Gaussian 09 GINC-KIMIK2124 CBGUSER 000092326 EM64L-G09RevD.01 20-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 248.19469999999984 0 1 AuxInfo=1/0/N:6,7,15,14,20,11,12,18,19,8,9,16,17,5,13,10,4,2,3,1/E:(1,2)(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:40O1NNCC3CCC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s5;s5;s1s2s3;s8;s9;s3;s11s12;s3;s13;s13;s16;s17;s18s19;s6;s6;s6;s7;s7;s7;s2;s8;s9;s11;s12;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11232.inp" -scrdir="/scratch/" chk=000092326.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 000092326 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 16 14 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 15.9949146 14.0030740 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 10 4 10 27 10 13 15 5 6 7 8 9 21 22 23 24 25 26 11 28 12 29 14 30 14 31 16 17 32 33 34 35 18 36 19 37 20 38 20 39 40 1.234 1.4452 1.3956 1.0146 1.4198 1.4514 1.4713 1.5345 1.5399 1.5399 1.3739 1.374 1.0981 1.0952 1.0968 1.0966 1.0968 1.0962 1.3949 1.083 1.3949 1.085 1.3949 1.0862 1.3948 1.086 1.3676 1.3677 1.086 1.0939 1.0919 1.0935 1.3949 1.0844 1.3949 1.0832 1.3949 1.0861 1.3948 1.0861 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 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 4 4 10 10 10 13 2 2 2 5 5 6 4 4 8 4 4 4 21 21 22 4 4 4 24 24 25 5 5 11 5 5 12 1 1 2 8 8 14 9 9 14 3 3 16 11 11 12 3 3 3 33 33 34 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 27 27 13 15 15 5 6 7 6 7 7 8 9 9 21 22 23 22 23 23 24 25 26 25 26 26 11 28 28 12 29 29 2 3 3 14 30 30 14 31 31 16 17 17 12 32 32 33 34 35 34 35 35 18 36 36 19 37 37 20 38 38 20 39 39 19 40 40 122.3597 117.7311 118.4321 119.4993 121.0024 119.4983 112.0735 107.4925 107.4912 110.1794 110.1914 109.3156 118.4541 118.4483 123.0975 110.5533 114.0461 112.014 106.8541 105.5656 107.3209 111.212 111.3942 111.481 107.3163 107.8665 107.3634 118.4464 124.1394 117.3938 118.456 123.1575 118.3704 121.425 124.4515 114.1227 120.0044 120.0397 119.9548 119.9946 120.0148 119.9898 117.9549 117.9626 124.0825 120.0011 119.9953 120.0034 109.0886 112.8173 109.6045 109.1915 110.3786 105.7211 117.9527 123.813 118.1947 117.9562 124.1862 117.8513 120.0092 120.0124 119.9765 120.0077 120.0336 119.9585 119.9916 120.0066 120.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 27 27 27 4 4 27 27 13 13 15 15 10 10 15 15 10 10 10 13 13 13 2 2 6 6 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 4 4 9 9 4 4 8 8 5 5 28 28 5 5 29 29 8 8 30 30 9 9 31 31 3 3 17 17 3 3 16 16 13 13 36 36 13 13 37 37 16 16 38 38 17 17 39 39 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 4 4 4 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 6 7 5 6 7 1 3 1 3 1 2 1 2 16 17 16 17 33 34 35 33 34 35 8 9 8 9 8 9 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 11 28 11 28 12 29 12 29 14 30 14 30 14 31 14 31 12 32 12 32 11 32 11 32 18 36 18 36 19 37 19 37 20 38 20 38 20 39 20 39 19 40 19 40 18 40 18 40 61.2035 -60.0011 -177.5779 -104.7013 134.0941 16.5173 -0.0077 179.678 165.8029 -14.5115 -29.995 150.3303 150.0099 -29.6649 -30.0 150.0184 149.9952 -29.9864 123.067 1.5348 -115.9747 -56.9282 -178.4604 64.0302 -149.6302 30.3711 -29.9866 150.0148 90.7197 -89.279 -44.5729 75.8493 -162.0063 -166.9583 -46.5361 75.6084 71.8114 -167.7663 -45.6219 58.1461 -61.5211 178.5703 -179.4621 60.8707 -59.0379 -58.2391 -177.9063 62.1851 -179.9915 -1.6795 0.007 178.319 -179.9945 1.4903 0.007 -178.5083 -0.0208 179.6073 -178.4472 1.1808 -0.0072 -179.6747 178.5802 -1.0873 0.0207 179.8489 -179.6077 0.2205 -0.0065 -179.8347 179.6611 -0.1671 -179.9899 -2.3232 -0.0095 177.6571 179.9951 -0.9411 0.0148 179.0786 -0.0028 179.4945 -177.8032 1.6941 -0.0077 179.812 -179.1317 0.6879 0.0092 179.9237 -179.4883 0.4262 -0.0039 -179.9184 -179.8237 0.2618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 240 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 11542 LenP2D= 37047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.41D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00133 0.00247 0.00283 0.00639 0.00797 0.00935 0.01253 0.01299 0.01736 0.01926 0.02125 0.02153 0.02156 0.02157 0.02158 0.02168 0.02179 0.02199 0.02208 0.02225 0.02277 0.02292 0.02315 0.02362 0.02415 0.02457 0.02542 0.05103 0.05438 0.05484 0.05580 0.05619 0.05717 0.06497 0.07024 0.07113 0.07585 0.14936 0.15253 0.15415 0.15658 0.15689 0.15901 0.15961 0.15976 0.15989 0.15999 0.16001 0.16002 0.16010 0.16018 0.16041 0.16084 0.16139 0.16172 0.16253 0.16456 0.16652 0.16816 0.21793 0.21946 0.21996 0.22048 0.22189 0.23669 0.23844 0.24975 0.26003 0.26739 0.28736 0.29054 0.29962 0.32188 0.33633 0.33903 0.34040 0.34100 0.34193 0.34244 0.34339 0.34537 0.34780 0.35072 0.35202 0.35260 0.35266 0.35273 0.35274 0.35281 0.35374 0.35454 0.35500 0.35918 0.37303 0.37627 0.40754 0.42416 0.42482 0.42591 0.43666 0.45249 0.45521 0.46409 0.46469 0.46575 0.47651 0.49313 0.49576 0.50002 0.52703 0.53975 0.75477 0.86197 RFO step: Lambda=-1.59943063D-08. 1 2 3 0.00154854 0.00000110 0.00000000 0.00000037 0.00000012 0.00000012 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 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 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 2.39622 2.81690 2.63931 1.92877 2.69685 2.72222 2.79360 2.93299 2.93586 2.94272 2.68421 2.67419 2.08828 2.07891 2.08475 2.08931 2.09208 2.08267 2.66747 2.07235 2.67125 2.06709 2.67211 2.07131 2.66885 2.07114 2.69130 2.69200 2.07067 2.09953 2.08357 2.08232 2.66635 2.05988 2.66650 2.06829 2.67163 2.07130 2.66869 2.07130 2.06978 2.18152 2.01454 2.07477 2.13635 2.09116 2.05466 1.96224 1.91586 1.83641 1.94110 1.89627 1.90845 2.08694 2.13355 2.06196 1.91592 1.92815 1.92570 1.90322 1.88820 1.90201 1.92725 1.93931 1.92530 1.90604 1.89153 1.87298 2.11370 2.09681 2.07266 2.11123 2.08855 2.08320 2.13963 2.15723 1.98632 2.09775 2.08956 2.09587 2.10153 2.08665 2.09496 2.14122 2.07121 2.07065 2.08019 2.10108 2.10190 1.98118 1.91206 1.90520 1.90158 1.88212 1.87886 2.09288 2.08035 2.10987 2.10741 2.10274 2.07267 2.11783 2.07222 2.09308 2.10363 2.08132 2.09817 2.07389 2.10532 2.10397 1.29219 -0.87831 -2.93003 -1.67851 2.43418 0.38246 -0.13585 3.00455 2.82943 -0.31336 -0.35411 2.78869 2.83718 -0.30320 0.49974 -2.65773 -2.69057 0.43515 1.54687 -0.58299 -2.63634 -1.54732 2.60600 0.55266 -3.10608 0.07763 -0.94959 2.23412 1.15182 -1.94766 -0.95793 1.14157 -3.03730 -3.14065 -1.04115 1.06317 1.04834 -3.13535 -1.03103 1.06929 -1.04850 -3.12349 -3.10896 1.05644 -1.01855 -0.98745 -3.10524 1.10295 -3.10245 0.04396 -0.00124 -3.13803 3.10127 -0.06243 0.00121 3.12070 0.00188 -3.13807 3.13873 -0.00122 -0.00182 3.13026 -3.12137 0.01070 -0.00242 -3.13843 3.13752 0.00151 0.00239 3.13840 -3.12964 0.00637 3.12572 -0.02983 -0.00001 3.12763 -3.11659 0.05411 0.00978 -3.10271 -0.01018 -3.14089 -3.13758 0.01489 -0.00959 -3.13905 3.10339 -0.02607 0.01044 -3.13343 3.14103 -0.00285 -0.00053 -3.13985 3.12881 -0.01051 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00006 -0.00006 0.00001 0.00004 -0.00005 0.00002 0.00006 -0.00005 -0.00013 0.00010 0.00001 -0.00008 0.00011 -0.00001 0.00003 -0.00003 -0.00009 0.00001 0.00008 0.00000 -0.00003 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0.00005 0.00000 -0.00004 -0.00001 0.00002 0.00005 0.00004 0.00002 -0.00002 -0.00004 -0.00001 -0.00002 -0.00004 -0.00005 0.00001 0.00000 0.00003 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00002 -0.00005 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00008 -0.00004 0.00003 0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00005 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00010 -0.00004 0.00005 0.00006 0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00004 0.00001 -0.00007 0.00006 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00007 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00062 0.00064 0.00060 0.00004 0.00006 0.00002 -0.00034 -0.00031 0.00025 0.00028 0.00040 0.00037 0.00013 0.00010 -0.00006 -0.00012 0.00022 0.00015 -0.00003 -0.00008 -0.00005 -0.00029 -0.00034 -0.00031 0.00007 0.00006 0.00004 0.00002 0.00011 0.00009 0.00020 0.00016 0.00018 0.00023 0.00019 0.00021 0.00019 0.00015 0.00016 0.00010 0.00012 0.00015 0.00007 0.00009 0.00012 0.00012 0.00013 0.00016 -0.00003 0.00001 -0.00002 0.00002 0.00009 0.00012 0.00008 0.00010 -0.00003 -0.00006 -0.00007 -0.00010 -0.00010 -0.00006 -0.00012 -0.00008 0.00002 0.00002 0.00005 0.00005 0.00005 0.00004 0.00001 0.00000 -0.00005 0.00002 0.00001 0.00008 0.00005 0.00001 0.00000 -0.00005 0.00000 -0.00003 -0.00008 -0.00011 0.00000 -0.00001 0.00005 0.00004 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00004 0.00003 -0.00005 0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00003 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00007 0.00002 -0.00003 0.00007 -0.00002 0.00000 0.00003 -0.00008 -0.00012 0.00010 0.00007 -0.00008 0.00012 -0.00002 0.00006 -0.00004 -0.00019 -0.00003 0.00013 0.00007 -0.00002 -0.00003 0.00010 -0.00001 0.00000 -0.00005 0.00002 -0.00009 0.00007 0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00005 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00006 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00006 -0.00002 -0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00006 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00114 0.00127 0.00122 0.00068 0.00081 0.00075 -0.00043 -0.00041 0.00004 0.00006 0.00073 0.00072 0.00034 0.00032 -0.00004 -0.00016 0.00035 0.00023 0.00007 0.00001 0.00003 -0.00031 -0.00037 -0.00035 -0.00133 -0.00180 -0.00138 -0.00185 -0.00131 -0.00178 -0.00019 -0.00021 -0.00028 -0.00013 -0.00015 -0.00022 -0.00023 -0.00025 -0.00031 -0.00012 -0.00007 -0.00005 -0.00010 -0.00005 -0.00004 -0.00015 -0.00010 -0.00008 -0.00034 -0.00023 0.00012 0.00022 0.00039 0.00042 -0.00007 -0.00004 -0.00006 -0.00009 -0.00017 -0.00019 -0.00003 0.00000 -0.00006 -0.00003 -0.00004 0.00001 -0.00001 0.00004 0.00009 0.00003 0.00006 0.00000 -0.00010 0.00002 0.00002 0.00014 0.00009 0.00003 -0.00002 -0.00009 -0.00001 -0.00004 -0.00013 -0.00016 0.00002 0.00000 0.00008 0.00006 0.00000 0.00000 0.00003 0.00003 -0.00001 0.00000 0.00001 0.00002 2.39626 2.81693 2.63926 1.92877 2.69685 2.72224 2.79359 2.93300 2.93583 2.94275 2.68424 2.67418 2.08827 2.07892 2.08475 2.08931 2.09208 2.08268 2.66744 2.07235 2.67126 2.06708 2.67212 2.07131 2.66884 2.07114 2.69131 2.69201 2.07067 2.09954 2.08359 2.08231 2.66633 2.05988 2.66649 2.06830 2.67163 2.07130 2.66869 2.07130 2.06978 2.18165 2.01447 2.07479 2.13632 2.09123 2.05463 1.96224 1.91589 1.83633 1.94098 1.89637 1.90851 2.08686 2.13367 2.06193 1.91598 1.92811 1.92551 1.90320 1.88833 1.90208 1.92723 1.93928 1.92541 1.90602 1.89153 1.87293 2.11373 2.09672 2.07273 2.11124 2.08855 2.08319 2.13963 2.15717 1.98638 2.09774 2.08956 2.09589 2.10153 2.08664 2.09498 2.14119 2.07128 2.07061 2.08020 2.10107 2.10190 1.98118 1.91205 1.90519 1.90164 1.88211 1.87885 2.09291 2.08031 2.10989 2.10743 2.10269 2.07271 2.11782 2.07223 2.09308 2.10362 2.08133 2.09817 2.07389 2.10532 2.10397 1.29333 -0.87704 -2.92881 -1.67783 2.43498 0.38321 -0.13628 3.00413 2.82947 -0.31330 -0.35338 2.78941 2.83752 -0.30288 0.49969 -2.65789 -2.69022 0.43538 1.54694 -0.58299 -2.63631 -1.54763 2.60563 0.55231 -3.10741 0.07582 -0.95097 2.23227 1.15051 -1.94944 -0.95812 1.14136 -3.03757 -3.14078 -1.04130 1.06295 1.04811 -3.13559 -1.03134 1.06917 -1.04857 -3.12355 -3.10906 1.05639 -1.01859 -0.98760 -3.10533 1.10287 -3.10278 0.04372 -0.00113 -3.13781 3.10166 -0.06201 0.00114 3.12066 0.00182 -3.13816 3.13856 -0.00141 -0.00185 3.13026 -3.12143 0.01067 -0.00247 -3.13842 3.13750 0.00155 0.00248 3.13843 -3.12958 0.00637 3.12562 -0.02981 0.00001 3.12777 -3.11650 0.05413 0.00976 -3.10280 -0.01019 -3.14093 -3.13771 0.01473 -0.00957 -3.13905 3.10347 -0.02601 0.01044 -3.13343 3.14106 -0.00282 -0.00054 -3.13985 3.12882 -0.01049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.004582 0.001549 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.916675e-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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 10 4 10 27 10 13 15 5 6 7 8 9 21 22 23 24 25 26 11 28 12 29 14 30 14 31 16 17 32 33 34 35 18 36 19 37 20 38 20 39 40 1.268 1.4906 1.3967 1.0207 1.4271 1.4405 1.4783 1.5521 1.5536 1.5572 1.4204 1.4151 1.1051 1.1001 1.1032 1.1056 1.1071 1.1021 1.4116 1.0966 1.4136 1.0939 1.414 1.0961 1.4123 1.096 1.4242 1.4245 1.0958 1.111 1.1026 1.1019 1.411 1.09 1.411 1.0945 1.4138 1.0961 1.4122 1.0961 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 10 10 10 13 2 2 2 5 5 6 4 4 8 4 4 4 21 21 22 4 4 4 24 24 25 5 5 11 5 5 12 1 1 2 8 8 14 9 9 14 3 3 16 11 11 12 3 3 3 33 33 34 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 27 27 13 15 15 5 6 7 6 7 7 8 9 9 21 22 23 22 23 23 24 25 26 25 26 26 11 28 28 12 29 29 2 3 3 14 30 30 14 31 31 16 17 17 12 32 32 33 34 35 34 35 35 18 36 36 19 37 37 20 38 38 20 39 39 19 40 40 124.9921 115.4246 118.8756 122.4036 119.8148 117.7231 112.4281 109.7707 105.2185 111.2169 108.6481 109.3459 119.5729 122.2433 118.1413 109.7744 110.475 110.3345 109.0468 108.1857 108.9771 110.4233 111.1145 110.3117 109.2078 108.3766 107.3136 121.1063 120.1386 118.7545 120.9646 119.6651 119.3584 122.592 123.6002 113.8078 120.1924 119.7229 120.0847 120.4088 119.5565 120.0324 122.6829 118.6718 118.6392 119.1864 120.3829 120.43 113.5135 109.5529 109.1601 108.9525 107.8377 107.6505 119.9132 119.1951 120.8869 120.7458 120.4784 118.7553 121.3428 118.7295 119.9247 120.5291 119.251 120.2162 118.825 120.6262 120.5487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 27 27 27 4 4 27 27 13 13 15 15 10 10 15 15 10 10 10 13 13 13 2 2 6 6 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 4 4 9 9 4 4 8 8 5 5 28 28 5 5 29 29 8 8 30 30 9 9 31 31 3 3 17 17 3 3 16 16 13 13 36 36 13 13 37 37 16 16 38 38 17 17 39 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 4 4 4 4 4 4 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 6 7 5 6 7 1 3 1 3 1 2 1 2 16 17 16 17 33 34 35 33 34 35 8 9 8 9 8 9 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 11 28 11 28 12 29 12 29 14 30 14 30 14 31 14 31 12 32 12 32 11 32 11 32 18 36 18 36 19 37 19 37 20 38 20 38 20 39 20 39 19 40 19 40 18 40 18 74.0368 -50.3237 -167.8785 -96.1715 139.4681 21.9132 -7.7836 172.1479 162.1142 -17.9543 -20.2891 159.7801 162.5585 -17.3722 28.6327 -152.2767 -154.1584 24.9322 88.6292 -33.4031 -151.051 -88.6548 149.3129 31.665 -177.9652 4.4476 -54.4074 128.0054 65.9942 -111.5929 -54.8851 65.4074 -174.0243 -179.9458 -59.6533 60.9151 60.0654 -179.6421 -59.0738 61.2656 -60.0746 -178.963 -178.1302 60.5296 -58.3589 -56.5767 -177.9169 63.1946 -177.757 2.5184 -0.0713 -179.7958 177.6895 -3.577 0.0693 178.8028 0.1078 -179.798 179.836 -0.0697 -0.1042 179.3506 -178.8416 0.6132 -0.1388 -179.8188 179.7666 0.0866 0.1372 179.8171 -179.315 0.3648 179.0904 -1.7089 -0.0005 179.2002 -178.5675 3.1002 0.5603 -177.7719 -0.5831 -179.9599 -179.77 0.8532 -0.5494 -179.8542 177.8112 -1.4936 0.5981 -179.5325 179.9676 -0.163 -0.0305 -179.9 179.2675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 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 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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 1.13244 0.85922 0.96811 0.85310 1.29643 1.07090 1.04500 0.40251 0.32543 0.27314 1.15911 0.83112 0.81649 0.73471 0.95572 1.15909 1.01794 0.12735 0.42542 0.24261 1.15911 0.83112 0.80514 0.75198 0.96215 0.97613 1.15881 0.14725 0.14789 0.36495 1.17435 0.81388 0.73448 0.49714 0.77558 0.90038 0.89486 0.00431 0.00333 0.00515 1.17434 0.81382 0.76036 0.34401 0.85994 0.89487 0.86534 -0.02623 -0.15865 -0.06404 1.17421 0.81422 0.72488 0.71093 0.92442 0.92593 0.87573 0.20470 0.26930 0.15672 1.17422 0.81418 0.72579 0.70845 0.91991 0.90370 0.90034 0.24278 0.19171 0.19903 1.17429 0.81399 0.75101 0.53310 0.86367 0.92660 0.86800 0.17143 0.08976 0.19735 1.17430 0.81397 0.75000 0.52258 0.86398 0.92094 0.87085 0.21658 0.07028 0.21181 1.17441 0.81426 0.78901 0.15291 0.85809 0.81926 0.84218 0.11264 0.09924 0.10547 1.17438 0.81407 0.75457 0.52310 0.85297 0.91792 0.85433 0.19605 0.02406 0.15409 1.17438 0.81408 0.75511 0.51448 0.84381 0.92247 0.85891 0.12911 0.07546 0.16665 1.17436 0.81398 0.77094 0.24403 0.88863 0.89363 0.82203 -0.17225 -0.16438 0.18822 1.17437 0.81413 0.75473 0.51858 0.84708 0.93014 0.85145 0.11965 0.15146 0.08907 1.17421 0.81437 0.73388 0.70813 0.96190 0.82452 0.92155 0.20710 0.12442 0.19723 1.17428 0.81400 0.75389 0.50812 0.96077 0.91985 0.78175 0.16911 0.04661 0.22372 1.17425 0.81407 0.74882 0.51035 0.92770 0.94751 0.79759 0.04903 0.17898 0.24697 1.17438 0.81408 0.75609 0.52017 0.92263 0.94644 0.75452 -0.03402 0.15086 0.24250 1.17438 0.81410 0.75518 0.51645 0.94155 0.92449 0.75790 0.14735 -0.02456 0.24183 1.17436 0.81415 0.75382 0.51106 0.92975 0.92845 0.77474 0.06648 0.05639 0.24774 0.51367 0.26016 0.50884 0.20167 0.51733 0.27975 0.51387 0.26051 0.51462 0.26157 0.51276 0.24401 0.50278 0.19176 0.52221 0.23649 0.52107 0.23341 0.52180 0.25092 0.52203 0.24922 0.52098 0.24900 0.51577 0.24545 0.51623 0.25382 0.51772 0.24488 0.51622 0.21088 0.52103 0.24109 0.52074 0.24702 0.52133 0.24986 0.52056 0.24850 0.2066 2.6480 -3.1259 4.1019 -108.8218 -103.7574 -122.0690 -1.8484 4.1903 -2.1833 2.7276 7.7920 -10.5196 -1.8484 4.1903 -2.1833 -43.1850 -29.5279 -4.2673 -10.6961 -2.0828 31.7221 12.9657 0.0030 -9.1460 1.6748 -5786.3545 -1886.2425 -550.5955 -39.2742 62.3601 -63.9999 6.7174 0.5242 4.7979 -1223.6009 -1174.3187 -426.4820 -33.0387 -12.3482 -20.1846 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:6,7,15,14,20,11,12,18,19,8,9,16,17,5,13,10,4,2,3,1/E:(1,2)(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:40O1NNCC3CCC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s5;s5;s1s2s3;s8;s9;s3;s11s12;s3;s13;s13;s16;s17;s18s19;s6;s6;s6;s7;s7;s7;s2;s8;s9;s11;s12;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338045 0.000000 2.376425 2.365694 0.000000 2.942579 1.490640 3.788172 0.000000 3.316005 2.529091 4.573985 1.552071 0.000000 2.998832 2.490452 4.312714 1.553591 2.562783 0.000000 4.410132 2.421902 4.716103 1.557221 2.525768 2.538001 0.000000 4.454279 3.845729 5.948510 2.569553 1.420423 3.076873 3.128609 0.000000 3.316685 2.883189 4.390077 2.599055 1.415121 3.727960 3.574539 2.432337 0.000000 1.268023 1.396662 1.427114 2.561344 3.283355 3.040824 3.771042 4.606776 3.296950 0.000000 5.345561 4.994540 6.925583 3.878714 2.466131 4.420605 4.411465 1.411563 2.817388 5.620436 0.000000 4.440160 4.296011 5.641066 3.898188 2.461530 4.897232 4.738867 2.812641 1.413562 4.606081 2.437566 0.000000 2.932502 3.696228 1.440534 5.046598 5.608487 5.468412 6.098769 6.965020 5.180887 2.512991 7.792779 6.246199 0.000000 5.347428 5.183377 6.802698 4.407679 2.856516 5.187155 5.088228 2.449394 2.452291 5.628004 1.414019 1.412297 7.487729 0.000000 3.680626 2.753211 1.478310 4.197762 5.217418 4.853050 4.656700 6.580973 5.165948 2.513951 7.651395 6.472571 2.498374 7.612135 0.000000 2.827001 4.407552 2.513773 5.531308 5.931086 5.675438 6.803942 7.167397 5.498879 3.033141 7.901371 6.422996 1.424172 7.580059 3.790388 0.000000 4.311834 4.720906 2.464475 6.158114 6.695503 6.741786 7.032749 8.092074 6.126347 3.745026 8.864635 7.111781 1.424545 8.438728 2.866028 2.449974 0.000000 4.151863 5.785443 3.791317 6.911764 7.204349 7.049701 8.192059 8.413258 6.634942 4.424570 9.032986 7.401290 2.454242 8.583108 4.917087 1.410974 2.810713 0.000000 5.275695 6.031893 3.765853 7.424993 7.848823 7.931312 8.386539 9.215444 7.169548 4.942960 9.889077 8.012790 2.464881 9.354657 4.255127 2.828782 1.411049 2.432750 0.000000 5.224372 6.493123 4.296383 7.763387 8.084048 8.077447 8.911164 9.370812 7.404851 5.230476 9.976778 8.154041 2.856724 9.431167 5.121697 2.462678 2.451507 1.413765 1.412211 0.000000 3.385524 2.698891 4.236629 2.190088 3.518508 1.105069 2.772203 4.107315 4.618979 3.212120 5.482674 5.877052 5.446695 6.246784 4.548986 5.747679 6.670250 7.130205 7.889906 8.102026 0.000000 2.348529 2.791604 4.151926 2.195355 2.810576 1.100110 3.503269 3.363544 3.719601 2.829787 4.531419 4.802198 5.085491 5.148698 4.991114 5.033602 6.449942 6.347016 7.516348 7.485224 1.795795 0.000000 3.969517 3.447263 5.403156 2.195880 2.819866 1.103204 2.771813 2.792186 4.157314 4.105795 4.105066 5.134057 6.553364 5.122463 5.900400 6.707990 7.829247 8.060959 9.012766 9.127477 1.788631 1.793497 0.000000 4.708944 2.675549 4.695117 2.202022 3.497455 2.754877 1.105617 4.132629 4.517018 3.949039 5.464592 5.761811 6.127532 6.167461 4.393378 6.905378 7.018037 8.303902 8.400489 8.981782 2.528495 3.775692 3.076141 0.000000 4.846477 2.676428 4.828119 2.211927 2.783640 3.513602 1.107080 3.485315 3.476612 4.059978 4.559253 4.552450 6.179065 5.015621 4.628134 7.027510 6.941845 8.368013 8.302498 8.949728 3.783202 4.370282 3.803272 1.803719 0.000000 5.128660 3.397638 5.736100 2.197967 2.751475 2.806220 1.102103 2.811732 3.975930 4.678171 4.047729 4.929692 7.091710 4.967424 5.747261 7.694312 8.079524 9.082924 9.413895 9.874471 3.164215 3.809957 2.586719 1.790339 1.779460 0.000000 3.221132 1.020660 2.522432 2.137786 3.089940 3.325604 2.449873 4.392160 3.287612 2.090263 5.488343 4.650046 3.887873 5.601408 2.400419 4.860106 4.646971 6.181063 6.022240 6.690543 3.393545 3.774149 4.194272 2.593659 2.334572 3.530133 0.000000 4.931456 4.220954 6.426489 2.766772 2.187336 2.864387 3.044119 1.096640 3.432922 5.068783 2.164362 3.909111 7.533472 3.433925 6.959503 7.734725 8.710715 9.030414 9.879387 10.034772 3.797544 3.334567 2.218085 3.905572 3.636910 2.427615 4.781593 0.000000 2.900692 2.490419 3.526288 2.808886 2.175163 4.004870 3.822341 3.427957 1.093857 2.667730 3.911044 2.170445 4.234673 3.437312 4.322937 4.682021 5.084572 5.793722 6.131730 6.451283 4.723315 3.938852 4.668273 4.603190 3.626788 4.474521 2.773819 4.344971 0.000000 6.296802 5.970819 7.959917 4.743482 3.454030 5.093276 5.126901 2.174427 3.913432 6.624625 1.096088 3.434035 8.840563 2.180530 8.669558 8.899487 9.940229 10.023308 10.959395 11.008790 6.134879 5.229580 4.569842 6.143568 5.330479 4.563962 6.471094 2.482576 5.007087 0.000000 4.880996 4.907485 5.879970 4.771941 3.448137 5.817331 5.625522 3.908565 2.174355 5.037764 3.433855 1.095999 6.279143 2.178345 6.744437 6.434844 6.990937 7.253279 7.759304 7.889013 6.753302 5.641141 6.149324 6.611614 5.323295 5.913209 5.171074 5.005056 2.490506 4.344776 0.000000 6.297179 6.248769 7.766412 5.503374 3.952263 6.247653 6.141467 3.443971 3.446711 6.633656 2.183446 2.182396 8.355311 1.095752 8.605384 8.384383 9.254043 9.290019 10.086748 10.113523 7.318978 6.161477 6.130505 7.230520 6.015162 5.965212 6.639419 4.337782 4.342479 2.517673 2.515825 0.000000 4.287717 3.028812 2.174932 4.435875 5.283047 5.382911 4.700093 6.657929 5.069463 3.071410 7.632874 6.292730 3.052850 7.482642 1.111025 4.434476 3.091468 5.469517 4.464870 5.501216 5.199512 5.616025 6.370740 4.547674 4.407735 5.798876 2.360118 7.123491 4.177017 8.670114 6.474829 8.431478 0.000000 3.818745 2.494905 2.119456 3.746344 5.003066 4.270782 3.994184 6.269412 5.246029 2.646189 7.464213 6.626791 3.364799 7.625036 1.102577 4.492375 3.920518 5.721055 5.289695 6.068803 3.796426 4.590747 5.262236 3.532978 4.107378 5.057761 2.149871 6.486790 4.580033 8.419545 7.061327 8.670028 1.801602 0.000000 4.400173 3.801310 2.113978 5.227578 6.280563 5.727306 5.674896 7.639472 6.207140 3.372279 8.715742 7.490007 2.598210 8.657597 1.101914 3.864898 2.607065 4.787824 3.854706 4.800823 5.304812 5.796357 6.788813 5.301091 5.674450 6.757391 3.492908 7.991376 5.325728 9.733522 7.702883 9.638138 1.788470 1.779511 0.000000 2.142945 4.137571 2.746356 5.035598 5.402617 4.961838 6.421552 6.528688 5.125020 2.751798 7.277733 6.047634 2.175070 7.073015 4.144947 1.090039 3.436609 2.181306 3.918792 3.451672 5.102097 4.192255 5.938433 6.564179 6.785727 7.215518 4.792511 7.032624 4.480336 8.221239 6.190187 7.893996 4.878270 4.629593 4.386179 0.000000 4.850764 4.730249 2.690671 6.210328 6.815653 6.955810 6.863882 8.235100 6.266124 4.034913 9.039632 7.287479 2.192919 8.628096 2.537263 3.449064 1.094493 3.904560 2.162149 3.432469 6.832155 6.831528 8.030166 6.795836 6.643946 7.945307 4.421518 8.840695 5.204732 10.123639 7.175903 9.460128 2.450147 3.623873 2.231123 4.351218 0.000000 4.571540 6.481125 4.672641 7.466765 7.668082 7.448189 8.838248 8.772636 7.121837 5.092728 9.320812 7.783547 3.439892 8.874934 5.884384 2.163107 3.906752 1.096087 3.429432 2.178582 7.578714 6.625996 8.397066 8.986585 9.092453 9.659813 6.990221 9.372652 6.384820 10.256606 7.632543 9.523659 6.487282 6.610537 5.783781 2.497574 5.000605 0.000000 6.305668 6.865078 4.632367 8.294082 8.717069 8.887214 9.152121 10.102008 7.984579 5.878115 10.752187 8.788406 3.451129 10.162405 4.874560 3.924784 2.168857 3.431588 1.096085 2.180310 8.818225 8.531228 9.971767 9.140790 8.977548 10.203673 6.732217 10.787007 6.916466 11.834634 8.463781 10.864528 4.921387 5.932630 4.365374 5.014761 2.473292 4.343663 0.000000 6.227335 7.577356 5.391588 8.828301 9.092776 9.116307 9.996220 10.354116 8.360742 6.304809 10.897152 9.020270 3.951997 10.290479 6.183011 3.454361 3.445702 2.185419 2.183193 1.095280 9.151211 8.479531 10.153599 10.076403 10.025422 10.951492 7.776043 11.039298 7.419001 11.917393 8.679352 10.912262 6.529665 7.137200 5.798980 4.356830 4.335759 2.518548 2.520553 0.000000 0.6558704 0.1747861 0.1560148 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= 236 236 236 236 236 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 11352 LenP2D= 36170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.65D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 233 233 233 233 233 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -842.954005017328 -842.908396814037 0.045608203290 -843.229815725634 -0.321418911597 -843.196154655900 0.033661069734 -843.351482719533 -0.155328063633 -843.392249969525 -0.040767249992 -843.393002128395 -0.000752158870 -843.393295551443 -0.000293423048 -843.393311942636 -0.000016391193 -843.393447216383 -0.000135273746 -843.393446430270 0.000000786112 -843.393447919635 -0.000001489364 -843.393447957603 -0.000000037968 -843.393448017483 -0.000000059880 -843.393448022804 -0.000000005321 -843.393448022829 -0.000000000025 -843.393448022883 -0.000000000054 -843.393448023 17 8.403633848785e+02 -5.022423762153e+03 1.808907630365e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391090. IVT= 194790 IEndB= 194790 NGot= 4160749568 MDV= 3742357119 LenX= 3742357119 LenY= 3742299078 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. 8.12929619e-02 1.04178538e+00 -1.22981291e+00 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 8 7 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 0.002414207 -0.027720739 0.033054291 -0.020064650 0.001747196 -0.012149417 0.004938579 -0.002430016 -0.001920644 0.012460690 0.005447617 0.016700556 -0.018084859 0.048808646 0.003448284 0.006185822 0.011234076 0.012134739 0.000903918 0.001723576 -0.003687862 0.022865646 -0.016598223 0.010545452 -0.002853868 -0.021656735 -0.017895749 -0.001543935 0.023439360 -0.027396296 0.009420545 -0.005573859 0.006023974 -0.004608695 -0.008011943 -0.009294063 0.051390808 0.056106211 -0.001890993 0.004429203 -0.013677188 -0.000017506 -0.003117773 -0.007376421 0.002456638 0.003684325 -0.042102017 -0.002634718 -0.037358687 0.004459898 0.002415814 0.004093107 -0.009494747 0.000157265 -0.012199222 0.001003726 -0.000140817 -0.012973327 -0.010185612 0.002264574 -0.003413396 0.004234539 -0.002680296 -0.002957819 -0.005128793 -0.001884874 0.006319623 0.000369886 -0.000681313 -0.002184961 0.006304810 0.002574570 -0.000282099 -0.003799401 -0.006411909 0.003373372 -0.001775972 0.002041669 0.000061862 0.001215575 -0.004652152 -0.001477151 0.007047151 0.003871610 -0.005753877 0.005657933 -0.001052075 0.004785612 -0.002698348 0.004200623 -0.002588216 -0.004897600 -0.004590202 0.001911811 -0.006692949 -0.000205585 -0.005530761 0.003428824 -0.007712955 0.005810020 0.000165544 0.001579721 -0.007590689 0.005532996 0.000779586 0.006124172 0.003561007 0.001687361 0.002712255 0.007079092 -0.000261105 0.001856517 -0.006123024 0.000059353 -0.006338587 0.001877296 0.000450742 -0.004819523 -0.004501370 0.000713709 0.056106211 0.012953551 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -843.419558527152 -843.419629276316 -0.000070749164 -843.419644662068 -0.000015385752 -843.419641681356 0.000002980712 -843.419645881175 -0.000004199819 -843.419645824616 0.000000056559 -843.419645938290 -0.000000113675 -843.419645943815 -0.000000005525 -843.419645944152 -0.000000000337 -843.419645944184 -0.000000000032 -843.419645944217 -0.000000000032 -843.419645944 11 8.390256123140e+02 -4.932957762593e+03 1.764859026562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391090. IVT= 194790 IEndB= 194790 NGot= 4160749568 MDV= 3742357119 LenX= 3742357119 LenY= 3742299078 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. (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 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 -18.724462 -14.040169 -14.022460 -10.023061 -9.962665 -9.946787 -9.942704 -9.909823 -9.902145 -9.901830 -9.900992 -9.899743 -9.899425 -9.899111 -9.899041 -9.897491 -9.896339 -9.895911 -9.889765 -9.879101 -0.955388 -0.866795 -0.843624 -0.771758 -0.762500 -0.720535 -0.675915 -0.669821 -0.667409 -0.659952 -0.643130 -0.626478 -0.581753 -0.552061 -0.542339 -0.537497 -0.520778 -0.507902 -0.486224 -0.466774 -0.460480 -0.429647 -0.424469 -0.416130 -0.408449 -0.395412 -0.390376 -0.389319 -0.382679 -0.373636 -0.369198 -0.365486 -0.359795 -0.354451 -0.348092 -0.346768 -0.331296 -0.330175 -0.318532 -0.315366 -0.310559 -0.302888 -0.295636 -0.293104 -0.288762 -0.250817 -0.222044 -0.219888 -0.215968 -0.214113 -0.200650 -0.184611 -0.033196 -0.032111 -0.029287 -0.028973 0.005876 0.043591 0.068588 0.089445 0.092420 0.096309 0.099320 0.104163 0.108401 0.115991 0.120157 0.122732 0.131236 0.136925 0.139852 0.141215 0.148300 0.150497 0.152607 0.157375 0.166587 0.174212 0.181514 0.185133 0.189126 0.197317 0.201953 0.205987 0.212770 0.220974 0.225076 0.234660 0.243987 0.244607 0.257370 0.264577 0.266764 0.272595 0.276594 0.286041 0.290131 0.293162 0.298275 0.300733 0.306664 0.315030 0.319930 0.328708 0.340643 0.345567 0.352160 0.354990 0.359458 0.361341 0.367710 0.373136 0.374485 0.384391 0.391082 0.394557 0.396961 0.397655 0.402553 0.413066 0.417733 0.422284 0.425310 0.425902 0.430931 0.440240 0.447774 0.458104 0.463972 0.472834 0.479288 0.490985 0.494697 0.503963 0.504884 0.510059 0.525183 0.545915 0.570451 0.595285 0.603855 0.617613 0.619580 0.627476 0.637118 0.639752 0.647974 0.665056 0.671307 0.673959 0.682347 0.718563 0.727606 0.740656 0.790343 0.803064 0.816095 0.830110 0.857909 0.869492 0.886901 0.906730 0.914675 0.918948 0.935388 0.945680 0.959832 0.971515 0.979762 0.984793 0.990764 1.019093 1.035407 1.044273 1.051385 1.061848 1.074969 1.090349 1.105205 1.112652 1.130510 1.140140 1.147507 1.158298 1.190324 1.204372 1.227657 1.245347 1.251250 1.272518 1.302657 1.315365 1.320494 1.366434 1.392832 1.490912 1.505326 1.510141 1.581041 1.771472 22.300991 22.341580 22.427576 22.531314 22.548967 22.563240 22.565511 22.566343 22.609896 22.632135 22.641768 22.658951 22.686470 22.694447 22.703643 22.780668 22.790921 31.513555 31.558357 41.594429 29.116928 22.046620 22.045287 15.959347 15.961137 15.957586 15.957209 15.954905 15.955320 15.955285 15.955652 15.954497 15.955814 15.956154 15.955595 15.955778 15.954453 15.956131 15.954391 15.955750 2.310420 2.145181 1.867973 1.506046 1.532836 1.540342 1.602917 1.607770 1.614122 1.599877 1.618134 1.343056 1.581309 1.517687 1.455679 1.469543 1.572990 1.466800 1.389437 1.043624 1.340862 1.335174 1.214708 1.248370 1.184828 1.169978 1.246668 1.383934 1.297843 1.292657 1.184988 1.166191 1.217492 1.406277 1.767363 1.274038 1.440497 1.193899 1.110741 1.084623 1.443227 1.183971 1.384628 1.389521 1.419205 1.422247 1.565649 1.183074 1.513229 1.380212 2.207130 1.610003 1.510007 1.456380 1.446021 1.416609 2.118168 1.234587 1.574291 1.251250 1.507511 1.362278 1.227424 1.501683 1.444806 1.272242 1.388951 1.253871 1.309917 1.141041 1.175011 1.216248 1.159915 1.247401 1.112894 1.351712 1.335160 1.461666 1.499536 1.461780 1.401898 1.470458 1.114556 1.304036 1.322812 1.255521 0.989171 1.443802 1.436923 1.239726 1.370441 1.516275 1.433390 1.645350 1.334264 1.697782 1.478763 1.687331 1.457515 1.550740 1.475103 1.588454 1.798887 1.403278 1.769837 1.590331 1.827096 1.531207 1.522213 1.626577 1.844462 1.792293 1.888994 1.720241 1.892186 1.970854 1.989593 1.771986 1.773548 1.879004 1.647163 1.729241 1.963399 2.087617 1.836814 2.030072 2.103475 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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 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 N 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 1.13249 0.85920 0.96808 0.87040 1.29902 1.04630 1.04516 0.42908 0.32201 0.31221 1.15915 0.83111 0.81402 0.75911 0.94918 1.13586 1.02598 0.14028 0.39977 0.26543 1.15914 0.83112 0.81034 0.73833 0.95689 0.99046 1.13961 0.12758 0.15268 0.35258 1.17445 0.81389 0.73240 0.53843 0.75203 0.88510 0.89106 0.02088 -0.00549 0.02004 1.17443 0.81389 0.75657 0.40323 0.89640 0.87163 0.80423 -0.17349 -0.13567 0.08535 1.17424 0.81427 0.72470 0.70978 0.92842 0.93779 0.84710 0.19991 0.24884 0.13150 1.17426 0.81421 0.72511 0.71768 0.92000 0.88086 0.90413 0.23709 0.17276 0.20700 1.17437 0.81404 0.75033 0.54415 0.90255 0.89819 0.81828 0.09747 0.16160 0.23268 1.17438 0.81400 0.75183 0.56040 0.92864 0.88212 0.80378 0.19566 0.06944 0.20444 1.17447 0.81432 0.78884 0.16571 0.84309 0.82140 0.82865 0.10214 0.09716 0.10509 1.17441 0.81412 0.75380 0.53341 0.91923 0.88268 0.80341 0.16206 0.03382 0.17818 1.17442 0.81412 0.75492 0.52803 0.90310 0.89388 0.80696 0.01775 0.13192 0.21651 1.17442 0.81410 0.76378 0.33137 0.82077 0.83616 0.90272 -0.03642 0.06132 -0.07524 1.17442 0.81417 0.75473 0.53458 0.90167 0.89848 0.80393 0.03980 0.14618 0.17687 1.17424 0.81436 0.73109 0.73028 0.97173 0.81249 0.90712 0.26506 0.12748 0.17499 1.17437 0.81406 0.75410 0.54812 0.91825 0.82910 0.87244 0.10975 0.13228 0.17258 1.17434 0.81410 0.74823 0.53959 0.89131 0.86099 0.87553 0.06888 0.21458 0.19254 1.17442 0.81412 0.75531 0.53398 0.88334 0.83913 0.88002 0.00931 0.19245 0.14412 1.17441 0.81413 0.75418 0.52941 0.89344 0.83098 0.88041 0.12588 0.10756 0.12071 1.17440 0.81419 0.75348 0.52805 0.90118 0.84128 0.86679 0.14365 0.17448 0.05680 0.51025 0.28058 0.50501 0.20630 0.51316 0.27950 0.51000 0.26570 0.51009 0.27221 0.51123 0.25234 0.49904 0.18079 0.51805 0.26127 0.51658 0.24055 0.51667 0.26157 0.51638 0.25925 0.51615 0.25691 0.51134 0.26785 0.51105 0.23552 0.51007 0.22849 0.50591 0.19003 0.51901 0.24274 0.51611 0.25976 0.51668 0.26164 0.51606 0.25728 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 O N 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 -0.283956 -0.479883 -0.258728 0.177205 0.503422 -0.716553 -0.753100 -0.393662 -0.384704 0.259134 -0.255115 -0.241591 0.407022 -0.244817 -0.708844 -0.325057 -0.380075 -0.226208 -0.231109 -0.254296 0.209177 0.288692 0.207346 0.224303 0.217705 0.236428 0.320171 0.220675 0.242869 0.221756 0.224371 0.226947 0.220818 0.253429 0.261447 0.304055 0.238252 0.224134 0.221673 0.226666 0.00000 1.88863146e-01 1.33059556e+00 -1.08729697e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4800 3.3820 -2.7636 4.3939 -109.2911 -109.2499 -118.8113 1.0944 5.6218 -2.4211 3.1597 3.2008 -6.3606 1.0944 5.6218 -2.4211 5.5726 -12.8273 9.7819 2.1034 -27.7864 4.3754 -18.2267 -4.8898 -7.2399 24.2853 -6934.9445 -1621.8857 -743.8747 86.5589 313.8916 -48.4336 -21.3107 136.8462 -61.2236 -1405.3004 -1371.0744 -379.7350 -44.2302 -10.4761 15.9073 0 -843.4196459 4.158E-9 9.286E-6 2.3491723,2.3797498,-4.7289221,0.8136226,4.1797042,-1.8000458 C01 [X(C17H20N2O1)] 0.1888631 1.3305956 -1.087297 @ 0.000001215 -0.000013895 0.000018974 -0.000015285 -0.000029703 0.000000991 0.000008444 0.000009022 -0.000004383 0.000019577 0.000006718 0.000034812 -0.000018448 0.000010266 -0.000012822 -0.000004803 0.000002676 0.000003221 -0.000000563 0.000005176 0.000007878 0.000016127 -0.000017999 -0.000009113 0.000009848 -0.000011111 0.000006940 0.000014181 0.000029842 -0.000022360 -0.000005312 -0.000003142 0.000004036 -0.000001254 -0.000004314 -0.000001678 0.000011113 0.000015387 -0.000010477 -0.000000756 0.000006372 -0.000005553 -0.000003627 0.000001918 0.000007187 -0.000014505 -0.000020124 -0.000005102 -0.000022630 -0.000010328 0.000002199 0.000006514 0.000004864 0.000000266 0.000002565 0.000003406 -0.000002344 -0.000000166 0.000009691 -0.000005973 -0.000003668 -0.000010079 0.000001087 -0.000010428 -0.000007890 -0.000001081 0.000003515 -0.000010002 -0.000009938 0.000000585 0.000002869 0.000002868 0.000003159 -0.000000903 0.000003228 0.000005749 -0.000000733 -0.000000112 0.000000003 0.000006439 0.000006046 -0.000008999 0.000000301 0.000006647 -0.000001917 0.000003661 -0.000005977 0.000000750 -0.000000801 -0.000002316 -0.000003106 0.000001489 -0.000002675 -0.000002227 -0.000003124 -0.000002178 -0.000002905 0.000001039 -0.000005203 0.000007600 0.000001796 0.000010903 0.000004960 -0.000001495 -0.000000411 0.000002806 0.000008945 0.000002362 0.000005396 0.000009221 0.000002310 -0.000000850 -0.000002605 -0.000005482 -0.000000328 0.000005148 -0.000003102 -0.000002329 0.000002003 -0.000003675 248.19469999999984 AuxInfo=1/0/N:6,7,15,14,20,11,12,18,19,8,9,16,17,5,13,10,4,2,3,1/E:(1,2)(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:40O1NNCC3CCC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s5;s5;s1s2s3;s8;s9;s3;s11s12;s3;s13;s13;s16;s17;s18s19;s6;s6;s6;s7;s7;s7;s2;s8;s9;s11;s12;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000092326 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.19469999999984 0 1 AuxInfo=1/0/N:6,7,15,14,20,11,12,18,19,8,9,16,17,5,13,10,4,2,3,1/E:(1,2)(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:40O1NNCC3CCC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s5;s5;s1s2s3;s8;s9;s3;s11s12;s3;s13;s13;s16;s17;s18s19;s6;s6;s6;s7;s7;s7;s2;s8;s9;s11;s12;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10486.inp" -scrdir="/scratch/" chk=000092326-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 000092326 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 16 14 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 15.9949146 14.0030740 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000137 0.000035 0.105870 0.027362 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.766658e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1485.6534852747 240 560 240 72 72 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 40 40 40 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 0 248.19469999999984 AuxInfo=1/0/N:6,7,15,14,20,11,12,18,19,8,9,16,17,5,13,10,4,2,3,1/E:(1,2)(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:40O1NNCC3CCC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s5;s5;s1s2s3;s8;s9;s3;s11s12;s3;s13;s13;s16;s17;s18s19;s6;s6;s6;s7;s7;s7;s2;s8;s9;s11;s12;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338045 0.000000 2.376426 2.365694 0.000000 2.942579 1.490639 3.788172 0.000000 3.316005 2.529091 4.573984 1.552071 0.000000 2.998832 2.490452 4.312714 1.553591 2.562783 0.000000 4.410133 2.421901 4.716103 1.557221 2.525767 2.538002 0.000000 4.454279 3.845728 5.948509 2.569552 1.420423 3.076873 3.128608 0.000000 3.316685 2.883189 4.390077 2.599055 1.415121 3.727960 3.574538 2.432337 0.000000 1.268024 1.396662 1.427114 2.561343 3.283355 3.040824 3.771042 4.606775 3.296949 0.000000 5.345561 4.994539 6.925583 3.878714 2.466131 4.420606 4.411465 1.411563 2.817388 5.620436 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7.931312 8.386540 9.215444 7.169548 4.942960 9.889078 8.012790 2.464882 9.354657 4.255128 2.828782 1.411049 2.432750 0.000000 5.224372 6.493123 4.296383 7.763386 8.084047 8.077447 8.911163 9.370812 7.404850 5.230476 9.976778 8.154040 2.856724 9.431166 5.121697 2.462677 2.451506 1.413765 1.412211 0.000000 3.385523 2.698890 4.236628 2.190087 3.518507 1.105068 2.772203 4.107314 4.618979 3.212120 5.482674 5.877051 5.446694 6.246783 4.548985 5.747679 6.670249 7.130204 7.889906 8.102026 0.000000 2.348528 2.791603 4.151925 2.195354 2.810576 1.100110 3.503269 3.363544 3.719601 2.829786 4.531420 4.802198 5.085490 5.148698 4.991114 5.033602 6.449941 6.347015 7.516348 7.485223 1.795794 0.000000 3.969517 3.447263 5.403156 2.195879 2.819866 1.103204 2.771813 2.792186 4.157314 4.105795 4.105067 5.134057 6.553364 5.122463 5.900399 6.707990 7.829246 8.060958 9.012766 9.127476 1.788631 1.793497 0.000000 4.708944 2.675548 4.695117 2.202022 3.497454 2.754877 1.105617 4.132628 4.517018 3.949038 5.464592 5.761810 6.127531 6.167460 4.393378 6.905378 7.018037 8.303901 8.400489 8.981782 2.528495 3.775692 3.076140 0.000000 4.846477 2.676427 4.828119 2.211927 2.783640 3.513602 1.107080 3.485315 3.476612 4.059978 4.559252 4.552449 6.179064 5.015621 4.628134 7.027510 6.941845 8.368012 8.302498 8.949727 3.783202 4.370281 3.803272 1.803719 0.000000 5.128660 3.397638 5.736099 2.197967 2.751475 2.806220 1.102103 2.811731 3.975930 4.678170 4.047728 4.929692 7.091710 4.967423 5.747262 7.694312 8.079524 9.082923 9.413895 9.874471 3.164215 3.809957 2.586719 1.790339 1.779460 0.000000 3.221133 1.020660 2.522432 2.137786 3.089939 3.325604 2.449873 4.392159 3.287611 2.090263 5.488342 4.650045 3.887872 5.601408 2.400420 4.860106 4.646972 6.181063 6.022241 6.690543 3.393545 3.774148 4.194271 2.593659 2.334571 3.530133 0.000000 4.931456 4.220953 6.426488 2.766772 2.187336 2.864388 3.044118 1.096640 3.432922 5.068783 2.164362 3.909111 7.533472 3.433924 6.959503 7.734726 8.710715 9.030414 9.879388 10.034771 3.797544 3.334567 2.218086 3.905571 3.636910 2.427615 4.781593 0.000000 2.900692 2.490419 3.526287 2.808886 2.175163 4.004870 3.822341 3.427957 1.093857 2.667729 3.911044 2.170444 4.234672 3.437312 4.322937 4.682021 5.084572 5.793722 6.131730 6.451282 4.723314 3.938851 4.668274 4.603190 3.626787 4.474521 2.773819 4.344971 0.000000 6.296802 5.970819 7.959917 4.743482 3.454031 5.093277 5.126901 2.174428 3.913433 6.624625 1.096088 3.434035 8.840563 2.180531 8.669558 8.899487 9.940229 10.023308 10.959396 11.008790 6.134879 5.229581 4.569843 6.143568 5.330480 4.563962 6.471095 2.482576 5.007088 0.000000 4.880996 4.907485 5.879970 4.771941 3.448137 5.817331 5.625522 3.908566 2.174355 5.037763 3.433855 1.095999 6.279143 2.178345 6.744438 6.434844 6.990937 7.253278 7.759304 7.889012 6.753301 5.641141 6.149324 6.611613 5.323294 5.913209 5.171074 5.005056 2.490506 4.344777 0.000000 6.297179 6.248769 7.766412 5.503374 3.952263 6.247653 6.141467 3.443971 3.446712 6.633655 2.183446 2.182397 8.355310 1.095752 8.605384 8.384384 9.254043 9.290019 10.086748 10.113523 7.318978 6.161477 6.130505 7.230520 6.015161 5.965211 6.639419 4.337781 4.342480 2.517672 2.515826 0.000000 4.287717 3.028812 2.174931 4.435875 5.283047 5.382911 4.700093 6.657929 5.069463 3.071410 7.632874 6.292730 3.052849 7.482642 1.111025 4.434476 3.091469 5.469516 4.464870 5.501215 5.199512 5.616025 6.370740 4.547675 4.407735 5.798876 2.360118 7.123491 4.177017 8.670114 6.474829 8.431478 0.000000 3.818746 2.494905 2.119456 3.746344 5.003066 4.270781 3.994184 6.269411 5.246029 2.646190 7.464213 6.626791 3.364799 7.625036 1.102578 4.492376 3.920519 5.721055 5.289696 6.068803 3.796426 4.590746 5.262235 3.532978 4.107377 5.057761 2.149872 6.486790 4.580033 8.419545 7.061327 8.670028 1.801603 0.000000 4.400174 3.801310 2.113978 5.227578 6.280563 5.727305 5.674896 7.639472 6.207139 3.372279 8.715742 7.490006 2.598210 8.657597 1.101914 3.864898 2.607066 4.787824 3.854707 4.800823 5.304812 5.796356 6.788812 5.301091 5.674450 6.757391 3.492908 7.991376 5.325728 9.733522 7.702883 9.638138 1.788470 1.779511 0.000000 2.142944 4.137570 2.746356 5.035597 5.402617 4.961838 6.421551 6.528687 5.125019 2.751797 7.277733 6.047633 2.175070 7.073014 4.144947 1.090040 3.436608 2.181306 3.918792 3.451671 5.102096 4.192254 5.938432 6.564178 6.785726 7.215517 4.792511 7.032623 4.480335 8.221239 6.190186 7.893996 4.878269 4.629592 4.386179 0.000000 4.850765 4.730250 2.690671 6.210328 6.815652 6.955809 6.863882 8.235100 6.266123 4.034913 9.039632 7.287478 2.192919 8.628095 2.537263 3.449064 1.094494 3.904560 2.162149 3.432469 6.832155 6.831528 8.030166 6.795835 6.643945 7.945307 4.421518 8.840695 5.204732 10.123639 7.175903 9.460128 2.450147 3.623874 2.231123 4.351218 0.000000 4.571539 6.481125 4.672642 7.466765 7.668082 7.448188 8.838248 8.772635 7.121837 5.092728 9.320811 7.783547 3.439893 8.874933 5.884384 2.163107 3.906752 1.096088 3.429433 2.178583 7.578714 6.625996 8.397066 8.986585 9.092452 9.659813 6.990221 9.372652 6.384820 10.256606 7.632542 9.523659 6.487282 6.610538 5.783782 2.497574 5.000606 0.000000 6.305668 6.865077 4.632367 8.294081 8.717068 8.887214 9.152121 10.102007 7.984578 5.878115 10.752186 8.788405 3.451129 10.162404 4.874559 3.924784 2.168856 3.431588 1.096085 2.180311 8.818224 8.531227 9.971766 9.140789 8.977547 10.203673 6.732216 10.787007 6.916466 11.834634 8.463780 10.864528 4.921386 5.932630 4.365373 5.014761 2.473291 4.343664 0.000000 6.227335 7.577356 5.391589 8.828300 9.092775 9.116306 9.996220 10.354115 8.360742 6.304809 10.897152 9.020269 3.951998 10.290478 6.183011 3.454361 3.445701 2.185419 2.183192 1.095280 9.151210 8.479530 10.153599 10.076403 10.025421 10.951492 7.776043 11.039298 7.419000 11.917393 8.679351 10.912261 6.529664 7.137200 5.798980 4.356830 4.335759 2.518548 2.520553 0.000000 C17H20N2O 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 0 248.19469999999984 AuxInfo=1/0/N:6,7,15,14,20,11,12,18,19,8,9,16,17,5,13,10,4,2,3,1/E:(1,2)(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:40O1NNCC3CCC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s5;s5;s1s2s3;s8;s9;s3;s11s12;s3;s13;s13;s16;s17;s18s19;s6;s6;s6;s7;s7;s7;s2;s8;s9;s11;s12;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6558704 0.1747861 0.1560148 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= 12880 NPrTT= 65460 LenC2= 11352 LenP2D= 36170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.65D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 233 233 233 233 233 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -843.002302921623 -842.900566491589 0.101736430034 -843.255426316539 -0.354859824949 -843.225403568252 0.030022748287 -843.357930427573 -0.132526859321 -843.418509697267 -0.060579269695 -843.419416516599 -0.000906819332 -843.419657873466 -0.000241356867 -843.419691872623 -0.000033999156 -843.419637470207 0.000054402415 -843.419636753747 0.000000716460 -843.419638300401 -0.000001546653 -843.419638534219 -0.000000233819 -843.419638642868 -0.000000108649 -843.419638645638 -0.000000002770 -843.419638645906 -0.000000000268 -843.419638645951 -0.000000000045 -843.419638645966 -0.000000000015 -843.419638646 18 8.390256492496e+02 -4.932957922352e+03 1.764859149181e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391490. IVT= 195190 IEndB= 195190 NGot= 4160749568 MDV= 3742356719 LenX= 3742356719 LenY= 3742298678 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 4160748924 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425208107. 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 4.15D+02 7.96D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 8.15D+01 1.64D+00. 120 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 3.39D-01 8.07D-02. 120 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 8.05D-05 6.35D-04. 69 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 2.06D-08 1.51D-05. 5 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 2.97D-12 1.09D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 9.92D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 557 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.330 16.523 185.299 -18.733 6.513 151.478 421.517 39.109 340.390 -58.889 26.667 299.570 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2526.700S 2017-06-20T03:30:55.000+02:00 -18.72447 -14.04017 -14.02245 -10.02306 -9.96266 -9.94679 -9.94270 -9.90981 -9.90215 -9.90183 -9.90099 -9.89973 -9.89942 -9.89911 -9.89904 -9.89749 -9.89633 -9.89592 -9.88977 -9.87911 -0.95539 -0.86679 -0.84362 -0.77176 -0.76250 -0.72053 -0.67592 -0.66982 -0.66740 -0.65995 -0.64313 -0.62648 -0.58175 -0.55206 -0.54234 -0.53749 -0.52078 -0.50790 -0.48622 -0.46678 -0.46048 -0.42965 -0.42447 -0.41613 -0.40845 -0.39541 -0.39037 -0.38932 -0.38268 -0.37364 -0.36919 -0.36549 -0.35980 -0.35445 -0.34809 -0.34677 -0.33130 -0.33018 -0.31854 -0.31536 -0.31056 -0.30289 -0.29564 -0.29310 -0.28876 -0.25082 -0.22204 -0.21988 -0.21597 -0.21411 -0.20065 -0.18461 -0.03319 -0.03211 -0.02929 -0.02897 0.00588 0.04360 0.06859 0.08945 0.09242 0.09631 0.09932 0.10417 0.10840 0.11599 0.12016 0.12273 0.13124 0.13693 0.13985 0.14122 0.14830 0.15050 0.15261 0.15738 0.16659 0.17421 0.18152 0.18513 0.18912 0.19732 0.20196 0.20599 0.21276 0.22098 0.22509 0.23466 0.24399 0.24459 0.25737 0.26459 0.26677 0.27260 0.27661 0.28604 0.29010 0.29317 0.29827 0.30073 0.30668 0.31503 0.31994 0.32870 0.34067 0.34556 0.35216 0.35499 0.35946 0.36134 0.36771 0.37314 0.37449 0.38438 0.39110 0.39459 0.39699 0.39764 0.40255 0.41309 0.41774 0.42229 0.42532 0.42591 0.43094 0.44022 0.44779 0.45811 0.46397 0.47285 0.47930 0.49100 0.49472 0.50399 0.50494 0.51006 0.52521 0.54590 0.57046 0.59529 0.60386 0.61762 0.61958 0.62748 0.63712 0.63976 0.64799 0.66505 0.67130 0.67394 0.68236 0.71856 0.72761 0.74068 0.79035 0.80311 0.81609 0.83009 0.85792 0.86950 0.88690 0.90674 0.91467 0.91895 0.93539 0.94568 0.95983 0.97152 0.97975 0.98478 0.99078 1.01907 1.03542 1.04428 1.05140 1.06185 1.07498 1.09035 1.10521 1.11265 1.13052 1.14015 1.14750 1.15830 1.19033 1.20436 1.22765 1.24535 1.25125 1.27251 1.30266 1.31538 1.32051 1.36644 1.39284 1.49093 1.50533 1.51014 1.58108 1.77148 22.30099 22.34158 22.42758 22.53132 22.54897 22.56324 22.56551 22.56634 22.60990 22.63213 22.64176 22.65895 22.68647 22.69445 22.70365 22.78067 22.79093 31.51356 31.55836 41.59442 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 O N 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 -0.283959 -0.479925 -0.258813 0.177201 0.503774 -0.716602 -0.753226 -0.393829 -0.384776 0.259274 -0.255161 -0.241574 0.406984 -0.244854 -0.708785 -0.325188 -0.379895 -0.226191 -0.231139 -0.254282 0.209175 0.288703 0.207366 0.224323 0.217726 0.236450 0.320164 0.220677 0.242881 0.221774 0.224369 0.226961 0.220792 0.253406 0.261432 0.304093 0.238220 0.224118 0.221681 0.226656 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 N N C C C C C C C C C C C C C C C C C -0.283959 -0.159761 -0.258813 0.177201 0.503774 -0.011358 -0.074726 -0.173151 -0.141896 0.259274 -0.033387 -0.017206 0.406984 -0.017894 0.026846 -0.021095 -0.141675 -0.002073 -0.009458 -0.027626 0.00000 -2.20732245e-01 -1.25289576e+00 -1.17047652e+00 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