.785976 0.000000 C16H30O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:16,17,18,7,14,11,10,6,9,4,12,5,8,15,3,13,2,1/E:(2,3)/CRV:9.3,14.3,16.3,17.1/rA:48OO1CCCCCCC3CCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5;s6;;s10;s10;s1s2s12;s11;s9;s14;s15;s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4226972 0.2069222 0.1523821 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 69846 LenC2= 12450 LenP2D= 38303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.97D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 232 233 233 233 233 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -776.571932665738 -776.621143966048 -0.049211300310 -776.907098086467 -0.285954120419 -775.576165073050 1.330933013417 -776.950591460041 -1.374426386990 -777.088947913979 -0.138356453938 -777.091793949764 -0.002846035785 -777.092792572128 -0.000998622364 -777.092880740133 -0.000088168005 -777.092897232063 -0.000016491930 -777.093242474960 -0.000345242896 -777.093242729706 -0.000000254747 -777.093242663950 0.000000065757 -777.093242892706 -0.000000228757 -777.093242912136 -0.000000019430 -777.093242913091 -0.000000000955 -777.093242913207 -0.000000000116 -777.093242913198 0.000000000009 -777.093242913 18 7.728986750741e+02 -4.542085534173e+03 1.624713567136e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391034. IVT= 194734 IEndB= 194734 NGot= 939524096 MDV= 521131703 LenX= 521131703 LenY= 521073662 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425210141. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 1.80D+02 6.88D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 9.97D+01 3.55D+00. 144 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 1.50D-01 3.78D-02. 143 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 5.19D-05 6.26D-04. 56 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 2.73D-09 3.46D-06. 3 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 9.97D-14 2.38D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 634 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.462 -17.595 185.328 -1.325 5.975 149.787 281.485 -25.221 289.039 -4.108 19.186 281.808 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4009.200S 2017-08-29T08:16:42.000+02:00 -18.79719 -18.75521 -10.02251 -9.94844 -9.90920 -9.90185 -9.89422 -9.89220 -9.89158 -9.88903 -9.88844 -9.88803 -9.88668 -9.88457 -9.88427 -9.88330 -9.87909 -9.87769 -0.99887 -0.92252 -0.74137 -0.73116 -0.72285 -0.69609 -0.67818 -0.65498 -0.62544 -0.61854 -0.60087 -0.58455 -0.55063 -0.53852 -0.51415 -0.50486 -0.47144 -0.45096 -0.44022 -0.43484 -0.42069 -0.41604 -0.40489 -0.39890 -0.39068 -0.38491 -0.37824 -0.37110 -0.36534 -0.36352 -0.35749 -0.35212 -0.34363 -0.33894 -0.33454 -0.32412 -0.31985 -0.31866 -0.31431 -0.31226 -0.30289 -0.29549 -0.29106 -0.28708 -0.28390 -0.27893 -0.27671 -0.27512 -0.26660 -0.26121 -0.24718 -0.22160 -0.19424 -0.04060 -0.00338 0.05177 0.05754 0.07899 0.08183 0.09309 0.09944 0.10591 0.11072 0.11179 0.11961 0.12220 0.12592 0.13201 0.13431 0.14155 0.14469 0.14546 0.15252 0.15284 0.15761 0.16083 0.16286 0.16554 0.17135 0.17873 0.17986 0.18184 0.18443 0.18606 0.19157 0.19827 0.20425 0.20524 0.20891 0.21076 0.21351 0.21819 0.22067 0.22518 0.22851 0.23850 0.24157 0.24537 0.24702 0.25498 0.26105 0.26336 0.26652 0.27693 0.27956 0.28932 0.29696 0.31003 0.31335 0.32052 0.32370 0.32923 0.33350 0.33554 0.34058 0.35101 0.35353 0.35805 0.36673 0.37058 0.37918 0.39234 0.39717 0.40538 0.41191 0.41591 0.41714 0.42501 0.43081 0.44918 0.46366 0.46710 0.46963 0.48165 0.48874 0.49690 0.49847 0.50498 0.51421 0.51953 0.52501 0.54013 0.55461 0.58290 0.58890 0.59951 0.62866 0.65653 0.69052 0.70846 0.71615 0.74969 0.76253 0.78053 0.83898 0.84969 0.86718 0.87575 0.88403 0.88842 0.90891 0.92757 0.92873 0.94221 0.95602 0.97881 0.99255 0.99425 1.01063 1.02178 1.02548 1.03554 1.05829 1.06064 1.07337 1.07954 1.08396 1.08843 1.11040 1.12667 1.13078 1.13538 1.13957 1.14312 1.14634 1.16748 1.17133 1.17537 1.18954 1.19767 1.21230 1.23726 1.26999 1.27705 1.29907 1.32309 1.33964 1.36246 1.37399 1.40869 1.47288 1.49862 1.73640 1.75138 22.40470 22.41037 22.48515 22.52434 22.57233 22.59270 22.61255 22.63040 22.64022 22.65935 22.66760 22.67235 22.67795 22.68110 22.69540 22.76362 41.52631 41.55636 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.262022 -0.244753 0.033027 -0.399316 -0.454863 -0.500547 -0.752431 -0.351794 -0.289171 -0.362239 -0.336211 -0.518065 0.247723 -0.355910 0.370471 -0.693951 -0.790259 -0.798827 0.232508 0.199140 0.191570 0.203250 0.257851 0.211114 0.203493 0.202959 0.215691 0.224097 0.233968 0.225603 0.221477 0.203184 0.217144 0.184648 0.184750 0.243065 0.244263 0.197005 0.198134 0.209534 0.209018 0.217069 0.213213 0.227729 0.218063 0.218882 0.219148 0.231568 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C C C C C C C C C C C -0.262022 -0.244753 0.265535 -0.008606 0.006237 -0.085940 -0.109684 0.107777 -0.067694 0.058089 0.033188 -0.030737 0.247723 0.039229 0.370471 -0.058330 -0.131254 -0.129230 0.00000 2.10746237e-01 2.23908028e-01 6.52125009e-01 2.05461708e+02 -1.75948349e+01 1.85328283e+02 -1.32478475e+00 5.97500478e+00 1.49786954e+02 -32.5461 -15.7121 -9.0644 -3.3732 -0.0003 0.0004 0.0007 7.7053 14.7505 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -31.2904 -4.7184 11.8789 18.2177 32.2488 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