Gaussian 09 GINC-KIMIK2157 CBGUSER 000111050 EM64L-G09RevD.01 9-Aug-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 284.1821999999998 0 1 AuxInfo=1/0/N:15,16,17,21,22,14,20,7,13,8,10,12,9,18,19,11,6,5,2,3,4,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,20.1,21.1/rA:42OOO1O1NNCC3CC3CC3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s1;s6s10;s6s8;s10;s11;s11;s11;s2s3s9;s1s4s5;s12;s14;s20s21;s7;s7;s9;s13;s5;s6;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12596.inp" -scrdir="/scratch/" chk=000111050.chk nprocshared=12 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 000111050 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 16 16 16 16 14 14 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 15.9949146 15.9949146 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 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 2 2 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 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 15 16 16 16 17 17 17 20 20 21 21 22 11 19 18 42 18 19 9 19 27 12 13 28 8 9 23 24 10 13 18 25 12 14 15 16 17 20 26 21 29 30 31 32 33 34 35 36 37 38 22 39 22 40 41 1.4321 1.3665 1.3546 0.981 1.2267 1.2267 1.4413 1.3809 1.0159 1.3768 1.3691 1.0107 1.477 1.5456 1.0983 1.0978 1.4231 1.3758 1.5218 1.0967 1.3965 1.409 1.528 1.5271 1.528 1.3994 1.0811 1.3997 1.0857 1.0961 1.0966 1.0927 1.0961 1.0961 1.0949 1.0928 1.0966 1.0963 1.3978 1.0848 1.3934 1.0868 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 18 9 9 19 12 12 13 8 8 8 9 9 23 7 7 10 5 5 5 7 7 18 8 8 12 1 1 1 15 15 16 6 6 10 6 6 8 10 10 21 11 11 11 30 30 31 11 11 11 33 33 34 11 11 11 36 36 37 2 2 3 1 1 4 12 12 22 14 14 22 20 20 21 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 19 42 19 27 27 13 28 28 9 23 24 23 24 24 10 13 13 7 18 25 18 25 25 12 14 14 15 16 17 16 17 17 10 20 20 8 26 26 21 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 3 9 9 4 5 5 22 39 39 22 40 40 21 41 41 115.8483 111.9511 123.8329 118.5011 117.6622 110.1753 124.8676 124.9571 114.1283 109.0251 109.597 108.8516 109.1787 105.7191 126.5661 125.7194 107.7145 110.8249 111.1163 107.7586 110.8937 109.27 106.8289 107.0672 134.1619 118.7709 108.5517 107.5327 108.5607 110.608 110.8909 110.5896 107.1118 130.2251 122.6631 107.9312 120.4051 131.6636 119.1942 121.1315 119.6722 110.9708 110.347 114.7062 107.7401 107.177 105.5345 110.7517 110.7279 111.8893 106.392 108.4422 108.4426 114.6082 110.4079 110.9326 105.6331 107.0875 107.8194 122.1948 114.8356 122.9686 124.5892 109.7932 125.6176 117.5465 121.465 120.9885 120.7812 119.4929 119.7258 121.044 119.3996 119.5563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 11 11 42 42 19 19 19 27 27 27 9 9 27 27 13 13 28 28 12 12 28 28 9 9 23 23 24 24 8 8 8 23 23 23 24 24 24 7 7 13 13 7 7 10 10 5 5 7 7 25 25 8 8 14 14 8 8 12 12 1 1 1 16 16 16 17 17 17 1 1 1 15 15 15 17 17 17 1 1 1 15 15 15 16 16 16 6 6 10 10 10 10 29 29 12 12 39 39 14 14 40 40 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 20 20 20 20 21 21 21 21 11 11 11 19 19 18 18 9 9 9 9 9 9 19 19 19 19 12 12 12 12 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 18 18 18 18 18 18 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 15 16 17 4 5 3 9 7 18 25 7 18 25 1 4 1 4 10 20 10 20 8 26 8 26 10 13 10 13 10 13 5 18 25 5 18 25 5 18 25 12 14 12 14 6 26 6 26 2 3 2 3 2 3 6 20 6 20 21 29 21 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 22 39 22 39 22 40 22 40 21 41 21 41 20 41 20 41 59.9973 179.6919 -60.6304 0.0015 -179.9932 0.0058 179.6526 -90.2773 145.9483 29.2324 89.0015 -34.7728 -151.4888 -179.9919 0.0134 0.7237 -179.271 0.0001 -179.9957 -179.9823 0.0219 -0.0044 -179.9227 179.978 0.0597 90.0248 -89.9973 -148.0402 31.9377 -32.7655 147.2124 -62.4691 61.4327 178.9323 175.5005 -60.5977 56.9019 60.5487 -175.5495 -58.0499 179.9744 -0.0216 -0.0068 179.9973 -179.9745 -0.0689 0.0068 179.9125 4.8913 -175.465 -118.8438 60.7999 122.1753 -58.1809 0.0041 -179.9998 -179.9992 -0.003 179.9969 0.5214 0.0013 -179.4743 45.0993 164.4508 -76.5341 -72.6552 46.6963 165.7115 164.2739 -76.3746 42.6406 58.8799 -58.8987 179.9986 177.2569 59.4782 -61.6244 -59.4976 -177.2763 61.6211 76.1178 -164.7616 -45.2961 -43.0514 76.0692 -164.4653 -166.1329 -47.0123 72.4532 179.9948 -0.0047 -0.0004 -179.9999 0.0039 -179.9015 179.4872 -0.4182 0.0057 179.9762 -179.9948 -0.0243 -0.0075 -179.978 179.8977 -0.0729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 252 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 13156 LenP2D= 41539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.78D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00257 0.00322 0.00376 0.00402 0.00417 0.00734 0.01457 0.01638 0.01692 0.01941 0.01952 0.02016 0.02035 0.02045 0.02053 0.02092 0.02108 0.02128 0.02137 0.02152 0.02266 0.02292 0.02938 0.03679 0.03929 0.04112 0.04162 0.04659 0.05323 0.05544 0.05553 0.05614 0.05685 0.05699 0.05746 0.05795 0.06359 0.06424 0.07427 0.08310 0.09580 0.13029 0.14966 0.15443 0.15861 0.15969 0.15993 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16008 0.16037 0.16045 0.16104 0.16317 0.16696 0.18007 0.18951 0.19033 0.21448 0.21955 0.22057 0.22483 0.23036 0.23454 0.24276 0.24548 0.24837 0.25036 0.25319 0.27010 0.27449 0.29036 0.29793 0.30003 0.30458 0.33625 0.33895 0.33918 0.34054 0.34082 0.34088 0.34113 0.34125 0.34139 0.34316 0.34465 0.34709 0.35014 0.35172 0.35196 0.35240 0.35419 0.35571 0.35981 0.38685 0.39417 0.39951 0.41441 0.42075 0.44219 0.45052 0.45358 0.45745 0.45896 0.46397 0.47134 0.48988 0.49796 0.50500 0.51136 0.52675 0.54560 0.90067 0.92414 RFO step: Lambda=-3.74645457D-08. 1 2 0.00185773 0.00000081 0.00000043 0.00000004 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 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 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 2.87639 2.64469 2.64691 1.88000 2.36044 2.38989 2.76074 2.60290 1.92876 2.64605 2.64963 1.92244 2.84717 2.97883 2.08805 2.08798 2.75158 2.63973 2.87778 2.09353 2.72352 2.68560 2.91467 2.90755 2.91392 2.66972 2.05780 2.66007 2.06948 2.08848 2.08887 2.08142 2.08550 2.08565 2.08758 2.08100 2.08914 2.08732 2.66329 2.07106 2.69705 2.07086 2.07070 2.09896 1.91101 2.10054 2.09187 2.09066 1.90650 2.18915 2.18722 2.00161 1.92643 1.94332 1.86106 1.84929 1.87552 2.22961 2.19468 1.85889 1.98706 1.95499 1.88838 1.89846 1.85122 1.87782 1.87487 2.33610 2.07211 1.90839 1.77647 1.91085 1.94571 1.96510 1.94766 1.86907 2.27509 2.13899 1.91542 2.11730 2.25042 2.07720 2.10512 2.10086 1.92453 1.91096 1.93699 1.88672 1.90623 1.89751 1.92947 1.92954 1.91856 1.89192 1.89637 1.89722 1.93578 1.91093 1.92576 1.89992 1.90268 1.88794 2.13314 1.97020 2.17918 2.21043 1.90345 2.16930 2.04865 2.12425 2.11028 2.11557 2.08923 2.07839 2.11383 2.08516 2.08419 1.07812 3.13786 -1.08232 0.01889 -3.12099 -0.00840 3.09578 -1.38619 2.73388 0.66694 1.73922 -0.42389 -2.49083 3.13847 -0.00146 0.01305 -3.12688 -0.00283 3.13032 -3.11881 0.01433 0.00445 -3.12802 3.12047 -0.01200 1.48191 -1.66081 -2.69909 0.44138 -0.61762 2.52285 -1.13856 1.05480 3.07017 3.00669 -1.08314 0.93224 1.01226 -3.07757 -1.06220 -3.14019 0.01716 0.00235 -3.12349 3.13837 -0.01324 -0.00415 3.12743 0.11483 -3.06534 -2.09706 1.00596 2.18802 -0.99215 0.00027 -3.13368 3.12891 -0.00504 3.12637 -0.01078 0.00192 -3.13524 0.95380 3.02756 -1.16084 -0.99680 1.07696 -3.11144 3.08194 -1.12749 0.96729 1.05185 -1.04320 -3.13782 3.08462 0.98956 -1.10506 -0.98458 -3.07964 1.10893 1.15931 -3.02688 -0.95089 -0.96744 1.12956 -3.07764 3.11234 -1.07384 1.00215 -3.12890 0.00996 0.00311 -3.14121 0.00289 -3.13863 3.14006 -0.00147 0.00184 3.14093 -3.13705 0.00204 -0.00491 3.13918 3.13661 -0.00248 0.00006 -0.00005 0.00001 0.00000 0.00002 0.00000 0.00000 0.00003 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 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 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0.00061 0.00052 0.00001 -0.00002 -0.00001 -0.00004 0.00002 -0.00006 0.00003 -0.00004 -0.00007 -0.00020 -0.00011 -0.00024 -0.00003 -0.00016 -0.00002 0.00002 0.00001 0.00005 -0.00001 -0.00003 -0.00004 -0.00006 0.00006 0.00012 0.00008 0.00007 0.00013 0.00009 0.00000 0.00005 0.00002 -0.00005 -0.00008 -0.00007 -0.00003 -0.00006 -0.00005 0.00002 -0.00001 0.00000 0.00004 0.00000 0.00008 0.00005 0.00001 0.00009 -0.00001 -0.00005 0.00003 0.00003 0.00000 -0.00002 -0.00005 0.00000 0.00002 0.00003 0.00004 -0.00001 0.00002 0.00002 0.00005 0.00002 -0.00001 0.00001 -0.00002 0.00021 -0.00009 0.00006 0.00001 0.00001 0.00000 -0.00001 0.00006 -0.00001 0.00003 0.00004 0.00000 0.00000 -0.00008 0.00002 0.00000 0.00002 0.00000 0.00009 0.00001 -0.00001 -0.00001 -0.00006 -0.00009 -0.00005 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00003 0.00003 0.00000 0.00000 0.00002 0.00004 0.00003 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00011 -0.00002 -0.00001 0.00005 -0.00004 0.00002 0.00000 -0.00002 -0.00004 0.00012 -0.00010 0.00009 -0.00005 -0.00002 -0.00017 0.00017 0.00000 -0.00004 0.00007 0.00000 0.00007 -0.00004 -0.00008 0.00002 -0.00006 0.00004 0.00001 -0.00007 -0.00008 0.00007 -0.00004 0.00010 -0.00002 0.00004 -0.00002 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00003 0.00007 0.00002 -0.00005 0.00005 0.00004 -0.00013 0.00002 -0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00007 0.00006 0.00008 -0.00012 0.00002 0.00002 -0.00005 0.00003 0.00002 0.00006 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00024 -0.00019 -0.00014 0.00082 0.00044 0.00015 -0.00001 0.00042 0.00029 0.00034 0.00045 0.00032 0.00037 0.00042 0.00005 0.00039 0.00002 0.00018 0.00015 0.00002 0.00000 -0.00033 -0.00004 -0.00018 0.00012 0.00050 0.00068 0.00068 0.00086 0.00067 0.00085 0.00076 0.00089 0.00081 0.00057 0.00069 0.00062 0.00057 0.00070 0.00062 -0.00007 -0.00004 -0.00023 -0.00019 0.00019 -0.00013 0.00034 0.00002 -0.00031 -0.00047 -0.00036 -0.00052 -0.00031 -0.00047 0.00003 0.00005 0.00000 0.00003 -0.00006 -0.00003 -0.00002 0.00001 0.00052 0.00064 0.00045 0.00056 0.00068 0.00049 0.00039 0.00051 0.00033 0.00004 0.00002 0.00003 0.00004 0.00003 0.00004 0.00013 0.00011 0.00012 -0.00029 -0.00044 -0.00033 -0.00021 -0.00037 -0.00025 -0.00036 -0.00051 -0.00040 0.00002 -0.00002 -0.00001 -0.00005 0.00000 0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00003 0.00004 0.00001 0.00001 -0.00002 -0.00003 2.87659 2.64460 2.64697 1.88001 2.36045 2.38989 2.76073 2.60295 1.92875 2.64607 2.64967 1.92244 2.84718 2.97876 2.08807 2.08797 2.75160 2.63974 2.87787 2.09354 2.72351 2.68560 2.91461 2.90746 2.91387 2.66973 2.05781 2.66008 2.06949 2.08846 2.08890 2.08145 2.08550 2.08565 2.08760 2.08105 2.08917 2.08730 2.66331 2.07106 2.69706 2.07087 2.07071 2.09907 1.91098 2.10053 2.09192 2.09062 1.90652 2.18916 2.18720 2.00157 1.92655 1.94323 1.86116 1.84924 1.87550 2.22944 2.19485 1.85889 1.98702 1.95507 1.88838 1.89853 1.85118 1.87774 1.87489 2.33604 2.07215 1.90840 1.77640 1.91076 1.94578 1.96506 1.94777 1.86905 2.27512 2.13898 1.91541 2.11728 2.25045 2.07717 2.10511 2.10089 1.92460 1.91098 1.93694 1.88678 1.90627 1.89737 1.92949 1.92953 1.91858 1.89192 1.89635 1.89721 1.93571 1.91099 1.92585 1.89980 1.90270 1.88796 2.13308 1.97023 2.17920 2.21049 1.90342 2.16927 2.04864 2.12426 2.11028 2.11557 2.08922 2.07840 2.11384 2.08514 2.08420 1.07788 3.13767 -1.08246 0.01971 -3.12055 -0.00825 3.09578 -1.38577 2.73418 0.66729 1.73967 -0.42357 -2.49046 3.13888 -0.00141 0.01343 -3.12686 -0.00265 3.13047 -3.11879 0.01433 0.00412 -3.12806 3.12029 -0.01188 1.48241 -1.66013 -2.69841 0.44224 -0.61695 2.52370 -1.13780 1.05568 3.07099 3.00726 -1.08245 0.93286 1.01283 -3.07688 -1.06157 -3.14026 0.01712 0.00213 -3.12368 3.13856 -0.01337 -0.00380 3.12745 0.11452 -3.06580 -2.09742 1.00544 2.18771 -0.99262 0.00030 -3.13363 3.12891 -0.00502 3.12632 -0.01081 0.00190 -3.13523 0.95432 3.02820 -1.16039 -0.99624 1.07764 -3.11095 3.08233 -1.12698 0.96762 1.05190 -1.04317 -3.13779 3.08466 0.98959 -1.10502 -0.98446 -3.07952 1.10905 1.15902 -3.02733 -0.95122 -0.96765 1.12919 -3.07789 3.11198 -1.07436 1.00175 -3.12888 0.00994 0.00310 -3.14126 0.00289 -3.13859 3.14003 -0.00146 0.00183 3.14093 -3.13701 0.00208 -0.00490 3.13919 3.13659 -0.00251 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000009 0.006543 0.001858 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.789974e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 15 16 16 16 17 17 17 20 20 21 21 22 11 19 18 42 18 19 9 19 27 12 13 28 8 9 23 24 10 13 18 25 12 14 15 16 17 20 26 21 29 30 31 32 33 34 35 36 37 38 22 39 22 40 41 1.5221 1.3995 1.4007 0.9949 1.2491 1.2647 1.4609 1.3774 1.0207 1.4002 1.4021 1.0173 1.5067 1.5763 1.1049 1.1049 1.4561 1.3969 1.5229 1.1078 1.4412 1.4212 1.5424 1.5386 1.542 1.4128 1.0889 1.4076 1.0951 1.1052 1.1054 1.1014 1.1036 1.1037 1.1047 1.1012 1.1055 1.1046 1.4094 1.096 1.4272 1.0959 1.0958 -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 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 11 18 9 9 19 12 12 13 8 8 8 9 9 23 7 7 10 5 5 5 7 7 18 8 8 12 1 1 1 15 15 16 6 6 10 6 6 8 10 10 21 11 11 11 30 30 31 11 11 11 33 33 34 11 11 11 36 36 37 2 2 3 1 1 4 12 12 22 14 14 22 20 20 21 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 19 42 19 27 27 13 28 28 9 23 24 23 24 24 10 13 13 7 18 25 18 25 25 12 14 14 15 16 17 16 17 17 10 20 20 8 26 26 21 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 3 9 9 4 5 5 22 39 39 22 40 40 21 41 41 120.2616 109.4926 120.352 119.8556 119.7859 109.2347 125.4292 125.3184 114.684 110.3766 111.3443 106.6311 105.9566 107.4591 127.7474 125.746 106.5065 113.85 112.0129 108.196 108.7737 106.0672 107.5911 107.4224 133.8488 118.7232 109.343 101.784 109.4834 111.4811 112.5917 111.5929 107.0901 130.3528 122.5554 109.7457 121.3125 128.9393 119.0145 120.6144 120.3706 110.2673 109.4897 110.9814 108.1013 109.219 108.7191 110.5504 110.5547 109.9253 108.3988 108.6539 108.703 110.9119 109.4882 110.3381 108.8573 109.0156 108.1711 122.2197 112.8842 124.858 126.6482 109.0598 124.292 117.3789 121.7108 120.9101 121.2133 119.704 119.0827 121.1137 119.4707 119.4155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 11 11 42 42 19 19 19 27 27 27 9 9 27 27 13 13 28 28 12 12 28 28 9 9 23 23 24 24 8 8 8 23 23 23 24 24 24 7 7 13 13 7 7 10 10 5 5 7 7 25 25 8 8 14 14 8 8 12 12 1 1 1 16 16 16 17 17 17 1 1 1 15 15 15 17 17 17 1 1 1 15 15 15 16 16 16 6 6 10 10 10 10 29 29 12 12 39 39 14 14 40 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 20 20 20 20 21 21 21 11 11 11 19 19 18 18 9 9 9 9 9 9 19 19 19 19 12 12 12 12 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 18 18 18 18 18 18 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 15 16 17 4 5 3 9 7 18 25 7 18 25 1 4 1 4 10 20 10 20 8 26 8 26 10 13 10 13 10 13 5 18 25 5 18 25 5 18 25 12 14 12 14 6 26 6 26 2 3 2 3 2 3 6 20 6 20 21 29 21 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 22 39 22 39 22 40 22 40 21 41 21 41 20 41 20 61.772 179.7862 -62.0123 1.0823 -178.8195 -0.4811 177.3753 -79.4229 156.64 38.2131 99.6499 -24.2872 -142.7141 179.8208 -0.0838 0.7474 -179.1572 -0.1622 179.354 -178.6949 0.8213 0.2551 -179.2223 178.7898 -0.6876 84.9071 -95.1571 -154.6466 25.2891 -35.387 144.5487 -65.2345 60.4353 175.908 172.2709 -62.0593 53.4134 57.9982 -176.332 -60.8593 -179.9195 0.983 0.1349 -178.9626 179.8155 -0.7586 -0.2375 179.1884 6.5793 -175.6308 -120.1525 57.6374 125.3644 -56.8457 0.0157 -179.5469 179.2735 -0.289 179.1279 -0.6179 0.1098 -179.636 54.6489 173.4666 -66.5113 -57.1124 61.7052 -178.2727 176.5819 -64.6004 55.4217 60.2669 -59.7708 -179.7838 176.7355 56.6978 -63.3152 -56.4125 -176.4502 63.5368 66.4233 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.1821999999998 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0.000000 2.502040 6.531887 7.610118 3.081989 4.305122 9.004926 6.262648 7.063716 5.402947 6.950343 1.541981 8.257457 8.370165 6.133814 2.565920 2.547791 0.000000 4.692144 1.400683 1.249089 4.272006 2.474091 4.513978 2.519728 3.044935 1.522856 4.110445 6.138255 4.880697 3.412697 4.910860 6.720178 6.969695 6.532934 0.000000 1.399511 3.948702 4.841358 1.264675 1.377394 6.056132 3.266560 4.038750 2.462749 4.158892 2.534269 5.499859 5.317789 3.748789 3.068083 3.719001 3.072795 3.731978 0.000000 6.448500 5.994436 6.774469 7.040146 5.673664 2.553083 5.102500 3.689513 5.880278 2.502862 7.451574 1.412756 3.670590 2.884970 7.160057 7.670387 8.812094 6.140313 6.328246 0.000000 4.729226 6.056786 7.064490 5.483842 4.715840 4.175407 4.752990 3.858929 5.352566 2.437575 5.395522 2.796731 4.651773 1.407648 4.877330 5.632821 6.836517 6.141474 4.851053 2.470226 0.000000 5.928902 6.477366 7.474412 6.736993 5.656924 3.765856 5.465578 4.262403 6.147388 2.836665 6.705423 2.411108 4.644066 2.469954 6.281389 6.808067 8.156326 6.666281 6.032129 1.409355 1.427217 0.000000 5.428158 3.979497 2.760284 4.068494 3.446234 4.084165 1.104948 2.156443 2.168580 3.506808 6.598314 4.450665 2.750439 4.360667 6.568698 7.750996 7.063694 2.728814 4.159971 5.815186 5.720049 6.329051 0.000000 4.171251 4.390082 4.027104 2.776696 2.741214 4.411587 1.104910 2.168564 2.159459 2.879900 5.146996 4.198739 3.416173 3.163574 4.896000 6.355972 5.751787 3.447082 2.971812 5.352324 4.550939 5.472117 1.781662 0.000000 3.931260 3.182645 2.755883 2.555798 2.091031 5.622426 2.163051 3.496520 1.107848 4.479833 5.082557 5.678074 4.425024 4.852233 5.493151 6.274884 5.197857 2.136860 2.611332 6.906427 6.219509 7.115923 2.397304 2.437637 0.000000 6.874964 4.076211 3.146627 6.299283 4.816250 2.176866 2.985245 2.247025 3.830186 3.354999 8.240721 3.312816 1.088939 4.743641 8.286765 9.047845 9.006778 3.404626 5.934218 4.654688 5.739303 5.704396 2.756434 3.926551 4.573176 0.000000 2.381900 2.235128 3.882743 3.235950 1.020655 4.881636 3.175420 3.367985 2.158842 3.488412 3.903723 4.486579 4.306378 3.540776 4.637088 4.470014 4.669692 2.636130 2.082231 5.335926 4.538570 5.335894 4.097788 3.527047 2.955118 4.911625 0.000000 7.595912 5.321829 5.327544 7.642461 5.983969 1.017311 4.673924 3.265297 5.531723 3.270036 8.893955 2.155709 2.156418 4.549225 8.820764 9.375770 9.985051 5.222171 7.038400 2.915281 4.932563 4.278561 4.888834 5.381555 6.503725 2.558167 5.751267 0.000000 3.204861 5.069891 5.815914 3.357253 3.064375 4.477356 3.195745 2.989520 3.682938 2.191834 3.953354 3.464792 4.261929 1.095119 3.445716 4.724284 5.176661 4.843900 2.932051 3.980009 2.177048 3.461840 4.228315 2.713667 4.342625 5.226098 3.304547 5.456031 0.000000 2.704875 6.715403 7.813996 3.570852 4.298483 7.184953 5.470698 5.658136 5.407914 4.919931 2.186616 6.073051 6.974350 3.639402 1.105176 2.775982 3.519457 6.692900 3.319633 6.248900 3.884567 5.277075 6.476447 4.781748 5.723630 7.895051 4.511631 8.140484 2.785325 0.000000 3.457758 7.877083 8.905155 4.026068 5.364237 8.865935 6.698175 7.157622 6.458634 6.592569 2.176797 7.814150 8.522438 5.373249 1.105383 2.800896 2.847410 7.803043 4.112811 8.036410 5.660719 7.049906 7.610239 5.914224 6.508069 9.369215 5.694699 9.843010 4.428316 1.789529 0.000000 2.810876 6.731297 7.423400 2.453129 4.115986 7.658194 5.090680 5.735083 4.968878 5.415707 2.192871 6.767995 7.129657 4.396758 1.101440 3.507415 2.796264 6.414255 2.848167 7.254148 5.079190 6.501239 5.927215 4.234344 4.938756 7.895637 4.689139 8.666270 3.321539 1.798887 1.793464 0.000000 2.600823 6.275571 8.054636 4.738189 4.636137 8.714732 7.000073 7.297324 6.065287 6.834923 2.185716 7.830828 8.430043 5.964929 3.506193 1.103597 2.775185 6.831239 3.941622 8.072670 6.254542 7.329944 7.984978 6.765860 6.316732 9.189152 4.377672 9.584537 5.356651 3.778344 3.819941 4.352120 0.000000 2.596477 6.475741 8.193307 4.740214 4.618935 7.882255 6.610627 6.650359 6.047121 5.886368 2.185832 6.803359 7.800641 4.791289 2.775581 1.103679 3.507027 6.952214 3.935866 6.834010 4.803863 5.899295 7.680536 6.275018 6.485067 8.698929 4.348732 8.746726 4.272354 2.546801 3.131025 3.785753 1.790227 0.000000 3.368773 7.659222 9.238834 5.112240 5.625124 9.457407 7.678589 7.985913 7.009493 7.365730 2.178574 8.415062 9.228297 6.240987 2.819509 1.104699 2.823162 8.023511 4.632450 8.520815 6.357306 7.552387 8.679993 7.205142 7.194899 10.071291 5.557717 10.365948 5.520255 3.158114 2.621879 3.829177 1.793927 1.794544 0.000000 2.811288 6.445039 7.193602 2.440030 4.135867 8.853772 5.783439 6.765135 4.992405 6.825861 2.191478 8.204932 8.086980 6.116973 2.795040 3.507607 1.101220 6.216300 2.852035 8.892236 6.985986 8.330789 6.472226 5.201953 4.606186 8.649560 4.720397 9.851249 5.098285 3.798474 3.181161 2.573246 3.785439 4.351306 3.831321 0.000000 3.459136 7.624090 8.707366 4.019539 5.381321 9.960725 7.262476 8.042479 6.478833 7.841211 2.176536 9.138903 9.372718 6.910183 2.848334 2.801223 1.105524 7.635201 4.117008 9.601389 7.486792 8.832763 8.061532 6.672516 6.249963 10.040757 5.722450 10.945011 5.935317 3.858069 2.684554 3.183489 3.127395 3.821498 2.624879 1.794949 0.000000 2.706874 6.221874 7.439707 3.553369 4.329802 9.219230 6.530005 7.332741 5.442593 7.306802 2.186709 8.559246 8.558838 6.620293 3.519455 2.781041 1.104560 6.367683 3.324289 9.153230 7.348682 8.587696 7.303123 6.186936 5.231166 9.132157 4.566549 10.166666 5.749111 4.351594 3.858202 3.798474 2.550873 3.781250 3.167257 1.795935 1.789933 0.000000 7.468976 6.663374 7.408812 8.105851 6.639399 2.898612 6.001102 4.528867 6.782035 3.500260 8.489522 2.196517 4.219709 3.980916 8.225260 8.627690 9.860502 6.875967 7.369085 1.095956 3.466743 2.185014 6.621277 6.333526 7.828156 5.074971 6.238323 2.873384 5.075932 7.293700 9.082563 8.344190 8.987367 7.750927 9.472965 9.963456 10.650318 10.165518 0.000000 4.696210 6.784382 7.898953 5.622761 5.175079 5.270249 5.498209 4.793091 5.988867 3.433065 5.061289 3.892355 5.694150 2.170510 4.391334 5.165182 6.551612 6.903745 5.041397 3.451127 1.095852 2.181350 6.501032 5.137179 6.765239 6.776406 5.023736 6.023690 2.504355 3.312753 5.016293 4.739842 5.908346 4.289067 5.743180 6.794504 7.063475 7.146018 4.357363 0.000000 6.664950 7.430694 8.531183 7.642405 6.621505 4.697543 6.554021 5.356525 7.199804 3.932214 7.304493 3.409948 5.681246 3.452673 6.834612 7.229599 8.806104 7.706405 6.920797 2.169456 2.184913 1.095769 7.421764 6.522106 8.164652 6.722525 6.244521 5.071792 4.353445 5.771717 7.488669 7.161969 7.776079 6.238409 7.879207 9.066755 9.398603 9.252445 2.511471 2.498058 0.000000 5.474117 0.994855 2.401583 5.780644 3.614539 4.931409 4.266991 4.259590 3.298730 4.997305 6.974400 5.365783 4.236701 5.818001 7.794930 7.437104 7.446941 1.970181 4.937617 6.417948 6.782144 7.044121 4.554218 5.216487 3.967090 4.197546 3.187406 5.400118 5.964934 7.678170 8.854438 7.726107 7.071815 7.323877 8.530918 7.372880 8.535265 7.066017 6.957007 7.563262 7.968493 0.000000 0.3548044 0.2071003 0.1483907 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= 254 254 255 255 255 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 13088 LenP2D= 41102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.29D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 253 254 255 255 255 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1030.28523030252 -1030.24230517010 0.042925132422 -1030.62609478303 -0.383789612927 -1030.40423661156 0.221858171466 -1030.76931079421 -0.365074182646 -1030.81823775893 -0.048926964721 -1030.82083220776 -0.002594448836 -1030.82125819621 -0.000425988445 -1030.82132017433 -0.000061978119 -1030.82132598424 -0.000005809912 -1030.82138966543 -0.000063681186 -1030.82138978240 -0.000000116973 -1030.82139016060 -0.000000378197 -1030.82139039013 -0.000000229536 -1030.82139042660 -0.000000036473 -1030.82139042889 -0.000000002284 -1030.82139042903 -0.000000000145 -1030.82139042907 -0.000000000042 -1030.82139043 18 1.027433934971e+03 -6.149640472096e+03 2.220454764132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584755189. IVT= 226114 IEndB= 226114 NGot= 2818572288 MDV= 2242706760 LenX= 2242706760 LenY= 2242638719 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.63867489e-01 3.67090688e-01 1.23151631e+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 41 42 8 8 8 8 7 7 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 -0.024776695 0.002994910 0.030113169 0.012183267 0.019782396 0.022099669 -0.023072202 -0.030850219 -0.012368748 0.010866607 -0.022775865 -0.045657964 0.010607915 0.009785890 0.011169960 -0.028459569 0.007078389 0.015883910 -0.003789852 -0.010402514 -0.015124880 0.012139940 -0.013981285 -0.008513411 0.006553292 0.004321154 0.003092851 0.021720189 0.004887037 -0.008297172 0.032313182 0.009127528 -0.018730443 -0.017336407 0.016161516 0.012830401 -0.004456943 -0.013793310 -0.001156593 0.006787814 0.002290906 -0.003562345 0.006543593 0.013715958 -0.012509271 -0.008636109 -0.000372977 0.007824134 0.018332834 -0.005481081 0.000273862 0.010606463 0.011586558 -0.017251781 -0.034761672 -0.008073898 0.023827994 -0.005393447 0.003344241 0.003295353 0.018108497 -0.005971909 -0.010672685 -0.016156822 0.010137073 0.010512283 -0.000233689 -0.006166938 -0.002087705 0.007344240 0.000423984 -0.001257845 0.002476491 -0.004028246 -0.005770416 0.000584684 -0.005737616 -0.002516968 -0.000546646 0.001854487 0.004088775 -0.005704759 0.000488065 0.002495913 0.005540640 -0.002717522 -0.002908041 -0.004884815 0.005282741 0.002396530 0.004398265 0.005932157 0.002012318 -0.001223964 -0.006866627 0.000392125 0.001812476 -0.004070061 0.004831197 -0.004295108 0.005005979 -0.000995569 0.004119892 0.000461518 -0.003423307 -0.005698776 -0.000170628 -0.004042333 0.005507019 0.004222921 0.003051587 0.000098334 -0.001943084 0.006805025 -0.006304494 0.002572897 0.003596683 0.004288562 0.004039333 -0.001044088 -0.001190260 0.005597687 0.002075293 -0.006011969 -0.007691548 0.005222530 0.045657964 0.011789989 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1030.84827003669 -1030.84830223627 -0.000032199574 -1030.84830185214 0.000000384128 -1030.84830236557 -0.000000513434 -1030.84830239050 -0.000000024922 -1030.84830240333 -0.000000012833 -1030.84830240360 -0.000000000273 -1030.84830240371 -0.000000000112 -1030.84830240369 0.000000000027 -1030.84830240 9 1.025902410207e+03 -6.084448996035e+03 2.188899773644e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584755189. IVT= 226114 IEndB= 226114 NGot= 2818572288 MDV= 2242706760 LenX= 2242706760 LenY= 2242638719 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.825791 -18.785994 -18.778151 -18.736679 -14.044040 -14.023200 -10.050522 -10.037346 -9.969796 -9.966164 -9.936871 -9.931531 -9.909253 -9.904851 -9.901963 -9.901308 -9.899469 -9.897827 -9.894666 -9.885113 -9.881818 -9.879991 -1.030745 -0.992990 -0.950098 -0.915337 -0.897213 -0.853977 -0.760533 -0.741975 -0.725784 -0.696259 -0.665825 -0.653367 -0.625377 -0.622477 -0.620850 -0.575337 -0.563614 -0.554836 -0.533783 -0.516945 -0.501325 -0.485371 -0.475880 -0.444266 -0.438740 -0.434026 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29.117439 22.045332 22.044453 15.956687 15.958949 15.962866 15.958097 15.954115 15.955489 15.956433 15.955390 15.952896 15.954176 15.956697 15.954392 15.956172 15.955572 15.955670 15.955746 2.507126 2.396578 2.852406 2.720068 1.823273 2.032801 1.558040 1.531103 1.583195 1.686741 1.676346 1.673501 1.597674 1.363617 1.347958 1.831536 1.541080 1.648822 1.556813 1.669048 1.452252 1.365919 1.630771 1.557010 1.355346 1.529853 1.733828 1.798032 1.320271 1.592018 1.334372 1.234455 1.446993 1.337324 1.459400 1.332824 1.398557 1.797280 1.475849 1.740343 1.224238 1.331200 1.415002 1.428527 1.084769 1.448343 1.467859 1.353198 1.121952 1.540667 2.265902 1.909611 2.405505 1.244119 2.281594 2.175103 2.218419 1.278691 1.410899 2.280391 1.435724 1.608465 2.337849 1.584941 1.568156 1.247319 2.383007 1.137925 1.430658 1.447425 1.157289 1.428625 1.427199 1.339737 1.283111 1.301257 1.455164 1.757591 1.203946 1.647253 1.366486 1.517431 1.551459 1.119054 1.057638 1.403409 1.095612 1.056097 1.243593 1.480689 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2.875160 2.658231 2.881200 2.772738 2.991516 2.956713 3.132357 2.982176 3.222887 3.724342 3.604918 4.874391 5.218578 5.158418 5.371793 57.410427 57.396734 57.403278 57.417840 57.405840 57.410369 57.402542 57.395972 57.399235 57.368525 57.399234 57.397509 57.394018 57.398376 57.392854 57.381572 80.072472 80.073388 105.851954 105.841677 105.841505 105.845427 1.025902410207D+03 PT8001.300S Wed Aug 9 17:24:26 2017 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 O O O O N N 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 -0.292034 -0.402352 -0.224832 -0.279029 -0.402884 -0.379028 -0.587423 0.387837 -0.169106 0.110670 0.366383 0.220731 -0.444275 -0.383279 -0.767225 -0.734589 -0.759401 0.142133 0.307629 -0.370566 -0.272767 -0.221699 0.245021 0.252937 0.296732 0.283925 0.357711 0.305032 0.235320 0.221060 0.215059 0.282313 0.227377 0.228761 0.212718 0.280160 0.213512 0.223487 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231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82579 -18.78599 -18.77815 -18.73668 -14.04404 -14.02320 -10.05052 -10.03735 -9.96980 -9.96616 -9.93687 -9.93153 -9.90925 -9.90485 -9.90196 -9.90131 -9.89947 -9.89783 -9.89467 -9.88511 -9.88182 -9.87999 -1.03075 -0.99299 -0.95010 -0.91534 -0.89721 -0.85398 -0.76053 -0.74198 -0.72578 -0.69626 -0.66582 -0.65337 -0.62538 -0.62248 -0.62085 -0.57534 -0.56361 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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 O O O O N N 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 -0.327322 -0.427946 -0.232563 -0.309328 -0.405223 -0.412351 -0.592368 0.398314 -0.150125 0.103933 0.338067 0.232356 -0.425220 -0.375579 -0.716140 -0.703252 -0.710021 0.156880 0.310223 -0.353833 -0.270405 -0.220269 0.242604 0.262715 0.291613 0.281419 0.363290 0.304738 0.237394 0.218131 0.210482 0.268432 0.228037 0.229458 0.202590 0.269844 0.208093 0.219935 0.226424 0.218220 0.220790 0.387967 0.00000 -7.24370007e-01 4.65611676e-01 1.14851143e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8412 1.1835 2.9192 3.6486 -105.0169 -131.7429 -130.2293 5.2610 -4.0785 -4.4903 17.3128 -9.4132 -7.8996 5.2610 -4.0785 -4.4903 -105.2072 44.9796 21.8696 5.5897 26.4177 36.9471 -24.9794 -31.6047 26.4917 -8.7209 -5076.7236 -3307.5903 -682.9973 11.6312 -91.8346 -194.5123 -10.9099 -11.6207 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AuxInfo=1/0/N:15,16,17,21,22,14,20,7,13,8,10,12,9,18,19,11,6,5,2,3,4,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,20.1,21.1/rA:42OOO1O1NNCC3CC3CC3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s1;s6s10;s6s8;s10;s11;s11;s11;s2s3s9;s1s4s5;s12;s14;s20s21;s7;s7;s9;s13;s5;s6;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000111050 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H20N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.1821999999998 0 1 AuxInfo=1/0/N:15,16,17,21,22,14,20,7,13,8,10,12,9,18,19,11,6,5,2,3,4,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,20.1,21.1/rA:42OOO1O1NNCC3CC3CC3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s1;s6s10;s6s8;s10;s11;s11;s11;s2s3s9;s1s4s5;s12;s14;s20s21;s7;s7;s9;s13;s5;s6;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12372.inp" -scrdir="/scratch/" chk=000111050-Freq.chk nprocshared=8 mem=21GB #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 000111050 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 16 16 16 16 14 14 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 15.9949146 15.9949146 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 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 2 2 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 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| 0.000256 0.000054 0.099965 0.026670 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.009477e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1838.7985085989 260 608 260 81 81 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 42 42 42 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 0 284.1821999999998 AuxInfo=1/0/N:15,16,17,21,22,14,20,7,13,8,10,12,9,18,19,11,6,5,2,3,4,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,20.1,21.1/rA:42OOO1O1NNCC3CC3CC3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s1;s6s10;s6s8;s10;s11;s11;s11;s2s3s9;s1s4s5;s12;s14;s20s21;s7;s7;s9;s13;s5;s6;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.522513 0.000000 5.894120 2.321157 0.000000 2.381380 4.814757 5.192179 0.000000 2.261599 2.620292 3.661414 2.336555 0.000000 6.643697 4.689349 4.768171 6.640831 5.050405 0.000000 4.447562 3.529497 3.028254 3.370360 2.545863 3.745807 0.000000 4.907502 3.647001 3.555069 4.444139 3.153716 2.289251 1.506658 0.000000 3.645918 2.437202 2.460422 2.836368 1.460920 4.639907 1.576330 2.595860 0.000000 4.667430 4.336142 4.831986 4.724049 3.496533 2.285579 2.660111 1.456074 3.524978 0.000000 1.522117 6.027938 7.306064 2.936912 3.700164 7.926151 5.649038 6.169073 4.981846 5.802644 0.000000 5.883615 4.924018 5.437177 6.144806 4.701183 1.400229 3.805580 2.335367 4.661853 1.441225 7.038374 0.000000 6.146682 3.928230 3.547923 5.766270 4.265221 1.402126 2.584634 1.396887 3.537674 2.286317 7.475510 2.284769 0.000000 3.963692 5.025967 5.818635 4.313742 3.528199 3.620786 3.367111 2.647056 4.013241 1.421159 4.843025 2.462818 3.693287 0.000000 2.500194 6.812773 7.826298 3.091468 4.285033 7.835174 5.630263 6.086555 5.380401 5.575247 1.542376 6.835156 7.451262 4.424965 0.000000 2.375020 6.567617 8.196278 4.384824 4.598119 8.471819 6.735810 7.011001 6.014361 6.437461 1.538610 7.484918 8.222030 5.406658 2.546428 0.000000 2.502039 6.531887 7.610118 3.081989 4.305121 9.004926 6.262648 7.063716 5.402948 6.950343 1.541982 8.257457 8.370166 6.133814 2.565921 2.547790 0.000000 4.692144 1.400684 1.249089 4.272007 2.474091 4.513978 2.519728 3.044935 1.522856 4.110445 6.138255 4.880697 3.412698 4.910860 6.720178 6.969695 6.532934 0.000000 1.399511 3.948702 4.841358 1.264676 1.377393 6.056131 3.266560 4.038750 2.462750 4.158892 2.534269 5.499858 5.317789 3.748789 3.068083 3.719000 3.072795 3.731978 0.000000 6.448500 5.994436 6.774468 7.040146 5.673664 2.553082 5.102500 3.689513 5.880278 2.502862 7.451574 1.412755 3.670590 2.884970 7.160057 7.670387 8.812094 6.140313 6.328245 0.000000 4.729225 6.056786 7.064490 5.483842 4.715840 4.175407 4.752990 3.858929 5.352566 2.437575 5.395521 2.796730 4.651774 1.407648 4.877330 5.632820 6.836517 6.141475 4.851053 2.470226 0.000000 5.928902 6.477366 7.474412 6.736994 5.656923 3.765855 5.465578 4.262403 6.147388 2.836664 6.705422 2.411108 4.644066 2.469954 6.281389 6.808066 8.156326 6.666281 6.032129 1.409355 1.427217 0.000000 5.428158 3.979498 2.760284 4.068494 3.446234 4.084165 1.104948 2.156443 2.168579 3.506809 6.598314 4.450666 2.750439 4.360667 6.568698 7.750995 7.063693 2.728814 4.159970 5.815186 5.720049 6.329051 0.000000 4.171251 4.390083 4.027105 2.776697 2.741214 4.411587 1.104911 2.168563 2.159459 2.879900 5.146995 4.198739 3.416173 3.163574 4.896000 6.355972 5.751787 3.447082 2.971812 5.352324 4.550939 5.472117 1.781662 0.000000 3.931260 3.182645 2.755884 2.555798 2.091031 5.622426 2.163051 3.496520 1.107848 4.479833 5.082557 5.678074 4.425024 4.852232 5.493150 6.274883 5.197856 2.136860 2.611331 6.906427 6.219509 7.115923 2.397304 2.437637 0.000000 6.874965 4.076212 3.146627 6.299284 4.816250 2.176866 2.985245 2.247026 3.830186 3.354999 8.240721 3.312817 1.088938 4.743640 8.286765 9.047844 9.006778 3.404626 5.934219 4.654687 5.739303 5.704395 2.756435 3.926552 4.573177 0.000000 2.381901 2.235128 3.882743 3.235950 1.020655 4.881635 3.175419 3.367984 2.158843 3.488411 3.903723 4.486578 4.306378 3.540775 4.637088 4.470014 4.669692 2.636130 2.082231 5.335926 4.538570 5.335894 4.097787 3.527047 2.955117 4.911625 0.000000 7.595912 5.321829 5.327544 7.642462 5.983969 1.017311 4.673924 3.265297 5.531723 3.270037 8.893954 2.155710 2.156418 4.549225 8.820764 9.375770 9.985051 5.222171 7.038400 2.915281 4.932564 4.278561 4.888834 5.381555 6.503725 2.558167 5.751266 0.000000 3.204861 5.069890 5.815914 3.357254 3.064375 4.477355 3.195745 2.989519 3.682938 2.191834 3.953354 3.464791 4.261928 1.095119 3.445716 4.724283 5.176661 4.843900 2.932050 3.980010 2.177048 3.461840 4.228315 2.713666 4.342624 5.226098 3.304546 5.456030 0.000000 2.704875 6.715403 7.813996 3.570851 4.298483 7.184952 5.470699 5.658135 5.407914 4.919931 2.186615 6.073051 6.974350 3.639402 1.105176 2.775981 3.519457 6.692900 3.319633 6.248900 3.884567 5.277075 6.476446 4.781748 5.723629 7.895052 4.511631 8.140485 2.785325 0.000000 3.457758 7.877083 8.905156 4.026068 5.364237 8.865935 6.698176 7.157621 6.458634 6.592569 2.176797 7.814150 8.522438 5.373250 1.105384 2.800896 2.847411 7.803044 4.112811 8.036410 5.660719 7.049907 7.610239 5.914224 6.508069 9.369216 5.694700 9.843010 4.428316 1.789529 0.000000 2.810876 6.731297 7.423400 2.453129 4.115986 7.658194 5.090681 5.735082 4.968878 5.415706 2.192870 6.767995 7.129658 4.396758 1.101439 3.507414 2.796264 6.414255 2.848167 7.254148 5.079189 6.501239 5.927215 4.234344 4.938755 7.895637 4.689138 8.666270 3.321539 1.798887 1.793464 0.000000 2.600823 6.275570 8.054636 4.738189 4.636137 8.714731 7.000073 7.297323 6.065287 6.834922 2.185716 7.830827 8.430043 5.964930 3.506193 1.103597 2.775184 6.831239 3.941622 8.072670 6.254542 7.329944 7.984978 6.765860 6.316732 9.189153 4.377673 9.584537 5.356651 3.778344 3.819941 4.352120 0.000000 2.596477 6.475740 8.193306 4.740214 4.618934 7.882254 6.610627 6.650359 6.047121 5.886367 2.185832 6.803358 7.800641 4.791289 2.775582 1.103679 3.507027 6.952214 3.935865 6.834010 4.803862 5.899295 7.680536 6.275017 6.485067 8.698928 4.348732 8.746726 4.272354 2.546802 3.131026 3.785753 1.790227 0.000000 3.368773 7.659222 9.238834 5.112240 5.625125 9.457406 7.678589 7.985913 7.009494 7.365730 2.178574 8.415061 9.228297 6.240987 2.819509 1.104700 2.823162 8.023512 4.632450 8.520816 6.357306 7.552387 8.679993 7.205142 7.194899 10.071291 5.557717 10.365948 5.520255 3.158114 2.621879 3.829177 1.793928 1.794545 0.000000 2.811288 6.445040 7.193602 2.440030 4.135868 8.853772 5.783439 6.765134 4.992406 6.825861 2.191478 8.204932 8.086981 6.116973 2.795039 3.507607 1.101221 6.216300 2.852036 8.892237 6.985986 8.330789 6.472226 5.201953 4.606186 8.649560 4.720398 9.851249 5.098285 3.798473 3.181161 2.573245 3.785439 4.351306 3.831321 0.000000 3.459136 7.624089 8.707366 4.019539 5.381321 9.960724 7.262476 8.042478 6.478833 7.841211 2.176536 9.138902 9.372718 6.910183 2.848334 2.801223 1.105524 7.635201 4.117008 9.601389 7.486792 8.832762 8.061531 6.672515 6.249962 10.040757 5.722451 10.945010 5.935317 3.858068 2.684554 3.183488 3.127395 3.821499 2.624879 1.794949 0.000000 2.706874 6.221874 7.439707 3.553369 4.329802 9.219230 6.530005 7.332741 5.442593 7.306801 2.186709 8.559246 8.558838 6.620293 3.519456 2.781041 1.104560 6.367683 3.324289 9.153230 7.348682 8.587696 7.303123 6.186936 5.231165 9.132158 4.566549 10.166667 5.749111 4.351594 3.858202 3.798474 2.550873 3.781250 3.167257 1.795936 1.789934 0.000000 7.468976 6.663374 7.408811 8.105851 6.639399 2.898612 6.001102 4.528867 6.782035 3.500260 8.489522 2.196517 4.219709 3.980916 8.225260 8.627689 9.860502 6.875967 7.369085 1.095955 3.466744 2.185014 6.621277 6.333525 7.828156 5.074970 6.238323 2.873385 5.075932 7.293700 9.082563 8.344190 8.987367 7.750927 9.472966 9.963456 10.650317 10.165518 0.000000 4.696210 6.784382 7.898953 5.622761 5.175079 5.270248 5.498210 4.793091 5.988868 3.433065 5.061289 3.892354 5.694150 2.170510 4.391335 5.165182 6.551613 6.903746 5.041397 3.451127 1.095852 2.181350 6.501032 5.137179 6.765239 6.776406 5.023737 6.023690 2.504355 3.312754 5.016293 4.739842 5.908347 4.289067 5.743180 6.794504 7.063475 7.146018 4.357363 0.000000 6.664950 7.430695 8.531183 7.642406 6.621505 4.697543 6.554021 5.356525 7.199805 3.932214 7.304493 3.409948 5.681246 3.452674 6.834612 7.229599 8.806104 7.706406 6.920797 2.169457 2.184913 1.095769 7.421765 6.522106 8.164652 6.722525 6.244522 5.071793 4.353446 5.771718 7.488669 7.161970 7.776079 6.238409 7.879208 9.066756 9.398603 9.252445 2.511471 2.498058 0.000000 5.474117 0.994855 2.401584 5.780645 3.614540 4.931409 4.266991 4.259590 3.298731 4.997305 6.974400 5.365783 4.236702 5.818000 7.794930 7.437104 7.446940 1.970181 4.937617 6.417948 6.782144 7.044121 4.554218 5.216488 3.967091 4.197547 3.187406 5.400119 5.964934 7.678170 8.854438 7.726107 7.071815 7.323876 8.530918 7.372881 8.535265 7.066017 6.957007 7.563263 7.968493 0.000000 C16H20N2O4 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 0 284.1821999999998 AuxInfo=1/0/N:15,16,17,21,22,14,20,7,13,8,10,12,9,18,19,11,6,5,2,3,4,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,20.1,21.1/rA:42OOO1O1NNCC3CC3CC3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s1;s6s10;s6s8;s10;s11;s11;s11;s2s3s9;s1s4s5;s12;s14;s20s21;s7;s7;s9;s13;s5;s6;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3548044 0.2071003 0.1483907 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= 14878 NPrTT= 75988 LenC2= 13088 LenP2D= 41102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.29D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 254 254 254 255 255 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1030.33691281170 -1030.23569167791 0.101221133797 -1030.61636858418 -0.380676906273 -1030.58100834881 0.035360235368 -1030.78772158882 -0.206713240013 -1030.84507288386 -0.057351295031 -1030.84741681638 -0.002343932520 -1030.84805048921 -0.000633672839 -1030.84816492909 -0.000114439874 -1030.84816928618 -0.000004357089 -1030.84828868441 -0.000119398232 -1030.84828866129 0.000000023123 -1030.84828937857 -0.000000717286 -1030.84828957103 -0.000000192460 -1030.84828960438 -0.000000033346 -1030.84828960775 -0.000000003367 -1030.84828960791 -0.000000000169 -1030.84828960800 -0.000000000088 -1030.84828960799 0.000000000016 -1030.84828961 19 1.025902442517e+03 -6.084449263336e+03 2.188900022613e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754581. IVT= 225506 IEndB= 225506 NGot= 2818572288 MDV= 2242707368 LenX= 2242707368 LenY= 2242639327 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= 33930 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 2818571604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584541455. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 3.75D+02 1.13D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 1.36D+02 2.86D+00. 126 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 5.73D-01 6.86D-02. 126 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 1.81D-04 8.51D-04. 85 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 3.90D-08 1.68D-05. 11 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 4.31D-12 1.48D-07. 3 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 1.29D-15 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 603 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.970 22.816 219.372 -13.773 19.813 142.075 401.507 69.987 400.393 -43.313 62.957 268.159 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3363.500S Wed Aug 9 17:31:37 2017 -18.82579 -18.78599 -18.77815 -18.73667 -14.04405 -14.02319 -10.05053 -10.03733 -9.96980 -9.96616 -9.93687 -9.93153 -9.90925 -9.90485 -9.90197 -9.90131 -9.89947 -9.89782 -9.89466 -9.88511 -9.88182 -9.88000 -1.03074 -0.99298 -0.95010 -0.91533 -0.89722 -0.85397 -0.76053 -0.74197 -0.72578 -0.69626 -0.66582 -0.65337 -0.62538 -0.62248 -0.62085 -0.57534 -0.56361 -0.55483 -0.53378 -0.51694 -0.50133 -0.48537 -0.47588 -0.44426 -0.43874 -0.43403 -0.42167 -0.42036 -0.40676 -0.40449 -0.40026 -0.38929 -0.38404 -0.37986 -0.37712 -0.37357 -0.36569 -0.36104 -0.35294 -0.35060 -0.33997 -0.33780 -0.33011 -0.32813 -0.31828 -0.30775 -0.30242 -0.30201 -0.29332 -0.29235 -0.28831 -0.28557 -0.24853 -0.24352 -0.23950 -0.21893 -0.21504 -0.19974 -0.17810 -0.06384 -0.04313 -0.00976 -0.00233 0.01885 0.02471 0.04956 0.05324 0.07242 0.09302 0.09969 0.10187 0.11019 0.11342 0.11720 0.11971 0.12549 0.12779 0.12969 0.13909 0.14161 0.14913 0.15238 0.15699 0.16384 0.16866 0.17061 0.17299 0.17599 0.17942 0.19215 0.19713 0.20170 0.20327 0.20981 0.21572 0.22259 0.22411 0.23106 0.23534 0.24735 0.25728 0.26317 0.27194 0.27493 0.27810 0.28453 0.28714 0.28818 0.29615 0.31105 0.31880 0.32653 0.33081 0.33199 0.34396 0.34469 0.34668 0.35667 0.36221 0.36644 0.37023 0.37379 0.37691 0.38160 0.38305 0.38640 0.39195 0.39585 0.40499 0.40853 0.41268 0.42318 0.42776 0.43862 0.44831 0.45378 0.46331 0.46590 0.47865 0.48707 0.49677 0.50344 0.51562 0.52601 0.52876 0.54033 0.54950 0.57341 0.57842 0.58372 0.59085 0.59975 0.61192 0.61614 0.62930 0.64205 0.66721 0.67637 0.68649 0.70298 0.71684 0.74254 0.75660 0.76647 0.78001 0.80320 0.81951 0.82898 0.83152 0.83894 0.84697 0.85873 0.86632 0.87712 0.89963 0.90940 0.91549 0.92654 0.94697 0.95253 0.96103 0.98186 0.98925 0.99638 1.00728 1.03685 1.05468 1.05932 1.06869 1.08137 1.11073 1.12348 1.13279 1.13768 1.14366 1.15401 1.18057 1.19661 1.20283 1.21957 1.22654 1.24041 1.25573 1.26010 1.27715 1.29137 1.32088 1.36607 1.41249 1.46322 1.46457 1.54802 1.64619 1.69692 1.73528 1.79926 22.29994 22.37928 22.42850 22.49447 22.51953 22.58026 22.58863 22.59607 22.63230 22.63480 22.64815 22.64974 22.67299 22.69672 22.75526 22.80193 31.49707 31.52250 41.45143 41.53270 41.56280 41.57136 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 O O O O N N 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 -0.327383 -0.427934 -0.232528 -0.309406 -0.405203 -0.412387 -0.592367 0.398277 -0.149943 0.103850 0.337920 0.232296 -0.425161 -0.375460 -0.716090 -0.703221 -0.710018 0.156733 0.310429 -0.353918 -0.270374 -0.220276 0.242594 0.262736 0.291586 0.281409 0.363262 0.304743 0.237393 0.218123 0.210493 0.268418 0.228038 0.229455 0.202585 0.269833 0.208117 0.219961 0.226448 0.218203 0.220796 0.387971 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 21 22 O O O O N N C C C C C C C C C C C C C C C C -0.327383 -0.039962 -0.232528 -0.309406 -0.041941 -0.107644 -0.087038 0.398277 0.141643 0.103850 0.337920 0.232296 -0.143752 -0.138067 -0.019057 -0.043143 -0.012107 0.156733 0.310429 -0.127470 -0.052171 0.000520 0.00000 -6.96125313e-01 4.98418072e-01 1.15211071e+00 2.27970338e+02 2.28158504e+01 2.19372075e+02 -1.37726718e+01 1.98128048e+01 1.42075340e+02 0.0004 0.0006 0.0008 2.7978 5.0414 10.4485 14.4072 28.5599 33.0159 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6699 28.4346 32.9613 44.9657 54.4338 64.4768 75.6423 97.3591 118.1791 133.8546 174.9647 183.1460 205.7170 220.2236 238.2313 250.0887 254.7484 282.6666 299.4787 310.8211 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