Gaussian 09 GINC-KIMIK2034 CBGUSER 000228677 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 144.0838 0 1 AuxInfo=1/0/N:9,10,8,11,6,5,4,7,3,2,1/E:(1,2)/CRV:8.3,9.1/rA:27OOO1CCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;s1;;s2s4;s1s3s5;s4;s5;s5;s2;s4;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24161.inp" -scrdir="/scratch/" chk=000228677.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228677 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 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 5 5 5 6 6 8 8 8 9 9 9 10 10 10 11 11 11 4 7 6 11 7 6 8 12 7 9 10 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 1.4742 1.3765 1.4485 1.4382 1.2068 1.5347 1.5161 1.1171 1.5246 1.5281 1.528 1.1218 1.1062 1.1018 1.1013 1.0971 1.0961 1.0962 1.0993 1.097 1.0964 1.0965 1.0994 1.0977 1.0935 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 1 1 1 6 6 8 7 7 7 9 9 10 2 2 2 4 4 14 1 1 3 4 4 4 16 16 17 5 5 5 19 19 20 5 5 5 22 22 23 2 2 2 25 25 26 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 7 11 6 8 12 8 12 12 9 10 13 10 13 13 4 14 15 14 15 15 3 5 5 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 118.6988 113.5094 102.3175 108.4093 107.8361 114.3335 111.0049 112.243 108.3149 108.4757 108.8506 112.4229 109.3373 109.3704 102.9795 110.203 108.9812 111.2833 113.3559 109.8173 121.9451 108.0648 129.9901 110.5426 111.3073 112.1485 107.2277 107.2154 108.1813 111.0606 111.6085 111.7039 107.3204 107.5239 107.3961 111.035 111.7382 111.5688 107.5229 107.2889 107.4609 102.4205 110.7444 110.685 110.6843 110.6428 111.3405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 11 11 11 6 6 6 1 1 1 8 8 8 12 12 12 1 1 1 6 6 6 12 12 12 9 9 10 10 13 13 7 7 7 10 10 10 13 13 13 7 7 7 9 9 9 13 13 13 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 4 4 4 7 7 6 6 6 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 8 12 3 5 4 14 15 25 26 27 2 14 15 2 14 15 2 14 15 16 17 18 16 17 18 16 17 18 1 3 1 3 1 3 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 160.1064 -78.7503 42.998 1.0678 -178.8731 172.4555 53.6568 -66.9134 179.774 61.7284 -62.2553 -124.7937 -6.751 117.6185 118.2375 -123.7198 0.6497 -9.98 108.0626 -127.5679 66.9588 -173.9866 -52.6302 -179.6335 -60.5788 60.7775 -52.0463 67.0083 -171.6353 117.4223 -62.5122 -120.2863 59.7792 -1.366 178.6994 178.0455 58.3316 -61.9183 58.1975 -61.5164 178.2337 -63.4747 176.8114 56.5616 -177.3932 62.5662 -57.7628 -57.6385 -177.6792 61.9918 64.0148 -56.0259 -176.3548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4539 LenP2D= 15318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.65D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00223 0.00373 0.00391 0.00478 0.00610 0.00695 0.01165 0.02041 0.04034 0.04118 0.04168 0.04485 0.05196 0.05460 0.05540 0.05564 0.05636 0.05677 0.05718 0.05744 0.05869 0.05904 0.07369 0.10007 0.10516 0.11784 0.13439 0.14857 0.15100 0.15811 0.15938 0.15981 0.15997 0.16002 0.16035 0.16089 0.16107 0.16264 0.16458 0.16634 0.17109 0.17893 0.19450 0.20314 0.22699 0.24485 0.25538 0.26257 0.28136 0.29256 0.29916 0.30584 0.31655 0.31983 0.32882 0.33213 0.33387 0.33612 0.33764 0.33853 0.33927 0.34035 0.34067 0.34097 0.34130 0.34194 0.34279 0.34414 0.35219 0.36245 0.39488 0.41569 0.46449 0.97616 RFO step: Lambda=-1.08014303D-08. 1 2 3 0.00158717 0.00000118 0.00000000 0.00000076 0.00000031 0.00000031 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 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 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 2.84324 2.64726 2.76747 2.76070 2.36722 2.89708 2.89212 2.08798 2.88453 2.92287 2.93750 2.08741 2.10048 2.10253 2.08399 2.08592 2.08825 2.08795 2.08617 2.08790 2.08765 2.08773 2.08755 2.08091 2.09959 2.09940 2.03963 1.95833 1.81444 1.91849 1.88615 1.98691 1.92247 1.92982 1.92233 1.89615 1.88009 1.94117 1.92294 1.89983 1.85626 1.93351 1.93226 1.91814 1.92834 1.89546 2.15105 1.93762 2.19429 1.93449 1.90064 1.92991 1.89960 1.90433 1.89418 1.92115 1.92405 1.94704 1.89668 1.88827 1.88538 1.91575 1.94586 1.92650 1.88897 1.89203 1.89348 1.85514 1.94556 1.94572 1.91007 1.90885 1.89784 2.65757 -1.49254 0.61501 -0.02972 3.08987 3.13762 1.05379 -1.05015 3.14089 1.06081 -1.06360 -3.05940 -0.96557 1.12583 1.13664 -3.05272 -0.96132 -1.04229 1.05154 -3.14025 1.16984 -3.02413 -0.94436 -3.08617 -0.99696 1.08282 -0.91118 1.17804 -3.02538 2.34478 -0.81948 -1.80829 1.31064 0.24706 -2.91720 3.08575 0.99363 -1.10105 0.98251 -1.10961 3.07889 -1.12578 3.06529 0.97061 3.11878 1.02586 -1.07992 -1.04580 -3.13872 1.03869 1.07601 -1.01690 -3.12268 -0.00001 0.00005 -0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 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 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 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 -0.00005 0.00009 -0.00005 0.00001 -0.00003 -0.00002 0.00002 0.00000 -0.00003 -0.00004 0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00003 -0.00002 0.00004 0.00001 0.00000 -0.00005 0.00008 -0.00010 -0.00002 -0.00004 0.00010 -0.00003 -0.00001 0.00004 0.00001 -0.00001 -0.00001 -0.00002 -0.00005 0.00000 0.00005 -0.00002 0.00007 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00005 0.00000 0.00004 -0.00002 0.00004 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00031 -0.00028 -0.00034 -0.00010 -0.00031 -0.00010 -0.00011 -0.00012 -0.00009 -0.00009 -0.00009 -0.00008 -0.00004 -0.00008 -0.00008 -0.00004 -0.00008 -0.00002 0.00002 -0.00002 -0.00009 -0.00009 -0.00005 -0.00006 -0.00006 -0.00002 -0.00009 -0.00009 -0.00006 0.00232 0.00210 0.00226 0.00205 0.00216 0.00194 0.00000 0.00001 0.00001 0.00009 0.00010 0.00010 0.00008 0.00009 0.00009 -0.00014 -0.00015 -0.00017 -0.00012 -0.00014 -0.00015 -0.00004 -0.00005 -0.00007 -0.00003 0.00007 -0.00004 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00004 0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00005 0.00001 -0.00005 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00003 -0.00007 0.00000 0.00001 0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00004 0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00004 -0.00004 -0.00001 0.00001 -0.00001 -0.00009 0.00010 0.00001 -0.00001 0.00001 -0.00001 0.00011 -0.00004 -0.00003 -0.00002 -0.00002 0.00000 -0.00002 -0.00003 0.00001 0.00002 0.00002 0.00010 0.00008 0.00009 0.00006 0.00005 0.00006 0.00006 0.00006 -0.00007 -0.00008 -0.00006 0.00005 0.00008 0.00001 0.00010 0.00013 0.00006 0.00008 0.00011 0.00004 -0.00011 -0.00015 -0.00012 -0.00013 -0.00017 -0.00014 -0.00012 -0.00016 -0.00013 0.00014 0.00013 0.00008 0.00006 0.00011 0.00010 0.00026 0.00031 0.00030 0.00027 0.00032 0.00031 0.00031 0.00036 0.00035 0.00009 0.00006 0.00004 0.00008 0.00005 0.00003 0.00004 0.00001 -0.00001 -0.00008 0.00016 -0.00009 0.00000 -0.00006 -0.00002 0.00003 0.00000 -0.00002 0.00000 0.00004 -0.00002 0.00002 0.00003 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00004 -0.00007 0.00006 0.00001 -0.00001 -0.00003 0.00009 -0.00008 0.00001 -0.00010 0.00010 -0.00003 0.00000 0.00007 0.00005 -0.00003 -0.00003 -0.00006 0.00000 -0.00004 0.00003 -0.00003 0.00007 0.00000 -0.00006 -0.00001 0.00002 -0.00001 -0.00007 0.00008 -0.00001 0.00001 0.00001 -0.00002 0.00006 -0.00004 0.00002 -0.00004 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00021 -0.00021 -0.00024 -0.00004 -0.00026 -0.00005 -0.00005 -0.00005 -0.00016 -0.00016 -0.00016 -0.00003 0.00004 -0.00007 0.00002 0.00009 -0.00002 0.00006 0.00013 0.00002 -0.00020 -0.00024 -0.00017 -0.00019 -0.00023 -0.00016 -0.00021 -0.00025 -0.00018 0.00246 0.00223 0.00234 0.00211 0.00227 0.00205 0.00026 0.00033 0.00031 0.00036 0.00042 0.00041 0.00039 0.00046 0.00044 -0.00005 -0.00009 -0.00013 -0.00004 -0.00009 -0.00013 0.00000 -0.00004 -0.00008 2.84317 2.64742 2.76738 2.76071 2.36716 2.89706 2.89215 2.08798 2.88451 2.92287 2.93753 2.08739 2.10050 2.10255 2.08402 2.08591 2.08825 2.08797 2.08617 2.08790 2.08764 2.08774 2.08755 2.08091 2.09959 2.09939 2.03962 1.95838 1.81448 1.91843 1.88621 1.98692 1.92246 1.92979 1.92242 1.89608 1.88010 1.94107 1.92304 1.89981 1.85626 1.93358 1.93230 1.91811 1.92831 1.89540 2.15105 1.93758 2.19432 1.93447 1.90071 1.92991 1.89954 1.90432 1.89420 1.92114 1.92397 1.94712 1.89667 1.88828 1.88539 1.91573 1.94593 1.92647 1.88899 1.89199 1.89350 1.85514 1.94555 1.94570 1.91008 1.90887 1.89785 2.65737 -1.49275 0.61476 -0.02976 3.08961 3.13757 1.05374 -1.05020 3.14073 1.06065 -1.06376 -3.05943 -0.96553 1.12576 1.13666 -3.05263 -0.96134 -1.04223 1.05166 -3.14023 1.16965 -3.02437 -0.94452 -3.08636 -0.99718 1.08266 -0.91139 1.17778 -3.02556 2.34723 -0.81725 -1.80595 1.31275 0.24933 -2.91516 3.08601 0.99396 -1.10074 0.98287 -1.10919 3.07930 -1.12539 3.06575 0.97105 3.11873 1.02577 -1.08005 -1.04584 -3.13880 1.03856 1.07602 -1.01695 -3.12277 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000007 0.005300 0.001587 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.714623e-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 1 1 2 2 3 4 4 4 5 5 5 5 6 6 8 8 8 9 9 9 10 10 10 11 11 11 4 7 6 11 7 6 8 12 7 9 10 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 1.5046 1.4009 1.4645 1.4609 1.2527 1.5331 1.5304 1.1049 1.5264 1.5467 1.5545 1.1046 1.1115 1.1126 1.1028 1.1038 1.1051 1.1049 1.104 1.1049 1.1047 1.1048 1.1047 1.1012 1.1111 1.111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 6 1 1 1 6 6 8 7 7 7 9 9 10 2 2 2 4 4 14 1 1 3 4 4 4 16 16 17 5 5 5 19 19 20 5 5 5 22 22 23 2 2 2 25 25 26 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 7 11 6 8 12 8 12 12 9 10 13 10 13 13 4 14 15 14 15 15 3 5 5 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 116.8619 112.204 103.96 109.9215 108.0685 113.8414 110.1494 110.5706 110.1411 108.6415 107.7214 111.2207 110.1763 108.8525 106.356 110.7821 110.7102 109.9011 110.4855 108.6021 123.2458 111.0172 125.7236 110.8382 108.8985 110.5757 108.8391 109.1102 108.5284 110.0738 110.2398 111.557 108.6719 108.19 108.0241 109.7644 111.4897 110.3806 108.2302 108.4051 108.4885 106.2915 111.4722 111.4818 109.4391 109.3693 108.738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 4 4 11 11 11 6 6 6 1 1 1 8 8 8 12 12 12 1 1 1 6 6 6 12 12 12 9 9 10 10 13 13 7 7 7 10 10 10 13 13 13 7 7 7 9 9 9 13 13 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 4 4 4 7 7 6 6 6 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 6 8 12 3 5 4 14 15 25 26 27 2 14 15 2 14 15 2 14 15 16 17 18 16 17 18 16 17 18 1 3 1 3 1 3 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 152.2678 -85.5164 35.2373 -1.7028 177.0366 179.7724 60.378 -60.169 179.9596 60.7801 -60.94 -175.2906 -55.3231 64.5053 65.1245 -174.908 -55.0795 -59.7188 60.2487 -179.9229 67.0272 -173.2697 -54.1076 -176.8245 -57.1213 62.0408 -52.2066 67.4965 -173.3414 134.3458 -46.9529 -103.6074 75.0939 14.1553 -167.1434 176.8004 56.9309 -63.0856 56.2935 -63.5761 176.4075 -64.5023 175.6282 55.6117 178.6928 58.7775 -61.875 -59.9199 -179.8352 59.5123 61.6511 -58.2642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.0838 AuxInfo=1/0/N:9,10,8,11,6,5,4,7,3,2,1/E:(1,2)/CRV:8.3,9.1/rA:27OOO1CCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;s1;;s2s4;s1s3s5;s4;s5;s5;s2;s4;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.333972 0.000000 2.260231 4.676035 0.000000 1.474203 2.334976 2.736233 0.000000 2.349595 5.491352 2.478998 3.749662 0.000000 2.343928 1.448484 4.152469 1.534734 4.623537 0.000000 1.376465 4.394024 1.206750 2.452913 1.524611 3.629731 0.000000 2.425632 3.452532 3.153118 1.516148 4.404387 2.563530 3.111669 0.000000 3.388004 6.019315 3.074330 4.659114 1.528131 5.451334 2.474642 5.560205 0.000000 3.414395 6.722362 3.059233 4.697002 1.527989 5.727600 2.477034 4.913441 2.539929 0.000000 4.478910 1.438182 6.017481 3.672657 6.524733 2.414215 5.613160 4.741038 6.956824 7.833027 0.000000 2.104771 2.300051 2.510971 1.117113 4.038852 2.198282 2.616830 2.197477 4.644862 5.059150 3.720516 0.000000 2.327214 5.327724 3.321734 3.798567 1.121815 4.328189 2.165209 4.528882 2.174614 2.174920 6.188800 4.305326 0.000000 2.292194 2.104384 4.392754 2.193514 4.261172 1.106181 3.607398 3.333225 5.023605 5.467130 2.640906 2.876922 3.747559 0.000000 3.110326 2.085718 4.923193 2.215869 5.395703 1.101789 4.422912 2.622513 6.378616 6.338040 2.722893 3.003872 5.026931 1.806644 0.000000 2.738421 4.275361 2.620869 2.164087 4.242831 3.511281 2.910764 1.101262 5.366755 4.516676 5.645941 2.495740 4.615547 4.204545 3.707024 0.000000 3.392772 3.433501 4.017727 2.170513 5.469239 2.843255 4.120405 1.097089 6.556474 5.996546 4.644394 2.598631 5.582555 3.816581 2.638207 1.769756 0.000000 2.645581 4.038189 3.744942 2.180168 4.455156 2.857028 3.439763 1.096079 5.790059 4.798522 5.164039 3.116069 4.392500 3.408931 2.658624 1.768804 1.776348 0.000000 4.277886 6.950886 4.097521 5.632801 2.177368 6.323093 3.444814 6.496322 1.096247 2.791632 7.792573 5.700333 2.541681 5.772951 7.213994 6.313091 7.524638 6.610644 0.000000 3.888435 6.412032 2.870590 4.979521 2.186519 5.970834 2.721065 5.782278 1.099285 2.826996 7.456169 4.768928 3.104147 5.711019 6.917290 5.407892 6.731403 6.147288 1.768538 0.000000 3.346422 5.440531 3.376903 4.486837 2.185933 5.061123 2.750795 5.629161 1.096952 3.499283 6.246918 4.375823 2.506886 4.567637 6.067839 5.595160 6.545878 5.946003 1.768964 1.769966 0.000000 4.301610 7.582611 4.083786 5.666957 2.177020 6.571134 3.446311 5.942750 2.786972 1.096377 8.602655 6.050229 2.545347 6.174712 7.181696 5.593871 7.034131 5.746893 2.589973 3.164515 3.792688 0.000000 3.395343 6.706725 3.360709 4.558924 2.185893 5.561802 2.759415 4.488910 3.499030 1.096503 7.825754 5.107703 2.504224 5.370188 5.997468 4.122075 5.557967 4.174594 3.793481 3.841555 4.347097 1.768695 0.000000 3.907850 7.103860 2.848310 5.010864 2.185955 6.231647 2.718943 5.122065 2.830130 1.099358 8.315628 5.187747 3.103914 6.120298 6.872125 4.509903 6.150398 5.164560 3.176897 2.674206 3.841791 1.768345 1.770398 0.000000 5.204390 1.988064 6.447313 4.314083 7.183661 3.291361 6.199209 5.385560 7.460247 8.526381 1.097693 4.093288 6.959811 3.615086 3.654479 6.197076 5.185278 5.956589 8.331739 7.850695 6.684221 9.319849 8.596706 8.915221 0.000000 4.990964 2.092438 6.662917 4.091366 7.151428 2.701707 6.231210 4.887897 7.746819 8.365704 1.093538 4.328912 6.739290 3.009207 2.550056 5.890680 4.644547 5.166605 8.565309 8.286800 7.110598 9.144069 8.225941 8.892164 1.802425 0.000000 4.464278 2.091963 6.159260 4.005094 6.268488 2.705053 5.587959 5.228624 6.594630 7.649747 1.093870 4.133009 5.811518 2.462272 3.160968 6.116424 5.329109 5.543616 7.325956 7.204430 5.809805 8.310669 7.713397 8.225070 1.802248 1.806374 0.000000 1.9298322 0.4972413 0.4435771 -9.93972 -9.93125 -9.91415 -9.88419 -9.88403 -9.88356 -1.01997 -0.94493 -0.93501 -0.74153 -0.71315 -0.64703 -0.62259 -0.60450 -0.57216 -0.52815 -0.49022 -0.45137 -0.43553 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78986 -18.75820 -18.75293 -10.01430 -9.95391 -9.93972 -9.93125 -9.91415 -9.88419 -9.88403 -9.88356 -1.01997 -0.94493 -0.93501 -0.74153 -0.71315 -0.64703 -0.62259 -0.60450 -0.57216 -0.52815 -0.49022 -0.45137 -0.43553 -0.42214 -0.41648 -0.40979 -0.39590 -0.38754 -0.38081 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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 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 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 O 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 1.13238 0.85926 0.95071 0.88693 1.00703 1.20033 1.22842 0.16966 0.40719 0.44597 1.13237 0.85940 0.94541 0.89537 1.09135 1.18259 1.15274 0.26583 0.39991 0.35214 1.13244 0.85923 0.97292 0.82856 1.28320 1.08268 1.05129 0.43677 0.20776 0.36067 1.17447 0.81400 0.75514 0.53607 0.73733 0.84549 0.96037 -0.00116 0.01411 0.11381 1.17428 0.81413 0.72609 0.57896 0.87452 0.88245 0.88174 0.06492 0.12914 0.04251 1.17442 0.81412 0.74977 0.63693 0.84907 0.93013 0.81657 0.09240 0.17157 0.10210 1.17460 0.81385 0.80856 0.23332 0.84256 0.88824 0.73551 0.04620 0.06956 0.13956 1.17419 0.81431 0.72676 0.68736 0.93894 0.91312 0.88584 0.24951 0.20702 0.15191 1.17422 0.81433 0.72652 0.68729 0.92270 0.93195 0.86777 0.22809 0.22958 0.12612 1.17422 0.81434 0.72642 0.68709 0.88435 0.92866 0.90953 0.16869 0.21638 0.19909 1.17433 0.81431 0.75286 0.64497 0.82249 0.86973 0.96164 0.11394 0.14307 0.19928 0.50353 0.22889 0.50709 0.25583 0.51338 0.26335 0.51964 0.27518 0.50956 0.23082 0.51062 0.26070 0.51181 0.26581 0.51397 0.26320 0.51038 0.25400 0.51402 0.25974 0.51388 0.26385 0.51441 0.26170 0.51029 0.25387 0.51548 0.25150 0.51965 0.27829 0.51906 0.27569 -1.0220 2.6100 -1.4564 3.1587 -59.1206 -69.7027 -67.1618 0.1198 0.8682 3.7259 6.2078 -4.3743 -1.8334 0.1198 0.8682 3.7259 -12.0895 7.7176 -7.8119 -4.4559 24.6057 -2.7633 -0.4428 0.6946 -5.2404 -0.8588 -2432.3458 -450.9624 -433.6240 -68.1061 -36.4898 -13.4111 -87.1385 -25.1396 -96.5318 -503.0723 -493.2787 -149.7149 -16.2431 -11.2524 -9.2493 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 0 144.0838 AuxInfo=1/0/N:9,10,8,11,6,5,4,7,3,2,1/E:(1,2)/CRV:8.3,9.1/rA:27OOO1CCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;s1;;s2s4;s1s3s5;s4;s5;s5;s2;s4;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.677679 0.000000 2.335756 5.014853 0.000000 1.504578 2.399896 2.783318 0.000000 2.413757 6.057304 2.476298 3.815619 0.000000 2.393111 1.464482 4.162328 1.533070 4.753806 0.000000 1.400870 4.796086 1.252676 2.476066 1.526425 3.654286 0.000000 2.484995 2.975541 3.351370 1.530443 4.500530 2.566966 3.228214 0.000000 3.610298 7.014061 2.985508 4.880160 1.546715 5.778045 2.519565 5.741774 0.000000 3.341410 6.954484 3.165672 4.614265 1.554457 5.704465 2.502638 4.821273 2.559139 0.000000 4.818663 1.460902 6.360546 3.737211 7.159146 2.428161 6.028514 4.324059 8.082918 8.128584 0.000000 2.125042 2.644101 2.441278 1.104912 4.061348 2.176725 2.583096 2.179769 4.834404 4.973552 4.017392 0.000000 2.396333 5.922106 3.310133 3.899011 1.104610 4.509494 2.139299 4.692954 2.188848 2.178573 6.858008 4.341029 0.000000 2.580842 2.129634 4.293104 2.178510 4.658839 1.111527 3.715186 3.516757 5.465360 5.841309 2.707870 2.519084 4.319048 0.000000 2.670463 2.129566 4.776567 2.186801 4.934266 1.112609 4.061475 2.798660 6.126633 5.725956 2.705610 3.102991 4.511843 1.806209 0.000000 2.802916 3.933468 2.886439 2.181558 4.320019 3.518310 3.054441 1.102797 5.485735 4.419822 5.338865 2.483181 4.752198 4.345190 3.826743 0.000000 3.433457 2.611048 4.176220 2.157545 5.554780 2.784821 4.210905 1.103821 6.728789 5.913079 3.907555 2.552407 5.735077 3.817215 3.089095 1.794642 0.000000 2.695805 3.438966 4.006193 2.179940 4.593768 2.849598 3.596644 1.105053 6.000179 4.729255 4.585210 3.096581 4.612346 3.828813 2.630677 1.798678 1.792985 0.000000 4.473513 7.966693 4.025494 5.839537 2.187751 6.665397 3.480026 6.644227 1.104897 2.775041 8.980176 5.885770 2.558824 6.326428 6.898698 6.386824 7.671297 6.781446 0.000000 4.055813 7.323717 2.730008 5.130167 2.189170 6.217867 2.744070 5.867079 1.103955 2.836065 8.498923 4.907012 3.102229 5.991256 6.680363 5.429840 6.806386 6.257727 1.794580 0.000000 3.685350 6.744596 3.264882 4.851091 2.206551 5.545788 2.813949 5.952169 1.104869 3.529131 7.703599 4.701764 2.524565 5.041107 5.990188 5.840399 6.859248 6.292398 1.789889 1.787249 0.000000 4.240369 7.890927 4.174336 5.603558 2.190475 6.574955 3.466440 5.856022 2.801193 1.104737 8.991688 5.992777 2.522416 6.625237 6.512071 5.498483 6.955767 5.670068 2.561399 3.201104 3.801704 0.000000 3.197833 6.609129 3.498931 4.347803 2.212489 5.391625 2.755992 4.287498 3.527814 1.104780 7.763749 4.904590 2.526536 5.703047 5.252921 3.947470 5.375245 3.991777 3.797891 3.845009 4.388426 1.790142 0.000000 3.852955 7.319387 2.972726 4.922069 2.198338 6.196891 2.764582 4.995327 2.807364 1.104682 8.596549 5.100702 3.098671 6.390704 6.349940 4.368433 6.032576 5.061676 3.110590 2.635577 3.839641 1.792038 1.793012 0.000000 5.696645 2.061400 7.017084 4.461170 8.061301 3.349512 6.834671 4.858123 8.959622 8.993855 1.101169 4.593036 7.841105 3.692919 3.690748 5.812614 4.218199 5.206223 9.900258 9.290603 8.581330 9.904395 8.616132 9.380233 0.000000 5.033697 2.134707 6.845967 4.108487 7.358672 2.720323 6.356683 4.520653 8.411790 8.225249 1.111054 4.636554 6.937787 3.104352 2.522105 5.604919 4.167808 4.511743 9.233227 8.917832 8.100537 9.029151 7.748884 8.787798 1.805924 0.000000 4.989923 2.134747 6.521343 4.106767 7.180551 2.721678 6.144732 4.999519 7.946816 8.309690 1.110952 4.270579 6.817441 2.526684 3.103578 5.973638 4.734467 5.302751 8.817613 8.417807 7.429781 9.114866 8.064364 8.821110 1.805062 1.806015 0.000000 2.4522722 0.4233941 0.4056333 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= 139 139 139 139 139 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4501 LenP2D= 15165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.88D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -539.122407465905 -539.142616479252 -0.020209013346 -539.317869406081 -0.175252926829 -538.649716772447 0.668152633633 -539.340304346138 -0.690587573691 -539.411948592948 -0.071644246810 -539.412972841523 -0.001024248575 -539.413026831521 -0.000053989998 -539.413036425663 -0.000009594142 -539.412948055910 0.000088369752 -539.412948214996 -0.000000159085 -539.412948254016 -0.000000039020 -539.412948298701 -0.000000044685 -539.412948309510 -0.000000010809 -539.412948309978 -0.000000000468 -539.412948310016 -0.000000000038 -539.412948310008 0.000000000008 -539.412948310 17 5.374205392377e+02 -2.575920172451e+03 8.416387618511e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.02073660e-01 1.02683989e+00 -5.72972290e-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 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001377877 0.017037870 -0.006338031 0.001182875 -0.007534006 0.006696970 0.015611597 -0.064066872 0.026549829 -0.001130727 0.005061676 -0.003487019 -0.003490555 0.004036731 -0.002919695 -0.002902868 -0.009628164 0.009677392 -0.005918577 0.059604396 -0.022148258 0.004315854 -0.012730229 -0.002514383 0.004289234 0.001542435 0.008635392 0.008516443 -0.002608431 -0.003464833 -0.001664068 -0.011149245 0.009399257 -0.003832147 0.003838831 -0.007850479 0.002056712 -0.010708562 0.004452093 0.003328657 0.000910154 -0.002072083 0.000237963 -0.000202090 -0.007671062 0.000840445 -0.001413172 0.001098323 -0.005301059 -0.001683019 0.000289656 -0.000800792 0.005549813 -0.003747823 0.004090546 0.004553785 -0.001170645 0.001018540 -0.004234576 0.000220303 -0.004583499 0.001939018 0.002467044 0.003587827 0.004965188 0.000267280 -0.002219056 -0.000708005 -0.005440272 0.000201348 -0.003367567 0.002673034 -0.007288520 0.005516353 0.001985876 -0.008810502 0.004242907 -0.006935806 0.000042206 0.011234783 0.001347938 0.064066872 0.011838014 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -539.427814695683 -539.427834077763 -0.000019382080 -539.427833796883 0.000000280880 -539.427834136118 -0.000000339235 -539.427834156026 -0.000000019908 -539.427834158460 -0.000000002434 -539.427834158641 -0.000000000181 -539.427834158644 -0.000000000004 -539.427834159 8 5.368028821665e+02 -2.552035371225e+03 8.300581538541e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 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 O O O O O O O O O O O O O O O O O O O O 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 -18.800529 -18.767067 -18.754726 -10.020585 -9.958038 -9.946398 -9.939710 -9.919270 -9.891695 -9.886951 -9.883231 -0.999752 -0.937046 -0.923133 -0.736752 -0.711196 -0.640585 -0.619624 -0.605603 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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 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 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 O 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 1.13243 0.85924 0.95146 0.90655 0.98888 1.19283 1.22605 0.17985 0.41255 0.43950 1.13239 0.85941 0.94468 0.90903 0.93497 1.12060 1.35460 0.15599 0.39110 0.47800 1.13253 0.85916 0.97594 0.85302 1.28831 1.05394 1.03552 0.45204 0.25250 0.34454 1.17448 0.81400 0.75024 0.55195 0.72476 0.84402 0.96333 0.00475 0.03575 0.12595 1.17431 0.81413 0.72621 0.58913 0.85998 0.89474 0.87327 0.07196 0.13819 0.04311 1.17443 0.81413 0.74652 0.62010 0.75811 0.86902 0.95621 0.01925 0.11540 0.22189 1.17470 0.81387 0.80994 0.25475 0.83770 0.84441 0.73655 0.04083 0.08168 0.13715 1.17422 0.81434 0.72668 0.68612 0.94237 0.90064 0.88041 0.23362 0.18456 0.15393 1.17425 0.81436 0.72539 0.69487 0.89928 0.93247 0.87316 0.20346 0.22790 0.14425 1.17426 0.81434 0.72655 0.69430 0.89424 0.91895 0.88704 0.19497 0.20682 0.17471 1.17437 0.81435 0.74910 0.65822 0.78683 0.88735 0.95437 0.10463 0.16853 0.19348 0.51040 0.24214 0.51360 0.25084 0.51328 0.27777 0.51276 0.29166 0.50909 0.24703 0.50467 0.24745 0.50840 0.28184 0.51053 0.27474 0.50750 0.25426 0.51089 0.26888 0.51044 0.26912 0.51070 0.26388 0.50844 0.26023 0.51381 0.25093 0.51241 0.28439 0.51240 0.28333 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 O O O C C C C C C C C H H H H H H H H H H H H H H H H -0.289341 -0.280755 -0.247502 0.010773 -0.185024 -0.295050 0.268434 -0.696880 -0.689398 -0.686183 -0.491234 0.247454 0.235558 0.208948 0.195581 0.243882 0.247881 0.209753 0.214733 0.238236 0.220230 0.220437 0.225415 0.231330 0.235252 0.203196 0.204276 0.00000 -3.65315655e-01 1.07540326e+00 -5.14854930e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9285 2.7334 -1.3086 3.1696 -57.1244 -69.7807 -68.9863 -1.2210 -1.3091 3.6155 8.1727 -4.4836 -3.6891 -1.2210 -1.3091 3.6155 -22.8510 -2.1322 -16.7299 -0.3959 26.8001 -8.0393 -0.0500 3.1455 -7.9456 2.5696 -2714.4851 -389.6996 -361.7069 -122.2040 -93.5061 -67.9326 -45.3050 -81.1901 -48.9410 -564.8731 -578.0550 -128.1542 -12.8953 -32.9299 -26.3375 0 -539.4278342 7.025E-9 1.277E-5 6.0762149,-3.3334258,-2.742789,-0.9077475,-0.9732812,2.6880636 C01 [X(C8H16O3)] -0.3653157 1.0754033 -0.5148549 @ -0.000046139 0.000008196 -0.000026838 0.000026898 0.000013591 -0.000004429 0.000003900 0.000029869 -0.000017525 0.000006864 0.000013742 0.000006570 -0.000010151 0.000004658 -0.000022495 -0.000028611 -0.000029795 0.000010675 0.000030310 -0.000041551 0.000039093 -0.000010277 0.000009249 -0.000004187 0.000001321 0.000000010 0.000014979 0.000000567 0.000007628 0.000010788 -0.000004543 -0.000002011 0.000001545 -0.000003977 -0.000003495 -0.000001134 0.000001326 -0.000005040 0.000005159 0.000005845 0.000006071 0.000000420 0.000004098 0.000005241 -0.000003853 0.000006347 -0.000005588 -0.000000413 0.000006726 -0.000005810 -0.000001764 0.000000816 0.000002158 -0.000000841 0.000002230 0.000004760 -0.000001199 0.000003939 -0.000004192 -0.000007623 0.000001410 0.000000524 0.000004672 -0.000001128 0.000000906 0.000001874 0.000002420 -0.000000736 -0.000005990 -0.000000619 0.000001319 0.000001563 -0.000000516 -0.000004052 -0.000001112 -0.000000103 -0.000001858 0.000000006 0.000001049 -0.000003793 0.000002061 144.0838 AuxInfo=1/0/N:9,10,8,11,6,5,4,7,3,2,1/E:(1,2)/CRV:8.3,9.1/rA:27OOO1CCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;s1;;s2s4;s1s3s5;s4;s5;s5;s2;s4;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000228677 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.0838 0 1 AuxInfo=1/0/N:9,10,8,11,6,5,4,7,3,2,1/E:(1,2)/CRV:8.3,9.1/rA:27OOO1CCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;s1;;s2s4;s1s3s5;s4;s5;s5;s2;s4;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25141.inp" -scrdir="/scratch/" chk=000228677-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 000228677 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 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000124 0.000038 0.082579 0.033315 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.018461e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 645.7465169222 142 328 142 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 27 27 27 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 0 144.0838 AuxInfo=1/0/N:9,10,8,11,6,5,4,7,3,2,1/E:(1,2)/CRV:8.3,9.1/rA:27OOO1CCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;s1;;s2s4;s1s3s5;s4;s5;s5;s2;s4;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.677679 0.000000 2.335755 5.014853 0.000000 1.504578 2.399895 2.783318 0.000000 2.413757 6.057304 2.476298 3.815619 0.000000 2.393112 1.464481 4.162329 1.533071 4.753807 0.000000 1.400870 4.796085 1.252677 2.476067 1.526425 3.654286 0.000000 2.484995 2.975541 3.351370 1.530442 4.500531 2.566966 3.228214 0.000000 3.610297 7.014060 2.985508 4.880160 1.546714 5.778045 2.519564 5.741774 0.000000 3.341410 6.954484 3.165672 4.614266 1.554457 5.704465 2.502639 4.821273 2.559139 0.000000 4.818663 1.460901 6.360546 3.737210 7.159146 2.428161 6.028514 4.324058 8.082917 8.128583 0.000000 2.125041 2.644101 2.441278 1.104911 4.061348 2.176726 2.583096 2.179769 4.834403 4.973552 4.017392 0.000000 2.396332 5.922105 3.310133 3.899011 1.104609 4.509494 2.139298 4.692954 2.188848 2.178573 6.858008 4.341028 0.000000 2.580843 2.129633 4.293105 2.178510 4.658840 1.111528 3.715185 3.516757 5.465360 5.841309 2.707870 2.519084 4.319049 0.000000 2.670463 2.129566 4.776567 2.186801 4.934266 1.112608 4.061474 2.798660 6.126632 5.725956 2.705610 3.102991 4.511842 1.806209 0.000000 2.802916 3.933467 2.886439 2.181558 4.320019 3.518310 3.054441 1.102797 5.485734 4.419822 5.338865 2.483181 4.752197 4.345190 3.826743 0.000000 3.433457 2.611048 4.176219 2.157545 5.554780 2.784821 4.210905 1.103820 6.728788 5.913078 3.907555 2.552407 5.735077 3.817215 3.089095 1.794641 0.000000 2.695806 3.438966 4.006193 2.179941 4.593769 2.849598 3.596645 1.105054 6.000178 4.729256 4.585210 3.096581 4.612346 3.828814 2.630678 1.798678 1.792985 0.000000 4.473513 7.966693 4.025495 5.839538 2.187751 6.665398 3.480026 6.644227 1.104897 2.775041 8.980176 5.885770 2.558824 6.326429 6.898698 6.386825 7.671297 6.781447 0.000000 4.055812 7.323716 2.730008 5.130167 2.189170 6.217867 2.744070 5.867079 1.103955 2.836065 8.498922 4.907011 3.102229 5.991256 6.680362 5.429840 6.806386 6.257727 1.794580 0.000000 3.685349 6.744596 3.264883 4.851091 2.206551 5.545788 2.813948 5.952169 1.104869 3.529131 7.703598 4.701764 2.524565 5.041107 5.990187 5.840398 6.859247 6.292399 1.789890 1.787249 0.000000 4.240368 7.890926 4.174335 5.603559 2.190474 6.574955 3.466440 5.856022 2.801192 1.104737 8.991687 5.992776 2.522416 6.625237 6.512070 5.498482 6.955766 5.670068 2.561398 3.201103 3.801704 0.000000 3.197833 6.609129 3.498931 4.347804 2.212489 5.391625 2.755993 4.287498 3.527814 1.104780 7.763749 4.904590 2.526535 5.703048 5.252920 3.947470 5.375245 3.991777 3.797891 3.845010 4.388426 1.790142 0.000000 3.852956 7.319387 2.972726 4.922069 2.198338 6.196891 2.764582 4.995327 2.807363 1.104682 8.596549 5.100701 3.098671 6.390705 6.349940 4.368433 6.032576 5.061677 3.110590 2.635577 3.839641 1.792038 1.793013 0.000000 5.696645 2.061400 7.017084 4.461170 8.061301 3.349512 6.834670 4.858122 8.959622 8.993855 1.101170 4.593036 7.841104 3.692918 3.690748 5.812613 4.218199 5.206224 9.900259 9.290603 8.581330 9.904395 8.616133 9.380233 0.000000 5.033698 2.134707 6.845967 4.108487 7.358672 2.720323 6.356683 4.520653 8.411790 8.225249 1.111055 4.636554 6.937787 3.104353 2.522105 5.604919 4.167809 4.511744 9.233228 8.917832 8.100537 9.029150 7.748884 8.787798 1.805924 0.000000 4.989923 2.134747 6.521344 4.106767 7.180552 2.721678 6.144732 4.999519 7.946816 8.309690 1.110952 4.270579 6.817441 2.526683 3.103578 5.973637 4.734467 5.302751 8.817614 8.417807 7.429781 9.114865 8.064364 8.821110 1.805061 1.806015 0.000000 C8H16O3 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 0 144.0838 AuxInfo=1/0/N:9,10,8,11,6,5,4,7,3,2,1/E:(1,2)/CRV:8.3,9.1/rA:27OOO1CCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;s1;;s2s4;s1s3s5;s4;s5;s5;s2;s4;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4522724 0.4233942 0.4056333 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= 4851 NPrTT= 24150 LenC2= 4501 LenP2D= 15165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.88D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -539.142623618108 -539.233837673027 -0.091214054919 -539.274398944830 -0.040561271803 -538.914205704194 0.360193240636 -539.400270744836 -0.486065040643 -539.425679657161 -0.025408912325 -539.427744339104 -0.002064681942 -539.427795196349 -0.000050857245 -539.427803476246 -0.000008279898 -539.427825072084 -0.000021595837 -539.427825207640 -0.000000135556 -539.427825205638 0.000000002002 -539.427825241836 -0.000000036198 -539.427825246297 -0.000000004462 -539.427825246575 -0.000000000277 -539.427825246601 -0.000000000027 -539.427825246600 0.000000000001 -539.427825247 17 5.368029128174e+02 -2.552035382255e+03 8.300581272689e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 939524096 MDV= 887896276 LenX= 887896276 LenY= 887875671 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016739. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.13D-15 1.19D-09 XBig12= 9.99D+01 3.98D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.13D-15 1.19D-09 XBig12= 1.12D+01 1.01D+00. 81 vectors produced by pass 2 Test12= 5.13D-15 1.19D-09 XBig12= 4.32D-02 2.64D-02. 81 vectors produced by pass 3 Test12= 5.13D-15 1.19D-09 XBig12= 8.33D-06 2.52D-04. 38 vectors produced by pass 4 Test12= 5.13D-15 1.19D-09 XBig12= 4.22D-10 2.03D-06. 3 vectors produced by pass 5 Test12= 5.13D-15 1.19D-09 XBig12= 1.53D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 365 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.344 1.426 86.020 -0.829 0.828 84.149 164.053 1.025 129.956 -6.838 12.973 158.204 (Enter /mnt/data/applications/G09/g09/l716.exe) PT874.800S Sat Jan 6 12:53:10 2018 -18.80053 -18.76706 -18.75473 -10.02059 -9.95804 -9.94640 -9.93971 -9.91927 -9.89169 -9.88695 -9.88324 -0.99976 -0.93704 -0.92314 -0.73675 -0.71120 -0.64058 -0.61962 -0.60560 -0.57511 -0.52449 -0.49076 -0.45057 -0.43296 -0.42199 -0.41739 -0.40054 -0.39550 -0.38859 -0.37577 -0.36160 -0.34749 -0.34462 -0.34209 -0.33077 -0.31868 -0.30806 -0.30064 -0.29530 -0.28720 -0.27036 -0.25143 -0.22163 -0.20838 -0.04123 0.02835 0.07750 0.09284 0.09810 0.10422 0.11505 0.11796 0.12302 0.12978 0.13368 0.14865 0.15390 0.15789 0.16279 0.16798 0.17177 0.17653 0.18349 0.18800 0.19760 0.20944 0.21183 0.21634 0.22567 0.23863 0.24094 0.24360 0.27004 0.27047 0.28731 0.28822 0.30335 0.31218 0.31707 0.32657 0.33824 0.34038 0.35550 0.37905 0.38920 0.40170 0.40962 0.42590 0.44062 0.46010 0.47211 0.49786 0.50919 0.54361 0.58007 0.64594 0.68898 0.72547 0.73210 0.78508 0.82295 0.84893 0.85060 0.85933 0.87709 0.91335 0.92830 0.93908 0.95139 0.98923 1.00813 1.01903 1.04840 1.05416 1.06913 1.08361 1.09390 1.10516 1.11781 1.12915 1.13764 1.14408 1.16189 1.19685 1.23796 1.28143 1.29819 1.38552 1.69583 1.70711 1.75829 22.39868 22.47404 22.52010 22.57461 22.60401 22.61878 22.63749 22.65719 41.51474 41.52154 41.55630 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 O O O C C C C C C C C H H H H H H H H H H H H H H H H -0.289328 -0.280751 -0.247468 0.010736 -0.184872 -0.295091 0.268287 -0.696764 -0.689470 -0.686217 -0.491255 0.247448 0.235558 0.208974 0.195613 0.243845 0.247857 0.209742 0.214741 0.238256 0.220233 0.220446 0.225409 0.231332 0.235256 0.203202 0.204283 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O C C C C C C C C -0.289328 -0.280751 -0.247468 0.258183 0.050685 0.109496 0.268287 0.004680 -0.016241 -0.009030 0.151486 0.00000 3.36622376e-01 -5.36179270e-01 -1.07434911e+00 1.25343929e+02 1.42628642e+00 8.60200786e+01 -8.29168746e-01 8.27710501e-01 8.41494606e+01 -14.7118 -4.9716 -4.3732 -0.0007 -0.0003 0.0003 6.4745 39.5808 58.7140 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.8070 39.5141 58.6312 73.6908 84.0709 126.8908 190.2883 207.8468 219.3022 227.2829 232.1787 245.0597 256.0201 292.5423 318.0417 365.4654 417.3854 461.8869 528.2113 639.2861 714.0542 800.4997 816.7970 892.4317 906.7296 927.5381 931.9188 938.0003 962.9577 1044.5354 1073.5042 1097.1080 1103.0576 1108.7585 1112.2403 1136.4243 1147.8511 1176.2026 1177.6057 1221.7145 1292.0196 1303.8889 1339.9962 1349.9368 1375.5214 1376.3278 1382.6423 1395.5842 1439.1864 1458.8799 1464.8076 1466.9179 1469.9675 1471.4200 1473.1127 1478.3596 1486.8012 1491.0503 1639.3298 2925.0553 2934.5000 2983.6489 2986.7288 2987.7236 2993.3329 3002.0816 3033.4517 3047.9647 3082.5162 3086.1279 3088.5441 3095.6083 3098.3842 3105.8238 3106.0110 2.9330 4.5362 3.0655 2.6295 3.1980 2.8884 2.2205 1.0869 1.2594 1.6042 1.7187 2.2521 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