Gaussian 09 GINC-KIMIK2034 CBGUSER 000274465 EM64L-G09RevD.01 10-Mar-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 124.09570000000001 0 1 AuxInfo=1/0/N:10,8,9,7,5,4,6,2,3,1/E:(2,3)/CRV:4.3,7.3/rA:26OCCCCC3C3CCCHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s5s6;s3;s3;s6;s2;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11311.inp" -scrdir="/scratch/" chk=000274465.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 000274465 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 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 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 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 (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 2 2 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 10 3 26 3 4 5 11 8 9 6 12 13 7 14 15 7 10 16 17 18 19 20 21 22 23 24 25 1.445 0.9721 1.5464 1.554 1.5566 1.1138 1.535 1.5346 1.5143 1.0988 1.1087 1.5074 1.1088 1.0998 1.3432 1.4829 1.0735 1.0939 1.0943 1.0969 1.0972 1.0939 1.0944 1.0982 1.0989 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 3 4 4 5 1 1 1 2 2 8 2 2 2 6 6 12 2 2 2 7 7 14 4 4 7 5 5 6 3 3 3 17 17 18 3 3 3 20 20 21 6 6 6 23 23 24 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 26 4 5 11 5 11 11 2 8 9 8 9 9 6 12 13 12 13 13 7 14 15 14 15 15 7 10 10 6 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 111.1524 113.2865 113.4431 107.6456 104.627 108.8933 108.8132 104.9206 108.5229 108.6521 111.8902 111.9674 110.6291 104.2859 112.0954 110.602 112.7072 109.6909 107.4734 104.5838 110.6239 111.8259 109.7851 112.5028 107.5393 111.8124 120.2226 127.9609 111.634 120.4604 127.8968 112.0336 111.6548 110.8133 107.3891 107.0892 107.6228 110.8112 112.0854 111.6495 107.1086 107.5631 107.3817 112.262 111.351 111.1389 107.319 107.2056 107.308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 4 4 4 5 5 5 11 11 11 3 3 3 5 5 5 11 11 11 3 3 3 4 4 4 11 11 11 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 8 8 8 2 2 12 12 13 13 2 2 14 14 15 15 4 4 10 10 4 4 4 7 7 7 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 2 8 9 1 8 9 1 8 9 1 8 9 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 7 10 7 10 7 10 6 16 6 16 6 16 5 16 5 16 23 24 25 23 24 25 179.2538 -60.9977 59.3506 58.4266 -59.0495 176.0962 -60.6702 -178.1463 56.9995 178.8797 61.4036 -63.4506 -140.5566 97.2157 -22.7056 -16.5041 -138.7318 101.3469 99.7009 -22.5268 -142.4482 140.6287 22.4885 -97.3519 16.6764 -101.4638 138.6958 -99.5841 142.2757 22.4353 68.049 -171.4487 -51.4882 -176.6569 -56.1546 63.806 -51.0637 69.4385 -170.6009 50.549 -69.0458 170.429 -64.8667 175.5385 55.0133 169.5836 49.9888 -70.5364 10.6784 -170.0028 132.503 -48.1782 -107.7969 71.5219 -10.9818 170.0159 107.7287 -71.2736 -132.5564 48.4412 0.1967 179.1069 -179.0568 -0.1466 -178.617 61.0255 -58.5533 0.5809 -119.7766 120.6446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 156 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4149 LenP2D= 14682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.30D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00252 0.00305 0.00335 0.00639 0.00969 0.00978 0.01106 0.01187 0.01655 0.03115 0.03302 0.04250 0.04394 0.04788 0.05245 0.05431 0.05503 0.05546 0.05589 0.05899 0.06060 0.06432 0.06569 0.07208 0.07346 0.08007 0.08153 0.08427 0.09333 0.13627 0.14211 0.15873 0.15998 0.16000 0.16000 0.16000 0.16000 0.16005 0.16048 0.16101 0.16413 0.16622 0.16797 0.19808 0.22872 0.24394 0.26523 0.26583 0.27518 0.28990 0.29247 0.29605 0.31575 0.32156 0.32701 0.32788 0.33561 0.33729 0.33750 0.33817 0.33904 0.34053 0.34145 0.34305 0.34320 0.34370 0.34425 0.35006 0.36711 0.36972 0.51845 0.53925 RFO step: Lambda=-5.53933194D-07. 1 2 0.00110304 0.00000095 0.00001039 0.00001035 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 A48 A49 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 2.81880 1.87363 2.92978 2.95165 2.95838 2.09686 2.92246 2.92235 2.88637 2.09307 2.09683 2.87378 2.09591 2.09136 2.57297 2.84912 2.07143 2.09310 2.08979 2.08434 2.08434 2.09307 2.08980 2.08633 2.09459 2.09480 1.88937 2.00341 2.00295 1.86430 1.82460 1.88264 1.88018 1.83364 1.90392 1.90505 1.94433 1.94310 1.93073 1.81155 1.96711 1.92543 1.96332 1.92233 1.87452 1.79813 1.92263 1.96283 1.93096 1.97323 1.87630 1.92913 2.12573 2.22725 1.95939 2.14722 2.17514 1.93319 1.93934 1.92836 1.87962 1.88807 1.89357 1.92830 1.93368 1.93919 1.88850 1.89298 1.87948 1.95181 1.94172 1.93785 1.88598 1.88493 1.85780 3.13580 -1.06109 1.05038 1.05401 -1.00513 3.11387 -1.06078 -3.11992 0.99908 3.13990 1.08076 -1.08343 -2.61025 1.54387 -0.55129 -0.40047 -2.52953 1.65849 1.59728 -0.53178 -2.62694 2.60944 0.54906 -1.54359 0.39938 -1.66101 2.52953 -1.60012 2.62268 0.53004 1.13036 -3.06435 -0.96152 -3.13652 -1.04804 1.05478 -0.96535 1.12313 -3.05724 0.95533 -1.13738 3.05728 -1.06095 3.12953 1.04100 3.05036 0.95766 -1.13087 0.25627 -2.93158 2.38785 -0.80000 -1.80484 1.29050 -0.26133 2.93540 1.79320 -1.29325 -2.38447 0.81227 0.00418 3.08959 -3.08778 -0.00237 -3.10696 1.06547 -1.00023 -0.02005 -2.13081 2.08667 0.00006 -0.00011 0.00005 0.00007 -0.00002 0.00001 -0.00013 -0.00016 -0.00007 -0.00003 0.00002 0.00003 0.00004 -0.00001 -0.00003 -0.00007 -0.00004 0.00000 0.00001 0.00004 0.00003 0.00000 0.00001 0.00004 0.00001 0.00001 0.00014 0.00002 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00010 -0.00002 -0.00005 -0.00003 -0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00012 0.00012 0.00005 0.00005 -0.00006 -0.00003 0.00001 -0.00002 -0.00005 0.00005 0.00004 0.00001 -0.00002 -0.00002 0.00003 0.00001 0.00006 -0.00003 -0.00006 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00005 -0.00002 -0.00006 0.00003 0.00006 0.00003 0.00000 0.00003 0.00000 0.00005 0.00004 0.00001 -0.00003 -0.00004 -0.00006 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00016 0.00021 0.00011 -0.00014 0.00003 -0.00009 -0.00008 -0.00011 -0.00008 -0.00006 0.00010 0.00000 -0.00004 -0.00003 -0.00002 -0.00018 -0.00010 -0.00002 -0.00007 -0.00008 -0.00009 -0.00003 -0.00003 -0.00008 -0.00006 0.00083 0.00008 -0.00005 0.00027 0.00005 -0.00017 -0.00022 0.00037 0.00014 0.00007 -0.00015 -0.00004 -0.00035 0.00017 0.00016 -0.00016 0.00001 -0.00020 0.00001 0.00009 -0.00018 0.00003 -0.00006 0.00015 -0.00004 -0.00004 -0.00007 0.00012 0.00007 -0.00030 0.00025 0.00003 0.00031 -0.00005 -0.00007 -0.00015 -0.00009 -0.00004 0.00005 0.00029 -0.00015 -0.00009 -0.00007 0.00012 0.00010 0.00010 -0.00016 -0.00017 -0.00002 -0.00006 0.00004 -0.00026 0.00067 0.00037 0.00095 0.00058 0.00028 0.00086 0.00069 0.00039 0.00097 0.00102 0.00081 0.00080 0.00104 0.00084 0.00083 0.00075 0.00054 0.00053 -0.00095 -0.00085 -0.00070 -0.00105 -0.00096 -0.00080 -0.00079 -0.00069 -0.00054 0.00115 0.00129 0.00135 0.00159 0.00173 0.00179 0.00120 0.00133 0.00140 -0.00141 -0.00122 -0.00136 -0.00188 -0.00169 -0.00183 -0.00142 -0.00123 -0.00137 -0.00069 -0.00017 -0.00039 0.00014 -0.00050 0.00002 0.00067 0.00000 0.00048 -0.00018 0.00050 -0.00017 0.00001 0.00068 -0.00056 0.00012 -0.00030 -0.00024 -0.00035 0.00032 0.00038 0.00026 -0.00002 -0.00019 -0.00020 0.00022 0.00014 0.00002 -0.00035 -0.00049 -0.00012 -0.00009 0.00016 0.00002 0.00013 -0.00005 -0.00005 -0.00024 0.00000 0.00007 0.00002 0.00020 0.00020 0.00006 0.00004 0.00015 0.00008 0.00007 0.00011 -0.00005 -0.00001 -0.00003 -0.00043 0.00027 0.00029 0.00052 -0.00031 -0.00041 0.00003 -0.00009 0.00025 -0.00016 0.00003 0.00000 -0.00030 0.00032 0.00012 -0.00005 -0.00010 0.00030 -0.00002 -0.00022 0.00008 0.00004 -0.00012 0.00006 -0.00019 -0.00058 0.00076 0.00054 0.00008 -0.00039 0.00006 0.00013 -0.00042 -0.00034 0.00047 0.00002 0.00018 -0.00041 0.00008 0.00009 -0.00003 0.00041 -0.00015 -0.00038 0.00003 0.00059 0.00076 0.00062 -0.00036 -0.00032 -0.00059 0.00027 0.00032 0.00004 -0.00007 -0.00003 -0.00030 -0.00114 -0.00069 -0.00086 -0.00152 -0.00106 -0.00123 -0.00127 -0.00082 -0.00099 0.00105 0.00114 0.00091 0.00144 0.00154 0.00131 0.00121 0.00131 0.00108 -0.00051 -0.00003 -0.00077 -0.00005 0.00044 -0.00030 0.00003 0.00052 -0.00022 0.00028 -0.00002 -0.00045 -0.00005 -0.00036 -0.00078 -0.00021 -0.00051 -0.00094 0.00111 0.00072 0.00088 0.00049 0.00105 0.00065 -0.00087 -0.00076 -0.00102 -0.00092 -0.00108 -0.00098 -0.00016 -0.00032 0.00027 0.00011 -0.00134 -0.00119 -0.00148 -0.00181 -0.00166 -0.00195 -0.00004 -0.00035 0.00001 0.00033 0.00002 0.00005 -0.00044 -0.00057 -0.00023 -0.00017 0.00010 0.00011 0.00013 -0.00009 -0.00010 -0.00026 -0.00018 -0.00004 0.00000 0.00013 0.00012 -0.00003 0.00001 0.00012 0.00000 0.00001 0.00094 0.00001 -0.00008 0.00026 -0.00033 0.00008 0.00007 0.00088 -0.00017 -0.00034 -0.00011 -0.00012 -0.00010 0.00006 0.00017 -0.00017 -0.00031 0.00011 0.00014 0.00009 -0.00028 0.00030 -0.00010 -0.00008 0.00005 0.00003 -0.00020 0.00017 -0.00010 -0.00088 0.00101 0.00057 0.00039 -0.00044 -0.00001 -0.00002 -0.00051 -0.00039 0.00051 0.00031 0.00003 -0.00050 0.00002 0.00021 0.00008 0.00051 -0.00032 -0.00054 0.00002 0.00054 0.00080 0.00036 0.00033 0.00007 0.00038 0.00084 0.00058 0.00089 0.00062 0.00036 0.00067 -0.00013 0.00012 -0.00006 -0.00048 -0.00023 -0.00041 -0.00052 -0.00027 -0.00044 0.00009 0.00028 0.00022 0.00039 0.00058 0.00051 0.00042 0.00061 0.00054 0.00064 0.00126 0.00058 0.00155 0.00217 0.00149 0.00123 0.00185 0.00117 -0.00113 -0.00125 -0.00181 -0.00193 -0.00205 -0.00261 -0.00162 -0.00174 -0.00230 0.00043 0.00056 0.00051 0.00063 0.00055 0.00067 -0.00021 -0.00078 -0.00054 -0.00110 -0.00059 -0.00116 -0.00016 0.00034 -0.00028 0.00022 -0.00163 -0.00143 -0.00183 -0.00149 -0.00129 -0.00169 2.81876 1.87328 2.92979 2.95198 2.95840 2.09692 2.92202 2.92178 2.88614 2.09289 2.09693 2.87389 2.09604 2.09127 2.57288 2.84886 2.07125 2.09307 2.08979 2.08447 2.08446 2.09304 2.08981 2.08645 2.09459 2.09480 1.89031 2.00342 2.00287 1.86456 1.82428 1.88272 1.88025 1.83452 1.90375 1.90472 1.94422 1.94297 1.93063 1.81162 1.96728 1.92526 1.96301 1.92244 1.87466 1.79822 1.92235 1.96313 1.93086 1.97315 1.87635 1.92916 2.12554 2.22742 1.95930 2.14634 2.17614 1.93375 1.93973 1.92792 1.87961 1.88805 1.89306 1.92792 1.93419 1.93950 1.88853 1.89249 1.87950 1.95202 1.94180 1.93836 1.88566 1.88439 1.85782 3.13634 -1.06028 1.05074 1.05434 -1.00505 3.11425 -1.05994 -3.11934 0.99997 3.14052 1.08112 -1.08276 -2.61039 1.54399 -0.55135 -0.40095 -2.52977 1.65808 1.59676 -0.53205 -2.62738 2.60953 0.54934 -1.54337 0.39976 -1.66043 2.53004 -1.59970 2.62329 0.53058 1.13100 -3.06308 -0.96094 -3.13497 -1.04587 1.05627 -0.96412 1.12498 -3.05606 0.95420 -1.13862 3.05547 -1.06288 3.12748 1.03838 3.04874 0.95592 -1.13318 0.25670 -2.93102 2.38835 -0.79937 -1.80429 1.29117 -0.26155 2.93462 1.79266 -1.29435 -2.38506 0.81111 0.00402 3.08993 -3.08806 -0.00215 -3.10859 1.06404 -1.00206 -0.02155 -2.13210 2.08498 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000038 0.004915 0.001103 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.064362e-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 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 10 3 26 3 4 5 11 8 9 6 12 13 7 14 15 7 10 16 17 18 19 20 21 22 23 24 25 1.4916 0.9915 1.5504 1.5619 1.5655 1.1096 1.5465 1.5464 1.5274 1.1076 1.1096 1.5207 1.1091 1.1067 1.3616 1.5077 1.0962 1.1076 1.1059 1.103 1.103 1.1076 1.1059 1.104 1.1084 1.1085 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 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 3 3 3 3 4 4 5 1 1 1 2 2 8 2 2 2 6 6 12 2 2 2 7 7 14 4 4 7 5 5 6 3 3 3 17 17 18 3 3 3 20 20 21 6 6 6 23 23 24 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 26 4 5 11 5 11 11 2 8 9 8 9 9 6 12 13 12 13 13 7 14 15 14 15 15 7 10 10 6 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 108.253 114.7868 114.7604 106.8166 104.5421 107.8674 107.7262 105.0596 109.0867 109.1516 111.4019 111.3313 110.6227 103.7944 112.7069 110.3192 112.49 110.1415 107.4019 103.0253 110.1588 112.4617 110.6358 113.0578 107.5042 110.5311 121.7955 127.6118 112.265 123.0268 124.6261 110.7634 111.1158 110.487 107.6946 108.1782 108.4938 110.4837 110.7916 111.1076 108.203 108.46 107.6864 111.8303 111.2525 111.0307 108.0586 107.9987 106.4444 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 26 26 26 4 4 4 5 5 5 11 11 11 3 3 3 5 5 5 11 11 11 3 3 3 4 4 4 11 11 11 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 8 8 8 2 2 12 12 13 13 2 2 14 14 15 15 4 4 10 10 4 4 4 7 7 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 2 8 9 1 8 9 1 8 9 1 8 9 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 7 10 7 10 7 10 6 16 6 16 6 16 5 16 5 16 23 24 25 23 24 179.6682 -60.7957 60.1822 60.3906 -57.5895 178.4116 -60.778 -178.7581 57.243 179.9031 61.923 -62.0759 -149.5566 88.4572 -31.5866 -22.9455 -144.9317 95.0245 91.5176 -30.4686 -150.5125 149.51 31.4586 -88.441 22.8825 -95.1689 144.9315 -91.6799 150.2686 30.3691 64.7649 -175.5741 -55.0912 -179.7091 -60.0482 60.4347 -55.3105 64.3505 -175.1667 54.7364 -65.1669 175.1691 -60.7881 179.3086 59.6447 174.773 54.8697 -64.7943 14.6832 -167.9671 136.8135 -45.8367 -103.4098 73.94 -14.9734 168.186 102.7428 -74.0978 -136.6198 46.5396 0.2394 177.0203 -176.9169 -0.1361 -178.0155 61.047 -57.3092 -1.149 -122.0865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 124.09570000000001 AuxInfo=1/0/N:10,8,9,7,5,4,6,2,3,1/E:(2,3)/CRV:4.3,7.3/rA:26OCCCCC3C3CCCHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s5s6;s3;s3;s6;s2;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.372817 0.000000 1.444999 1.546448 0.000000 2.883617 1.553979 2.589676 0.000000 2.911348 1.556608 2.594203 2.461619 0.000000 3.777026 2.422695 3.719884 1.514340 2.359971 0.000000 3.789976 2.424275 3.721723 2.368308 1.507448 1.343170 0.000000 2.419378 2.552962 1.534964 3.073195 3.953581 4.513022 4.872166 0.000000 2.421012 2.553797 1.534570 3.949113 3.058978 4.859334 4.494973 2.524044 0.000000 5.001411 3.834335 5.069115 2.598630 3.809043 1.482888 2.540361 5.651361 6.303296 0.000000 3.336101 1.113775 2.162454 2.185457 2.186712 3.003583 3.003432 2.782379 2.800699 4.307352 0.000000 3.715709 2.215098 3.172832 1.098766 3.343855 2.187492 3.198763 3.190122 4.517586 2.854102 2.363098 0.000000 2.438048 2.203792 2.627805 1.108745 3.069726 2.157316 3.022965 2.951715 4.120274 2.970437 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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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|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 1.13228 0.85953 0.93799 0.91654 1.12566 1.34651 0.99467 0.35711 0.53751 0.25399 1.17436 0.81402 0.72610 0.57608 0.85862 0.85174 0.89928 0.01496 0.02091 0.16943 1.17449 0.81399 0.74978 0.44348 0.90672 0.89211 0.70505 0.09522 0.00218 -0.05197 1.17425 0.81413 0.72295 0.67635 0.86192 0.89886 0.92323 0.09376 0.18061 0.22455 1.17426 0.81419 0.72592 0.64086 0.87303 0.88589 0.92061 0.09556 0.14504 0.19818 1.17444 0.81405 0.75918 0.33595 0.88372 0.91884 0.76886 -0.15381 -0.10477 0.17380 1.17440 0.81406 0.74893 0.52365 0.88912 0.93555 0.78797 0.16692 0.13164 0.26613 1.17422 0.81423 0.72680 0.69165 0.91842 0.88792 0.92338 0.20920 0.16397 0.25036 1.17422 0.81423 0.72664 0.69276 0.90058 0.90341 0.92617 0.18500 0.17654 0.26089 1.17416 0.81431 0.72507 0.71682 0.90102 0.92685 0.92279 0.17473 0.25495 0.23305 0.51643 0.25861 0.51804 0.27476 0.50754 0.25205 0.50855 0.25440 0.51829 0.27977 0.52519 0.22620 0.51596 0.27820 0.51427 0.26924 0.51321 0.23616 0.51275 0.23837 0.51591 0.27886 0.51418 0.26828 0.51318 0.25678 0.51163 0.26549 0.51114 0.26448 0.49811 0.16854 1.7427 0.5074 -0.5964 1.9106 -56.2489 -61.4929 -62.9785 0.3016 1.6091 0.2814 3.9912 -1.2528 -2.7384 0.3016 1.6091 0.2814 6.3583 -6.9917 6.8732 -5.4926 1.4514 15.1066 7.3655 1.6413 3.2024 2.9666 -1557.4480 -493.1000 -204.2133 29.8006 49.5263 14.1249 0.7299 31.2274 3.5402 -350.4113 -289.5493 -116.5801 1.6747 6.7810 0.9053 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 0 124.09570000000001 AuxInfo=1/0/N:10,8,9,7,5,4,6,2,3,1/E:(2,3)/CRV:4.3,7.3/rA:26OCCCCC3C3CCCHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s5s6;s3;s3;s6;s2;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.414625 0.000000 1.491647 1.550373 0.000000 2.964746 1.561945 2.621794 0.000000 2.970388 1.565507 2.624414 2.473548 0.000000 3.970162 2.431115 3.797095 1.527402 2.394895 0.000000 3.960196 2.415904 3.783293 2.376031 1.520737 1.361558 0.000000 2.474940 2.558351 1.546498 3.092841 3.982697 4.553783 4.905896 0.000000 2.475889 2.557226 1.546440 3.978707 3.089490 4.919390 4.539418 2.543190 0.000000 5.247376 3.873504 5.183459 2.651938 3.864138 1.507690 2.575396 5.728144 6.394528 0.000000 3.371319 1.109612 2.151814 2.175873 2.177117 2.921648 2.906720 2.773899 2.773838 4.248508 0.000000 3.733545 2.236535 3.148743 1.107604 3.398748 2.203182 3.236364 3.111352 4.503010 2.898220 2.393291 0.000000 2.517874 2.207831 2.704491 1.109592 3.021986 2.175160 3.004144 3.080865 4.192974 3.049521 3.056918 1.786923 0.000000 2.523349 2.208547 2.703718 3.021382 1.109107 3.022374 2.175225 4.194179 3.071782 4.418043 3.055507 4.064281 3.193763 0.000000 3.738230 2.235954 3.147538 3.395576 1.106698 3.254375 2.203575 4.500609 3.105076 4.661275 2.389338 4.170097 4.062584 1.786972 0.000000 4.886355 3.467118 4.795814 3.433278 2.308956 2.179792 1.096152 5.983083 5.396179 2.919244 3.865545 4.240345 4.001557 2.773907 2.665495 0.000000 2.775765 3.524301 2.198406 4.113765 4.811968 5.566718 5.853272 1.107623 2.762364 6.744179 3.779368 4.171809 3.928366 4.841580 5.278635 6.910860 0.000000 3.445127 2.822089 2.201553 3.440588 4.299579 4.834592 5.185413 1.105869 2.839782 5.974697 2.581643 3.204793 3.726482 4.736771 4.629631 6.244129 1.787279 0.000000 2.691750 2.814386 2.191403 2.742851 4.277248 4.268213 4.901768 1.102985 3.504163 5.231001 3.161471 2.595801 2.517750 4.496954 4.986429 5.995200 1.790440 1.792579 0.000000 2.690172 2.815784 2.191311 4.272759 2.740570 4.916398 4.258773 3.503892 1.102986 6.420082 3.166158 4.988792 4.492104 2.506014 2.595923 4.955432 3.760877 3.863362 4.349518 0.000000 2.780662 3.523670 2.198701 4.809249 4.113390 5.867907 5.554912 2.759359 1.107606 7.314288 3.777430 5.280478 4.842991 3.924304 4.167691 6.417218 2.514786 3.152082 3.760870 1.790707 0.000000 3.445521 2.817342 2.201402 4.294315 3.429610 5.195181 4.813480 2.843326 1.105874 6.647231 2.577732 4.632989 4.735791 3.710788 3.187274 5.643581 3.162683 2.694058 3.864624 1.792203 1.787176 0.000000 5.982740 4.587712 5.964996 3.579073 4.229486 2.174852 2.749813 6.668898 7.046076 1.104037 4.936554 3.927050 3.993241 4.746871 4.899361 2.652739 7.683595 6.905649 6.250075 6.924970 8.011563 7.286006 0.000000 5.839312 4.225730 5.555955 2.970038 4.482448 2.170991 3.305175 5.867140 6.780652 1.108408 4.357141 2.795963 3.519374 5.192062 5.179435 3.700570 6.923553 5.941279 5.323699 6.939075 7.705554 6.889710 1.790573 0.000000 5.248117 4.341855 5.434030 2.941171 4.443169 2.168293 3.289861 5.874483 6.772137 1.108519 4.886535 3.188892 2.933679 4.790662 5.374314 3.675351 6.808014 6.267000 5.222616 6.835046 7.590339 7.157737 1.789983 1.775677 0.000000 0.991483 3.287768 2.033346 3.873144 3.874293 4.950525 4.939167 2.646888 2.643231 6.194791 4.134940 4.532317 3.345141 3.343552 4.530996 5.842652 2.528342 3.678064 2.955926 2.945514 2.529210 3.676689 6.949039 6.765022 6.127138 0.000000 2.5168863 0.8068732 0.7132070 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4140 LenP2D= 14603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.17D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -426.876627276781 -426.961699303401 -0.085072026620 -427.167027263894 -0.205327960493 -427.173924359139 -0.006897095246 -427.177392173266 -0.003467814127 -427.177447392579 -0.000055219312 -427.177451470679 -0.000004078100 -427.177480245397 -0.000028774718 -427.177480102467 0.000000142931 -427.177480437730 -0.000000335264 -427.177480486470 -0.000000048739 -427.177480488460 -0.000000001991 -427.177480488483 -0.000000000023 -427.177480488489 -0.000000000006 -427.177480488493 -0.000000000004 -427.177480488 15 4.253666568157e+02 -2.126781441730e+03 7.080331733397e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 939524096 MDV= 900920608 LenX= 900920608 LenY= 900902743 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.85635796e-01 1.99636420e-01 -2.34647948e-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 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 -0.019457203 -0.002444790 0.019011126 0.001945650 0.000336743 -0.003063594 0.006165534 0.000429576 -0.011477326 0.003164292 -0.000035753 0.003215132 0.005096089 -0.005093904 0.002670403 -0.002296491 0.010350774 -0.003547051 0.013942810 -0.005629732 -0.004528908 -0.003651757 0.003981806 -0.004092654 -0.001991434 -0.005700158 -0.003522755 -0.011097844 0.000547257 0.003212938 0.000146474 0.000010156 0.003532847 -0.001785091 0.004412425 -0.003374864 0.000311619 0.000309330 0.000036166 0.001152091 -0.000128184 -0.000312034 0.001271789 -0.004413260 -0.002318913 -0.013358481 -0.007953873 0.003644727 0.008283729 -0.000749327 0.003801290 0.000808663 -0.000044612 -0.007857085 -0.004169301 0.002363376 0.001500967 -0.003022818 -0.003220124 0.001732176 0.007549475 0.004074939 0.003415545 0.000792660 -0.000526180 -0.007757646 -0.002989146 -0.003102654 0.000738416 -0.001074096 0.004568124 -0.004147544 -0.000011444 0.005012700 0.003354616 0.014274231 0.002645348 0.006134023 0.019457203 0.005797469 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -427.182343424239 -427.182604947461 -0.000261523222 -427.182604190879 0.000000756582 -427.182606312590 -0.000002121711 -427.182698427806 -0.000092115217 -427.182698336375 0.000000091432 -427.182698561155 -0.000000224781 -427.182698600563 -0.000000039408 -427.182698607634 -0.000000007071 -427.182698607654 -0.000000000020 -427.182698607671 -0.000000000016 -427.182698608 11 4.248981996685e+02 -2.112855271466e+03 7.013415363054e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 939524096 MDV= 900920608 LenX= 900920608 LenY= 900902743 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= 8778 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 O O O O O O O O O O O O O O O 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 -18.748810 -9.954070 -9.893283 -9.889254 -9.884110 -9.883954 -9.880181 -9.878351 -9.877881 -9.875034 -0.916087 -0.756706 -0.705635 -0.656961 -0.628258 -0.614145 -0.586047 -0.531278 -0.489388 -0.449477 -0.429522 -0.415943 -0.394393 -0.375363 -0.369279 -0.357097 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15.958005 15.956756 15.955596 15.955740 15.956372 15.956585 15.957289 15.955774 2.485636 1.415079 1.534883 1.396638 1.350348 1.439986 1.450186 1.525855 1.408037 1.237867 1.287470 1.116814 1.108411 1.173499 1.132280 1.068094 1.123315 1.065332 1.026523 1.019855 1.151646 1.385784 1.402245 1.334032 1.470912 1.414227 1.763346 2.254225 1.173875 1.374371 1.352284 1.216473 1.251115 1.428331 1.245822 1.078203 1.187794 1.022868 1.093636 1.141309 1.098128 1.174900 1.134526 1.056432 1.099552 1.152874 1.164455 1.144861 1.287693 1.121702 1.409357 1.237193 1.225209 1.163462 1.455607 1.568958 1.547733 1.331547 1.424473 1.664486 1.435242 1.270906 1.468651 1.612411 2.373593 2.580955 2.080590 1.491482 2.025438 1.769292 2.084590 2.038922 1.997846 2.011961 2.137754 2.171716 1.995793 2.303739 2.218468 1.948788 2.263243 2.149372 2.389715 2.499788 2.461976 2.611412 2.988805 3.067092 2.990624 3.038656 3.112893 2.890177 3.056203 2.579179 3.023756 2.997791 2.638431 2.643303 2.634618 2.685111 2.604292 2.725504 2.632642 2.646886 2.660027 2.597399 2.786475 2.570997 2.900711 2.806808 3.051465 4.986681 57.411291 57.415219 57.410428 57.398002 57.400358 57.381013 57.400754 57.377057 57.385894 105.849163 4.248981996685D+02 PT662.500S 2018-03-10T01:19:01.000+01:00 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 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 -0.461782 -0.105493 0.268940 -0.570612 -0.473546 0.429745 -0.438375 -0.760145 -0.760453 -0.843742 0.224961 0.207200 0.240410 0.237050 0.201940 0.248612 0.205848 0.216499 0.250627 0.248879 0.205229 0.217545 0.230033 0.222884 0.224384 0.333359 0.00000 -9.88395 -9.88018 -9.87835 -9.87788 -9.87503 -0.91609 -0.75671 -0.70563 -0.65696 -0.62826 -0.61414 -0.58605 -0.53128 -0.48939 -0.44948 -0.42952 -0.41594 -0.39439 -0.37536 -0.36928 -0.35710 -0.35641 -0.34723 -0.34508 -0.32988 -0.31344 -0.30112 -0.28761 -0.28409 -0.27996 -0.27152 -0.26124 -0.21131 -0.18324 0.00585 0.04482 0.08617 0.10219 0.10804 0.11410 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.74881 -9.95407 -9.89328 -9.88925 -9.88411 -9.88395 -9.88018 -9.87835 -9.87788 -9.87503 -0.91609 -0.75671 -0.70563 -0.65696 -0.62826 -0.61414 -0.58605 -0.53128 -0.48939 -0.44948 -0.42952 -0.41594 -0.39439 -0.37536 -0.36928 -0.35710 -0.35641 -0.34723 -0.34508 -0.32988 -0.31344 -0.30112 -0.28761 -0.28409 -0.27996 -0.27152 -0.26124 -0.21131 -0.18324 0.00585 0.04482 0.08617 0.10219 0.10804 0.11410 0.12079 0.12245 0.13695 0.14632 0.15016 0.15350 0.16192 0.16757 0.17544 0.17885 0.18243 0.18483 0.19653 0.20140 0.21360 0.21437 0.23137 0.23756 0.25328 0.26106 0.28505 0.28795 0.29200 0.31044 0.31751 0.32474 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-0.01416 -0.06011 0.00054 0.06777 -0.01077 -0.06104 -0.04658 0.05612 0.02941 0.02988 0.01444 -0.00057 -0.00057 -0.03166 -0.02878 0.02272 0.01062 -0.10349 -0.00011 -0.02862 0.00006 1.08370 -0.20707 -0.03516 -0.73805 -0.57262 0.31926 0.20175 0.23044 -0.22566 0.32404 -0.03049 0.22707 0.08182 -0.43397 -0.21093 -0.07377 0.11764 0.04873 -0.16089 -0.00591 -0.04641 -0.15603 -0.17042 -0.00382 0.12362 -0.10731 0.36394 -0.33675 -0.10697 -0.05351 -0.03773 0.08942 -0.14506 -0.14216 0.00720 -0.10065 0.07026 -0.13334 -0.11173 -0.06259 -0.58387 0.18809 -0.10167 -0.00736 -0.36193 -0.16703 -0.52523 -0.20051 0.35771 0.09688 -0.20974 -0.41848 -0.15284 0.52095 0.82964 -0.24772 0.54975 0.48725 -0.81230 -0.34256 0.72463 -1.14126 0.00197 -0.17868 -0.12121 -0.36553 -0.02615 -0.05124 0.14593 0.16851 -0.02458 -0.35907 0.42766 -0.00914 -0.08042 -0.03731 -0.04480 -0.11085 0.30180 0.09033 -0.37904 0.22709 -0.02160 -0.01349 -0.01466 -0.04275 0.00048 0.00958 0.01781 -0.04676 -0.00371 -0.01685 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|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 1.13238 0.85944 0.94351 0.93411 1.09548 1.34292 0.99074 0.34229 0.54222 0.28971 1.17437 0.81403 0.72625 0.57758 0.85444 0.84619 0.90219 0.00665 0.02041 0.15495 1.17455 0.81396 0.74667 0.47941 0.90494 0.88586 0.68617 0.10341 -0.01386 -0.03666 1.17427 0.81415 0.72144 0.68679 0.85467 0.89425 0.92274 0.09683 0.18014 0.23660 1.17428 0.81421 0.72468 0.64985 0.86331 0.88269 0.92257 0.10035 0.14644 0.21024 1.17448 0.81408 0.75781 0.36488 0.87707 0.91122 0.75949 -0.15904 -0.11337 0.18851 1.17444 0.81409 0.74793 0.54545 0.88427 0.92322 0.77899 0.16225 0.11688 0.27020 1.17425 0.81425 0.72501 0.70327 0.91309 0.88268 0.91507 0.21221 0.16318 0.24073 1.17425 0.81425 0.72493 0.70385 0.89423 0.89952 0.91736 0.18756 0.18118 0.24685 1.17420 0.81433 0.72315 0.73147 0.89040 0.92153 0.91773 0.17708 0.25507 0.23210 0.51716 0.26122 0.51466 0.27891 0.50697 0.24958 0.50749 0.24880 0.51534 0.28164 0.51559 0.25206 0.51055 0.28987 0.50949 0.27900 0.51101 0.23436 0.51076 0.23573 0.51051 0.29047 0.50945 0.27869 0.51055 0.26077 0.50796 0.27113 0.50765 0.26946 0.49103 0.17964 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 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 -0.472800 -0.077060 0.255521 -0.581882 -0.488633 0.424862 -0.417738 -0.743755 -0.743974 -0.837071 0.221622 0.206436 0.243452 0.243706 0.203025 0.232346 0.199579 0.211519 0.254636 0.253515 0.199025 0.211859 0.228676 0.220908 0.222895 0.329333 0.00000 6.60590968e-01 2.16424155e-01 -3.24131655e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6791 0.5501 -0.8239 1.9495 -55.5915 -61.6256 -64.0580 0.1934 1.0238 0.2294 4.8335 -1.2005 -3.6330 0.1934 1.0238 0.2294 7.1119 -6.5715 3.5172 -6.0733 2.1668 14.3853 6.3020 1.7657 2.2392 2.7717 -1598.5791 -496.7084 -212.4638 33.7016 50.3274 12.6244 2.6902 21.2797 4.5511 -361.4213 -301.3785 -119.0657 4.3108 5.1000 0.8461 0 -427.1826986 9.073E-9 7.394E-5 3.5935776,-0.8925669,-2.7010107,0.1438227,0.761176,0.1705334 C01 [X(C9H16O1)] 0.660591 0.2164242 -0.3241317 @ 0.000301474 0.000027115 0.000044719 0.000091036 -0.000041267 -0.000147309 -0.000107522 -0.000025361 -0.000007390 -0.000120745 0.000034683 -0.000006208 0.000011447 -0.000035042 -0.000058192 0.000030589 0.000006207 -0.000039384 -0.000166243 0.000117235 0.000059446 0.000070212 -0.000213486 0.000050078 -0.000028136 0.000244817 0.000071362 0.000200071 -0.000004748 -0.000008660 -0.000018498 -0.000015460 -0.000012348 -0.000036721 -0.000036898 0.000013398 0.000018998 -0.000004958 0.000016462 0.000021156 0.000022303 0.000044521 -0.000013439 -0.000002782 0.000025815 0.000112114 -0.000061881 -0.000010111 -0.000001580 0.000032809 -0.000031040 -0.000021961 0.000046245 -0.000017295 -0.000054653 0.000011926 -0.000007845 -0.000035478 -0.000017114 0.000003312 0.000017284 -0.000009523 -0.000022229 -0.000008292 -0.000044286 -0.000009276 -0.000053012 -0.000003971 0.000010142 -0.000019850 -0.000001772 -0.000001764 -0.000060618 -0.000022767 0.000020445 -0.000127634 -0.000002026 0.000019351 124.09570000000001 AuxInfo=1/0/N:10,8,9,7,5,4,6,2,3,1/E:(2,3)/CRV:4.3,7.3/rA:26OCCCCC3C3CCCHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s5s6;s3;s3;s6;s2;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000274465 EM64L-G09RevD.01 10-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:10,8,9,7,5,4,6,2,3,1/E:(2,3)/CRV:4.3,7.3/rA:26OCCCCC3C3CCCHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s5s6;s3;s3;s6;s2;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11770.inp" -scrdir="/scratch/" chk=000274465-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 000274465 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 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 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 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 (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| 0.000307 0.000074 0.022376 0.004651 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.632859e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 559.4328203834 132 304 132 39 39 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 26 26 26 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 0 124.09570000000001 AuxInfo=1/0/N:10,8,9,7,5,4,6,2,3,1/E:(2,3)/CRV:4.3,7.3/rA:26OCCCCC3C3CCCHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s5s6;s3;s3;s6;s2;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.414625 0.000000 1.491647 1.550373 0.000000 2.964747 1.561945 2.621794 0.000000 2.970387 1.565507 2.624413 2.473548 0.000000 3.970162 2.431116 3.797095 1.527402 2.394895 0.000000 3.960197 2.415905 3.783294 2.376031 1.520737 1.361558 0.000000 2.474940 2.558350 1.546498 3.092841 3.982697 4.553783 4.905897 0.000000 2.475889 2.557226 1.546440 3.978707 3.089489 4.919390 4.539419 2.543189 0.000000 5.247376 3.873504 5.183458 2.651938 3.864137 1.507690 2.575395 5.728144 6.394528 0.000000 3.371320 1.109612 2.151814 2.175873 2.177118 2.921648 2.906720 2.773899 2.773838 4.248507 0.000000 3.733546 2.236535 3.148743 1.107604 3.398748 2.203183 3.236364 3.111352 4.503011 2.898220 2.393291 0.000000 2.517875 2.207832 2.704491 1.109592 3.021986 2.175160 3.004145 3.080865 4.192974 3.049521 3.056919 1.786923 0.000000 2.523349 2.208547 2.703719 3.021383 1.109106 3.022374 2.175226 4.194179 3.071783 4.418042 3.055507 4.064282 3.193763 0.000000 3.738230 2.235953 3.147538 3.395577 1.106699 3.254376 2.203576 4.500609 3.105075 4.661275 2.389338 4.170098 4.062584 1.786973 0.000000 4.886355 3.467117 4.795814 3.433279 2.308956 2.179792 1.096151 5.983083 5.396178 2.919244 3.865544 4.240346 4.001557 2.773907 2.665495 0.000000 2.775765 3.524301 2.198406 4.113765 4.811968 5.566718 5.853272 1.107624 2.762364 6.744179 3.779369 4.171810 3.928367 4.841580 5.278634 6.910860 0.000000 3.445128 2.822089 2.201553 3.440589 4.299579 4.834593 5.185414 1.105869 2.839782 5.974697 2.581644 3.204794 3.726483 4.736771 4.629630 6.244129 1.787279 0.000000 2.691750 2.814386 2.191403 2.742851 4.277247 4.268214 4.901768 1.102985 3.504163 5.231001 3.161471 2.595801 2.517750 4.496954 4.986429 5.995200 1.790440 1.792579 0.000000 2.690171 2.815784 2.191311 4.272760 2.740570 4.916399 4.258774 3.503892 1.102985 6.420081 3.166158 4.988792 4.492104 2.506015 2.595923 4.955432 3.760876 3.863361 4.349517 0.000000 2.780662 3.523670 2.198701 4.809249 4.113389 5.867908 5.554912 2.759359 1.107606 7.314287 3.777430 5.280478 4.842992 3.924304 4.167690 6.417217 2.514785 3.152082 3.760870 1.790706 0.000000 3.445522 2.817341 2.201403 4.294316 3.429610 5.195181 4.813480 2.843325 1.105875 6.647230 2.577732 4.632989 4.735792 3.710788 3.187274 5.643580 3.162683 2.694058 3.864623 1.792203 1.787176 0.000000 5.982740 4.587712 5.964995 3.579073 4.229486 2.174851 2.749812 6.668897 7.046075 1.104037 4.936553 3.927050 3.993240 4.746871 4.899361 2.652740 7.683595 6.905650 6.250074 6.924970 8.011562 7.286006 0.000000 5.839312 4.225730 5.555955 2.970037 4.482448 2.170991 3.305175 5.867140 6.780652 1.108409 4.357141 2.795963 3.519374 5.192062 5.179436 3.700570 6.923553 5.941279 5.323699 6.939075 7.705554 6.889710 1.790573 0.000000 5.248117 4.341856 5.434030 2.941171 4.443169 2.168294 3.289861 5.874483 6.772137 1.108519 4.886535 3.188892 2.933678 4.790662 5.374314 3.675352 6.808015 6.267001 5.222616 6.835046 7.590339 7.157737 1.789983 1.775678 0.000000 0.991483 3.287768 2.033347 3.873145 3.874293 4.950526 4.939168 2.646889 2.643232 6.194791 4.134941 4.532318 3.345142 3.343553 4.530996 5.842651 2.528341 3.678065 2.955926 2.945514 2.529210 3.676690 6.949038 6.765022 6.127138 0.000000 C9H16O 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 0 124.09570000000001 AuxInfo=1/0/N:10,8,9,7,5,4,6,2,3,1/E:(2,3)/CRV:4.3,7.3/rA:26OCCCCC3C3CCCHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s5s6;s3;s3;s6;s2;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5168860 0.8068732 0.7132070 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= 4278 NPrTT= 21168 LenC2= 4140 LenP2D= 14603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.17D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -426.897413459648 -426.974716431397 -0.077302971749 -427.169958320166 -0.195241888769 -427.178540839241 -0.008582519075 -427.182554313647 -0.004013474406 -427.182634249514 -0.000079935867 -427.182641656612 -0.000007407098 -427.182645447142 -0.000003790529 -427.182707820226 -0.000062373084 -427.182707931978 -0.000000111752 -427.182707929192 0.000000002787 -427.182707948056 -0.000000018864 -427.182707950552 -0.000000002496 -427.182707950603 -0.000000000051 -427.182707950606 -0.000000000004 -427.182707950608 -0.000000000002 -427.182707951 16 4.248981571325e+02 -2.112855145787e+03 7.013414603205e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779965. IVT= 72682 IEndB= 72682 NGot= 939524096 MDV= 900920384 LenX= 900920384 LenY= 900902519 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= 8778 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714856. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 4.48D-15 1.23D-09 XBig12= 1.35D+02 7.82D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.48D-15 1.23D-09 XBig12= 2.51D+01 1.63D+00. 78 vectors produced by pass 2 Test12= 4.48D-15 1.23D-09 XBig12= 4.92D-02 3.20D-02. 78 vectors produced by pass 3 Test12= 4.48D-15 1.23D-09 XBig12= 8.75D-06 2.41D-04. 31 vectors produced by pass 4 Test12= 4.48D-15 1.23D-09 XBig12= 4.85D-10 1.54D-06. 3 vectors produced by pass 5 Test12= 4.48D-15 1.23D-09 XBig12= 1.19D-14 8.65D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 346 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.394 -3.554 101.737 1.081 0.301 77.607 155.848 -9.666 183.658 0.334 0.740 135.014 (Enter /mnt/data/applications/G09/g09/l716.exe) PT877.100S 2018-03-10T01:22:47.000+01:00 -18.74881 -9.95407 -9.89329 -9.88926 -9.88411 -9.88395 -9.88018 -9.87835 -9.87788 -9.87504 -0.91609 -0.75671 -0.70564 -0.65696 -0.62826 -0.61415 -0.58605 -0.53128 -0.48939 -0.44948 -0.42952 -0.41594 -0.39439 -0.37536 -0.36928 -0.35710 -0.35641 -0.34724 -0.34508 -0.32988 -0.31344 -0.30113 -0.28762 -0.28409 -0.27996 -0.27152 -0.26124 -0.21131 -0.18324 0.00585 0.04482 0.08617 0.10218 0.10803 0.11409 0.12079 0.12245 0.13695 0.14632 0.15016 0.15350 0.16192 0.16757 0.17544 0.17885 0.18243 0.18483 0.19653 0.20140 0.21360 0.21437 0.23137 0.23756 0.25328 0.26106 0.28505 0.28795 0.29200 0.31044 0.31751 0.32474 0.34003 0.34612 0.35348 0.36681 0.38329 0.40094 0.42093 0.43356 0.43839 0.46314 0.46927 0.47440 0.49141 0.49914 0.51628 0.52910 0.55922 0.58028 0.60794 0.66498 0.67596 0.74071 0.74571 0.77175 0.82816 0.86022 0.89544 0.91941 0.93019 0.94395 0.95842 0.98022 1.02364 1.04664 1.05299 1.08868 1.09579 1.10669 1.11799 1.12666 1.14374 1.14849 1.17896 1.23315 1.25578 1.27005 1.28060 1.32431 1.41669 1.49232 1.70390 22.41366 22.50930 22.61780 22.63307 22.64397 22.65316 22.66887 22.70886 22.75205 41.52983 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 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 -0.472792 -0.077132 0.255504 -0.581908 -0.488604 0.424896 -0.417772 -0.743717 -0.743973 -0.837079 0.221650 0.206450 0.243469 0.243701 0.203020 0.232354 0.199574 0.211520 0.254640 0.253508 0.199027 0.211854 0.228678 0.220908 0.222895 0.329331 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.143460 0.144518 0.255504 -0.131989 -0.041883 0.424896 -0.185418 -0.077983 -0.079584 -0.164599 0.00000 -6.57520775e-01 -2.32155970e-01 -3.19381823e-01 1.14393516e+02 -3.55422695e+00 1.01736525e+02 1.08110487e+00 3.01137980e-01 7.76073746e+01 -8.5854 -0.0005 -0.0005 0.0004 4.9959 11.1935 72.8776 94.1762 160.6197 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 72.8485 94.1088 160.6184 174.9417 217.2486 228.9346 256.1276 274.3527 287.4553 291.4401 320.8758 366.0736 371.4892 442.1002 476.5848 531.2013 553.7272 628.3799 758.3304 801.2323 837.0155 870.6964 905.4508 909.9427 913.7582 944.9886 969.6976 988.3569 1007.5970 1022.5267 1052.9615 1085.0448 1106.9588 1135.3950 1146.8816 1184.3094 1199.0077 1209.8786 1258.9594 1269.2934 1288.0758 1304.5665 1322.2387 1353.4019 1374.4898 1391.2804 1394.4522 1457.0770 1460.1980 1461.0540 1464.6495 1466.5016 1470.2574 1474.1197 1485.7841 1677.8805 2956.9422 2965.7844 2969.9250 2970.2817 2972.6405 2976.1309 3019.0503 3026.4267 3027.9503 3056.6207 3065.1184 3076.3265 3092.2821 3096.0613 3139.6981 3549.5370 3.1944 2.6159 1.7846 1.3948 1.0486 2.2426 1.3503 2.3351 1.0913 2.1293 2.5812 2.2838 2.9535 2.0565 3.2312 2.8649 2.4806 3.6853 4.8451 1.2227 2.6974 4.0634 1.4216 1.6901 1.9921 1.7449 1.5602 1.3306 1.5436 1.4632 1.7008 3.7663 1.4073 1.2324 1.6553 2.2047 1.4924 2.8817 1.4221 1.4333 1.3820 1.5843 2.3745 2.1063 1.2254 1.2128 1.2748 1.0660 1.0532 1.0509 1.0727 1.0931 1.0608 1.0620 1.0701 6.4286 1.0388 1.0577 1.0596 1.0377 1.0678 1.0536 1.1012 1.0966 1.1005 1.0984 1.0973 1.0978 1.0988 1.0984 1.0957 1.0660 0.0100 0.0136 0.0271 0.0252 0.0292 0.0693 0.0522 0.1036 0.0531 0.1066 0.1566 0.1803 0.2401 0.2368 0.4324 0.4763 0.4481 0.8574 1.6416 0.4625 1.1134 1.8150 0.6867 0.8245 0.9800 0.9181 0.8644 0.7658 0.9233 0.9014 1.1111 2.6125 1.0160 0.9360 1.2828 1.8219 1.2641 2.4853 1.3280 1.3605 1.3509 1.5887 2.4459 2.2732 1.3640 1.3832 1.4605 1.3334 1.3231 1.3217 1.3558 1.3850 1.3511 1.3596 1.3919 10.6633 5.3512 5.4813 5.5068 5.3939 5.5593 5.4983 5.9137 5.9178 5.9446 6.0463 6.0740 6.1214 6.1905 6.2032 6.3636 7.9128 1.1224 0.9983 0.8128 0.4117 2.3262 0.9491 1.0337 10.3497 108.2473 12.4163 0.6929 0.9703 9.1824 5.9326 3.6270 7.2528 0.7468 1.2420 22.5544 28.7202 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