Gaussian 09 GINC-KIMIK2132 CBGUSER 000043222 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 140.0951 0 1 AuxInfo=1/0/N:8,9,10,3,4,5,6,7,11,1,2/E:(1,2)/CRV:9.3,11.1/rA:29OO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s6;s7;s1s2s7;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3404.inp" -scrdir="/scratch/" chk=000043222.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000043222 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 16 16 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 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 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 29 11 4 5 12 13 6 14 15 7 16 17 8 9 18 10 11 19 20 21 22 23 24 25 26 27 28 1.3551 0.981 1.2256 1.5322 1.5356 1.0944 1.0951 1.5411 1.0971 1.0973 1.5363 1.0979 1.0978 1.531 1.5296 1.0971 1.5284 1.518 1.0982 1.096 1.0951 1.0945 1.0949 1.0955 1.0944 1.0948 1.0953 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 4 5 5 12 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 9 5 5 5 10 10 11 6 6 6 20 20 21 6 6 6 23 23 24 7 7 7 26 26 27 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 29 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 9 18 9 18 18 10 11 19 11 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 2 7 7 111.9302 113.544 109.6666 110.1825 108.8039 107.3563 107.0602 113.4276 109.2837 109.1565 109.1245 109.1035 106.5129 115.2635 108.5834 108.1341 109.5063 108.6681 106.3103 109.763 112.57 107.78 109.5948 108.6335 108.4008 111.1413 112.7868 107.2084 110.412 108.1821 106.8612 109.8963 111.204 112.6172 107.4027 106.8892 108.6074 110.7494 110.2605 112.3598 107.6815 108.2618 107.3512 111.0277 110.8339 111.0238 108.045 108.3167 107.457 122.7668 114.0308 123.2023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 9 9 9 18 18 18 4 4 4 8 8 8 18 18 18 5 5 5 11 11 11 19 19 19 5 5 10 10 19 19 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 2 7 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 9 18 8 9 18 8 9 18 10 11 19 10 11 19 10 11 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 2 1 2 1 2 0.0499 179.9227 -179.4305 58.5718 -57.5525 58.6244 -63.3733 -179.4976 -58.976 179.0263 62.902 177.4573 -59.2991 55.6547 -60.1194 63.1243 178.0781 55.4196 178.6632 -66.383 58.8361 -63.5248 176.9847 -179.0776 58.5615 -60.929 -63.0714 174.5676 55.0771 -173.0243 62.3621 -54.9901 64.2226 -60.3909 -177.7431 -51.5098 -176.1234 66.5244 169.2277 50.4392 -71.7281 -66.6607 174.5507 52.3835 51.6098 -67.1787 170.654 -53.9196 -173.0013 67.2905 -176.3753 64.543 -55.1652 65.2097 -53.8721 -173.5802 58.3904 178.481 -62.1702 -175.6669 -55.5763 63.7725 -59.0531 61.0376 -179.6137 -149.3389 30.5334 85.6496 -94.4782 -31.7819 148.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 174 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 4936 LenP2D= 16751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.08D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00261 0.00295 0.00317 0.00355 0.00374 0.00391 0.00481 0.02280 0.03262 0.03370 0.03569 0.03694 0.03889 0.04209 0.04730 0.04744 0.04788 0.04804 0.04836 0.05131 0.05414 0.05497 0.05522 0.05536 0.05545 0.05715 0.05907 0.08227 0.08585 0.08942 0.11974 0.12311 0.12606 0.14635 0.15932 0.16000 0.16000 0.16000 0.16002 0.16026 0.16033 0.16103 0.16325 0.16992 0.17236 0.17533 0.17844 0.21601 0.21934 0.23188 0.23519 0.24862 0.28751 0.28868 0.29110 0.29262 0.29469 0.30100 0.30729 0.32256 0.33807 0.33908 0.33982 0.34000 0.34050 0.34091 0.34181 0.34187 0.34191 0.34217 0.34236 0.34251 0.34279 0.34302 0.34339 0.34522 0.35691 0.43053 0.51289 0.89385 RFO step: Lambda=-1.26426663D-07. 1 2 3 0.00261212 0.00000418 0.00000000 0.00000265 0.00000009 0.00000009 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 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 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 2.65879 1.88266 2.36410 2.92286 2.92099 2.09230 2.09520 2.94062 2.09787 2.09930 2.92362 2.09337 2.09521 2.92618 2.92608 2.10010 2.94209 2.87807 2.09089 2.09011 2.09107 2.08990 2.09041 2.09011 2.08981 2.08713 2.08607 2.08799 1.90199 1.95356 1.91338 1.91933 1.90278 1.90483 1.86789 2.02332 1.89229 1.89702 1.89504 1.89339 1.85578 1.98820 1.91031 1.90935 1.89726 1.88684 1.86804 1.96098 1.96038 1.85398 1.93646 1.87259 1.87309 1.95225 1.93813 1.92015 1.88892 1.88975 1.87212 1.93372 1.94229 1.94344 1.88370 1.87454 1.88343 1.94126 1.93398 1.94391 1.88508 1.88120 1.87573 1.91238 1.94416 1.93076 1.89078 1.88867 1.89579 2.11840 1.94388 2.22035 0.01548 -3.09276 -3.12060 1.02692 -0.98339 1.04890 -1.08676 -3.09707 -1.00021 -3.13587 1.13701 3.13008 -1.02527 1.01640 -1.03330 1.09453 3.13621 1.00136 3.12919 -1.11232 1.11337 -1.08454 -3.12732 -3.03561 1.04967 -0.99311 -1.02577 3.05952 1.01673 -3.00280 1.16807 -0.90182 1.14536 -0.96695 -3.03684 -0.87663 -2.98894 1.22435 3.02402 0.92811 -1.17404 -1.04834 3.13893 1.03678 0.99266 -1.10326 3.07779 -0.92163 -3.01878 1.17730 -3.13278 1.05326 -1.03385 1.10972 -0.98744 -3.07454 1.05040 -3.14092 -1.03046 -3.09219 -1.00032 1.11014 -1.06823 1.02364 3.13410 -2.61994 0.55741 1.51407 -1.59176 -0.52132 2.65603 -0.00004 0.00003 0.00017 0.00000 0.00002 0.00002 0.00004 0.00002 0.00004 0.00002 0.00003 0.00001 0.00006 0.00002 0.00002 0.00003 -0.00002 0.00004 0.00000 0.00003 0.00002 0.00005 0.00003 0.00002 0.00003 0.00003 0.00003 0.00003 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 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 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 0.00027 0.00002 -0.00010 -0.00004 0.00009 0.00008 0.00008 -0.00010 0.00006 0.00006 0.00003 0.00010 0.00002 0.00003 0.00005 0.00003 0.00001 0.00001 0.00009 0.00009 0.00003 0.00005 0.00004 0.00006 0.00004 0.00000 0.00007 0.00005 0.00000 -0.00007 -0.00007 0.00008 0.00007 0.00004 -0.00005 -0.00012 -0.00003 0.00014 -0.00003 -0.00001 0.00007 -0.00009 0.00010 -0.00002 0.00013 -0.00004 -0.00007 -0.00007 -0.00020 -0.00001 0.00000 0.00010 0.00021 -0.00004 -0.00007 0.00000 0.00004 -0.00005 0.00013 0.00000 0.00003 0.00002 -0.00005 -0.00005 0.00003 0.00003 -0.00005 -0.00001 0.00002 -0.00002 0.00003 -0.00004 0.00003 0.00000 0.00000 0.00004 -0.00003 0.00007 -0.00017 0.00010 0.00008 -0.00017 0.00093 0.00108 0.00094 0.00094 0.00108 0.00094 0.00099 0.00113 0.00099 0.00078 0.00096 0.00091 0.00069 0.00087 0.00083 0.00070 0.00088 0.00083 0.00044 0.00066 0.00051 0.00029 0.00051 0.00036 0.00035 0.00057 0.00042 0.00001 0.00003 -0.00008 -0.00016 -0.00014 -0.00025 -0.00011 -0.00009 -0.00021 0.00067 0.00071 0.00063 0.00035 0.00039 0.00031 0.00066 0.00070 0.00062 0.00022 0.00021 0.00021 0.00047 0.00046 0.00046 0.00023 0.00022 0.00022 0.00019 0.00019 0.00017 0.00011 0.00010 0.00008 0.00026 0.00025 0.00023 0.00092 0.00065 0.00099 0.00072 0.00096 0.00068 -0.00003 0.00003 0.00005 0.00001 -0.00001 0.00001 0.00004 0.00022 0.00006 0.00000 0.00011 -0.00004 0.00012 -0.00001 0.00001 0.00001 -0.00012 0.00007 -0.00007 0.00003 0.00002 0.00007 0.00004 0.00003 0.00002 0.00006 0.00005 0.00003 0.00012 0.00001 -0.00011 0.00018 0.00001 -0.00004 -0.00006 0.00010 0.00011 -0.00010 0.00003 -0.00011 -0.00004 -0.00002 -0.00004 0.00009 -0.00008 0.00002 0.00003 0.00012 0.00013 0.00001 -0.00001 -0.00010 -0.00018 -0.00005 -0.00020 -0.00002 0.00001 0.00035 -0.00006 0.00004 -0.00009 -0.00004 -0.00003 0.00007 0.00006 0.00004 0.00021 -0.00034 -0.00001 0.00007 0.00004 -0.00002 0.00015 0.00009 -0.00010 0.00001 -0.00014 0.00013 -0.00009 -0.00004 0.00018 0.00014 0.00223 0.00203 0.00207 0.00229 0.00209 0.00213 0.00232 0.00212 0.00216 0.00114 0.00099 0.00106 0.00101 0.00086 0.00093 0.00092 0.00078 0.00085 -0.00051 -0.00070 -0.00055 -0.00026 -0.00046 -0.00031 -0.00035 -0.00054 -0.00040 -0.00124 -0.00107 -0.00085 -0.00112 -0.00095 -0.00073 -0.00112 -0.00096 -0.00074 -0.00046 -0.00039 -0.00037 -0.00019 -0.00012 -0.00011 -0.00047 -0.00040 -0.00039 0.00138 0.00123 0.00126 0.00112 0.00097 0.00101 0.00135 0.00120 0.00123 0.00017 0.00012 0.00011 -0.00011 -0.00016 -0.00017 0.00000 -0.00005 -0.00006 0.00290 0.00285 0.00309 0.00304 0.00272 0.00267 0.00024 0.00005 -0.00005 -0.00003 0.00008 0.00009 0.00012 0.00012 0.00012 0.00006 0.00014 0.00005 0.00015 0.00003 0.00006 0.00005 -0.00011 0.00009 0.00001 0.00012 0.00005 0.00012 0.00008 0.00009 0.00006 0.00006 0.00012 0.00008 0.00013 -0.00006 -0.00018 0.00026 0.00008 0.00000 -0.00010 -0.00003 0.00008 0.00003 0.00000 -0.00012 0.00004 -0.00011 0.00006 0.00006 0.00005 -0.00002 -0.00004 0.00005 -0.00007 0.00000 -0.00001 0.00000 0.00003 -0.00009 -0.00027 -0.00003 0.00005 0.00030 0.00006 0.00005 -0.00005 -0.00002 -0.00008 0.00002 0.00009 0.00008 0.00016 -0.00035 0.00000 0.00005 0.00007 -0.00006 0.00018 0.00009 -0.00010 0.00006 -0.00017 0.00021 -0.00026 0.00006 0.00026 -0.00004 0.00316 0.00311 0.00301 0.00323 0.00318 0.00307 0.00331 0.00326 0.00315 0.00191 0.00195 0.00197 0.00170 0.00173 0.00176 0.00162 0.00166 0.00168 -0.00007 -0.00004 -0.00004 0.00002 0.00005 0.00005 0.00000 0.00003 0.00003 -0.00123 -0.00104 -0.00094 -0.00127 -0.00108 -0.00098 -0.00124 -0.00105 -0.00094 0.00021 0.00032 0.00026 0.00015 0.00026 0.00020 0.00019 0.00029 0.00023 0.00160 0.00144 0.00148 0.00159 0.00143 0.00147 0.00158 0.00142 0.00146 0.00036 0.00031 0.00028 0.00000 -0.00005 -0.00009 0.00026 0.00020 0.00017 0.00383 0.00350 0.00408 0.00376 0.00367 0.00335 2.65904 1.88270 2.36405 2.92283 2.92107 2.09239 2.09532 2.94074 2.09799 2.09936 2.92376 2.09343 2.09536 2.92621 2.92614 2.10014 2.94198 2.87815 2.09091 2.09023 2.09112 2.09002 2.09049 2.09020 2.08987 2.08719 2.08619 2.08807 1.90212 1.95350 1.91320 1.91960 1.90286 1.90483 1.86778 2.02330 1.89237 1.89706 1.89505 1.89326 1.85581 1.98809 1.91037 1.90941 1.89731 1.88682 1.86800 1.96103 1.96032 1.85398 1.93645 1.87259 1.87312 1.95215 1.93786 1.92012 1.88897 1.89005 1.87219 1.93377 1.94223 1.94342 1.88362 1.87456 1.88352 1.94133 1.93414 1.94357 1.88508 1.88125 1.87579 1.91233 1.94434 1.93085 1.89068 1.88872 1.89562 2.11860 1.94362 2.22042 0.01573 -3.09280 -3.11744 1.03003 -0.98038 1.05213 -1.08359 -3.09400 -0.99690 -3.13261 1.14016 3.13200 -1.02332 1.01837 -1.03160 1.09627 3.13796 1.00298 3.13084 -1.11065 1.11330 -1.08458 -3.12736 -3.03559 1.04972 -0.99306 -1.02577 3.05954 1.01676 -3.00403 1.16703 -0.90275 1.14409 -0.96803 -3.03781 -0.87787 -2.99000 1.22341 3.02423 0.92843 -1.17378 -1.04819 3.13919 1.03698 0.99285 -1.10296 3.07802 -0.92003 -3.01734 1.17878 -3.13118 1.05469 -1.03238 1.11129 -0.98602 -3.07309 1.05076 -3.14061 -1.03018 -3.09219 -1.00037 1.11005 -1.06797 1.02384 3.13427 -2.61612 0.56092 1.51815 -1.58800 -0.51765 2.65938 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000021 0.008319 0.002612 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.684571e-07 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 1 1 2 3 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 29 11 4 5 12 13 6 14 15 7 16 17 8 9 18 10 11 19 20 21 22 23 24 25 26 27 28 1.407 0.9963 1.251 1.5467 1.5457 1.1072 1.1087 1.5561 1.1101 1.1109 1.5471 1.1078 1.1087 1.5485 1.5484 1.1113 1.5569 1.523 1.1065 1.106 1.1065 1.1059 1.1062 1.106 1.1059 1.1045 1.1039 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 4 4 4 5 5 12 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 9 5 5 5 10 10 11 6 6 6 20 20 21 6 6 6 23 23 24 7 7 7 26 26 27 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 29 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 9 18 9 18 18 10 11 19 11 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 2 7 7 108.976 111.9308 109.6286 109.9698 109.0211 109.1387 107.0221 115.9279 108.4203 108.6915 108.578 108.483 106.3283 113.9154 109.4524 109.3977 108.7048 108.108 107.0307 112.356 112.3217 106.2255 110.951 107.2914 107.3202 111.8554 111.0467 110.0164 108.2271 108.275 107.2648 110.7941 111.2849 111.3509 107.9281 107.403 107.9125 111.2259 110.809 111.378 108.0072 107.7847 107.4712 109.5716 111.3919 110.6245 108.3337 108.2126 108.6208 121.3751 111.3762 127.2168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 9 9 9 18 18 18 4 4 4 8 8 8 18 18 18 5 5 5 11 11 11 19 19 19 5 5 10 10 19 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 2 7 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 9 18 8 9 18 8 9 18 10 11 19 10 11 19 10 11 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 2 1 2 1 0.8867 -177.2022 -178.7972 58.8383 -56.3439 60.0976 -62.2669 -177.4491 -57.3075 -179.6721 65.1458 179.3406 -58.7436 58.2356 -59.2036 62.7122 179.6914 57.3735 179.2893 -63.7315 63.7912 -62.1394 -179.1822 -173.9277 60.1418 -56.9011 -58.7722 175.2973 58.2544 -172.048 66.9254 -51.6703 65.6244 -55.4022 -173.9979 -50.2273 -171.2539 70.1504 173.2637 53.1765 -67.2673 -60.0656 179.8472 59.4034 56.8752 -63.212 176.3441 -52.8053 -172.9631 67.4543 -179.4949 60.3473 -59.2353 63.582 -56.5759 -176.1584 60.1835 -179.9612 -59.0408 -177.1694 -57.3141 63.6063 -61.2051 58.6502 179.5706 -150.1115 31.9375 86.75 -91.201 -29.8696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:8,9,10,3,4,5,6,7,11,1,2/E:(1,2)/CRV:9.3,11.1/rA:29OO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s6;s7;s1s2s7;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266379 0.000000 4.109085 3.311172 0.000000 5.613683 4.510381 1.532151 0.000000 3.695364 2.882228 1.535639 2.566197 0.000000 6.432365 5.448033 2.569085 1.541132 3.946025 0.000000 2.411653 2.417448 2.594676 3.957448 1.536348 5.163110 0.000000 6.522747 6.061494 3.012339 2.512932 4.426716 1.531037 5.397444 0.000000 6.316087 5.174856 3.113539 2.554257 4.527632 1.529584 5.546075 2.500891 0.000000 3.176415 3.277675 3.926141 5.087301 2.527851 6.445303 1.528363 6.730259 6.929592 0.000000 1.355146 1.225643 3.132176 4.555468 2.543836 5.544443 1.517976 5.880462 5.506435 2.501687 0.000000 3.722898 2.716285 1.094385 2.161893 2.153896 2.803639 2.835811 3.365080 2.762091 4.267621 2.796543 0.000000 4.105238 3.903811 1.095078 2.168968 2.135579 2.814591 2.777551 2.654273 3.485242 4.148953 3.427482 1.760699 0.000000 5.910069 4.414830 2.159000 1.097078 2.797026 2.164836 4.250857 3.461935 2.780368 5.234636 4.713413 2.509564 3.069265 0.000000 6.162195 5.232674 2.157553 1.097329 2.787256 2.164752 4.217836 2.764868 3.488969 5.146001 5.117073 3.063161 2.512655 1.758426 0.000000 4.111064 2.704110 2.153612 2.793020 1.097862 4.230072 2.166120 5.027892 4.654789 2.800510 2.793338 2.488228 3.040378 2.574969 3.115579 0.000000 4.515195 3.929480 2.147717 2.757652 1.097781 4.197966 2.155268 4.552880 5.086490 2.686413 3.474689 3.048800 2.482889 3.079059 2.526046 1.757091 0.000000 7.465721 6.351246 3.489703 2.147414 4.709869 1.097123 6.049726 2.149687 2.145404 7.228393 6.510406 3.801768 3.786914 2.472108 2.433679 4.871260 4.810856 0.000000 2.475743 3.205450 2.773267 4.190702 2.136558 5.223031 1.098249 5.137615 5.697714 2.142328 2.116012 3.112798 2.505226 4.730302 4.359900 3.050315 2.491738 6.158019 0.000000 7.432448 6.984938 4.063001 3.461706 5.508265 2.165016 6.458895 1.095964 2.793506 7.814918 6.855164 4.286780 3.707325 4.294264 3.704550 6.067863 5.641242 2.428002 6.169467 0.000000 6.812885 6.478691 3.234499 2.693242 4.415005 2.180868 5.413982 1.095106 3.464399 6.604115 6.157249 3.880184 2.748103 3.712442 2.495592 5.105645 4.276784 2.547078 5.073851 1.765876 0.000000 5.735789 5.553815 2.801891 2.884712 4.229517 2.197952 4.921882 1.094534 2.719540 6.338572 5.268810 2.983246 2.199307 3.867154 3.292507 4.949627 4.505064 3.078320 4.540835 1.759586 1.778253 0.000000 6.499216 5.008411 3.415973 2.766294 4.609717 2.173734 5.693526 3.462088 1.094909 6.976013 5.558409 2.972374 4.062994 2.542475 3.750051 4.474213 5.229246 2.522513 6.043545 3.801887 4.316597 3.730385 0.000000 7.221959 6.176800 4.135056 3.498139 5.589755 2.168013 6.579408 2.780350 1.095503 7.988698 6.505173 3.793666 4.358867 3.748072 4.307799 5.746387 6.101414 2.442250 6.652751 2.625863 3.802184 3.080634 1.768496 0.000000 5.472811 4.537289 2.877720 2.894127 4.297002 2.193388 5.048206 2.735976 1.094393 6.511020 4.815137 2.249863 3.127541 3.242100 3.894465 4.530363 5.006558 3.075144 5.134156 3.134677 3.733980 2.496682 1.774118 1.764347 0.000000 4.100822 4.252500 4.182641 5.168009 2.773058 6.567373 2.176091 6.761206 7.273271 1.094830 3.460240 4.762137 4.297396 5.389453 4.991983 3.162066 2.474623 7.262973 2.482265 7.851781 6.459241 6.467831 7.379245 8.314315 6.962408 0.000000 2.933704 3.629243 4.751828 6.032789 3.484976 7.311836 2.174031 7.485657 7.707396 1.095323 2.723018 4.972207 4.842986 6.229344 6.134470 3.802163 3.701974 8.157270 2.492513 8.549853 7.383507 6.973899 7.794403 8.744072 7.174266 1.772377 0.000000 3.670194 3.177872 4.275016 5.278088 2.803350 6.704036 2.176503 7.213814 7.103804 1.095442 2.791068 4.523930 4.738714 5.195007 5.390587 2.630383 3.040899 7.414937 3.064958 8.296381 7.147815 6.912100 6.979774 8.191639 6.756624 1.775518 1.766243 0.000000 0.980992 2.387916 4.713303 6.168984 4.434474 6.874356 3.278361 7.028438 6.544997 4.009692 1.947244 4.129744 4.781869 6.387212 6.830396 4.711571 5.342363 7.915576 3.427586 7.872139 7.437924 6.211259 6.665087 7.398673 5.635297 4.995147 3.723236 4.339961 0.000000 1.7993632 0.4650277 0.4257936 -9.88948 -9.88563 -9.87709 -9.87620 -9.86899 -9.86803 -1.03564 -0.94642 -0.74767 -0.72787 -0.67337 -0.61359 -0.60755 -0.60567 -0.54927 -0.51841 -0.48121 -0.45670 -0.41668 -0.41449 -0.41051 -0.39774 -0.38457 -0.37134 -0.36078 -0.35349 -0.34946 -0.33154 -0.32382 -0.31654 -0.30569 -0.30202 -0.29301 -0.28213 -0.27786 -0.26686 -0.26565 -0.25867 -0.22636 -0.03957 0.03895 0.08874 0.08997 0.10652 0.11310 0.11881 0.12559 0.13699 0.14173 0.14617 0.15716 0.16256 0.16724 0.16768 0.17705 0.18015 0.18861 0.19523 0.20307 0.20752 0.21510 0.22486 0.23264 0.23378 0.23976 0.25025 0.26197 0.27006 0.27766 0.28433 0.30051 0.30719 0.31811 0.32419 0.33326 0.35365 0.35683 0.37070 0.37723 0.38696 0.41134 0.42797 0.43643 0.44152 0.46469 0.48273 0.48594 0.49711 0.51199 0.52529 0.53022 0.53939 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1.08780 0.38041 0.37088 0.26988 1.17423 0.81420 0.72269 0.61886 0.86441 0.91311 0.90729 0.03907 0.19132 0.16580 1.17428 0.81418 0.72478 0.62143 0.86369 0.89929 0.90548 0.04306 0.17303 0.19629 1.17427 0.81417 0.72280 0.63264 0.85506 0.90308 0.91456 0.04091 0.16319 0.17749 1.17432 0.81417 0.72581 0.54181 0.88962 0.86564 0.86522 0.11022 0.02246 0.02497 1.17426 0.81408 0.72809 0.55888 0.88315 0.83810 0.93256 0.02461 0.03710 0.13821 1.17423 0.81431 0.72692 0.68299 0.92184 0.92030 0.87755 0.23976 0.24126 0.13709 1.17423 0.81432 0.72690 0.68268 0.92262 0.87742 0.92173 0.22826 0.14022 0.23633 1.17421 0.81428 0.72651 0.69598 0.89291 0.90096 0.93154 0.17372 0.19508 0.22382 1.17461 0.81390 0.81016 0.22253 0.73979 0.91484 0.80180 0.15402 0.13015 0.09496 0.52047 0.24194 0.52161 0.27348 0.51934 0.27474 0.51984 0.28421 0.51493 0.26573 0.51786 0.28880 0.52328 0.26802 0.51601 0.25601 0.51593 0.27033 0.51640 0.26846 0.51647 0.26403 0.51585 0.26582 0.51554 0.27290 0.51612 0.26677 0.51385 0.25988 0.51408 0.25255 0.51304 0.25778 0.47786 0.14459 0.3147 -0.6636 -1.2119 1.4171 -65.7000 -65.5226 -73.5420 1.6387 -2.3646 -3.5244 2.5549 2.7323 -5.2871 1.6387 -2.3646 -3.5244 37.2442 18.0002 6.7742 26.1967 14.7406 1.5859 1.3420 -1.2538 -10.5428 -7.5720 -2677.3427 -547.1509 -332.2878 89.1420 -13.8891 96.0232 -19.0771 -13.4346 0.3289 -501.9643 -543.5669 -157.9972 -23.8427 -28.4384 3.2578 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:8,9,10,3,4,5,6,7,11,1,2/E:(1,2)/CRV:9.3,11.1/rA:29OO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s6;s7;s1s2s7;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318938 0.000000 4.125569 3.423070 0.000000 5.628723 4.571732 1.546710 0.000000 3.714481 2.945288 1.545723 2.562698 0.000000 6.532759 5.602127 2.630308 1.556107 3.986435 0.000000 2.420993 2.487857 2.592625 3.960126 1.547113 5.221093 0.000000 6.843787 6.416353 3.191606 2.579194 4.586315 1.548468 5.610797 0.000000 6.405082 5.356206 3.174833 2.578633 4.591984 1.548415 5.614236 2.551473 0.000000 3.169890 3.300810 3.963533 5.128585 2.571146 6.530436 1.556887 6.948507 7.035731 0.000000 1.406974 1.251030 3.137638 4.538650 2.530911 5.614380 1.523006 6.157652 5.586991 2.495347 0.000000 3.709708 2.840673 1.107195 2.183742 2.175017 2.888929 2.828409 3.587055 2.847195 4.302899 2.790320 0.000000 4.189289 4.085648 1.108733 2.189281 2.177683 2.873854 2.816612 2.851307 3.529192 4.212748 3.512079 1.781544 0.000000 5.869469 4.391719 2.170226 1.110147 2.779757 2.180516 4.230584 3.521235 2.810284 5.259771 4.633760 2.514944 3.093752 0.000000 6.189292 5.279007 2.174331 1.110903 2.764313 2.179826 4.215023 2.798708 3.521636 5.169141 5.099601 3.092185 2.544831 1.777632 0.000000 4.092229 2.686046 2.181026 2.793927 1.107765 4.267336 2.172540 5.172321 4.727582 2.845605 2.725217 2.522308 3.092918 2.550756 3.090171 0.000000 4.543672 3.985775 2.181042 2.789398 1.108737 4.251614 2.165443 4.689280 5.164992 2.712466 3.469733 3.090870 2.531419 3.112052 2.528460 1.782103 0.000000 7.535254 6.427463 3.536706 2.150099 4.712768 1.111324 6.078313 2.157726 2.158061 7.276920 6.529234 3.862333 3.862100 2.439139 2.447197 4.846790 4.838057 0.000000 2.453898 3.282198 2.787533 4.236049 2.188529 5.315067 1.106452 5.395190 5.764457 2.174508 2.131675 3.090192 2.557327 4.754078 4.427014 3.091085 2.569485 6.249886 0.000000 7.744198 7.318735 4.227180 3.537230 5.663736 2.199342 6.666749 1.106039 2.809258 8.035015 7.118633 4.479691 3.892946 4.353374 3.778632 6.202523 5.790485 2.481009 6.425048 0.000000 7.222596 6.875648 3.478515 2.795974 4.636859 2.205944 5.709787 1.106548 3.522098 6.895843 6.503944 4.148504 3.047891 3.788632 2.559927 5.290282 4.474602 2.530498 5.449787 1.789203 0.000000 6.097387 5.984184 2.946489 2.907449 4.370022 2.206309 5.125204 1.105928 2.812415 6.536772 5.595236 3.219774 2.326383 3.918636 3.259138 5.099065 4.588618 3.094075 4.755370 1.782721 1.788937 0.000000 6.488518 5.076947 3.446571 2.791420 4.640777 2.204886 5.709400 3.521308 1.106196 7.040009 5.542469 2.999521 4.083831 2.569936 3.791956 4.513837 5.293333 2.532332 6.058451 3.828967 4.381134 3.829927 0.000000 7.351802 6.386421 4.215410 3.536679 5.669107 2.199484 6.671090 2.811741 1.106039 8.113419 6.620197 3.898878 4.427852 3.785469 4.354008 5.827399 6.191866 2.479711 6.747682 2.616369 3.830006 3.170285 1.789817 0.000000 5.588479 4.797719 2.929957 2.908683 4.378571 2.206567 5.131408 2.811457 1.105880 6.634352 4.944428 2.342959 3.140505 3.278234 3.914840 4.637232 5.088439 3.094428 5.183196 3.164811 3.831436 2.619650 1.787160 1.783461 0.000000 4.095434 4.289456 4.211841 5.215180 2.814754 6.640820 2.189923 6.933823 7.368043 1.104464 3.458069 4.792280 4.333256 5.441081 5.020335 3.229203 2.499622 7.313845 2.510736 8.035914 6.705683 6.589634 7.452918 8.423482 7.059305 0.000000 2.922474 3.644811 4.791264 6.079677 3.535355 7.408795 2.212743 7.736863 7.813988 1.103901 2.734371 4.998990 4.916606 6.251787 6.173683 3.843972 3.744246 8.222158 2.521220 8.803040 7.720814 7.208593 7.846808 8.873919 7.295883 1.790377 0.000000 3.680468 3.173090 4.305540 5.292075 2.822071 6.764003 2.203771 7.398976 7.208364 1.104916 2.774940 4.569780 4.796368 5.190172 5.367423 2.650189 3.025353 7.415158 3.099057 8.479954 7.381865 7.101357 7.044549 8.310468 6.899758 1.789832 1.793979 0.000000 0.996260 2.385644 4.751580 6.194248 4.449488 7.004815 3.285439 7.403551 6.668058 3.977520 1.970712 4.142137 4.905155 6.335732 6.865913 4.666513 5.367196 8.003073 3.425152 8.240105 7.890001 6.656079 6.662878 7.571457 5.804902 4.974000 3.680043 4.308840 0.000000 1.7934141 0.4438883 0.4071384 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 4921 LenP2D= 16626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.09D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -503.174405688841 -503.305889223703 -0.131483534862 -503.422358886291 -0.116469662587 -502.469244633140 0.953114253150 -503.441996127849 -0.972751494708 -503.548169652897 -0.106173525048 -503.550152144810 -0.001982491913 -503.550405500884 -0.000253356074 -503.550426241767 -0.000020740883 -503.550411072861 0.000015168906 -503.550410443228 0.000000629633 -503.550411292233 -0.000000849005 -503.550411309733 -0.000000017500 -503.550411318848 -0.000000009115 -503.550411319623 -0.000000000776 -503.550411319652 -0.000000000028 -503.550411319643 0.000000000008 -503.550411320 17 5.015804759396e+02 -2.464388646693e+03 8.140882805616e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255334. IVT= 84600 IEndB= 84600 NGot= 4160749568 MDV= 4103082423 LenX= 4103082423 LenY= 4103060666 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23823714e-01 -2.61079024e-01 -4.76808091e-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 8 8 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 0.014011359 -0.001591977 -0.030311125 -0.006844674 0.026498223 0.036487327 0.007352742 -0.001382231 -0.000224787 0.001673526 0.003143473 0.000759773 -0.004592019 0.003781111 0.007714842 0.008938750 -0.000147073 -0.006123786 -0.007613334 -0.002468800 -0.012345986 -0.010692571 -0.001420298 -0.002885760 -0.003971393 0.001420827 0.004922630 0.009552750 0.000601829 0.001403353 -0.013133774 -0.031146068 0.000170400 0.000857687 0.007567199 0.001523702 -0.002556298 -0.000077880 -0.008489842 0.001626005 0.000715948 0.008175176 -0.001279557 -0.008091983 -0.001546598 0.002384085 0.001020005 0.006644419 0.001634239 -0.007470312 -0.002011818 -0.006123752 -0.003362665 0.003476288 0.001473633 -0.000285267 -0.007508682 -0.006392437 0.002284496 -0.003566104 0.001073751 -0.006911405 -0.003023140 0.005357045 0.002796278 -0.002069585 0.001660406 0.002521899 0.007207313 -0.005945148 0.003822671 -0.001555094 0.005286405 0.002384888 -0.003167257 -0.002312877 -0.005203035 -0.001346003 0.005894587 0.000346942 -0.003310775 0.000198356 -0.000287922 0.006725567 0.002482512 0.010941128 0.004275553 0.036487327 0.008438156 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -503.558448813974 -503.558561693322 -0.000112879348 -503.558559906418 0.000001786904 -503.558562306513 -0.000002400095 -503.558519208172 0.000043098341 -503.558519214607 -0.000000006435 -503.558519330414 -0.000000115807 -503.558519338706 -0.000000008292 -503.558519357913 -0.000000019207 -503.558519358445 -0.000000000533 -503.558519358456 -0.000000000011 -503.558519358 11 5.009435746662e+02 -2.444874696585e+03 8.047299113179e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255334. IVT= 84600 IEndB= 84600 NGot= 4160749568 MDV= 4103082423 LenX= 4103082423 LenY= 4103060666 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= 10731 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 O O O O O O O O O O O O O O O O O O O O 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 -18.809134 -18.765634 -10.033759 -9.922282 -9.896325 -9.895769 -9.893257 -9.884739 -9.883502 -9.875362 -9.873564 -1.014115 -0.933811 -0.745037 -0.721501 -0.671465 -0.609481 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1.212922 1.233417 1.240290 1.268110 1.308396 1.335449 1.358072 1.482496 1.611396 1.719176 22.393926 22.503433 22.563842 22.610473 22.635664 22.643628 22.669182 22.684466 22.695859 41.457665 41.540717 29.116148 29.117056 15.957304 15.957439 15.956846 15.960306 15.957594 15.957748 15.958115 15.957313 15.957300 2.508922 2.858326 1.383052 1.345783 1.398154 1.453165 1.340943 1.606863 1.415828 1.586604 1.307794 1.240417 1.855415 1.405318 1.048443 1.306962 1.107183 1.063135 1.270641 1.433384 1.416209 1.096839 1.447467 1.239572 1.261828 1.266076 1.224462 1.198145 2.180071 1.317979 1.302903 1.327795 2.402942 2.299897 1.540032 1.053579 1.124271 1.012460 1.005820 1.079961 1.139957 1.793561 1.108682 0.922330 1.224858 1.238198 1.196890 1.152730 1.096149 1.111474 1.203760 1.130121 1.425123 1.357868 1.380591 1.412015 1.196984 1.228404 1.406160 1.405152 1.499026 1.220641 1.749154 1.188846 1.440044 1.569664 1.414860 1.618151 1.289316 1.785227 1.564766 1.709360 1.715172 1.765551 2.098733 1.920598 2.082445 2.117965 1.957183 2.505516 2.081158 2.731305 2.564099 2.056858 2.139963 1.747753 1.677173 1.974921 2.674890 2.497733 2.134334 2.311055 2.554648 2.710969 2.919374 2.729242 2.914215 3.017646 3.032052 2.837202 3.149793 2.836146 2.863947 3.043187 2.580931 2.888665 2.888725 2.671373 2.625341 2.614767 2.618348 2.677985 2.603242 2.615433 2.682253 2.662623 2.662948 2.733156 2.723139 2.789530 2.801278 2.890399 4.803747 5.161656 57.405245 57.414336 57.410873 57.405662 57.397343 57.394870 57.386114 57.379721 57.372968 105.854124 105.841551 5.009435746662D+02 PT871.300S 2017-05-12T01:40:55.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O 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 -0.395866 -0.224952 -0.410966 -0.415510 -0.398164 -0.034222 -0.129043 -0.736249 -0.724722 -0.729012 0.143255 0.237590 0.204912 0.205913 0.195955 0.219335 0.193339 0.208700 0.227977 0.213737 0.215135 0.219505 0.218329 0.211556 0.217115 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13239 0.85935 0.95567 0.88941 1.19566 1.06372 1.18018 0.44337 0.28059 0.41838 1.13254 0.85915 0.97725 0.84974 1.08850 1.21379 1.07324 0.39366 0.38141 0.26717 1.17428 0.81422 0.72187 0.63014 0.85856 0.90415 0.89930 0.04811 0.18267 0.17229 1.17433 0.81420 0.72347 0.63482 0.85612 0.89344 0.89659 0.04267 0.17065 0.18255 1.17430 0.81420 0.72204 0.64591 0.84793 0.89885 0.90970 0.04235 0.16846 0.16612 1.17437 0.81417 0.72370 0.56264 0.87756 0.85660 0.86219 0.09846 0.02617 0.03621 1.17430 0.81408 0.72698 0.57993 0.87526 0.82908 0.92730 0.02783 0.03227 0.14652 1.17427 0.81434 0.72538 0.69170 0.91356 0.91304 0.87245 0.23321 0.23305 0.14535 1.17427 0.81434 0.72524 0.69318 0.91603 0.86897 0.91508 0.22911 0.14028 0.23748 1.17426 0.81430 0.72526 0.70885 0.88426 0.89040 0.92714 0.17504 0.19146 0.22307 1.17474 0.81386 0.81200 0.26224 0.72381 0.88768 0.79370 0.16083 0.12272 0.08782 0.51518 0.25634 0.51503 0.28693 0.51402 0.28676 0.51431 0.29792 0.51029 0.27132 0.51340 0.29280 0.51774 0.28559 0.51168 0.25128 0.51126 0.27736 0.51154 0.27780 0.51176 0.27655 0.51125 0.27345 0.51133 0.27993 0.51168 0.27503 0.51011 0.26628 0.50998 0.25548 0.50920 0.26325 0.47380 0.15353 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 O O 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 -0.418701 -0.236457 -0.405590 -0.388831 -0.389865 -0.032066 -0.133548 -0.716349 -0.713988 -0.714033 0.160602 0.228482 0.198040 0.199221 0.187769 0.218395 0.193804 0.196669 0.237038 0.211373 0.210659 0.211684 0.215300 0.208739 0.213293 0.223602 0.234540 0.227554 0.372665 0.00000 7.44156316e-02 -3.51684041e-01 -4.31272591e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1891 -0.8939 -1.0962 1.4270 -66.1001 -65.9375 -74.3172 0.8700 -2.0521 -2.7084 2.6848 2.8474 -5.5323 0.8700 -2.0521 -2.7084 35.8729 17.1813 1.9242 25.0625 13.9366 1.0991 -1.7579 -3.3598 -8.7992 -5.6926 -2812.1094 -555.5410 -331.8923 83.6692 -33.3640 93.6989 -23.7051 -41.7606 -12.5334 -524.2033 -574.2243 -163.2337 -21.5175 -30.8419 -4.7563 0 -503.5585194 8.177E-9 3.688E-5 1.9961096,2.1169833,-4.1130928,0.6467953,-1.5256952,-2.013664 C01 [X(C9H18O2)] 0.0744156 -0.351684 -0.4312726 @ -0.000056471 -0.000055010 0.000006269 -0.000031255 0.000059850 0.000160648 -0.000001128 -0.000016567 -0.000002550 0.000045201 0.000014570 0.000016897 -0.000042561 0.000039184 0.000043884 0.000042045 -0.000014296 -0.000047156 0.000057052 -0.000084053 -0.000084035 -0.000021591 0.000004540 0.000000662 -0.000034264 -0.000000441 0.000020207 -0.000064226 0.000065999 0.000022719 0.000057615 -0.000000400 -0.000126539 -0.000002562 0.000022685 0.000009563 -0.000006222 0.000015101 -0.000046300 -0.000008763 0.000008741 0.000041229 -0.000008351 -0.000018968 -0.000005174 0.000006139 -0.000003993 0.000005505 0.000004913 -0.000055579 -0.000020042 -0.000027249 -0.000007120 0.000012248 -0.000001862 0.000012151 -0.000002608 -0.000027565 0.000002430 -0.000004388 0.000003117 -0.000020176 -0.000001198 0.000040723 0.000022648 -0.000020464 0.000009209 0.000007615 0.000029154 -0.000020830 0.000018353 0.000009112 0.000020480 -0.000010670 -0.000027714 -0.000004122 -0.000026458 -0.000016217 0.000038178 -0.000006669 -0.000004656 0.000017106 -0.000004217 0.000023992 0.000017242 0.000030751 0.000006950 140.0951 AuxInfo=1/0/N:8,9,10,3,4,5,6,7,11,1,2/E:(1,2)/CRV:9.3,11.1/rA:29OO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s6;s7;s1s2s7;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000043222 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:8,9,10,3,4,5,6,7,11,1,2/E:(1,2)/CRV:9.3,11.1/rA:29OO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s6;s7;s1s2s7;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9606.inp" -scrdir="/scratch/" chk=000043222-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000043222 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 16 16 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 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000163 0.000046 0.095915 0.031993 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.574023e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 635.6426711244 146 336 146 44 44 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 29 29 29 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 0 140.0951 AuxInfo=1/0/N:8,9,10,3,4,5,6,7,11,1,2/E:(1,2)/CRV:9.3,11.1/rA:29OO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s6;s7;s1s2s7;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318938 0.000000 4.125569 3.423071 0.000000 5.628722 4.571732 1.546710 0.000000 3.714481 2.945288 1.545723 2.562698 0.000000 6.532759 5.602127 2.630308 1.556108 3.986435 0.000000 2.420993 2.487857 2.592625 3.960125 1.547113 5.221093 0.000000 6.843787 6.416353 3.191606 2.579194 4.586315 1.548468 5.610797 0.000000 6.405082 5.356207 3.174834 2.578633 4.591985 1.548416 5.614236 2.551473 0.000000 3.169889 3.300811 3.963534 5.128585 2.571147 6.530437 1.556887 6.948507 7.035732 0.000000 1.406974 1.251030 3.137638 4.538649 2.530911 5.614380 1.523006 6.157652 5.586991 2.495347 0.000000 3.709709 2.840674 1.107196 2.183742 2.175017 2.888929 2.828409 3.587055 2.847195 4.302900 2.790320 0.000000 4.189289 4.085649 1.108733 2.189281 2.177684 2.873853 2.816612 2.851306 3.529192 4.212748 3.512079 1.781544 0.000000 5.869469 4.391719 2.170226 1.110146 2.779756 2.180516 4.230583 3.521235 2.810285 5.259771 4.633759 2.514944 3.093751 0.000000 6.189293 5.279008 2.174331 1.110904 2.764313 2.179826 4.215023 2.798708 3.521636 5.169142 5.099601 3.092185 2.544831 1.777632 0.000000 4.092229 2.686047 2.181025 2.793926 1.107764 4.267336 2.172540 5.172320 4.727582 2.845606 2.725217 2.522308 3.092918 2.550755 3.090171 0.000000 4.543672 3.985776 2.181042 2.789398 1.108737 4.251614 2.165443 4.689279 5.164992 2.712467 3.469733 3.090870 2.531419 3.112052 2.528460 1.782103 0.000000 7.535254 6.427463 3.536706 2.150100 4.712768 1.111324 6.078313 2.157726 2.158061 7.276921 6.529234 3.862332 3.862100 2.439139 2.447197 4.846790 4.838057 0.000000 2.453897 3.282199 2.787533 4.236049 2.188529 5.315067 1.106452 5.395190 5.764457 2.174507 2.131675 3.090193 2.557327 4.754077 4.427014 3.091085 2.569485 6.249886 0.000000 7.744197 7.318735 4.227180 3.537231 5.663736 2.199342 6.666748 1.106038 2.809258 8.035015 7.118633 4.479691 3.892945 4.353374 3.778632 6.202523 5.790484 2.481010 6.425048 0.000000 7.222596 6.875649 3.478515 2.795975 4.636860 2.205944 5.709787 1.106548 3.522098 6.895843 6.503944 4.148504 3.047891 3.788632 2.559927 5.290282 4.474602 2.530499 5.449787 1.789203 0.000000 6.097387 5.984185 2.946488 2.907449 4.370022 2.206309 5.125204 1.105928 2.812415 6.536772 5.595235 3.219774 2.326382 3.918636 3.259138 5.099064 4.588617 3.094075 4.755370 1.782721 1.788937 0.000000 6.488518 5.076947 3.446571 2.791420 4.640777 2.204886 5.709399 3.521308 1.106196 7.040009 5.542469 2.999521 4.083831 2.569936 3.791956 4.513837 5.293333 2.532332 6.058451 3.828968 4.381134 3.829928 0.000000 7.351802 6.386421 4.215410 3.536678 5.669107 2.199484 6.671089 2.811741 1.106038 8.113419 6.620197 3.898877 4.427852 3.785468 4.354008 5.827398 6.191865 2.479710 6.747682 2.616370 3.830006 3.170286 1.789817 0.000000 5.588479 4.797719 2.929957 2.908683 4.378571 2.206567 5.131407 2.811458 1.105880 6.634352 4.944428 2.342959 3.140505 3.278234 3.914840 4.637231 5.088438 3.094428 5.183196 3.164811 3.831437 2.619650 1.787161 1.783461 0.000000 4.095434 4.289456 4.211841 5.215180 2.814754 6.640820 2.189924 6.933823 7.368044 1.104464 3.458069 4.792281 4.333256 5.441081 5.020335 3.229204 2.499623 7.313845 2.510736 8.035914 6.705684 6.589634 7.452919 8.423482 7.059305 0.000000 2.922474 3.644811 4.791265 6.079678 3.535355 7.408796 2.212744 7.736864 7.813988 1.103901 2.734372 4.998991 4.916606 6.251787 6.173683 3.843972 3.744247 8.222159 2.521220 8.803040 7.720815 7.208593 7.846809 8.873919 7.295883 1.790377 0.000000 3.680468 3.173091 4.305540 5.292074 2.822071 6.764002 2.203772 7.398975 7.208364 1.104917 2.774940 4.569780 4.796368 5.190172 5.367423 2.650189 3.025353 7.415158 3.099056 8.479953 7.381865 7.101357 7.044549 8.310468 6.899757 1.789832 1.793979 0.000000 0.996260 2.385643 4.751580 6.194247 4.449488 7.004814 3.285438 7.403550 6.668058 3.977520 1.970711 4.142137 4.905155 6.335731 6.865913 4.666513 5.367195 8.003073 3.425151 8.240105 7.890000 6.656078 6.662878 7.571457 5.804902 4.974000 3.680043 4.308840 0.000000 C9H18O2 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 0 140.0951 AuxInfo=1/0/N:8,9,10,3,4,5,6,7,11,1,2/E:(1,2)/CRV:9.3,11.1/rA:29OO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s6;s7;s1s2s7;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7934139 0.4438883 0.4071384 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= 5253 NPrTT= 25936 LenC2= 4921 LenP2D= 16626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.09D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -503.200374260949 -503.324232492303 -0.123858231354 -503.418930355191 -0.094697862888 -502.552944355279 0.865985999912 -503.468552181933 -0.915607826654 -503.554896496698 -0.086344314765 -503.557910807663 -0.003014310965 -503.558488784328 -0.000577976665 -503.558516335570 -0.000027551242 -503.558518311165 -0.000001975595 -503.558517449027 0.000000862138 -503.558518516118 -0.000001067092 -503.558518533448 -0.000000017329 -503.558518542447 -0.000000008999 -503.558518543743 -0.000000001296 -503.558518543766 -0.000000000024 -503.558518543766 0.000000000000 -503.558518544 17 5.009435589065e+02 -2.444874623586e+03 8.047298750112e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255582. IVT= 84848 IEndB= 84848 NGot= 4160749568 MDV= 4103082175 LenX= 4103082175 LenY= 4103060418 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= 10731 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 4160749128 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179152. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.99D-15 1.11D-09 XBig12= 1.02D+02 4.27D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.99D-15 1.11D-09 XBig12= 1.14D+01 9.90D-01. 87 vectors produced by pass 2 Test12= 4.99D-15 1.11D-09 XBig12= 3.10D-02 3.41D-02. 87 vectors produced by pass 3 Test12= 4.99D-15 1.11D-09 XBig12= 7.05D-06 2.67D-04. 34 vectors produced by pass 4 Test12= 4.99D-15 1.11D-09 XBig12= 3.79D-10 2.20D-06. 3 vectors produced by pass 5 Test12= 4.99D-15 1.11D-09 XBig12= 1.25D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 385 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.865 0.795 101.564 -2.953 -0.846 93.165 150.710 -2.196 161.000 -12.775 -7.706 173.848 (Enter /mnt/data/applications/G09/g09/l716.exe) PT741.800S 2017-05-12T01:42:59.000+02:00 -18.80914 -18.76564 -10.03376 -9.92228 -9.89632 -9.89577 -9.89325 -9.88474 -9.88351 -9.87537 -9.87356 -1.01412 -0.93381 -0.74504 -0.72150 -0.67146 -0.60948 -0.60534 -0.59900 -0.54528 -0.50850 -0.47996 -0.45586 -0.41391 -0.40959 -0.40568 -0.39363 -0.38203 -0.37030 -0.35785 -0.35236 -0.34519 -0.33118 -0.32424 -0.31950 -0.30689 -0.30412 -0.29540 -0.28605 -0.27515 -0.26860 -0.26641 -0.25868 -0.23057 -0.05079 0.03836 0.08194 0.08550 0.10177 0.11064 0.11486 0.11939 0.12567 0.13361 0.14336 0.15237 0.15493 0.15614 0.16344 0.16998 0.17426 0.18021 0.18880 0.19498 0.19999 0.20643 0.21254 0.22413 0.22658 0.22923 0.24427 0.25039 0.26586 0.27047 0.28066 0.29453 0.30355 0.31333 0.31822 0.33242 0.34972 0.35417 0.37024 0.37048 0.38748 0.40158 0.40899 0.42526 0.43181 0.45326 0.47098 0.47427 0.48729 0.49250 0.51699 0.52340 0.53748 0.55139 0.56414 0.60218 0.64746 0.69403 0.71892 0.76831 0.80635 0.83104 0.85338 0.85437 0.89131 0.93740 0.95415 0.95642 0.99626 1.00813 1.02096 1.03185 1.03928 1.05941 1.06641 1.08259 1.09606 1.10426 1.12677 1.14037 1.17928 1.21292 1.23342 1.24029 1.26811 1.30840 1.33544 1.35807 1.48249 1.61140 1.71918 22.39392 22.50343 22.56384 22.61047 22.63566 22.64363 22.66918 22.68447 22.69586 41.45766 41.54071 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 O O 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 -0.418705 -0.236460 -0.405535 -0.389033 -0.389751 -0.032043 -0.133640 -0.716323 -0.714038 -0.714009 0.160632 0.228470 0.198037 0.199260 0.187812 0.218370 0.193789 0.196684 0.237052 0.211363 0.210676 0.211677 0.215305 0.208757 0.213305 0.223600 0.234535 0.227549 0.372666 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.046039 -0.236460 0.020972 -0.001960 0.022408 0.164641 0.103412 -0.082608 -0.076672 -0.028326 0.160632 0.00000 -6.81300458e-02 -3.78715024e-01 4.08790028e-01 1.13865271e+02 7.94883130e-01 1.01563928e+02 -2.95321361e+00 -8.46128665e-01 9.31650266e+01 -18.0371 -8.4190 0.0006 0.0007 0.0008 5.0574 14.3224 20.1770 47.8457 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0026 20.1069 47.7932 87.2197 107.6775 111.8113 200.6206 204.6423 216.5146 221.9967 236.4952 269.8259 290.5335 352.8494 362.5637 401.5184 480.9742 549.9751 577.7345 611.2200 714.6077 728.9531 757.3276 788.5871 836.2222 909.2169 915.9126 949.4749 956.0849 978.0728 985.7373 1030.4848 1036.3135 1046.8558 1077.4215 1107.4543 1133.7974 1157.4265 1192.4417 1194.9358 1241.3018 1246.9782 1274.6915 1285.0662 1293.6707 1319.9781 1335.2600 1342.8950 1361.4957 1363.2832 1372.8123 1386.8609 1390.3378 1454.0327 1457.5691 1463.9936 1473.4780 1476.7305 1477.9030 1481.8035 1482.7946 1489.7036 1661.9539 2944.7362 2962.9183 2968.9010 2971.2733 2974.4304 2979.6355 2986.7345 2999.5826 3013.2380 3027.7503 3052.4140 3063.6798 3064.6106 3068.5739 3072.0706 3088.2784 3093.2044 3505.5279 3.0031 8.5701 3.6132 3.2669 1.8250 2.3726 1.7032 1.6188 1.7101 1.4049 1.0720 3.0590 3.3528 2.0099 2.2689 3.0531 3.4168 2.4283 3.2478 1.2528 2.7502 1.6054 1.9511 3.0003 1.4184 1.2476 1.7887 1.3815 1.8068 2.2475 1.7344 1.9747 2.1975 2.1407 2.1851 1.5361 2.0228 2.1984 1.8901 1.5091 1.4980 1.3939 1.2422 1.3497 1.1007 1.5182 1.4578 1.4059 1.6123 1.4836 1.2183 1.2490 1.2219 1.0780 1.0741 1.0455 1.0484 1.0576 1.0874 1.0654 1.0495 1.0561 8.0878 1.0665 1.0724 1.0353 1.0567 1.0420 1.0602 1.0349 1.0976 1.0874 1.0974 1.1037 1.1000 1.0997 1.0992 1.0985 1.1004 1.1007 1.0638 0.0003 0.0020 0.0049 0.0146 0.0125 0.0175 0.0404 0.0399 0.0472 0.0408 0.0353 0.1312 0.1667 0.1474 0.1757 0.2900 0.4657 0.4328 0.6387 0.2758 0.8275 0.5026 0.6593 1.0993 0.5844 0.6076 0.8841 0.7338 0.9731 1.2668 0.9929 1.2355 1.3905 1.3822 1.4945 1.1100 1.5321 1.7352 1.5835 1.2696 1.3599 1.2770 1.1892 1.3132 1.0853 1.5585 1.5314 1.4938 1.7609 1.6245 1.3528 1.4154 1.3917 1.3428 1.3445 1.3202 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