Gaussian 09 GINC-KIMIK2034 CBGUSER 000278642 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 280.31019999999984 0 1 AuxInfo=1/0/N:22,12,19,20,21,13,16,14,17,15,18,6,9,7,10,8,11,2,3,4,5,1/E:(3,4,5)(6,7,8,9,10,11)(12,13,14,15,16,17)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3/rA:42SiCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s5;s3;s4;s5;s2;s6;s7;s8;s9;s10;s11;s13s16;s14s17;s15s18;s12;s2;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18255.inp" -scrdir="/scratch/" chk=000278642.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000278642 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 28 12 12 12 12 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 27.9769284 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 22 22 2 3 4 5 12 23 24 6 9 7 10 8 11 13 25 14 26 15 27 16 28 17 29 18 30 22 31 19 32 20 33 21 34 19 35 20 36 21 37 38 39 40 41 42 1.887 1.8728 1.8754 1.8707 1.4885 1.1164 1.1167 1.4062 1.4036 1.4033 1.4063 1.4059 1.4041 1.3985 1.0924 1.4005 1.0934 1.3988 1.0948 1.4004 1.0935 1.3985 1.0925 1.4 1.0933 1.3349 1.0958 1.3989 1.0878 1.3971 1.088 1.3985 1.0878 1.3972 1.088 1.3989 1.0879 1.3975 1.0878 1.0883 1.0883 1.0883 1.0783 1.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 12 12 23 1 1 6 1 1 7 1 1 8 3 3 13 4 4 14 5 5 15 3 3 16 4 4 17 5 5 18 2 2 22 6 6 19 7 7 20 8 8 21 9 9 19 10 10 20 11 11 21 13 13 16 14 14 17 15 15 18 12 12 41 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 4 5 4 5 5 12 23 24 23 24 24 6 9 9 7 10 10 8 11 11 13 25 25 14 26 26 15 27 27 16 28 28 17 29 29 18 30 30 22 31 31 19 32 32 20 33 33 21 34 34 19 35 35 20 36 36 21 37 37 16 38 38 17 39 39 18 40 40 41 42 42 110.2676 107.3065 111.0383 109.4258 109.6005 109.1557 113.6196 107.7415 107.6186 110.4352 111.6554 105.3533 119.811 121.3523 118.835 121.6099 119.5797 118.8087 119.5418 121.6131 118.8355 120.6113 120.6026 118.786 120.597 120.6404 118.7626 120.5827 120.5581 118.8589 120.5753 120.6264 118.7983 120.6225 120.6253 118.7519 120.5956 120.6403 118.7641 124.2135 115.0438 120.7383 120.0479 120.0197 119.9324 120.1004 119.8814 120.0182 120.076 119.9441 119.9799 120.0972 119.8824 120.0203 120.0552 120.0083 119.9365 120.0747 119.9132 120.0121 119.8332 120.0444 120.1224 119.8157 120.1354 120.0488 119.8351 120.0615 120.1033 123.1578 123.9077 112.9346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3 3 3 4 4 4 5 5 5 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 23 23 24 24 1 1 9 9 1 1 6 6 1 1 10 10 1 1 7 7 1 1 11 11 1 1 8 8 3 3 25 25 4 4 26 26 5 5 27 27 3 3 28 28 4 4 29 29 5 5 30 30 2 2 31 31 6 6 32 32 7 7 33 33 8 8 34 34 9 9 35 35 10 10 36 36 11 11 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 20 20 20 20 21 21 21 21 12 23 24 12 23 24 12 23 24 6 9 6 9 6 9 7 10 7 10 7 10 8 11 8 11 8 11 22 31 22 31 22 31 13 25 13 25 16 28 16 28 14 26 14 26 17 29 17 29 15 27 15 27 18 30 18 30 19 32 19 32 20 33 20 33 21 34 21 34 19 35 19 35 20 36 20 36 21 37 21 37 41 42 41 42 16 38 16 38 17 39 17 39 18 40 18 40 13 38 13 38 14 39 14 39 15 40 15 40 -46.2313 76.453 -170.3884 -165.3362 -42.6519 70.5067 75.4486 -161.8671 -48.7085 -47.2849 133.1819 70.5216 -109.0116 -169.8135 10.6534 125.2755 -55.2034 5.6309 -174.848 -114.3072 65.2139 -51.1756 129.968 70.8933 -107.9631 -169.2763 11.8673 -105.8957 74.8663 132.9157 -46.3224 16.0469 -163.1911 -179.6381 0.3039 -0.0932 179.8488 179.623 -0.4456 0.0854 -179.9832 179.754 -0.1741 0.2293 -179.6988 -179.7799 0.0123 -0.2454 179.5469 -179.0942 1.0631 -0.2059 179.9513 179.0366 -0.9486 0.1724 -179.8128 0.0334 -179.9396 -179.9097 0.1173 -0.0617 179.9776 179.8678 -0.0929 0.1072 -179.8652 179.9526 -0.0198 -0.0179 179.9389 -179.9505 0.0063 0.0936 -179.9396 -179.7025 0.2643 -0.0401 179.9659 179.9453 -0.0486 -179.5639 0.4668 -0.367 179.6637 0.0357 -179.9502 -179.9913 0.0229 -0.094 179.9576 179.8666 -0.0818 0.0283 -179.9827 -179.9993 -0.0103 -0.0434 179.9424 179.9999 -0.0143 0.0781 -179.9735 -179.8887 0.0597 -0.0617 179.9493 179.9322 -0.0567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 252 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= 15576 NPrTT= 78336 LenC2= 14049 LenP2D= 44055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 8.42D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00191 0.00405 0.01056 0.01162 0.01635 0.01661 0.01684 0.01889 0.02022 0.02025 0.02041 0.02057 0.02057 0.02061 0.02062 0.02079 0.02082 0.02085 0.02090 0.02101 0.02103 0.02103 0.02106 0.02106 0.02107 0.02109 0.02110 0.02111 0.02116 0.02117 0.02122 0.02205 0.02952 0.03575 0.04290 0.05420 0.06091 0.06508 0.06892 0.09060 0.12934 0.14422 0.15407 0.15963 0.15990 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16027 0.16074 0.16196 0.19636 0.21042 0.21257 0.21443 0.21945 0.21999 0.22000 0.22000 0.22002 0.22023 0.22046 0.22271 0.23471 0.23539 0.23710 0.24659 0.24890 0.24994 0.31850 0.31952 0.33396 0.34162 0.34406 0.34429 0.34447 0.34505 0.34535 0.34700 0.35013 0.35015 0.35035 0.35044 0.35053 0.35061 0.35067 0.35071 0.35172 0.36204 0.36968 0.41377 0.41381 0.41409 0.41546 0.41567 0.41738 0.44951 0.44984 0.44999 0.45448 0.45462 0.45699 0.45738 0.45824 0.45895 0.45930 0.45950 0.47965 0.59423 RFO step: Lambda=-2.16333842D-08. 1 2 3 0.00196812 0.00000228 0.00000000 0.00000135 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.67137 3.61643 3.61872 3.61396 2.85170 2.09698 2.09096 2.69081 2.68601 2.68714 2.69094 2.69253 2.68793 2.67052 2.07553 2.67267 2.07282 2.67117 2.07202 2.67344 2.07255 2.67112 2.07513 2.67255 2.07257 2.56854 2.08095 2.67390 2.07146 2.67180 2.07146 2.67321 2.07149 2.67135 2.07143 2.67332 2.07144 2.67168 2.07156 2.07142 2.07140 2.07163 2.07104 2.07339 1.89490 1.87926 1.93461 1.91226 1.92547 1.91659 1.99311 1.84745 1.88996 1.92324 1.93265 1.87182 2.09640 2.12784 2.05894 2.11989 2.10487 2.05841 2.10922 2.11368 2.06028 2.11552 2.09277 2.07488 2.11368 2.08769 2.08182 2.11189 2.09201 2.07925 2.11330 2.08734 2.08254 2.11539 2.09455 2.07324 2.11347 2.08792 2.08180 2.19372 2.01876 2.07067 2.09410 2.09326 2.09582 2.09674 2.09115 2.09529 2.09702 2.09046 2.09571 2.09668 2.09108 2.09543 2.09452 2.09265 2.09602 2.09619 2.09121 2.09578 2.08782 2.09710 2.09826 2.08762 2.09809 2.09747 2.08752 2.09785 2.09781 2.11921 2.12415 2.03982 -0.86098 1.25783 -3.02284 -2.92993 -0.81112 1.19140 1.25659 -2.90779 -0.90527 -0.85903 2.28716 1.18895 -1.94805 -2.98220 0.16399 2.29884 -0.84860 0.24107 -2.90637 -1.87632 1.25942 -0.97815 2.16437 1.12132 -2.01934 -3.05241 0.09011 -1.98660 1.14464 2.22018 -0.93176 0.15214 -2.99980 -3.13925 -0.00294 -0.00207 3.13424 3.13869 -0.00381 0.00160 -3.14090 3.13709 -0.00792 0.00120 3.13937 -3.13855 0.00299 -0.00260 3.13893 -3.14138 0.01022 -0.00069 -3.13228 3.14014 0.00153 -0.00055 -3.13916 0.00058 3.14140 -3.13578 0.00503 0.00040 -3.14150 -3.13778 0.00350 0.00136 -3.13947 3.13302 -0.00781 0.00037 -3.14138 -3.14032 0.00111 0.00241 -3.13952 -3.13912 0.00213 0.00112 -3.13932 3.13974 -0.00070 3.13512 -0.00693 0.00416 -3.13789 0.00143 -3.14104 -3.13938 0.00133 -0.00064 3.14015 3.14126 -0.00113 -0.00078 3.14035 3.14005 -0.00200 -0.00190 3.14057 3.13985 -0.00086 -0.00074 -3.14154 3.14119 0.00039 -0.00044 -3.14158 3.14000 -0.00114 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -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 0.00000 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 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 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 -0.00001 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 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-0.00024 0.00010 -0.00005 0.00002 -0.00013 -0.00002 -0.00017 0.00019 0.00029 -0.00011 -0.00001 -0.00026 -0.00029 0.00004 0.00002 -0.00001 -0.00011 0.00012 0.00001 0.00005 0.00006 -0.00008 -0.00007 -0.00001 0.00004 -0.00008 -0.00002 0.00009 -0.00007 0.00016 -0.00001 0.00012 0.00007 0.00003 -0.00003 -0.00010 -0.00003 0.00001 0.00007 -0.00002 -0.00001 -0.00007 -0.00006 0.00002 -0.00002 0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00015 -0.00009 0.00002 0.00008 -0.00022 0.00003 -0.00006 0.00019 -0.00006 -0.00007 0.00000 -0.00001 0.00002 0.00009 -0.00004 0.00003 0.00004 -0.00005 0.00003 -0.00006 -0.00001 0.00000 0.00003 0.00004 0.00002 -0.00005 0.00004 -0.00003 0.00004 0.00013 -0.00002 0.00007 -0.00031 0.00002 0.00001 0.00010 0.00011 0.00002 0.00002 0.00001 0.00000 -0.00004 0.00003 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00035 0.00018 -0.00014 -0.00005 -0.00019 -0.00013 0.00027 0.00028 -0.00005 -0.00014 -0.00023 -0.00012 0.00005 -0.00003 -0.00001 0.00008 -0.00010 0.00002 -0.00018 0.00018 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00001 -0.00012 0.00012 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00005 0.00008 0.00081 0.00099 0.00097 0.00059 0.00077 0.00074 0.00072 0.00090 0.00087 0.00221 0.00272 0.00260 0.00310 0.00228 0.00279 -0.00084 -0.00093 -0.00133 -0.00142 -0.00098 -0.00107 0.00048 0.00056 0.00070 0.00079 0.00043 0.00051 -0.00092 -0.00094 -0.00136 -0.00138 -0.00097 -0.00099 0.00046 0.00050 -0.00003 0.00002 -0.00052 -0.00056 -0.00002 -0.00007 -0.00002 -0.00004 0.00006 0.00005 0.00003 0.00000 -0.00006 -0.00008 0.00003 0.00002 -0.00006 -0.00006 -0.00006 -0.00007 0.00002 0.00002 0.00007 0.00002 0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00004 0.00000 0.00004 0.00001 0.00004 0.00003 0.00008 0.00007 0.00002 -0.00001 0.00004 0.00001 0.00003 0.00002 0.00004 0.00002 0.00007 0.00009 0.00009 0.00011 -0.00005 -0.00005 0.00000 -0.00001 -0.00001 0.00009 -0.00004 0.00006 0.00002 -0.00005 0.00006 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00008 0.00005 -0.00005 -0.00005 0.00002 -0.00004 0.00004 3.67106 3.61645 3.61874 3.61406 2.85181 2.09700 2.09098 2.69082 2.68601 2.68710 2.69097 2.69255 2.68791 2.67052 2.07553 2.67268 2.07283 2.67116 2.07202 2.67344 2.07255 2.67110 2.07513 2.67256 2.07257 2.56853 2.08095 2.67390 2.07147 2.67178 2.07147 2.67323 2.07149 2.67136 2.07143 2.67333 2.07145 2.67167 2.07156 2.07142 2.07140 2.07164 2.07104 2.07340 1.89525 1.87943 1.93447 1.91221 1.92528 1.91646 1.99338 1.84773 1.88992 1.92310 1.93241 1.87169 2.09645 2.12780 2.05893 2.11997 2.10477 2.05844 2.10904 2.11386 2.06029 2.11553 2.09278 2.07486 2.11367 2.08766 2.08186 2.11188 2.09199 2.07926 2.11331 2.08733 2.08255 2.11538 2.09452 2.07328 2.11346 2.08791 2.08180 2.19360 2.01887 2.07067 2.09410 2.09326 2.09582 2.09674 2.09114 2.09530 2.09701 2.09047 2.09571 2.09668 2.09107 2.09544 2.09451 2.09266 2.09601 2.09620 2.09120 2.09579 2.08782 2.09711 2.09826 2.08763 2.09809 2.09746 2.08753 2.09785 2.09781 2.11918 2.12410 2.03990 -0.86017 1.25882 -3.02187 -2.92934 -0.81035 1.19214 1.25730 -2.90690 -0.90440 -0.85682 2.28988 1.19155 -1.94494 -2.97992 0.16677 2.29800 -0.84953 0.23974 -2.90779 -1.87730 1.25835 -0.97767 2.16494 1.12202 -2.01856 -3.05199 0.09062 -1.98752 1.14369 2.21883 -0.93314 0.15118 -3.00079 -3.13879 -0.00244 -0.00210 3.13425 3.13817 -0.00438 0.00158 -3.14097 3.13707 -0.00796 0.00126 3.13942 -3.13852 0.00299 -0.00266 3.13885 -3.14136 0.01023 -0.00074 -3.13234 3.14008 0.00146 -0.00053 -3.13915 0.00065 3.14142 -3.13576 0.00501 0.00037 -3.14150 -3.13780 0.00352 0.00140 -3.13947 3.13307 -0.00780 0.00041 -3.14136 -3.14024 0.00118 0.00243 -3.13953 -3.13908 0.00214 0.00116 -3.13930 3.13978 -0.00068 3.13519 -0.00684 0.00425 -3.13778 0.00138 -3.14109 -3.13939 0.00132 -0.00065 3.14024 3.14121 -0.00108 -0.00076 3.14030 3.14010 -0.00202 -0.00190 3.14057 3.13986 -0.00085 -0.00073 3.14156 3.14124 0.00034 -0.00050 -3.14156 3.13996 -0.00111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.008483 0.001968 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.504311e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 22 22 2 3 4 5 12 23 24 6 9 7 10 8 11 13 25 14 26 15 27 16 28 17 29 18 30 22 31 19 32 20 33 21 34 19 35 20 36 21 37 38 39 40 41 42 1.9428 1.9137 1.9149 1.9124 1.5091 1.1097 1.1065 1.4239 1.4214 1.422 1.424 1.4248 1.4224 1.4132 1.0983 1.4143 1.0969 1.4135 1.0965 1.4147 1.0967 1.4135 1.0981 1.4143 1.0968 1.3592 1.1012 1.415 1.0962 1.4139 1.0962 1.4146 1.0962 1.4136 1.0962 1.4147 1.0962 1.4138 1.0962 1.0961 1.0961 1.0963 1.0959 1.0972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 12 12 23 1 1 6 1 1 7 1 1 8 3 3 13 4 4 14 5 5 15 3 3 16 4 4 17 5 5 18 2 2 22 6 6 19 7 7 20 8 8 21 9 9 19 10 10 20 11 11 21 13 13 16 14 14 17 15 15 18 12 12 41 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 4 5 4 5 5 12 23 24 23 24 24 6 9 9 7 10 10 8 11 11 13 25 25 14 26 26 15 27 27 16 28 28 17 29 29 18 30 30 22 31 31 19 32 32 20 33 33 21 34 34 19 35 35 20 36 36 21 37 37 16 38 38 17 39 39 18 40 40 41 42 42 108.5699 107.6734 110.8448 109.5644 110.3211 109.8126 114.1969 105.8512 108.2869 110.1937 110.7325 107.2471 120.1148 121.9161 117.9686 121.4607 120.6001 117.9384 120.8496 121.1049 118.0455 121.2105 119.9071 118.8817 121.1048 119.6157 119.2792 121.0021 119.8634 119.132 121.0834 119.596 119.3205 121.2031 120.0089 118.788 121.0928 119.6288 119.2782 125.6909 115.6662 118.6404 119.9833 119.9349 120.0818 120.1345 119.814 120.0516 120.1502 119.7743 120.0755 120.1307 119.8101 120.0592 120.0073 119.8998 120.0928 120.1031 119.8174 120.0795 119.6233 120.1553 120.2214 119.6117 120.212 120.1763 119.6063 120.1982 120.1955 121.422 121.705 116.8731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3 3 3 4 4 4 5 5 5 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 23 23 24 24 1 1 9 9 1 1 6 6 1 1 10 10 1 1 7 7 1 1 11 11 1 1 8 8 3 3 25 25 4 4 26 26 5 5 27 27 3 3 28 28 4 4 29 29 5 5 30 30 2 2 31 31 6 6 32 32 7 7 33 33 8 8 34 34 9 9 35 35 10 10 36 36 11 11 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 20 20 20 20 21 21 21 12 23 24 12 23 24 12 23 24 6 9 6 9 6 9 7 10 7 10 7 10 8 11 8 11 8 11 22 31 22 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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|-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 0 280.31019999999984 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4.072645 3.355237 3.286810 4.591003 4.699318 3.790739 5.172206 3.318106 4.183904 2.164197 5.947395 5.698085 4.943191 6.408529 4.622205 5.252657 6.740111 5.670266 5.576525 2.699514 1.784315 0.000000 3.014913 3.192626 2.189376 3.532480 4.820972 1.098322 3.626049 5.481021 3.439834 4.619780 5.842196 3.623352 2.168583 4.742815 6.875389 3.918139 5.540993 7.167671 3.436720 5.595855 7.616444 4.974716 2.688867 4.214190 0.000000 3.040472 4.567264 2.831207 2.183296 4.246973 3.103600 1.096891 5.440934 3.500576 3.437220 4.481031 5.601110 3.932851 2.172762 6.549205 4.253248 3.919729 5.775686 4.442278 3.439325 6.694997 6.826923 4.431390 5.174333 3.265884 0.000000 3.031292 3.380252 3.504827 4.838333 2.188192 4.654290 5.809045 1.096467 3.500517 5.549471 3.440158 2.975251 5.554547 7.142261 2.170096 4.628474 6.932360 3.919396 5.545937 7.631149 3.438112 3.034172 4.413791 3.685590 5.121798 5.713548 0.000000 3.049472 4.578621 2.182421 4.314044 2.849445 3.436708 4.513718 2.990466 1.096744 5.556462 3.637604 4.680062 3.919885 5.835986 3.852118 2.173455 6.677612 4.374046 3.439543 6.798932 4.468535 5.455455 5.186204 5.275454 4.353987 3.919155 3.061711 0.000000 3.029343 3.175017 4.814962 2.190364 3.627896 5.428954 3.440644 4.798425 5.866645 1.098111 3.637895 4.621873 6.822359 3.918141 5.723841 7.177059 2.167668 4.792981 7.591900 3.436028 5.725580 5.302919 3.314501 2.655061 5.036273 4.355543 5.238031 5.844266 0.000000 3.030796 4.505593 4.362828 2.791019 2.183701 5.558022 3.495822 3.439274 4.653312 3.015677 1.096755 5.543042 6.711543 4.235122 3.918692 5.982177 3.849075 2.172581 6.894912 4.389461 3.438816 6.150610 5.114783 4.382894 5.785352 3.947981 4.354193 4.117600 3.163001 0.000000 3.226858 2.220217 3.132264 4.818710 4.265913 3.168143 5.664139 4.158135 3.993489 5.572638 5.647736 1.101192 4.041118 6.953280 5.458779 4.717852 6.878097 6.666106 4.740759 7.484785 6.590468 2.120117 2.539527 3.121400 3.109133 5.530962 3.333699 4.490264 5.370326 6.095419 0.000000 5.080064 5.468648 3.461012 5.686916 6.587434 2.178234 5.358193 7.001776 3.919354 6.926866 7.620349 5.440946 1.096171 6.358115 8.293645 3.439966 7.728860 8.823056 2.181423 7.482544 9.125544 6.661008 5.079232 6.554074 2.490711 4.580280 6.507938 5.016053 7.448162 7.640477 4.555259 0.000000 5.098615 6.367031 5.296324 3.458336 6.160853 5.362788 2.177956 7.514429 5.970345 3.916338 5.958903 7.642084 6.079462 1.096170 8.492008 6.622530 3.439765 7.150688 6.675602 2.180094 8.336906 8.844219 6.026011 6.713935 5.214490 2.495779 7.943349 6.286478 5.014311 5.063994 7.700867 6.458682 0.000000 5.088930 5.621639 5.681367 6.584556 3.459252 6.969475 7.525889 2.176823 5.288487 7.087139 3.918166 5.304829 7.766396 8.732752 1.096184 6.297893 8.357105 3.439665 7.475249 9.106941 2.181038 4.955194 6.710673 5.600866 7.523241 7.484288 2.491674 4.442704 6.679035 5.014873 5.762553 8.784145 9.518381 0.000000 5.103716 6.381344 3.457863 6.203365 5.323037 3.916090 5.993037 5.292520 2.178266 7.584946 6.102130 6.199682 3.440011 7.207913 6.038241 1.096153 8.580466 6.759571 2.179951 8.418696 6.733738 7.033419 6.744683 7.286055 5.014289 5.064128 5.057462 2.496728 8.019074 6.473805 5.593699 4.348505 7.347546 6.357997 0.000000 5.088156 5.450410 6.568037 3.461008 5.750619 6.963744 3.919050 7.061417 7.597612 2.178134 5.355904 6.950577 8.240121 3.439906 7.872781 8.784228 1.096160 6.386660 9.073313 2.181254 7.582422 7.723912 5.253428 5.032219 6.464120 5.015886 7.605198 7.632233 2.488764 4.482759 7.579335 8.720827 4.348445 8.898334 9.619157 0.000000 5.091669 6.362814 6.250889 5.271763 3.458645 7.606412 5.932470 3.919252 6.116752 5.345419 2.177976 7.071470 8.635635 6.578928 3.439855 7.354230 6.055139 1.096220 8.528108 6.637730 2.180382 7.290070 7.192480 6.082301 7.993155 6.248319 5.015615 5.230476 5.215988 2.495710 7.697205 9.656992 7.298129 4.348496 7.537573 6.441796 0.000000 5.867872 6.733078 3.954315 6.746110 6.790903 3.443215 6.342736 6.941041 3.445357 8.141975 7.734820 6.511380 2.182193 7.436915 7.973069 2.181688 9.023768 8.673629 1.096149 8.716037 8.784197 7.542807 6.714297 7.798947 4.340311 5.344817 6.493993 4.344436 8.671041 7.925158 5.626930 2.515053 7.432341 8.322167 2.514416 10.084351 9.485243 0.000000 5.869757 6.716595 6.764656 3.954858 6.755817 6.951420 3.445115 8.173822 7.651941 3.443615 6.321320 8.189318 7.957162 2.181787 9.049731 8.577588 2.182130 7.417517 8.719186 1.096137 8.721052 9.218166 6.357510 6.670720 6.546993 4.343917 8.713551 7.819868 4.339471 5.292473 8.539891 8.329432 2.514370 10.122113 9.360964 2.515263 7.392239 9.590347 0.000000 5.866602 6.804272 6.771546 6.762269 3.954178 8.179381 7.587755 3.445113 6.379875 7.020639 3.444738 6.990882 9.079165 8.522201 2.182418 7.494733 8.021186 2.181660 8.780169 8.721974 1.096261 6.829517 7.833498 6.574191 8.699486 7.709081 4.342090 5.370757 6.681693 4.343552 7.579646 10.144246 9.270215 2.515358 7.496525 8.437869 2.514589 9.664431 9.594648 0.000000 4.816224 3.545526 5.198925 6.507149 5.047080 5.556336 7.612611 4.370108 5.745163 6.945262 6.356631 2.145170 6.363550 8.880538 5.246431 6.530038 8.313491 6.991249 6.812862 9.193399 6.516770 1.095948 4.207226 3.790129 5.545990 7.622740 3.436444 5.871675 6.391623 7.060119 2.458584 6.904358 9.746505 5.171818 7.175139 8.811610 8.046116 7.627394 10.248090 7.302461 0.000000 4.223407 2.831360 5.278729 5.649333 4.263510 5.851624 6.946156 3.840777 6.004165 5.758601 5.356901 2.149139 6.959653 8.086415 4.664675 7.089496 7.089363 5.978243 7.516556 8.152135 5.683316 1.097193 3.652944 2.526152 5.702166 7.207462 3.297117 5.970997 5.007849 5.983061 3.111143 7.582537 9.064426 4.827325 7.793212 7.432663 6.941722 8.473996 9.167225 6.485084 1.868690 0.000000 0.2517096 0.2411776 0.1748682 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= 258 258 258 258 258 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 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= 15576 NPrTT= 78336 LenC2= 13971 LenP2D= 43533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 9.34D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 258 258 258 258 258 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1100.00645572163 -1100.16046321561 -0.154007493977 -1100.39988619466 -0.239422979046 -1100.39019571520 0.009690479461 -1100.41163229059 -0.021436575395 -1100.41233671738 -0.000704426786 -1100.41236839396 -0.000031676581 -1100.41237386469 -0.000005470727 -1100.41242808247 -0.000054217781 -1100.41242863612 -0.000000553654 -1100.41242852959 0.000000106532 -1100.41242874000 -0.000000210417 -1100.41242874951 -0.000000009507 -1100.41242875010 -0.000000000591 -1100.41242875018 -0.000000000079 -1100.41242875021 -0.000000000024 -1100.41242875 16 1.096125175707e+03 -6.159169707457e+03 2.168913889198e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.41481007e-01 2.77533202e-02 1.53876986e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 14 6 6 6 6 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 0.004616109 -0.001948980 0.004734978 0.009777982 -0.011370810 -0.015711446 -0.001726850 -0.005885915 -0.003770729 -0.005953280 0.003886129 -0.000121697 0.004529450 0.002986947 -0.004546753 0.004013081 0.001716594 -0.005727910 0.004144512 0.007492020 0.005041641 -0.007660555 0.007402175 -0.004774789 -0.005742584 -0.002615750 0.007546664 -0.003120158 -0.005572134 -0.004253224 0.007243438 -0.005770636 0.004074910 0.015557607 0.004463698 -0.001141313 0.006102160 0.005745734 -0.005462710 0.006497251 0.004831451 0.004890481 -0.008473434 0.002989546 -0.001842559 -0.004658870 0.001257629 0.008076184 -0.000189662 -0.008928240 -0.004418886 0.003055394 -0.006528175 0.005649069 0.001458187 0.009632639 0.003552673 0.008703519 -0.005716355 0.000900201 -0.008107823 -0.004757165 0.005020568 -0.020533777 0.001887515 -0.006837304 -0.003102454 0.000180832 0.003168160 -0.000420532 0.005755763 0.001780988 0.001582240 -0.001787501 -0.003267144 -0.001557019 0.001972685 0.000383979 0.000788561 0.000459592 0.000165688 -0.000993191 -0.002270397 -0.000310347 -0.003229376 -0.000926032 -0.001661404 0.002493934 0.000257356 -0.000649371 -0.002175126 0.003548330 0.000575798 0.003424517 0.003749243 -0.002818702 0.004360488 0.002142693 0.002833813 -0.005412681 0.001799061 -0.000802557 -0.002519969 0.001508255 0.004738329 0.000321238 -0.005256249 -0.002271558 0.001241939 -0.004229948 0.003714386 0.000690468 0.005031581 0.001939792 0.004572645 -0.002886605 0.000564837 -0.004081908 -0.002529240 0.002812394 -0.006068505 0.012552121 -0.002051429 0.000553034 -0.014269456 0.000276300 0.020533777 0.005375219 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1100.42301191790 -1100.42321811695 -0.000206199049 -1100.42321793333 0.000000183625 -1100.42332259466 -0.000104661333 -1100.42332160962 0.000000985046 -1100.42332341630 -0.000001806686 -1100.42332349146 -0.000000075155 -1100.42332352519 -0.000000033733 -1100.42332352608 -0.000000000889 -1100.42332352623 -0.000000000156 -1100.42332352627 -0.000000000032 -1100.42332353 11 1.094957082762e+03 -6.093294940168e+03 2.136596815163e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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= 36046 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V -65.444773 -9.908822 -9.908541 -9.907959 -9.907727 -9.907578 -9.907250 -9.906418 -9.906229 -9.905831 -9.904828 -9.904801 -9.904110 -9.903609 -9.903525 -9.902345 -9.902185 -9.898727 -9.898564 -9.896234 -9.887199 -9.884227 -5.065958 -3.476394 -3.476298 -3.476153 -0.773090 -0.770642 -0.767925 -0.706391 -0.678692 -0.673629 -0.673067 -0.669938 -0.667307 -0.665633 -0.611476 -0.549531 -0.543325 -0.542192 -0.537735 -0.533139 -0.531309 -0.494019 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74954 1.22053 0.89699 1.08263 0.81592 0.26390 1.97406 1.97415 1.97434 0.00991 0.00991 0.01006 0.45177 0.45172 0.44668 0.07828 0.07371 0.16154 1.17421 0.81426 0.70174 0.82247 0.89529 0.89290 0.92052 0.17599 0.18706 0.25469 1.17440 0.81396 0.72815 0.65255 0.80808 0.92551 0.85927 0.10914 0.09969 0.02012 1.17440 0.81396 0.72814 0.64996 0.91192 0.87544 0.80482 0.10103 0.01852 0.10314 1.17440 0.81396 0.72843 0.64593 0.91983 0.85836 0.81619 -0.01770 0.07076 0.15610 1.17441 0.81400 0.75233 0.55862 0.82228 0.89880 0.88056 0.19762 -0.01272 0.23218 1.17442 0.81401 0.75506 0.55870 0.88488 0.90064 0.81279 -0.00403 0.21061 0.20173 1.17442 0.81396 0.75372 0.56473 0.90674 0.87696 0.81656 -0.00641 0.21931 0.19444 1.17443 0.81401 0.75499 0.56059 0.82298 0.90792 0.86732 0.22238 0.05944 0.12281 1.17441 0.81399 0.75247 0.55937 0.90148 0.87885 0.82068 0.09995 0.08230 0.22939 1.17442 0.81401 0.75477 0.56231 0.93875 0.85591 0.80401 0.18001 0.10962 0.13032 1.17450 0.81412 0.76078 0.44655 0.89072 0.91196 0.75926 -0.02384 0.05583 0.18922 1.17442 0.81412 0.75430 0.52994 0.82576 0.90764 0.86922 0.19986 0.09171 0.07953 1.17442 0.81412 0.75462 0.52710 0.90321 0.87765 0.82108 0.12868 0.03957 0.19733 1.17442 0.81411 0.75413 0.52907 0.93131 0.85905 0.81284 0.16430 0.06861 0.14169 1.17442 0.81412 0.75488 0.52603 0.82061 0.90032 0.88099 0.16923 0.01727 0.17842 1.17442 0.81411 0.75409 0.53075 0.88905 0.89439 0.81912 0.01377 0.18302 0.17534 1.17442 0.81412 0.75448 0.52509 0.90935 0.87240 0.82095 -0.03482 0.19395 0.20675 1.17443 0.81415 0.75597 0.54093 0.81422 0.91952 0.86482 0.13563 0.14373 0.07147 1.17443 0.81415 0.75595 0.54098 0.90615 0.88144 0.81100 0.13610 0.07561 0.13936 1.17443 0.81415 0.75588 0.54169 0.92259 0.85987 0.81606 0.06508 0.10359 0.18368 1.17444 0.81428 0.75178 0.59061 0.90422 0.92594 0.78114 0.15178 0.23947 0.26907 0.50361 0.26057 0.50674 0.25291 0.51764 0.25134 0.51542 0.23275 0.51574 0.23645 0.51534 0.23140 0.51769 0.25609 0.51562 0.23280 0.51491 0.25530 0.51615 0.25579 0.51605 0.25610 0.51633 0.25499 0.51602 0.25581 0.51618 0.25608 0.51617 0.25700 0.51596 0.25523 0.51598 0.25528 0.51613 0.25605 0.51303 0.27370 0.51261 0.26888 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 Si C C C C 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 1.354355 -0.839130 -0.190860 -0.181349 -0.166244 -0.318075 -0.308813 -0.314408 -0.306870 -0.312895 -0.324131 0.020898 -0.246508 -0.237782 -0.249535 -0.236303 -0.248064 -0.236704 -0.234881 -0.235178 -0.237007 -0.602727 0.235822 0.240351 0.231019 0.251831 0.247819 0.253262 0.226222 0.251581 0.229796 0.228063 0.227851 0.228680 0.228177 0.227744 0.226832 0.228811 0.228742 0.227822 0.213273 0.218511 0.00000 1.86190209e-01 7.62008426e-03 1.92212403e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4732 0.0194 0.4886 0.6805 -127.1336 -124.5693 -137.3274 -0.1785 -2.7482 1.5506 2.5432 5.1075 -7.6506 -0.1785 -2.7482 1.5506 5.0576 24.5671 41.8725 28.5448 -16.9287 25.5040 -1.0781 -1.8492 17.4175 5.6379 -3808.7116 -3705.9103 -2025.4611 -24.2179 104.3889 80.1278 106.7476 43.4678 73.9847 -1270.7444 -991.8722 -891.7532 -47.6655 -57.3315 45.9032 0 -1100.4233235 8.401E-9 9.647E-6 1.8907908,3.797274,-5.6880647,-0.1327218,-2.0432293,1.1528095 C01 [X(C21H20Si1)] 0.1861902 0.0076201 0.1922124 @ 0.000004437 0.000009788 -0.000067513 0.000016918 -0.000011264 0.000046195 -0.000019227 0.000002653 0.000012598 0.000015519 0.000007442 0.000013452 0.000003774 -0.000017719 0.000020359 -0.000006876 0.000007140 -0.000002211 -0.000005510 -0.000007870 0.000008112 -0.000005116 0.000003529 -0.000000731 0.000014036 0.000000686 0.000007909 0.000004149 -0.000005385 -0.000001169 -0.000006468 0.000004715 -0.000003337 0.000005065 0.000007759 -0.000013658 -0.000002623 -0.000001209 -0.000004531 -0.000001834 0.000000371 -0.000000005 0.000002081 0.000002709 -0.000005810 0.000001530 -0.000002101 -0.000002140 -0.000002931 0.000001275 0.000000887 -0.000002512 0.000004056 0.000005557 -0.000004040 -0.000000688 -0.000002630 0.000001509 0.000009134 0.000000695 0.000005308 -0.000006226 -0.000003315 -0.000021159 -0.000011895 -0.000010679 -0.000003542 -0.000000601 -0.000009061 -0.000003379 -0.000003164 -0.000000801 -0.000002474 0.000000942 -0.000002269 -0.000003797 0.000003631 -0.000001506 0.000001175 -0.000001847 -0.000003955 -0.000002422 -0.000000475 -0.000002989 0.000001032 0.000000980 0.000004411 0.000002315 0.000000442 -0.000000098 -0.000005800 -0.000000730 0.000001122 -0.000002012 0.000001780 -0.000001167 0.000000408 0.000003798 0.000003023 -0.000000505 -0.000002436 0.000000132 -0.000002789 0.000000485 -0.000001029 0.000003662 0.000000826 0.000003420 0.000001019 0.000000167 0.000001391 -0.000002502 0.000001974 -0.000001128 0.000001226 0.000000593 0.000005842 -0.000000361 -0.000000535 0.000001797 0.000010420 0.000005368 0.000001830 0.000012291 -0.000008103 0.000002997 280.31019999999984 AuxInfo=1/0/N:22,12,19,20,21,13,16,14,17,15,18,6,9,7,10,8,11,2,3,4,5,1/E:(3,4,5)(6,7,8,9,10,11)(12,13,14,15,16,17)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3/rA:42SiCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s5;s3;s4;s5;s2;s6;s7;s8;s9;s10;s11;s13s16;s14s17;s15s18;s12;s2;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000278642 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C21H20Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.31019999999984 0 1 AuxInfo=1/0/N:22,12,19,20,21,13,16,14,17,15,18,6,9,7,10,8,11,2,3,4,5,1/E:(3,4,5)(6,7,8,9,10,11)(12,13,14,15,16,17)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3/rA:42SiCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s5;s3;s4;s5;s2;s6;s7;s8;s9;s10;s11;s13s16;s14s17;s15s18;s12;s2;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19084.inp" -scrdir="/scratch/" chk=000278642-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278642 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 28 12 12 12 12 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 27.9769284 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000196 0.000046 0.078401 0.026744 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.372731e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1761.3177161109 268 620 268 80 80 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 0 280.31019999999984 AuxInfo=1/0/N:22,12,19,20,21,13,16,14,17,15,18,6,9,7,10,8,11,2,3,4,5,1/E:(3,4,5)(6,7,8,9,10,11)(12,13,14,15,16,17)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3/rA:42SiCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s5;s3;s4;s5;s2;s6;s7;s8;s9;s10;s11;s13s16;s14s17;s15s18;s12;s2;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.942806 0.000000 1.913732 3.131286 0.000000 1.914946 3.114555 3.127900 0.000000 1.912427 3.174285 3.140343 3.131607 0.000000 2.902473 3.533790 1.423915 3.715594 4.464822 0.000000 2.920854 4.292828 3.369178 1.421976 4.116593 3.714903 0.000000 2.912398 3.664682 3.708095 4.468795 1.424826 5.015760 5.443413 0.000000 2.925544 4.306890 1.421374 4.153045 3.389239 2.438488 4.224148 3.656630 0.000000 2.910486 3.515658 4.451450 1.423986 3.768204 4.987513 2.438677 5.091465 5.497755 0.000000 2.913958 4.289463 4.191407 3.350246 1.422394 5.511083 4.194080 2.441126 4.322595 3.708238 0.000000 2.907759 1.509052 3.461908 4.473367 3.752041 3.778672 5.539765 3.676826 4.385073 5.004052 5.077138 0.000000 4.232582 4.865113 2.471850 5.006224 5.603493 1.413180 4.754920 5.997903 2.823197 6.322235 6.632339 4.861407 0.000000 4.245720 5.439202 4.763845 2.469864 5.314730 4.961888 1.414317 6.698337 5.575515 2.820181 5.133341 6.782979 5.895757 0.000000 4.238080 4.985648 5.010128 5.594452 2.470403 6.358652 6.530278 1.413521 4.722459 6.078859 2.821998 4.942954 7.259727 7.695834 0.000000 4.248628 5.454522 2.469434 5.339931 4.788814 2.819952 5.163355 4.915391 1.414726 6.733517 5.681076 5.348010 2.444967 6.421879 5.876301 0.000000 4.238830 4.847446 5.583815 2.472097 5.049699 5.976471 2.822903 6.415307 6.595521 1.413497 4.744938 6.351315 7.222062 2.444757 7.316326 7.743834 0.000000 4.240080 5.463216 5.378540 4.748557 2.470025 6.757190 5.531172 2.823046 5.255709 4.977562 1.414254 6.059804 7.793000 6.378949 2.444591 6.530894 5.905454 0.000000 4.771741 5.688018 2.858166 5.698363 5.738867 2.449041 5.393365 5.958550 2.451031 7.090329 6.706730 5.553120 1.414967 6.567260 7.055277 1.413621 8.022584 7.698347 0.000000 4.773623 5.671470 5.714686 2.858722 5.707214 5.968807 2.450925 7.119781 6.631111 2.449345 5.371771 7.133850 7.041768 1.413853 8.045705 7.612822 1.414658 6.548168 7.799013 0.000000 4.770342 5.755123 5.722184 5.712856 2.857917 7.123832 6.571049 2.451080 5.428790 6.035521 2.450432 6.007597 8.071671 7.562545 1.414604 6.620089 7.101982 1.413794 7.856138 7.802593 0.000000 3.941968 2.553037 4.632678 5.536116 4.257653 5.073147 6.711818 3.810125 5.347134 5.886478 5.526966 1.359212 6.073601 7.935572 4.814842 6.305457 7.248565 6.264958 6.628968 8.172196 5.966685 0.000000 2.486681 1.109673 3.375061 3.127183 4.075486 3.352808 4.126614 4.707316 4.720342 3.485775 5.089289 2.159793 4.664533 5.145719 6.052768 5.729844 4.645682 6.355983 5.710498 5.366155 6.769164 3.302031 0.000000 2.519493 1.106486 4.072645 3.355237 3.286810 4.591003 4.699318 3.790738 5.172205 3.318106 4.183904 2.164196 5.947395 5.698085 4.943190 6.408529 4.622205 5.252656 6.740111 5.670267 5.576525 2.699513 1.784315 0.000000 3.014913 3.192627 2.189377 3.532480 4.820973 1.098323 3.626049 5.481021 3.439835 4.619780 5.842197 3.623352 2.168583 4.742814 6.875389 3.918140 5.540992 7.167671 3.436720 5.595854 7.616444 4.974716 2.688867 4.214190 0.000000 3.040472 4.567264 2.831207 2.183296 4.246973 3.103600 1.096891 5.440934 3.500576 3.437220 4.481031 5.601110 3.932851 2.172761 6.549205 4.253248 3.919729 5.775687 4.442278 3.439325 6.694997 6.826923 4.431390 5.174333 3.265884 0.000000 3.031292 3.380252 3.504827 4.838332 2.188192 4.654290 5.809045 1.096466 3.500516 5.549471 3.440158 2.975251 5.554548 7.142260 2.170095 4.628474 6.932359 3.919395 5.545936 7.631148 3.438112 3.034172 4.413791 3.685589 5.121799 5.713547 0.000000 3.049472 4.578622 2.182421 4.314044 2.849446 3.436707 4.513718 2.990466 1.096743 5.556462 3.637605 4.680063 3.919885 5.835986 3.852118 2.173455 6.677612 4.374046 3.439543 6.798932 4.468536 5.455455 5.186205 5.275454 4.353987 3.919156 3.061711 0.000000 3.029343 3.175016 4.814962 2.190365 3.627896 5.428955 3.440644 4.798425 5.866644 1.098111 3.637894 4.621872 6.822360 3.918141 5.723841 7.177060 2.167668 4.792980 7.591900 3.436029 5.725580 5.302918 3.314501 2.655061 5.036273 4.355543 5.238031 5.844266 0.000000 3.030796 4.505594 4.362828 2.791018 2.183701 5.558022 3.495822 3.439274 4.653312 3.015677 1.096754 5.543042 6.711544 4.235122 3.918692 5.982177 3.849075 2.172581 6.894912 4.389461 3.438816 6.150610 5.114784 4.382894 5.785352 3.947981 4.354193 4.117601 3.163001 0.000000 3.226858 2.220217 3.132265 4.818710 4.265914 3.168143 5.664139 4.158134 3.993489 5.572638 5.647737 1.101192 4.041119 6.953280 5.458779 4.717852 6.878096 6.666106 4.740759 7.484785 6.590468 2.120117 2.539527 3.121399 3.109134 5.530962 3.333699 4.490264 5.370326 6.095419 0.000000 5.080064 5.468649 3.461011 5.686915 6.587434 2.178234 5.358192 7.001775 3.919354 6.926866 7.620349 5.440946 1.096171 6.358114 8.293644 3.439966 7.728859 8.823056 2.181422 7.482544 9.125544 6.661009 5.079232 6.554073 2.490711 4.580279 6.507938 5.016053 7.448162 7.640476 4.555259 0.000000 5.098615 6.367031 5.296324 3.458337 6.160853 5.362789 2.177956 7.514429 5.970345 3.916338 5.958903 7.642084 6.079462 1.096171 8.492008 6.622531 3.439765 7.150688 6.675602 2.180093 8.336906 8.844219 6.026011 6.713936 5.214490 2.495779 7.943348 6.286479 5.014311 5.063995 7.700867 6.458681 0.000000 5.088931 5.621639 5.681368 6.584556 3.459253 6.969475 7.525890 2.176823 5.288486 7.087140 3.918167 5.304830 7.766396 8.732752 1.096184 6.297893 8.357105 3.439666 7.475249 9.106941 2.181038 4.955193 6.710674 5.600866 7.523242 7.484289 2.491674 4.442704 6.679035 5.014874 5.762553 8.784145 9.518381 0.000000 5.103715 6.381343 3.457862 6.203364 5.323036 3.916089 5.993037 5.292519 2.178266 7.584945 6.102130 6.199682 3.440011 7.207912 6.038241 1.096152 8.580465 6.759570 2.179951 8.418695 6.733738 7.033419 6.744683 7.286054 5.014289 5.064128 5.057462 2.496727 8.019073 6.473804 5.593699 4.348505 7.347546 6.357997 0.000000 5.088157 5.450411 6.568037 3.461009 5.750620 6.963745 3.919050 7.061417 7.597613 2.178134 5.355904 6.950577 8.240122 3.439907 7.872781 8.784229 1.096161 6.386660 9.073313 2.181254 7.582423 7.723912 5.253429 5.032219 6.464120 5.015886 7.605198 7.632234 2.488765 4.482759 7.579336 8.720827 4.348446 8.898335 9.619157 0.000000 5.091669 6.362814 6.250889 5.271762 3.458645 7.606412 5.932470 3.919252 6.116751 5.345419 2.177975 7.071470 8.635635 6.578928 3.439855 7.354230 6.055138 1.096220 8.528109 6.637730 2.180382 7.290069 7.192480 6.082301 7.993155 6.248319 5.015614 5.230476 5.215988 2.495710 7.697204 9.656992 7.298129 4.348496 7.537573 6.441796 0.000000 5.867872 6.733078 3.954315 6.746110 6.790903 3.443215 6.342736 6.941041 3.445357 8.141975 7.734820 6.511380 2.182192 7.436914 7.973069 2.181687 9.023767 8.673628 1.096149 8.716037 8.784197 7.542807 6.714297 7.798947 4.340311 5.344817 6.493993 4.344435 8.671041 7.925158 5.626930 2.515053 7.432341 8.322167 2.514416 10.084351 9.485242 0.000000 5.869757 6.716595 6.764656 3.954859 6.755816 6.951420 3.445115 8.173821 7.651941 3.443614 6.321319 8.189317 7.957163 2.181788 9.049730 8.577589 2.182129 7.417516 8.719186 1.096137 8.721052 9.218165 6.357510 6.670720 6.546993 4.343917 8.713550 7.819868 4.339471 5.292473 8.539891 8.329432 2.514370 10.122113 9.360964 2.515262 7.392239 9.590347 0.000000 5.866602 6.804272 6.771546 6.762269 3.954178 8.179381 7.587755 3.445114 6.379875 7.020640 3.444739 6.990882 9.079165 8.522201 2.182418 7.494733 8.021186 2.181660 8.780170 8.721974 1.096261 6.829516 7.833498 6.574190 8.699486 7.709081 4.342090 5.370757 6.681693 4.343552 7.579646 10.144246 9.270216 2.515358 7.496525 8.437870 2.514589 9.664431 9.594648 0.000000 4.816223 3.545526 5.198926 6.507149 5.047080 5.556336 7.612611 4.370108 5.745162 6.945262 6.356631 2.145170 6.363550 8.880538 5.246431 6.530038 8.313490 6.991248 6.812862 9.193399 6.516770 1.095948 4.207225 3.790128 5.545990 7.622740 3.436445 5.871675 6.391623 7.060119 2.458584 6.904358 9.746505 5.171818 7.175139 8.811610 8.046115 7.627394 10.248089 7.302461 0.000000 4.223407 2.831360 5.278730 5.649333 4.263511 5.851624 6.946156 3.840777 6.004164 5.758600 5.356901 2.149139 6.959653 8.086415 4.664675 7.089496 7.089363 5.978243 7.516555 8.152135 5.683316 1.097193 3.652943 2.526152 5.702166 7.207462 3.297117 5.970997 5.007848 5.983061 3.111143 7.582537 9.064426 4.827325 7.793212 7.432664 6.941722 8.473996 9.167225 6.485084 1.868690 0.000000 C21H20Si 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 0 280.31019999999984 AuxInfo=1/0/N:22,12,19,20,21,13,16,14,17,15,18,6,9,7,10,8,11,2,3,4,5,1/E:(3,4,5)(6,7,8,9,10,11)(12,13,14,15,16,17)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3/rA:42SiCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s5;s3;s4;s5;s2;s6;s7;s8;s9;s10;s11;s13s16;s14s17;s15s18;s12;s2;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2517096 0.2411777 0.1748682 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= 15576 NPrTT= 78336 LenC2= 13971 LenP2D= 43533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 9.34D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 257 258 258 258 258 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1100.04074245058 -1100.17791110994 -0.137168659365 -1100.39948607366 -0.221574963721 -1100.39373031434 0.005755759326 -1100.42234265103 -0.028612336695 -1100.42330842360 -0.000965772569 -1100.42334080977 -0.000032386170 -1100.42334726677 -0.000006457000 -1100.42334868707 -0.000001420296 -1100.42334899188 -0.000000304810 -1100.42334901308 -0.000000021207 -1100.42334925154 -0.000000238459 -1100.42334926308 -0.000000011533 -1100.42334926387 -0.000000000793 -1100.42334926407 -0.000000000201 -1100.42334926407 -0.000000000005 -1100.42334926 16 1.094957003605e+03 -6.093294893690e+03 2.136596824710e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645267. IVT= 237766 IEndB= 237766 NGot= 939524096 MDV= 289611250 LenX= 289611250 LenY= 289538985 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= 36046 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659419897. 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= 36046 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= 1.50D-14 1.00D-09 XBig12= 4.82D+02 6.96D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 9.65D+01 1.36D+00. 126 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 4.64D-01 5.47D-02. 126 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 9.51D-05 6.26D-04. 88 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 3.68D-08 1.88D-05. 11 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 5.08D-12 1.80D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 1.97D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 606 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.992 -2.186 260.000 1.379 -4.622 196.353 490.875 -9.170 471.108 -2.980 -12.771 363.430 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4897.800S 2018-03-25T07:44:14.000+02:00 -65.44478 -9.90881 -9.90854 -9.90795 -9.90774 -9.90757 -9.90726 -9.90641 -9.90623 -9.90584 -9.90482 -9.90481 -9.90410 -9.90361 -9.90353 -9.90235 -9.90218 -9.89873 -9.89856 -9.89624 -9.88720 -9.88422 -5.06596 -3.47640 -3.47630 -3.47616 -0.77309 -0.77065 -0.76792 -0.70639 -0.67869 -0.67363 -0.67307 -0.66994 -0.66730 -0.66563 -0.61147 -0.54953 -0.54332 -0.54219 -0.53773 -0.53314 -0.53131 -0.49402 -0.47838 -0.46017 -0.45829 -0.42756 -0.40989 -0.40190 -0.40017 -0.39677 -0.39569 -0.39418 -0.38890 -0.37479 -0.37183 -0.37089 -0.36838 -0.35375 -0.34800 -0.33776 -0.32686 -0.32366 -0.32079 -0.31833 -0.30023 -0.29905 -0.29887 -0.29534 -0.28446 -0.26193 -0.26017 -0.22960 -0.22741 -0.22678 -0.22584 -0.22325 -0.22184 -0.20496 -0.04989 -0.04673 -0.04403 -0.04186 -0.03529 -0.03268 -0.01737 0.06250 0.06667 0.06879 0.07348 0.09213 0.09568 0.10899 0.11615 0.11915 0.12125 0.12634 0.12888 0.13177 0.13466 0.13711 0.14224 0.14259 0.14343 0.14552 0.14867 0.15921 0.16091 0.16228 0.17217 0.17868 0.18471 0.20291 0.20784 0.21931 0.22174 0.22460 0.22530 0.23554 0.24068 0.24230 0.25384 0.25650 0.26124 0.26524 0.27216 0.27664 0.27946 0.28270 0.28701 0.29257 0.29638 0.30574 0.30921 0.31367 0.32294 0.32949 0.33826 0.34442 0.35270 0.35451 0.35716 0.36350 0.36534 0.36862 0.37244 0.37422 0.37830 0.38670 0.38872 0.39312 0.39592 0.40093 0.40310 0.40665 0.40950 0.42206 0.42355 0.42572 0.43143 0.43631 0.43878 0.44373 0.44756 0.44943 0.45730 0.46145 0.47608 0.48427 0.49122 0.50888 0.51851 0.52348 0.52989 0.53871 0.55125 0.56784 0.57123 0.57689 0.58972 0.59489 0.60630 0.61488 0.61675 0.62136 0.62886 0.63947 0.65051 0.65309 0.65832 0.67488 0.68956 0.70456 0.71174 0.72711 0.73734 0.74579 0.77428 0.79348 0.80442 0.84589 0.86490 0.88532 0.90073 0.90606 0.91089 0.91443 0.92718 0.94166 0.94309 0.94867 0.97193 0.97614 0.99126 1.01152 1.02057 1.02741 1.04510 1.04703 1.05397 1.07378 1.09059 1.11625 1.13113 1.13296 1.13768 1.18034 1.18742 1.19262 1.20539 1.26072 1.27795 1.29254 1.29942 1.33798 1.35835 1.38536 1.39280 1.49684 1.51319 1.51448 5.13860 5.17754 5.22186 5.72873 22.34352 22.35632 22.36655 22.43633 22.54840 22.54986 22.55548 22.56170 22.56563 22.58039 22.63790 22.65720 22.66092 22.66638 22.68202 22.68487 22.68975 22.70603 22.78107 22.78378 22.78981 143.10917 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 Si C C C C 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 1.355356 -0.839492 -0.191114 -0.181485 -0.166582 -0.318050 -0.308858 -0.314238 -0.306802 -0.313064 -0.324264 0.020908 -0.246486 -0.237796 -0.249648 -0.236381 -0.247989 -0.236660 -0.234865 -0.235159 -0.236971 -0.602608 0.235891 0.240358 0.231022 0.251805 0.247797 0.253229 0.226258 0.251633 0.229795 0.228066 0.227855 0.228733 0.228220 0.227714 0.226796 0.228808 0.228742 0.227793 0.213244 0.218488 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 Si C C C C C C C C C C C C C C C C C C C C C 1.355356 -0.363243 -0.191114 -0.181485 -0.166582 -0.087028 -0.057053 -0.066441 -0.053572 -0.086805 -0.072631 0.250703 -0.018420 -0.009941 -0.020915 -0.008160 -0.020276 -0.009864 -0.006057 -0.006417 -0.009178 -0.170876 0.00000 -1.54280309e-01 7.63380983e-02 -2.04911146e-01 2.70992225e+02 -2.18573722e+00 2.60000280e+02 1.37875051e+00 -4.62246794e+00 1.96352943e+02 -4.2423 0.0014 0.0015 0.0016 5.5867 6.6352 14.6602 21.7623 34.1225 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 13.8301 21.6805 34.0350 42.4775 47.5667 49.2991 60.4959 71.7735 97.2499 120.6003 169.2494 183.2853 202.6596 221.2262 231.4897 242.1629 251.7894 329.5517 391.0201 391.4295 395.0776 400.8159 436.3910 447.0654 480.4659 492.3948 505.5669 585.4931 615.5854 615.8089 616.0784 666.2086 689.5861 691.5872 705.7439 707.6745 708.7166 731.1771 746.7392 751.5420 755.5169 810.3145 860.9260 862.2182 867.7360 925.5160 927.3575 929.1521 932.0419 932.8879 980.7635 982.2386 985.9354 987.5901 987.7823 988.0418 999.2737 999.8361 1001.1779 1004.5951 1022.2587 1023.0788 1023.6918 1054.2436 1073.9172 1076.3078 1077.2248 1096.8347 1102.2268 1104.3063 1172.7068 1173.2291 1173.3764 1173.7670 1195.1652 1198.7576 1201.6978 1203.2818 1294.5146 1308.3877 1312.7400 1316.1886 1363.1123 1364.5003 1364.9148 1411.5753 1417.6745 1419.6940 1419.9844 1438.1061 1469.5234 1470.8598 1471.5109 1575.2489 1576.5820 1576.9896 1596.7659 1596.8636 1597.1084 1646.0238 2972.9729 3044.5469 3082.1378 3096.0012 3104.9198 3106.8836 3116.4825 3117.9498 3119.2377 3121.9037 3129.4335 3130.0232 3133.1376 3141.2670 3141.7674 3142.8846 3158.5242 3158.7824 3159.3847 3194.6941 3.7863 3.7840 3.9972 3.9121 5.0186 4.4224 4.5988 3.9022 2.5550 3.4733 4.5659 3.5592 4.1877 5.7838 3.9489 4.9837 4.0307 3.4672 2.7642 2.7652 2.8013 2.1312 5.5624 4.6606 3.2256 4.4981 4.7115 2.5496 6.4462 6.4359 6.1782 4.6270 5.6697 5.9029 1.7670 1.8589 1.9006 2.2443 1.6548 1.7735 2.0550 1.7215 1.2479 1.2474 1.2447 1.3644 1.3758 1.3851 1.4070 1.6860 1.4179 1.4133 1.6529 5.2710 4.9927 4.3532 1.3144 1.3083 1.3061 1.1236 3.1556 2.9540 2.9881 1.3999 1.7296 1.7117 1.6937 2.6081 2.8047 2.8135 1.2339 1.0570 1.0599 1.1714 1.1721 1.1303 1.1347 1.3510 1.2113 1.4547 1.4375 1.4633 4.4373 4.8574 4.7953 1.1291 2.1330 2.1347 2.1366 1.1543 2.0273 2.0198 1.9990 5.4408 5.5198 5.5507 5.7404 5.8122 5.8155 4.5132 1.0598 1.0979 1.0650 1.0875 1.0876 1.0875 1.0845 1.0858 1.0857 1.0872 1.0908 1.0909 1.0920 1.0957 1.0957 1.0962 1.1016 1.1015 1.1015 1.1146 0.0004 0.0010 0.0027 0.0042 0.0067 0.0063 0.0099 0.0118 0.0142 0.0298 0.0771 0.0704 0.1013 0.1668 0.1247 0.1722 0.1506 0.2219 0.2490 0.2496 0.2576 0.2017 0.6241 0.5488 0.4387 0.6425 0.7095 0.5149 1.4392 1.4380 1.3816 1.2100 1.5885 1.6635 0.5185 0.5485 0.5625 0.7069 0.5437 0.5902 0.6911 0.6660 0.5450 0.5464 0.5522 0.6886 0.6971 0.7045 0.7202 0.8645 0.8036 0.8034 0.9466 3.0290 2.8702 2.5038 0.7733 0.7706 0.7713 0.6681 1.9429 1.8217 1.8450 0.9167 1.1752 1.1683 1.1580 1.8487 2.0076 2.0215 0.9998 0.8572 0.8598 0.9509 0.9865 0.9570 0.9654 1.1525 1.1959 1.4673 1.4596 1.4935 4.8578 5.3285 5.2635 1.3256 2.5258 2.5350 2.5383 1.4066 2.5794 2.5745 2.5503 7.9545 8.0836 8.1331 8.6233 8.7323 8.7400 7.2045 5.5190 5.9957 5.9606 6.1416 6.1778 6.1848 6.2057 6.2192 6.2239 6.2432 6.2942 6.2969 6.3161 6.3704 6.3722 6.3798 6.4748 6.4754 6.4777 6.7022 0.0389 0.0352 0.0126 0.0275 0.0223 0.0257 0.1319 0.0781 0.1251 0.4510 1.3221 0.9096 2.2529 0.7708 1.0574 0.8425 1.4604 1.8806 0.1723 0.1119 0.3231 6.2476 13.2233 8.2262 22.0522 49.3191 66.9050 76.0167 0.6545 0.7313 2.3986 8.1432 6.9098 12.4032 84.3336 37.0079 37.7391 40.0442 35.1739 25.9483 16.1693 49.3044 0.0849 0.3201 0.1678 5.0973 43.7688 29.1055 7.4320 8.5127 0.1028 0.1054 0.3956 2.0118 1.4115 0.8599 0.0284 0.0996 0.1884 11.2668 0.8270 4.0322 4.4531 26.5993 2.2545 1.2012 3.7959 9.2639 39.1228 49.7935 22.9312 0.6514 0.8622 20.5971 4.3340 4.9148 2.9624 2.9131 0.0607 6.3090 4.0831 4.1485 0.9386 2.5220 2.7106 7.6852 16.3231 15.6924 15.9861 15.2998 2.6815 8.9911 11.7063 0.3118 0.3452 0.7862 0.0996 0.0560 0.1114 29.9029 15.7707 7.4867 16.6513 10.6573 9.6168 9.7221 0.9056 0.7418 0.7002 0.1724 6.4541 6.2316 9.4556 39.8381 39.5155 35.6817 51.2817 45.0516 18.3862 27.1488 14 6 6 6 6 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 0.01 -0.01 -0.01 0.02 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.02 -0.01 -0.01 -0.01 -0.14 -0.01 -0.11 -0.01 -0.01 0.03 -0.03 -0.10 0.08 0.15 -0.01 0.10 0.01 -0.01 0.02 0.00 0.08 -0.13 0.01 0.06 -0.02 -0.13 0.00 -0.10 -0.02 -0.01 0.04 -0.04 -0.10 0.06 0.17 -0.01 0.12 0.01 -0.01 0.04 -0.02 0.08 -0.15 0.02 0.00 0.02 0.00 -0.02 0.05 -0.04 -0.01 -0.05 0.03 0.12 0.01 0.00 -0.03 -0.01 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