Gaussian 09 GINC-KIMIK2034 CBGUSER 000091320 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.2120999999999 0 1 AuxInfo=1/0/N:14,15,16,10,11,12,13,6,7,8,9,5,2,3,4,1/E:(1,2,3)(5,6,7)(9,10,11)(13,14,15)/rA:44SiOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s2;s3;s4;s6;s7;s8;s9;s11;s12;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11623.inp" -scrdir="/scratch/" chk=000091320.chk nprocshared=4 mem=7GB #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 000091320 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 28 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 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 2 3 4 5 7 8 9 6 17 18 10 19 20 11 21 22 12 23 24 13 25 26 27 28 29 14 30 31 15 32 33 16 34 35 36 37 38 39 40 41 42 43 44 1.678 1.677 1.6776 1.8788 1.4208 1.4204 1.4203 1.5314 1.0966 1.0964 1.5215 1.097 1.0969 1.5209 1.0976 1.0975 1.5209 1.0975 1.0972 1.521 1.0973 1.0975 1.0947 1.0946 1.0945 1.5181 1.0966 1.0966 1.5182 1.0966 1.0966 1.518 1.0966 1.0967 1.0947 1.0946 1.0944 1.0947 1.0946 1.0945 1.0946 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 2 3 3 4 1 1 1 1 1 1 6 6 17 5 5 5 10 10 19 2 2 2 11 11 21 3 3 3 12 12 23 4 4 4 13 13 25 6 6 6 27 27 28 7 7 7 14 14 30 8 8 8 15 15 32 9 9 9 16 16 34 11 11 11 36 36 37 12 12 12 39 39 40 13 13 13 42 42 43 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 4 5 4 5 5 7 8 9 6 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 27 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 16 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 109.3121 108.6683 109.3046 108.9371 110.5864 110.0003 119.3705 119.5803 119.5096 115.3735 108.3011 108.1591 109.1433 109.236 106.2399 111.4491 110.3138 110.2416 108.7999 109.0349 106.8768 108.8586 110.1344 110.2095 109.4821 109.4841 108.6588 108.8577 110.1576 110.2235 109.559 109.3129 108.7156 108.864 110.1872 110.261 109.255 109.5397 108.718 111.0034 110.9781 110.2515 108.3431 108.0746 108.0852 111.8352 109.6042 109.6127 109.8584 109.8024 105.957 111.8393 109.6194 109.6033 109.8544 109.7925 105.961 111.8411 109.596 109.6192 109.8522 109.8104 105.9503 111.0032 111.0082 110.2676 108.3168 108.0738 108.0641 111.004 111.014 110.2803 108.3062 108.0697 108.0587 111.006 111.0135 110.2754 108.3058 108.0728 108.0597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 8 8 8 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 7 7 7 8 8 8 9 9 9 6 17 18 6 17 18 6 17 18 11 21 22 12 23 24 13 25 26 10 19 20 10 19 20 10 19 20 27 28 29 27 28 29 27 28 29 14 30 31 14 30 31 14 30 31 15 32 33 15 32 33 15 32 33 16 34 35 16 34 35 16 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 -58.8355 59.9397 179.9977 -60.3932 -179.0013 59.9925 59.6269 178.6377 -59.998 179.9985 57.3734 -57.3651 59.6083 -63.0168 -177.7554 -60.7646 176.6103 61.8717 -179.9979 59.9625 -59.9102 -179.9995 59.8529 -60.1138 179.9984 60.2016 -59.8109 178.0411 57.0673 -60.7368 -59.7836 179.2426 61.4385 55.9803 -64.9935 177.2023 -60.3883 60.1586 179.8836 61.4661 -177.987 -58.262 177.689 -61.7641 57.9609 -179.3833 58.5315 -57.3633 -58.9406 178.9742 63.0794 60.0811 -62.004 -177.8989 -179.3761 58.5305 -57.3725 -58.859 179.0475 63.1446 60.1751 -61.9183 -177.8213 -179.3855 58.5391 -57.3467 -59.0119 178.9126 63.0268 59.979 -62.0965 -177.9823 -60.2364 60.2974 -179.9739 61.7029 -177.7633 -58.0346 177.8524 -61.6138 58.1149 -60.2428 60.282 -179.984 61.7158 -177.7593 -58.0254 177.8622 -61.613 58.121 -60.2126 60.3128 -179.9557 61.716 -177.7587 -58.0271 177.8585 -61.6162 58.1154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 264 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 44 44 44 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= 12246 NPrTT= 59072 LenC2= 10933 LenP2D= 32968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.21D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00152 0.00217 0.00290 0.00335 0.00421 0.00480 0.00490 0.00498 0.00508 0.00527 0.00605 0.01581 0.02667 0.02900 0.03577 0.03660 0.03694 0.03702 0.03723 0.04702 0.04843 0.04902 0.04938 0.05007 0.05312 0.05359 0.05524 0.05554 0.05562 0.05571 0.05600 0.05614 0.05623 0.05626 0.05794 0.05888 0.05973 0.06250 0.06300 0.07266 0.08257 0.08308 0.08338 0.08368 0.08572 0.10708 0.11192 0.11446 0.11979 0.12115 0.12208 0.12217 0.12264 0.12498 0.13008 0.13669 0.13700 0.13909 0.15953 0.15974 0.15994 0.15997 0.16000 0.16003 0.16004 0.16008 0.16024 0.16063 0.16138 0.16278 0.18296 0.18810 0.20843 0.21563 0.21711 0.21826 0.21945 0.22001 0.22082 0.22913 0.24413 0.24973 0.26502 0.29342 0.30211 0.30291 0.30312 0.30560 0.30605 0.31777 0.32058 0.32622 0.33793 0.33948 0.33961 0.33977 0.33996 0.34013 0.34026 0.34043 0.34052 0.34058 0.34062 0.34068 0.34092 0.34100 0.34202 0.34245 0.34269 0.34273 0.34279 0.34281 0.34285 0.34287 0.34290 0.34298 0.34313 0.34358 0.34578 0.35569 0.37243 0.38646 0.41898 0.42082 0.43745 RFO step: Lambda=-2.08143729D-08. 1 2 3 0.00103833 0.00000180 0.00000000 0.00000028 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 3.26513 3.25578 3.25590 3.57834 2.77838 2.77076 2.77051 2.93233 2.09439 2.09467 2.91751 2.09475 2.09314 2.89664 2.09867 2.09828 2.89751 2.10090 2.10135 2.89726 2.10281 2.10051 2.09084 2.09095 2.08960 2.91932 2.09076 2.09068 2.91868 2.09004 2.09009 2.91862 2.09004 2.08992 2.09095 2.09100 2.08752 2.09121 2.09123 2.08742 2.09125 2.09120 2.08736 1.94039 1.94949 1.84746 1.76335 1.98380 1.98238 2.18818 2.18673 2.18925 1.98537 1.88758 1.89503 1.92015 1.92219 1.84811 1.95986 1.91557 1.91268 1.91028 1.91505 1.84701 1.89187 1.91056 1.92105 1.92728 1.93217 1.88101 1.88794 1.92974 1.91693 1.92775 1.92092 1.88082 1.88543 1.92682 1.92430 1.92161 1.92406 1.88195 1.93701 1.93761 1.94285 1.87775 1.88330 1.88272 1.95428 1.89567 1.89379 1.92764 1.92664 1.86309 1.95576 1.89066 1.89410 1.92800 1.93023 1.86210 1.95641 1.89126 1.89226 1.92892 1.92972 1.86221 1.94339 1.94212 1.93652 1.87945 1.87984 1.87968 1.94315 1.94452 1.93491 1.88009 1.87914 1.87914 1.94398 1.94398 1.93473 1.88033 1.87902 1.87890 -1.05891 0.89631 3.06218 -0.83409 -2.90496 1.24831 1.27480 -2.94412 -0.81320 3.12276 0.98411 -1.01367 0.98814 -1.15051 3.13490 -1.01528 3.12926 1.13148 -2.90792 1.27204 -0.79239 2.91020 0.79730 -1.27610 3.08246 0.98042 -1.09719 3.13557 1.00661 -1.01462 -1.02699 3.12724 1.10601 1.00374 -1.12521 3.13674 -1.04613 1.04138 3.13905 1.08583 -3.10984 -1.01217 3.10540 -1.09027 1.00740 -3.12138 1.02845 -0.99057 -1.02857 3.12125 1.10223 1.05316 -1.08020 -3.09922 3.12050 0.98917 -1.02619 -1.04855 3.10331 1.08795 1.02612 -1.10521 -3.12057 -3.14144 1.00842 -1.00642 -1.03613 3.11373 1.09888 1.03807 -1.09525 -3.11010 -1.05088 1.04605 3.13866 1.06412 -3.12213 -1.02953 3.12039 -1.06585 1.02675 -1.04656 1.05266 -3.13808 1.06332 -3.12065 -1.02820 3.12082 -1.06315 1.02930 -1.04826 1.05146 -3.14006 1.06347 -3.12000 -1.02834 3.12137 -1.06210 1.02956 0.00002 -0.00003 0.00002 0.00000 -0.00003 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 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 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00001 -0.00002 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00162 -0.00158 -0.00139 -0.00144 -0.00144 0.00006 0.00001 0.00001 -0.00001 -0.00007 -0.00006 0.00002 -0.00003 -0.00003 0.00020 0.00018 0.00019 0.00026 0.00024 0.00025 0.00028 0.00027 0.00028 0.00015 0.00015 0.00015 0.00013 0.00012 0.00012 0.00008 0.00008 0.00008 -0.00016 -0.00014 -0.00015 -0.00012 -0.00010 -0.00012 -0.00008 -0.00006 -0.00007 -0.00010 -0.00010 -0.00009 0.00002 0.00003 0.00003 -0.00004 -0.00003 -0.00003 0.00046 0.00045 0.00047 0.00046 0.00045 0.00047 0.00049 0.00048 0.00050 -0.00002 -0.00002 -0.00003 -0.00005 -0.00004 -0.00005 -0.00003 -0.00003 -0.00004 -0.00019 -0.00019 -0.00020 -0.00021 -0.00021 -0.00021 -0.00019 -0.00019 -0.00020 0.00013 -0.00008 -0.00001 0.00001 -0.00010 0.00009 -0.00012 0.00000 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 -0.00002 -0.00004 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00006 -0.00005 0.00001 0.00004 -0.00007 0.00000 0.00001 -0.00005 0.00015 -0.00013 0.00002 0.00005 0.00004 0.00002 0.00001 0.00002 0.00003 -0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00004 -0.00004 0.00002 -0.00004 0.00002 -0.00001 -0.00016 0.00010 0.00000 0.00004 0.00003 0.00008 -0.00003 -0.00002 -0.00001 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00006 -0.00007 0.00000 -0.00002 0.00000 -0.00006 -0.00002 0.00005 0.00001 -0.00001 0.00004 -0.00005 0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00003 0.00001 0.00001 0.00001 -0.00140 -0.00135 -0.00136 0.00209 0.00210 0.00211 0.00101 0.00108 0.00102 -0.00005 -0.00002 -0.00008 -0.00009 -0.00006 -0.00012 -0.00010 -0.00007 -0.00012 0.00072 0.00075 0.00076 -0.00160 -0.00174 -0.00168 -0.00123 -0.00128 -0.00125 0.00055 0.00052 0.00054 0.00052 0.00048 0.00050 0.00057 0.00053 0.00055 0.00043 0.00042 0.00042 0.00048 0.00047 0.00047 0.00047 0.00045 0.00045 0.00037 0.00031 0.00032 0.00038 0.00032 0.00033 0.00031 0.00025 0.00026 -0.00051 -0.00046 -0.00052 -0.00044 -0.00040 -0.00046 -0.00032 -0.00028 -0.00034 -0.00007 -0.00005 -0.00009 0.00004 0.00006 0.00002 -0.00005 -0.00002 -0.00006 0.00110 0.00111 0.00113 0.00120 0.00121 0.00123 0.00118 0.00119 0.00121 0.00014 0.00012 0.00013 0.00008 0.00006 0.00007 0.00013 0.00011 0.00012 -0.00034 -0.00036 -0.00036 -0.00036 -0.00038 -0.00038 -0.00031 -0.00034 -0.00034 3.26526 3.25570 3.25589 3.57835 2.77828 2.77085 2.77040 2.93232 2.09438 2.09466 2.91749 2.09476 2.09313 2.89663 2.09870 2.09827 2.89748 2.10088 2.10131 2.89727 2.10282 2.10051 2.09084 2.09094 2.08959 2.91931 2.09076 2.09068 2.91867 2.09002 2.09007 2.91862 2.09002 2.08991 2.09095 2.09099 2.08752 2.09120 2.09122 2.08741 2.09124 2.09120 2.08735 1.94045 1.94945 1.84747 1.76339 1.98373 1.98238 2.18818 2.18668 2.18939 1.98524 1.88760 1.89508 1.92019 1.92221 1.84812 1.95989 1.91560 1.91264 1.91028 1.91504 1.84699 1.89187 1.91059 1.92109 1.92724 1.93219 1.88097 1.88796 1.92973 1.91677 1.92785 1.92092 1.88086 1.88546 1.92691 1.92427 1.92159 1.92404 1.88190 1.93701 1.93761 1.94284 1.87774 1.88332 1.88273 1.95432 1.89573 1.89372 1.92764 1.92662 1.86309 1.95570 1.89064 1.89415 1.92801 1.93022 1.86214 1.95636 1.89127 1.89226 1.92892 1.92974 1.86224 1.94339 1.94213 1.93652 1.87945 1.87982 1.87969 1.94312 1.94451 1.93492 1.88010 1.87915 1.87915 1.94396 1.94394 1.93476 1.88034 1.87903 1.87891 -1.06031 0.89496 3.06081 -0.83200 -2.90285 1.25041 1.27581 -2.94304 -0.81218 3.12271 0.98408 -1.01374 0.98806 -1.15057 3.13479 -1.01538 3.12919 1.13136 -2.90720 1.27279 -0.79163 2.90860 0.79556 -1.27778 3.08123 0.97914 -1.09844 3.13612 1.00713 -1.01408 -1.02647 3.12773 1.10652 1.00431 -1.12468 3.13729 -1.04570 1.04180 3.13947 1.08632 -3.10937 -1.01170 3.10587 -1.08982 1.00785 -3.12101 1.02875 -0.99026 -1.02819 3.12157 1.10256 1.05347 -1.07995 -3.09896 3.11999 0.98871 -1.02671 -1.04899 3.10291 1.08749 1.02580 -1.10549 -3.12091 -3.14151 1.00838 -1.00651 -1.03610 3.11379 1.09891 1.03802 -1.09528 -3.11016 -1.04978 1.04716 3.13978 1.06532 -3.12092 -1.02830 3.12158 -1.06466 1.02796 -1.04642 1.05279 -3.13795 1.06340 -3.12059 -1.02813 3.12094 -1.06304 1.02941 -1.04860 1.05110 -3.14043 1.06311 -3.12038 -1.02872 3.12106 -1.06243 1.02923 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.004537 0.001039 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.636954e-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 1 1 2 3 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 2 3 4 5 7 8 9 6 17 18 10 19 20 11 21 22 12 23 24 13 25 26 27 28 29 14 30 31 15 32 33 16 34 35 36 37 38 39 40 41 42 43 44 1.7278 1.7229 1.7229 1.8936 1.4703 1.4662 1.4661 1.5517 1.1083 1.1085 1.5439 1.1085 1.1076 1.5328 1.1106 1.1104 1.5333 1.1117 1.112 1.5332 1.1128 1.1115 1.1064 1.1065 1.1058 1.5448 1.1064 1.1063 1.5445 1.106 1.106 1.5445 1.106 1.1059 1.1065 1.1065 1.1047 1.1066 1.1066 1.1046 1.1066 1.1066 1.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 2 3 3 4 1 1 1 1 1 1 6 6 17 5 5 5 10 10 19 2 2 2 11 11 21 3 3 3 12 12 23 4 4 4 13 13 25 6 6 6 27 27 28 7 7 7 14 14 30 8 8 8 15 15 32 9 9 9 16 16 34 11 11 11 36 36 37 12 12 12 39 39 40 13 13 13 42 42 43 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 4 5 4 5 5 7 8 9 6 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 27 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 16 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 111.1763 111.6978 105.8515 101.0327 113.6633 113.5819 125.3733 125.2902 125.4345 113.7536 108.1504 108.5771 110.0164 110.1333 105.8888 112.2919 109.7541 109.5884 109.4509 109.7244 105.8256 108.3963 109.4669 110.068 110.425 110.7053 107.7741 108.1707 110.566 109.8319 110.4519 110.0607 107.7631 108.0272 110.3989 110.2541 110.1004 110.2403 107.8279 110.9826 111.0171 111.3173 107.5869 107.9053 107.872 111.9721 108.6138 108.5059 110.4456 110.3883 106.7472 112.0566 108.3271 108.5237 110.4662 110.5938 106.6906 112.0938 108.3615 108.4187 110.5191 110.565 106.697 111.348 111.2755 110.9543 107.6844 107.7067 107.6976 111.334 111.413 110.8622 107.7213 107.6666 107.6669 111.3816 111.3821 110.8519 107.735 107.6598 107.6531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 8 8 8 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 7 7 7 8 8 8 9 9 9 6 17 18 6 17 18 6 17 18 11 21 22 12 23 24 13 25 26 10 19 20 10 19 20 10 19 20 27 28 29 27 28 29 27 28 29 14 30 31 14 30 31 14 30 31 15 32 33 15 32 33 15 32 33 16 34 35 16 34 35 16 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 -60.6711 51.3547 175.4499 -47.7901 -166.4417 71.5227 73.0407 -168.6854 -46.5929 178.9208 56.3853 -58.0788 56.6165 -65.9191 179.6168 -58.1712 179.2932 64.8291 -166.6113 72.8825 -45.4007 166.7425 45.6821 -73.1151 176.6122 56.1737 -62.8645 179.6549 57.6747 -58.1332 -58.8419 179.1779 63.37 57.5103 -64.4699 179.7222 -59.9389 59.6665 179.8544 62.2137 -178.181 -57.9931 177.9265 -62.4681 57.7197 -178.8419 58.9256 -56.7558 -58.9329 178.8346 63.1532 60.3415 -61.891 -177.5724 178.7915 56.6754 -58.7962 -60.0774 177.8066 62.3349 58.7924 -63.3237 -178.7954 -179.9913 57.7784 -57.6637 -59.3661 178.4036 62.9615 59.4768 -62.7535 -178.1956 -60.2112 59.9345 179.8317 60.9694 -178.8849 -58.9877 178.7854 -61.0689 58.8283 -59.9634 60.3131 -179.7988 60.9236 -178.8 -58.9118 178.8096 -60.9139 58.9743 -60.0608 60.2445 -179.9123 60.9321 -178.7626 -58.9194 178.8412 -60.8536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.2120999999999 AuxInfo=1/0/N:14,15,16,10,11,12,13,6,7,8,9,5,2,3,4,1/E:(1,2,3)(5,6,7)(9,10,11)(13,14,15)/rA:44SiOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s2;s3;s4;s6;s7;s8;s9;s11;s12;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.678000 0.000000 1.677027 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 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 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1.774599 0.000000 5.536585 4.174505 6.178202 5.607017 6.979776 8.313148 2.825477 6.585517 5.923908 9.520145 2.203478 7.284039 6.564848 1.106481 8.102559 7.324494 7.192608 6.889864 8.340948 8.595254 3.170245 2.636502 5.857481 7.436215 6.801882 5.169327 9.496732 9.725330 10.450320 2.558892 3.117310 8.070756 6.673316 5.947201 7.392426 0.000000 5.625399 4.159849 5.926801 6.142168 7.039593 8.413482 2.822213 5.926960 6.794849 9.601692 2.202587 6.534841 7.604748 1.106511 7.056692 8.577561 7.004752 7.142900 8.644947 8.533474 2.615747 3.186505 5.015411 6.749188 7.600729 6.194004 9.723385 9.625596 10.552881 3.117268 2.557574 7.475703 5.982765 7.037125 8.285534 1.786759 0.000000 6.262750 4.628395 6.977655 6.717659 7.405993 8.878604 3.512115 7.127163 7.035841 9.912469 2.197133 7.968702 7.915150 1.104667 8.553470 8.621388 7.387293 7.243262 9.088461 9.203250 3.812803 3.826938 6.220438 7.824781 7.750026 6.210067 9.839136 9.947783 10.928537 2.539472 2.537573 8.867996 7.515398 7.446368 8.755300 1.785525 1.785445 0.000000 5.619292 6.089442 4.156669 6.815185 6.156526 6.368105 6.494333 2.824969 8.230896 7.280843 7.561281 2.203108 9.082513 8.326988 1.106620 10.566976 5.695109 7.199995 7.035211 5.493849 5.719547 7.081892 3.184144 2.611926 8.460895 8.674809 8.206997 6.920002 7.677384 8.354501 7.240418 2.558269 3.118645 9.027536 8.821101 8.840734 7.787132 9.176301 0.000000 5.532748 5.566526 4.172324 6.691950 6.471112 7.035968 5.590771 2.828918 8.117484 8.117187 6.529050 2.204111 8.960535 7.043229 1.106630 10.451807 6.045191 7.403687 7.634000 6.332999 4.639318 6.208300 2.634230 3.169138 8.543626 8.381399 8.910670 7.816106 8.680037 7.460916 6.227320 3.118168 2.561332 8.722612 8.872956 7.578935 6.357882 7.868552 1.787388 0.000000 6.252125 6.684943 4.620870 7.136730 7.203023 7.430090 6.751520 3.512411 8.601924 8.542698 7.893718 2.195627 9.222569 8.383343 1.104615 10.758922 6.932155 8.230299 7.902940 6.551599 5.828927 7.159858 3.823059 3.807513 9.019104 9.055356 9.448679 8.343059 8.906271 8.781553 7.743121 2.537380 2.539730 8.977339 8.937240 8.758382 7.707625 9.298407 1.785138 1.785149 0.000000 5.596557 5.972950 6.818741 4.163839 6.196449 6.534748 6.152521 8.212471 2.827063 7.452713 6.735729 9.048375 2.203700 7.393490 10.523289 1.106641 7.208601 5.708642 5.721992 7.223378 7.024030 5.330607 8.371889 8.723543 3.174388 2.623467 7.059883 8.337181 7.919325 6.108525 7.612252 9.047069 8.732086 2.559818 3.118729 6.775522 8.163492 8.012815 10.973172 10.716479 11.178014 0.000000 5.571265 6.380586 6.720822 4.164651 5.774538 5.704060 6.902316 8.156763 2.828499 6.449200 7.677434 8.994954 2.203687 8.565418 10.492361 1.106615 6.858518 5.337594 4.741193 6.409846 7.712893 6.215434 8.516545 8.493551 2.621742 3.178945 6.055673 7.449422 6.718853 7.097968 8.418924 8.807468 8.848777 3.118338 2.559975 8.083245 9.269698 9.251156 10.803721 10.841060 11.146402 1.787548 0.000000 6.264916 6.998114 7.165350 4.618586 6.918747 6.912133 7.190197 8.621086 3.512560 7.874644 8.022407 9.230927 2.195449 8.636243 10.763876 1.104582 8.000175 6.633522 5.936024 7.439529 7.898838 6.299481 8.970355 9.142605 3.813423 3.815151 7.622516 8.857977 8.124635 7.549729 8.910135 9.039803 8.887540 2.538036 2.539148 7.965763 9.270964 9.372792 11.228201 11.108459 11.289927 1.785051 1.784954 0.000000 0.3297569 0.2736114 0.1959595 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= 214 214 214 214 214 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 12246 NPrTT= 59072 LenC2= 10816 LenP2D= 32403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.41D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 212 212 212 213 213 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -987.660164459252 -987.815875151315 -0.155710692063 -988.204212236239 -0.388337084923 -988.208966929800 -0.004754693561 -988.217427682888 -0.008460753088 -988.217570497026 -0.000142814138 -988.217585235102 -0.000014738076 -988.217506253690 0.000078981412 -988.217506502241 -0.000000248551 -988.217506498407 0.000000003834 -988.217506546313 -0.000000047905 -988.217506549425 -0.000000003112 -988.217506549590 -0.000000000165 -988.217506549605 -0.000000000015 -988.217506550 14 9.847496194690e+02 -5.030091258869e+03 1.701524667278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399654. IVT= 171854 IEndB= 171854 NGot= 939524096 MDV= 621819643 LenX= 621819643 LenY= 621769026 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.87502678e-02 3.03489357e-02 5.32148515e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 14 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001405079 -0.028250886 0.015065501 -0.000190359 -0.005402601 0.023755553 0.010627150 -0.000779068 -0.025861762 -0.010659434 -0.001229267 -0.026339021 -0.001027216 0.006893876 0.001518146 0.000459526 0.001623650 -0.002404451 -0.000340702 0.023800317 0.002308591 -0.019488109 0.000669544 -0.004206205 0.019460679 0.000839801 -0.004446322 -0.000213607 -0.004519572 -0.000180152 0.000057885 -0.001682573 0.003586530 0.001816789 -0.000289480 -0.003999796 -0.001915264 -0.000401459 -0.004063977 0.000039528 0.005088474 -0.000251057 -0.005053822 -0.000099627 0.000128351 0.005140440 0.000143231 0.000108823 -0.005137200 0.000727995 0.006127875 0.005463856 0.000932784 0.005749303 0.004263086 0.000643182 -0.006038651 -0.004759880 0.000217748 -0.005505772 -0.005860941 0.001492506 -0.007388624 0.005624173 0.001466777 -0.007540593 -0.002634055 0.006617640 0.006945983 -0.002868960 -0.006533864 0.008071160 0.003099307 -0.006367382 0.008077436 0.002270573 0.006715524 0.006961335 0.005567453 0.000038383 0.004889668 -0.005140835 -0.000302598 0.005573890 0.000102705 -0.007770764 -0.001397545 0.005876799 -0.002560977 0.002967386 -0.005672945 -0.002863672 0.003132968 0.003119152 -0.005732718 -0.002252748 0.003259242 0.005342865 -0.003021136 -0.003232202 0.005351904 -0.003070091 -0.003121547 -0.005731588 -0.002196223 0.005279310 0.002385794 -0.005050039 -0.005597750 0.002147152 -0.004821936 -0.000016805 0.006284232 0.003020455 -0.002819666 -0.005204664 0.005116468 -0.002621413 0.005918753 0.004364454 -0.005824166 -0.000231537 -0.003439558 0.002629563 0.005891877 0.004424868 0.002804225 -0.005193794 0.005022631 0.005830354 -0.000085915 -0.003441713 0.028250886 0.007076639 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -988.235811451785 -988.235830256893 -0.000018805108 -988.235829989904 0.000000266989 -988.235830354053 -0.000000364148 -988.235830359579 -0.000000005527 -988.235830360917 -0.000000001337 -988.235830360955 -0.000000000038 -988.235830361019 -0.000000000065 -988.235830361 8 9.834699949319e+02 -4.956905587219e+03 1.665959421758e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399654. IVT= 171854 IEndB= 171854 NGot= 939524096 MDV= 621819643 LenX= 621819643 LenY= 621769026 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= 25200 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -65.512965 -18.745647 -18.743709 -18.741973 -9.942290 -9.940359 -9.938615 -9.896605 -9.887917 -9.886863 -9.886331 -9.885651 -9.883797 -9.883744 -9.882779 -9.881776 -5.128110 -3.540099 -3.539376 -3.536751 -0.913552 -0.891204 -0.889256 -0.707249 -0.700043 -0.697573 -0.696043 -0.620613 -0.605691 -0.599325 -0.596653 -0.528934 -0.524700 -0.520534 -0.519912 -0.474979 -0.429798 -0.423834 -0.420648 -0.418014 -0.412866 -0.403068 -0.382841 -0.376408 -0.374930 -0.371360 -0.358163 -0.356213 -0.349896 -0.348444 -0.339493 -0.324215 -0.321227 -0.311351 -0.308984 -0.306649 -0.305008 -0.296136 -0.289279 -0.288860 -0.286022 -0.284873 -0.284480 -0.264532 -0.252482 -0.227660 -0.222808 -0.218332 -0.213698 0.018594 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-0.16313 0.00310 0.06333 0.10941 0.01502 -0.11914 -0.14561 0.19839 -0.34856 -0.16026 -0.04699 0.52993 -0.62019 0.37208 0.36256 0.35800 -0.03325 -0.49548 -0.21084 -0.00961 -0.42602 -0.26490 -0.20357 0.03512 -0.15653 0.24306 0.11255 0.09069 -0.35741 0.23564 -0.30473 -0.03685 -0.21171 0.18474 -0.13885 -0.95664 0.50538 0.44770 -0.28500 -0.05562 -0.02579 -0.16309 -0.46822 -0.66295 0.51772 -0.00899 0.41188 -0.04249 -0.41532 -0.16467 -0.53012 -0.41887 -0.40320 -0.10764 0.38438 -0.34637 0.16327 0.26648 -0.01328 0.08995 -0.06643 -0.10323 -0.51907 -0.80884 1.57957 -0.53125 1.18027 0.47511 -0.08207 0.01555 0.05751 -0.11460 -0.16606 0.31374 -0.18262 0.37824 -0.46927 0.22265 0.82958 0.34950 0.00067 -0.08735 0.14997 0.38270 0.36072 -0.07426 0.07180 -0.03433 -0.06348 0.02552 0.03353 0.11926 -0.09663 -0.07457 -0.06326 0.01813 -0.00315 -0.06248 0.04535 0.00954 -0.00439 -0.06702 0.05824 0.02714 -0.02807 0.00044 -0.02530 -0.00546 -0.01992 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74953 1.22058 0.89659 1.08359 0.83554 0.11227 1.97211 1.97427 1.97273 0.01185 0.01065 0.01202 0.39389 0.42690 0.39874 0.10977 0.15773 0.13980 1.13227 0.85964 0.91826 0.95466 1.27673 0.98783 1.18183 0.52934 0.27214 0.49108 1.13225 0.85966 0.91843 0.95283 0.97424 1.28046 1.19639 0.25536 0.52811 0.49366 1.13225 0.85965 0.91861 0.95316 0.97401 1.28722 1.18957 0.25357 0.53044 0.48991 1.17421 0.81432 0.69966 0.79335 0.91227 0.88009 0.91459 0.28134 0.15137 0.25143 1.17430 0.81431 0.72196 0.61159 0.92582 0.83407 0.88712 0.18361 0.04154 0.11588 1.17445 0.81424 0.74593 0.59856 0.95742 0.71876 0.89150 0.18035 -0.00278 0.11638 1.17445 0.81424 0.74546 0.59873 0.69693 0.95150 0.91794 0.00588 0.17933 0.12991 1.17445 0.81425 0.74550 0.59813 0.69789 0.95334 0.91523 0.00605 0.17776 0.13233 1.17427 0.81434 0.72495 0.68563 0.91581 0.89424 0.88723 0.22366 0.18633 0.17501 1.17429 0.81426 0.72707 0.59940 0.92911 0.84908 0.88146 0.21598 0.04351 0.13620 1.17429 0.81426 0.72762 0.59832 0.85418 0.93292 0.87287 0.05027 0.22120 0.12145 1.17429 0.81426 0.72743 0.59929 0.85310 0.93378 0.87334 0.04771 0.22253 0.12222 1.17425 0.81441 0.72422 0.68376 0.91762 0.87310 0.91141 0.21837 0.15019 0.21369 1.17425 0.81441 0.72414 0.68356 0.86824 0.91622 0.91767 0.13894 0.21550 0.22837 1.17425 0.81441 0.72409 0.68379 0.86828 0.91673 0.91727 0.13927 0.21561 0.22741 0.50495 0.24827 0.50509 0.25133 0.51393 0.27758 0.51290 0.26979 0.51630 0.29321 0.51490 0.28522 0.51574 0.29074 0.51612 0.29556 0.51608 0.29999 0.51598 0.29003 0.51068 0.28216 0.51054 0.28092 0.51111 0.26909 0.51266 0.27864 0.51237 0.27623 0.51202 0.27245 0.51222 0.27400 0.51216 0.27372 0.51196 0.27193 0.51042 0.28040 0.51045 0.28093 0.51091 0.26640 0.51051 0.28188 0.51057 0.28247 0.51084 0.26510 0.51048 0.28220 0.51055 0.28226 0.51081 0.26453 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Si O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.521420 -0.603773 -0.591385 -0.588389 -0.872631 -0.310200 -0.194800 -0.214375 -0.214925 -0.681478 -0.370381 -0.367385 -0.367971 -0.681039 -0.681317 -0.681121 0.246779 0.243584 0.208490 0.217312 0.190493 0.199884 0.193521 0.188312 0.183934 0.193999 0.207162 0.208542 0.219801 0.208699 0.211402 0.215524 0.213783 0.214126 0.216109 0.209189 0.208621 0.222689 0.207604 0.206963 0.224062 0.207321 0.207192 0.224655 0.00000 6.05884126e-02 1.03554614e-01 4.98833938e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1540 0.2632 1.2679 1.3041 -98.2742 -102.7667 -113.7763 -0.5019 0.2428 -2.7440 6.6649 2.1723 -8.8372 -0.5019 0.2428 -2.7440 3.5713 19.4571 -24.8801 1.0015 0.0648 -14.9263 1.9762 3.6901 -3.4150 1.6009 -4178.8651 -3386.7475 -1269.1399 105.3993 -36.3253 98.2863 33.1476 -36.0546 -2.1926 -1252.1988 -873.7590 -780.8655 -2.9856 -15.3950 35.8471 0 -988.2358304 4.132E-9 1.143E-5 4.9551799,1.6150736,-6.5702535,-0.3731422,0.1805028,-2.0400989 C01 [X(C12H28O3Si1)] 0.0605884 0.1035546 0.4988339 @ -0.000030146 -0.000009975 -0.000021544 -0.000014533 0.000046183 -0.000017900 0.000030210 -0.000024963 0.000040088 0.000040265 -0.000013654 -0.000000272 -0.000011150 0.000007001 0.000020134 0.000014806 -0.000008859 -0.000011119 0.000028524 -0.000031374 0.000028703 -0.000033316 0.000014356 -0.000008918 -0.000032694 0.000019723 -0.000015543 -0.000002488 0.000000738 -0.000002158 0.000002474 -0.000000731 -0.000002067 0.000006839 -0.000001985 -0.000006119 0.000002143 0.000002568 -0.000010410 -0.000005951 -0.000001967 0.000001852 -0.000001632 -0.000007377 0.000006163 0.000000237 0.000006943 -0.000000602 0.000004446 -0.000001794 -0.000004438 0.000001796 -0.000004802 -0.000002286 0.000000626 -0.000000696 -0.000005108 0.000003575 0.000003697 0.000004915 -0.000006656 0.000001686 -0.000004507 -0.000009084 0.000001345 -0.000002750 0.000005468 -0.000003652 0.000004123 0.000008358 -0.000000932 -0.000005082 0.000006707 0.000001420 0.000004852 0.000000012 0.000001449 0.000001835 0.000003425 0.000004484 0.000001386 0.000004703 -0.000001420 -0.000001761 0.000006346 0.000001569 -0.000000703 -0.000004126 0.000003606 0.000003404 -0.000005462 -0.000003688 -0.000005338 0.000000781 -0.000002446 0.000004065 -0.000004039 -0.000002860 0.000005036 -0.000000382 0.000002160 0.000003428 -0.000000129 0.000003210 0.000000967 -0.000005856 0.000000597 -0.000001966 -0.000003585 0.000000008 0.000002884 -0.000000489 0.000000600 -0.000000241 0.000001714 -0.000003550 -0.000000207 0.000000801 -0.000004238 0.000001212 0.000000225 -0.000002858 0.000000323 -0.000000872 0.000003433 -0.000003454 -0.000001753 0.000004429 0.000000115 -0.000000141 0.000002615 -0.000000990 220.2120999999999 AuxInfo=1/0/N:14,15,16,10,11,12,13,6,7,8,9,5,2,3,4,1/E:(1,2,3)(5,6,7)(9,10,11)(13,14,15)/rA:44SiOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s2;s3;s4;s6;s7;s8;s9;s11;s12;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000091320 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C12H28O3Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.2120999999999 0 1 AuxInfo=1/0/N:14,15,16,10,11,12,13,6,7,8,9,5,2,3,4,1/E:(1,2,3)(5,6,7)(9,10,11)(13,14,15)/rA:44SiOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s2;s3;s4;s6;s7;s8;s9;s11;s12;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12931.inp" -scrdir="/scratch/" chk=000091320-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 000091320 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 28 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000327 0.000070 0.081110 0.026126 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.082380e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1319.2403258903 224 508 224 69 69 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.2120999999999 AuxInfo=1/0/N:14,15,16,10,11,12,13,6,7,8,9,5,2,3,4,1/E:(1,2,3)(5,6,7)(9,10,11)(13,14,15)/rA:44SiOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s2;s3;s4;s6;s7;s8;s9;s11;s12;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.727830 0.000000 1.722884 2.846829 0.000000 1.722947 2.855727 2.659513 0.000000 1.893578 2.891086 3.028660 3.027309 0.000000 2.891470 4.294625 3.513652 3.526428 1.551721 0.000000 2.843988 1.470255 3.518517 3.456200 4.323828 5.649071 0.000000 2.834946 3.411672 1.466222 4.078621 3.770046 4.314934 3.967849 0.000000 2.836720 3.633290 4.083316 1.466092 3.561143 3.984084 4.211770 5.478146 0.000000 4.290289 5.460425 4.961576 4.965055 2.570776 1.543882 6.892765 5.554897 5.174971 0.000000 4.100614 2.435915 4.950079 4.744013 5.221666 6.686790 1.532834 5.226332 5.199758 7.749866 0.000000 4.090255 4.717375 2.429605 4.959704 5.162983 5.460538 4.961661 1.533297 6.421623 6.722667 6.271512 0.000000 4.101563 4.953366 4.983901 2.427190 4.954204 5.094580 5.258310 6.435574 1.533166 6.280198 6.286838 7.115141 0.000000 5.373414 3.824281 5.989294 5.781280 6.684874 8.102137 2.551094 6.195662 6.222332 9.236535 1.544836 6.985018 7.069043 0.000000 5.365196 5.740851 3.819018 6.421171 6.234470 6.566796 5.924725 2.552464 7.873178 7.656668 7.038130 1.544496 8.635184 7.659028 0.000000 5.375082 6.063311 6.442346 3.817745 5.936452 6.036195 6.367040 7.886645 2.552891 6.983676 7.163267 8.637490 1.544470 7.902532 10.149542 0.000000 2.474167 3.046633 3.290885 3.937278 1.108305 2.193970 4.490674 3.589550 4.587424 2.814168 5.242716 5.061427 6.007304 6.732761 5.897492 7.007340 0.000000 2.480256 3.067721 3.942483 3.287268 1.108453 2.195582 4.472972 4.748111 3.375185 2.805600 5.132323 6.169297 4.844325 6.627575 7.247441 5.583178 1.769086 0.000000 3.064291 4.590791 3.770294 3.107770 2.190735 1.108496 5.827422 4.843265 3.331691 2.179934 6.929552 5.858797 4.240975 8.275837 7.117691 5.116492 3.108350 2.561653 0.000000 3.065404 4.577871 3.095181 3.798048 2.187961 1.107644 5.843964 3.724087 4.561364 2.182826 7.011527 4.690674 5.540876 8.361478 5.747331 6.647536 2.549591 3.107301 1.767856 0.000000 3.206547 2.117388 3.311883 3.953993 4.783721 6.014442 1.110570 3.441700 4.959694 7.309601 2.184284 4.222199 5.904320 2.799785 5.054882 7.143644 4.822312 5.146673 6.268381 6.009504 0.000000 3.023290 2.124831 3.726575 3.031793 4.670243 5.848116 1.110364 4.470701 3.651786 7.176946 2.187697 5.302307 4.465841 2.815269 6.431844 5.558004 5.069092 4.763460 5.816064 6.073762 1.794197 0.000000 3.024941 2.986038 2.128622 4.398273 4.050323 4.920519 3.344751 1.111748 5.730446 6.102923 4.426152 2.185922 6.783914 5.343673 2.811641 8.188977 3.731535 4.883064 5.495076 4.508850 2.699211 4.047405 0.000000 3.205650 3.896616 2.119575 4.608452 3.547163 3.923875 4.721715 1.111985 5.915301 4.949409 5.860539 2.181099 6.968723 6.965137 2.795403 8.360385 3.149595 4.589771 4.646858 3.239723 4.314639 5.312313 1.796332 0.000000 3.093094 4.056314 4.429389 2.127186 3.175625 3.364340 4.917965 5.781832 1.112757 4.345689 5.828374 6.827298 2.182073 6.997855 8.242189 2.801501 4.257806 2.841721 2.626153 4.120695 5.684469 4.535155 6.111021 6.019503 0.000000 3.137546 3.374299 4.575183 2.124441 3.894151 4.641255 3.786235 5.858287 1.111540 5.737543 4.507779 6.895124 2.182949 5.491642 8.278954 2.804051 4.804180 3.493752 4.149346 5.303183 4.699857 3.207386 5.904460 6.339620 1.797529 0.000000 4.611488 5.598450 5.592532 5.147687 2.834937 2.197976 7.029100 6.289937 5.064015 1.106425 7.736420 7.547551 6.199857 9.240828 8.528434 6.687088 3.175726 2.617176 2.546644 3.108264 7.593317 7.274938 6.721411 5.771324 4.117321 5.496439 0.000000 4.614768 5.589514 5.160461 5.598964 2.833340 2.198455 7.045213 5.469176 5.956269 1.106482 7.812163 6.675865 7.164121 9.320263 7.414487 7.933981 2.624642 3.157574 3.106897 2.552539 7.381509 7.487306 5.936567 4.703432 5.211151 6.422850 1.785580 0.000000 5.091476 6.412897 5.563114 5.573852 3.536100 2.201706 7.810923 6.169701 5.758784 1.105766 8.752197 7.173873 6.672117 10.213510 8.103675 7.329099 3.830027 3.825674 2.524176 2.526261 8.182673 8.024781 6.847133 5.531960 4.889655 6.448554 1.788625 1.788293 0.000000 4.235070 2.656699 5.401214 4.704468 5.129426 6.600220 2.157843 5.871293 4.849163 7.562316 1.106383 7.024909 5.969521 2.191961 7.893542 6.645508 5.257050 4.809911 6.766924 7.090109 3.087646 2.518690 5.180188 6.420569 5.396413 3.998554 7.395128 7.695961 8.580007 0.000000 4.353157 2.637286 5.116786 5.330234 5.213296 6.728614 2.156409 5.129744 5.878189 7.667186 1.106341 6.252550 7.093063 2.191200 6.825288 7.999866 5.001852 5.166750 7.139189 7.018847 2.521430 3.088633 4.214272 5.619012 6.370993 5.252018 7.685193 7.573373 8.706977 1.775807 0.000000 4.338044 5.305134 2.627479 4.997418 5.257200 5.237083 5.686831 2.154230 6.428742 6.479421 7.081639 1.106000 6.991728 7.855691 2.191638 8.510914 5.275471 6.309953 5.541822 4.343135 5.066721 5.900683 3.086074 2.515458 6.752314 7.060856 7.376273 6.518615 6.770906 7.743590 7.128113 0.000000 4.222353 4.697091 2.647891 4.824917 5.616714 6.023179 4.633548 2.156814 6.279745 7.397991 5.973205 1.106028 6.829398 6.487917 2.193284 8.364335 5.646507 6.536618 6.276136 5.356001 3.813239 4.822503 2.517473 3.084873 6.850939 6.695716 8.143891 7.454586 7.879653 6.774518 6.102371 1.774594 0.000000 4.310851 4.955381 5.008878 2.634084 5.511109 5.808496 4.951135 6.408445 2.154565 7.108140 5.992444 6.949119 1.106000 6.563056 8.457443 2.192287 6.491779 5.484066 5.050746 6.139747 5.512892 4.013989 6.676491 7.094260 3.084223 2.514438 7.097944 7.921063 7.547241 5.780175 6.892271 6.904628 6.499572 0.000000 4.276726 5.435057 4.874418 2.634010 5.034153 4.861267 5.849563 6.336109 2.155267 6.054737 7.026217 6.878829 1.105941 7.850207 8.418085 2.192828 6.102061 5.098107 3.913044 5.164473 6.360457 5.122894 6.854374 6.810181 2.515229 3.084820 6.106526 6.986445 6.284952 6.809361 7.766709 6.588911 6.653445 1.774599 0.000000 5.536585 4.174505 6.178202 5.607017 6.979776 8.313148 2.825477 6.585517 5.923908 9.520146 2.203479 7.284039 6.564848 1.106481 8.102558 7.324494 7.192608 6.889864 8.340948 8.595254 3.170245 2.636503 5.857480 7.436215 6.801882 5.169328 9.496732 9.725330 10.450320 2.558892 3.117310 8.070756 6.673316 5.947201 7.392426 0.000000 5.625399 4.159849 5.926801 6.142167 7.039592 8.413482 2.822213 5.926960 6.794848 9.601693 2.202588 6.534841 7.604747 1.106511 7.056692 8.577561 7.004752 7.142900 8.644947 8.533474 2.615747 3.186505 5.015411 6.749188 7.600730 6.194005 9.723385 9.625596 10.552881 3.117268 2.557574 7.475703 5.982765 7.037124 8.285533 1.786759 0.000000 6.262750 4.628396 6.977655 6.717659 7.405993 8.878604 3.512116 7.127164 7.035842 9.912470 2.197134 7.968703 7.915150 1.104667 8.553470 8.621389 7.387293 7.243263 9.088461 9.203251 3.812804 3.826939 6.220438 7.824781 7.750027 6.210068 9.839136 9.947783 10.928537 2.539472 2.537574 8.867997 7.515399 7.446368 8.755300 1.785525 1.785445 0.000000 5.619293 6.089442 4.156669 6.815185 6.156526 6.368105 6.494333 2.824969 8.230896 7.280843 7.561281 2.203109 9.082514 8.326989 1.106621 10.566977 5.695109 7.199996 7.035211 5.493849 5.719547 7.081893 3.184145 2.611926 8.460896 8.674809 8.206997 6.920001 7.677384 8.354501 7.240418 2.558269 3.118646 9.027536 8.821101 8.840734 7.787133 9.176302 0.000000 5.532748 5.566526 4.172323 6.691949 6.471111 7.035968 5.590770 2.828918 8.117484 8.117188 6.529050 2.204110 8.960534 7.043229 1.106630 10.451807 6.045191 7.403687 7.633999 6.332999 4.639317 6.208299 2.634230 3.169138 8.543626 8.381399 8.910670 7.816106 8.680036 7.460915 6.227319 3.118168 2.561332 8.722612 8.872956 7.578934 6.357882 7.868552 1.787388 0.000000 6.252125 6.684943 4.620870 7.136729 7.203022 7.430090 6.751520 3.512411 8.601924 8.542698 7.893718 2.195627 9.222569 8.383343 1.104615 10.758922 6.932155 8.230299 7.902939 6.551599 5.828928 7.159858 3.823060 3.807513 9.019104 9.055356 9.448679 8.343058 8.906270 8.781553 7.743121 2.537380 2.539730 8.977340 8.937240 8.758382 7.707625 9.298408 1.785138 1.785150 0.000000 5.596556 5.972951 6.818742 4.163839 6.196449 6.534749 6.152521 8.212471 2.827063 7.452713 6.735729 9.048376 2.203700 7.393491 10.523289 1.106640 7.208602 5.708642 5.721992 7.223378 7.024031 5.330607 8.371889 8.723543 3.174389 2.623467 7.059882 8.337181 7.919324 6.108526 7.612253 9.047069 8.732086 2.559818 3.118729 6.775523 8.163492 8.012816 10.973173 10.716479 11.178014 0.000000 5.571265 6.380586 6.720823 4.164652 5.774539 5.704060 6.902316 8.156763 2.828500 6.449201 7.677435 8.994955 2.203687 8.565419 10.492361 1.106615 6.858518 5.337594 4.741194 6.409846 7.712894 6.215434 8.516545 8.493550 2.621743 3.178945 6.055673 7.449422 6.718853 7.097968 8.418925 8.807468 8.848777 3.118338 2.559975 8.083246 9.269699 9.251157 10.803721 10.841060 11.146402 1.787548 0.000000 6.264915 6.998115 7.165350 4.618586 6.918747 6.912132 7.190197 8.621086 3.512560 7.874644 8.022407 9.230927 2.195449 8.636243 10.763876 1.104582 8.000176 6.633522 5.936024 7.439529 7.898839 6.299481 8.970355 9.142604 3.813423 3.815151 7.622516 8.857977 8.124635 7.549729 8.910136 9.039803 8.887539 2.538036 2.539147 7.965763 9.270964 9.372793 11.228202 11.108459 11.289927 1.785051 1.784953 0.000000 C12H28O3Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.2120999999999 AuxInfo=1/0/N:14,15,16,10,11,12,13,6,7,8,9,5,2,3,4,1/E:(1,2,3)(5,6,7)(9,10,11)(13,14,15)/rA:44SiOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s2;s3;s4;s6;s7;s8;s9;s11;s12;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3297569 0.2736114 0.1959595 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= 12246 NPrTT= 59072 LenC2= 10816 LenP2D= 32403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.41D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 212 212 212 213 213 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -987.708955357659 -987.839874934268 -0.130919576609 -988.214245696501 -0.374370762233 -988.222577380508 -0.008331684006 -988.235230748578 -0.012653368070 -988.235578656028 -0.000347907450 -988.235601148244 -0.000022492216 -988.235677068262 -0.000075920018 -988.235677562302 -0.000000494040 -988.235677554070 0.000000008232 -988.235677654033 -0.000000099963 -988.235677663514 -0.000000009481 -988.235677663774 -0.000000000260 -988.235677663823 -0.000000000049 -988.235677663809 0.000000000014 -988.235677664 15 9.834706199386e+02 -4.956906775797e+03 1.665960152304e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400034. IVT= 172234 IEndB= 172234 NGot= 939524096 MDV= 621819263 LenX= 621819263 LenY= 621768646 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= 25200 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323240536. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 1.36D+02 3.00D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.30D+01 5.25D-01. 132 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 3.07D-02 1.92D-02. 132 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 4.05D-06 1.46D-04. 52 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 9.55D-11 8.43D-07. 3 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 4.61D-15 7.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 583 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.626 -0.666 172.267 0.988 -3.550 143.905 246.019 0.631 239.321 -0.125 -0.672 231.269 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2903.600S 2017-06-19T06:06:23.000+02:00 -65.51295 -18.74564 -18.74368 -18.74193 -9.94228 -9.94035 -9.93861 -9.89660 -9.88791 -9.88685 -9.88634 -9.88564 -9.88379 -9.88374 -9.88278 -9.88177 -5.12810 -3.54009 -3.53937 -3.53674 -0.91354 -0.89119 -0.88924 -0.70725 -0.70004 -0.69757 -0.69604 -0.62062 -0.60569 -0.59932 -0.59665 -0.52894 -0.52470 -0.52053 -0.51991 -0.47497 -0.42979 -0.42383 -0.42064 -0.41801 -0.41286 -0.40306 -0.38284 -0.37640 -0.37492 -0.37136 -0.35816 -0.35621 -0.34989 -0.34845 -0.33950 -0.32421 -0.32122 -0.31134 -0.30898 -0.30664 -0.30500 -0.29614 -0.28928 -0.28886 -0.28602 -0.28487 -0.28448 -0.26453 -0.25247 -0.22765 -0.22279 -0.21832 -0.21368 0.01863 0.04718 0.05573 0.06870 0.08185 0.08862 0.09042 0.10399 0.10991 0.11640 0.12238 0.12542 0.12833 0.12898 0.13224 0.13939 0.14368 0.15204 0.15482 0.16020 0.16313 0.16472 0.17173 0.17691 0.17771 0.17819 0.18075 0.18653 0.18773 0.18993 0.19273 0.19400 0.19768 0.19987 0.20318 0.20404 0.20987 0.21992 0.22210 0.22788 0.23189 0.24133 0.25566 0.26495 0.27385 0.27631 0.27971 0.28237 0.28372 0.28741 0.28833 0.29234 0.29697 0.30073 0.30465 0.30885 0.32202 0.32857 0.33522 0.33760 0.33992 0.34318 0.34930 0.35445 0.35948 0.40113 0.40781 0.41537 0.42401 0.43047 0.43784 0.46240 0.46991 0.47232 0.47405 0.48292 0.50354 0.51442 0.53798 0.54684 0.59136 0.59511 0.61710 0.75484 0.78189 0.80783 0.82154 0.83119 0.86375 0.87825 0.88219 0.88473 0.88711 0.90275 0.93091 0.94211 0.94512 0.95836 0.96951 0.98426 0.99101 0.99971 1.01865 1.02659 1.04087 1.04358 1.05131 1.05593 1.07563 1.08066 1.08308 1.08578 1.09031 1.10162 1.10562 1.11092 1.11577 1.12782 1.13273 1.14083 1.15084 1.17190 1.18593 1.19310 1.20489 1.21442 1.22648 1.25594 1.33375 1.34250 1.36308 1.38177 1.60484 1.65833 1.76504 4.97187 5.05435 5.10145 5.63284 22.48098 22.49432 22.49931 22.54364 22.59977 22.60070 22.60183 22.62579 22.65274 22.65482 22.65742 22.66302 41.51550 41.52129 41.57822 142.98922 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Si O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.522270 -0.603900 -0.591410 -0.588503 -0.873100 -0.310094 -0.194909 -0.214438 -0.214952 -0.681443 -0.370214 -0.367228 -0.367827 -0.681148 -0.681403 -0.681170 0.246787 0.243577 0.208466 0.217301 0.190508 0.199878 0.193535 0.188286 0.183899 0.193953 0.207147 0.208519 0.219793 0.208652 0.211378 0.215480 0.213760 0.214096 0.216071 0.209210 0.208637 0.222710 0.207613 0.206972 0.224069 0.207321 0.207196 0.224657 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 Si O O O C C C C C C C C C C C C 1.522270 -0.603900 -0.591410 -0.588503 -0.382737 0.115673 0.195478 0.167383 0.162899 -0.045984 0.049816 0.062012 0.062340 -0.040591 -0.042750 -0.041996 0.00000 4.60892254e-02 1.25771964e-01 4.95635578e-01 1.79625922e+02 -6.65745598e-01 1.72266835e+02 9.88494811e-01 -3.54972631e+00 1.43905455e+02 -39.3929 -25.2602 -18.4763 -11.5313 -9.0521 -0.0022 -0.0018 -0.0015 6.5582 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -38.9211 -24.1089 -16.4494 -4.5081 20.8145 31.6464 34.7027 39.3963 46.2550 54.4563 91.0352 101.3387 106.7425 126.2398 134.7111 200.5693 201.8923 212.6419 216.4275 219.2835 223.4126 233.2000 235.3817 247.4765 257.2157 296.1816 331.4746 354.1303 414.5396 423.8481 459.4978 637.6919 704.5569 745.9953 751.5223 754.9126 755.6217 757.2009 784.8936 827.2322 877.7587 878.1609 879.4350 890.7234 893.0072 896.0511 900.8954 1020.5519 1028.5711 1035.7954 1046.8767 1049.8884 1050.2496 1050.3602 1063.6353 1084.7343 1126.4625 1126.8590 1127.8860 1140.3317 1142.0212 1144.2789 1211.0479 1225.1771 1226.5620 1228.3776 1237.4282 1275.9456 1278.3939 1279.5020 1292.3441 1300.5634 1300.8728 1302.7008 1337.8509 1367.1078 1370.0100 1371.6166 1382.7789 1390.1355 1390.4568 1390.6047 1431.1147 1469.3713 1470.0092 1471.3356 1472.9232 1473.4049 1478.7714 1479.1977 1479.6469 1479.8998 1480.4041 1482.2718 1484.8333 1489.1127 1489.7292 1492.0232 2923.9798 2928.2606 2944.4340 2970.0049 2974.1577 2974.2959 2975.0108 2976.6590 2977.1496 2979.5757 2986.7659 2997.3565 2997.9099 3001.9265 3002.9631 3018.4964 3045.3895 3047.0747 3048.1670 3048.4826 3070.3048 3070.8680 3076.0057 3077.2973 3077.6918 3078.3334 3078.4247 3078.7191 1.8203 2.2640 2.3818 2.8724 2.0993 2.6839 2.2927 1.9253 3.0087 3.7822 3.8371 3.1207 2.5646 2.9964 3.2512 2.9082 3.0119 1.1463 1.4008 1.0914 2.2553 1.1019 3.6720 3.9327 3.6665 3.1662 3.7279 3.9351 5.1738 4.4770 7.5098 5.3172 1.4869 4.8176 2.2461 1.0863 1.0817 1.0854 5.2526 1.4525 1.1456 1.1432 1.1434 1.7709 1.7908 1.8173 2.1495 1.3578 8.6122 5.0113 3.4264 2.7386 2.7480 2.5971 5.5630 2.2471 2.1844 2.1955 2.2078 1.4670 1.4755 1.5001 1.4188 1.2679 1.2621 1.2526 1.3705 1.1021 1.1016 1.1015 1.0929 1.3369 1.3463 1.3437 1.4239 1.4067 1.4001 1.3875 1.2102 1.2099 1.2093 1.2097 1.0787 1.0665 1.0652 1.0616 1.0464 1.0476 1.0501 1.0491 1.0505 1.0551 1.0536 1.0671 1.0805 1.0810 1.0831 1.0837 1.0554 1.0551 1.0559 1.0353 1.0366 1.0364 1.0359 1.0821 1.0819 1.1054 1.0594 1.1016 1.0638 1.0604 1.0604 1.0992 1.1007 1.1018 1.1010 1.1009 1.1008 1.0996 1.1027 1.1029 1.1029 1.0987 1.0990 1.0987 0.0016 0.0008 0.0004 0.0000 0.0005 0.0016 0.0016 0.0018 0.0038 0.0066 0.0187 0.0189 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