Gaussian 09 GINC-KIMIK2097 CBGUSER 000154318 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.10399999999993 0 1 AuxInfo=1/0/N:14,15,12,13,9,10,8,11,6,7,4,5,2,1,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:25OOOOOCCC3CCC3C3C3C3C3HHHHHHHHHH/rB:;s1;;;s1;s2s3s6;s6;s4s6;s5s7;s2s8;s8;s11;s12;s13s14;s9;s9;s10;s10;s12;s13;s14;s4;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20788.inp" -scrdir="/scratch/" chk=000154318.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000154318 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 3 6 7 11 7 9 23 10 25 7 8 9 10 11 12 16 17 18 19 13 14 20 15 21 15 22 24 1.4809 1.4461 1.465 1.3898 1.4462 1.424 0.9723 1.4229 0.9726 1.5442 1.5395 1.5006 1.5039 1.4086 1.388 1.0955 1.0952 1.0945 1.0937 1.381 1.3999 1.0854 1.3934 1.0837 1.4043 1.0868 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 7 1 9 10 1 1 1 7 7 8 2 2 2 3 3 6 6 6 11 4 4 4 6 6 16 5 5 5 7 7 18 2 2 8 8 8 14 11 11 15 12 12 15 13 13 14 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 11 7 23 25 7 8 9 8 9 9 3 6 10 6 10 10 11 12 12 6 16 17 16 17 17 7 18 19 18 19 19 8 13 13 14 20 20 15 21 21 15 22 22 14 24 24 91.3534 108.0028 91.154 107.0262 107.4235 88.6494 116.8743 112.0976 100.944 119.9909 115.3686 115.211 109.2844 111.1819 88.8359 111.0147 119.829 109.4786 132.2012 118.3201 109.5099 107.8496 108.6184 111.4483 111.5965 107.6985 109.3926 108.1311 106.8982 112.2196 111.8905 108.1015 112.2899 124.1385 123.5715 119.3261 120.6244 120.0494 117.326 121.6317 121.0423 120.8713 119.6122 119.5166 120.5851 119.8267 119.5882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 6 3 3 3 11 11 11 7 7 1 1 1 23 23 23 25 25 25 1 1 1 8 8 8 9 9 9 1 1 7 7 9 9 1 1 1 7 7 7 8 8 8 2 2 2 3 3 3 6 6 6 6 6 12 12 6 6 11 11 2 2 8 8 8 8 20 20 11 11 21 21 12 12 22 22 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 6 6 6 7 7 7 11 11 7 7 7 9 9 9 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 7 7 8 9 3 6 10 8 13 2 6 10 6 16 17 7 18 19 2 3 10 2 3 10 2 3 10 11 12 11 12 11 12 4 16 17 4 16 17 4 16 17 5 18 19 5 18 19 5 18 19 2 13 2 13 14 20 14 20 15 21 15 21 15 22 15 22 14 24 14 24 13 24 13 24 0.6793 -0.6362 100.956 -122.6463 98.276 0.1739 -134.3135 -0.1813 179.953 -111.4625 -0.6361 121.0428 -179.7822 -58.3393 58.1165 60.1675 -177.345 -61.1668 117.0273 0.6514 -113.0398 -0.1005 -116.4764 129.8324 -128.0842 115.54 1.8488 -94.0805 85.9064 -0.0046 179.9823 130.9258 -49.0873 162.4308 43.1832 -77.2682 60.6042 -58.6434 -179.0949 -60.4768 -179.7244 59.8242 -51.3886 -171.3996 66.8757 78.2714 -41.7397 -163.4644 179.5267 59.5156 -62.2091 0.1162 179.9829 -179.8727 -0.0061 -179.9907 -0.0943 -0.0047 179.8917 179.8727 -0.1092 0.0218 -179.9601 -0.0008 179.9757 -179.8978 0.0786 -0.0268 -179.9938 179.9552 -0.0118 0.0172 179.9842 -179.9593 0.0078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5746 LenP2D= 19917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.54D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00487 0.00680 0.01104 0.01253 0.01313 0.01526 0.02060 0.02075 0.02110 0.02139 0.02176 0.02227 0.02261 0.03075 0.04195 0.04465 0.05560 0.05736 0.06215 0.06364 0.07323 0.08482 0.11041 0.11524 0.13070 0.13470 0.13498 0.13711 0.15986 0.15994 0.16000 0.16007 0.16411 0.17123 0.18535 0.18848 0.21996 0.22107 0.22195 0.22629 0.23594 0.24602 0.26123 0.28745 0.29352 0.31786 0.32507 0.34147 0.34212 0.34318 0.34439 0.34671 0.35194 0.35241 0.35415 0.35633 0.36181 0.38823 0.42243 0.42763 0.43571 0.44837 0.45270 0.46165 0.47815 0.48894 0.52958 0.53575 RFO step: Lambda=-7.92261394D-08. 1 2 3 0.00118208 0.00000116 0.00000000 0.00000182 0.00000153 0.00000153 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.98870 2.91887 2.80858 2.67968 2.81943 2.77437 1.86902 2.76070 1.87612 2.95135 2.83578 2.87681 2.88059 2.67392 2.65606 2.09426 2.09920 2.08119 2.09531 2.64680 2.67666 2.07009 2.67853 2.06566 2.67892 2.06852 2.07011 1.55225 1.87183 1.57539 1.91948 1.88314 1.55505 1.95090 1.88508 1.81718 2.10023 2.08540 1.95016 1.86702 1.86967 1.59897 1.98213 2.18190 1.89389 2.29676 2.09194 1.86303 1.94815 1.95477 1.90459 1.89984 1.89242 1.94252 1.84509 1.95742 1.92068 1.88828 1.90967 1.97180 2.16691 2.14393 2.07029 2.11035 2.10252 2.03854 2.11780 2.12684 2.10219 2.09259 2.08840 2.11941 2.07797 2.08580 -0.03940 0.03764 1.86772 -2.08705 1.70155 -0.02324 -2.40038 0.06414 -3.11247 -1.86348 0.03898 2.30236 2.94859 -1.25484 0.87087 0.90548 2.99055 -1.21272 1.93798 -0.03991 -2.14372 -0.02116 -1.99906 2.18032 -2.41790 1.88739 -0.21642 -1.59541 1.50826 0.05847 -3.12103 2.46301 -0.71649 2.97904 0.87123 -1.19106 1.23637 -0.87144 -2.93373 -1.04925 3.12612 1.06383 -0.90591 -2.94541 1.25216 1.25586 -0.78364 -2.86926 -3.10628 1.13740 -0.94821 -0.07923 3.09685 3.09505 -0.01205 -3.08865 0.04509 0.01149 -3.13796 -3.09974 0.04093 0.00348 -3.13904 -0.00306 3.13620 -3.13683 0.00243 0.00525 -3.13948 -3.13541 0.00304 -0.00550 3.13925 3.13842 -0.00002 -0.00001 -0.00001 0.00010 -0.00001 0.00002 0.00000 -0.00002 -0.00004 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00000 -0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 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 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00008 0.00039 -0.00003 0.00009 0.00001 0.00001 -0.00001 0.00005 0.00007 -0.00008 0.00011 0.00012 -0.00004 0.00003 -0.00005 -0.00005 -0.00001 -0.00002 0.00003 -0.00002 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00002 0.00002 0.00012 0.00005 -0.00002 -0.00015 0.00009 0.00008 -0.00014 0.00009 -0.00011 -0.00017 -0.00037 -0.00001 0.00041 0.00027 0.00008 -0.00007 -0.00001 -0.00012 0.00000 -0.00005 -0.00006 0.00006 0.00017 0.00001 0.00003 0.00014 0.00022 -0.00051 0.00014 -0.00003 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00004 -0.00003 0.00007 0.00002 0.00002 -0.00003 0.00002 -0.00002 0.00000 0.00014 -0.00014 -0.00008 0.00000 -0.00040 -0.00027 -0.00022 0.00028 0.00029 0.00005 -0.00016 0.00031 -0.00012 -0.00027 -0.00009 0.00060 0.00089 0.00115 0.00001 0.00016 -0.00048 0.00017 0.00032 -0.00032 0.00008 0.00023 -0.00041 0.00003 -0.00011 0.00000 -0.00014 -0.00004 -0.00018 -0.00093 -0.00083 -0.00103 -0.00091 -0.00081 -0.00101 -0.00097 -0.00087 -0.00107 0.00141 0.00123 0.00125 0.00128 0.00109 0.00111 0.00182 0.00164 0.00166 -0.00018 -0.00018 -0.00006 -0.00006 0.00008 0.00010 -0.00007 -0.00005 0.00007 0.00019 0.00008 0.00020 0.00018 0.00011 0.00016 0.00010 0.00003 -0.00001 -0.00009 -0.00013 -0.00016 -0.00012 -0.00010 -0.00006 -0.00006 -0.00009 0.00023 -0.00004 -0.00008 0.00003 -0.00004 -0.00013 -0.00005 -0.00008 -0.00001 -0.00005 0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00006 -0.00016 0.00005 -0.00019 -0.00002 0.00005 -0.00004 0.00011 -0.00002 -0.00006 -0.00003 -0.00001 0.00007 -0.00009 -0.00005 0.00006 0.00003 -0.00002 -0.00004 0.00006 -0.00015 0.00007 -0.00015 0.00001 0.00016 0.00006 0.00009 -0.00011 0.00010 -0.00015 0.00018 -0.00012 0.00010 -0.00003 -0.00007 -0.00001 0.00002 -0.00001 0.00005 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00002 -0.00017 0.00016 0.00016 0.00019 0.00000 0.00003 0.00001 0.00012 0.00010 0.00011 0.00016 0.00019 -0.00026 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0.00025 0.00006 -0.00034 0.00001 0.00008 -0.00004 -0.00004 -0.00003 0.00004 -0.00002 0.00001 -0.00006 0.00005 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00007 0.00018 -0.00040 -0.00024 -0.00021 0.00040 0.00038 0.00016 0.00001 0.00051 -0.00038 -0.00057 -0.00037 0.00036 0.00044 0.00054 -0.00017 -0.00001 -0.00070 0.00001 0.00018 -0.00051 0.00005 0.00021 -0.00048 0.00021 -0.00011 0.00022 -0.00010 0.00004 -0.00028 -0.00189 -0.00179 -0.00216 -0.00198 -0.00188 -0.00225 -0.00191 -0.00181 -0.00218 0.00173 0.00173 0.00188 0.00156 0.00155 0.00171 0.00210 0.00210 0.00225 -0.00041 -0.00039 -0.00013 -0.00011 0.00055 0.00016 0.00020 -0.00020 0.00010 0.00019 0.00008 0.00017 -0.00027 -0.00018 0.00012 0.00021 -0.00015 0.00005 -0.00024 -0.00004 0.00025 0.00005 0.00017 -0.00003 2.98860 2.91886 2.80920 2.67962 2.81944 2.77441 1.86899 2.76056 1.87612 2.95133 2.83570 2.87688 2.88076 2.67390 2.65609 2.09421 2.09914 2.08117 2.09530 2.64682 2.67663 2.07009 2.67851 2.06565 2.67893 2.06852 2.07010 1.55222 1.87170 1.57546 1.91941 1.88317 1.55509 1.95071 1.88529 1.81723 2.10003 2.08547 1.95004 1.86693 1.86921 1.59891 1.98260 2.18220 1.89395 2.29665 2.09198 1.86277 1.94822 1.95457 1.90454 1.90006 1.89265 1.94263 1.84501 1.95766 1.92074 1.88794 1.90968 1.97188 2.16687 2.14389 2.07026 2.11040 2.10250 2.03855 2.11774 2.12689 2.10220 2.09261 2.08838 2.11942 2.07798 2.08578 -0.03941 0.03766 1.86779 -2.08687 1.70115 -0.02348 -2.40059 0.06454 -3.11209 -1.86332 0.03899 2.30287 2.94821 -1.25541 0.87050 0.90583 2.99099 -1.21218 1.93781 -0.03993 -2.14442 -0.02115 -1.99888 2.17981 -2.41785 1.88760 -0.21689 -1.59520 1.50816 0.05870 -3.12113 2.46306 -0.71677 2.97715 0.86944 -1.19322 1.23439 -0.87332 -2.93599 -1.05116 3.12431 1.06165 -0.90418 -2.94369 1.25403 1.25742 -0.78209 -2.86755 -3.10418 1.13950 -0.94596 -0.07964 3.09646 3.09493 -0.01216 -3.08810 0.04524 0.01168 -3.13816 -3.09963 0.04112 0.00357 -3.13887 -0.00332 3.13602 -3.13671 0.00264 0.00510 -3.13943 -3.13565 0.00300 -0.00525 3.13930 3.13859 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000014 0.005185 0.001182 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.263802e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 3 6 7 11 7 9 23 10 25 7 8 9 10 11 12 16 17 18 19 13 14 20 15 21 15 22 24 1.5816 1.5446 1.4862 1.418 1.492 1.4681 0.989 1.4609 0.9928 1.5618 1.5006 1.5223 1.5243 1.415 1.4055 1.1082 1.1108 1.1013 1.1088 1.4006 1.4164 1.0954 1.4174 1.0931 1.4176 1.0946 1.0955 -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 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 3 7 1 9 10 1 1 1 7 7 8 2 2 2 3 3 6 6 6 11 4 4 4 6 6 16 5 5 5 7 7 18 2 2 8 8 8 14 11 11 15 12 12 15 13 13 14 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 11 7 23 25 7 8 9 8 9 9 3 6 10 6 10 10 11 12 12 6 16 17 16 17 17 7 18 19 18 19 19 8 13 13 14 20 20 15 21 21 15 22 22 14 24 24 88.9372 107.2481 90.2634 109.978 107.8958 89.0979 111.7785 108.0073 104.1165 120.3344 119.4848 111.7358 106.9725 107.1242 91.6145 113.5678 125.0137 108.5122 131.5949 119.8592 106.7439 111.6206 112.0 109.1247 108.8526 108.4278 111.2983 105.7161 112.1517 110.0467 108.1903 109.4158 112.9756 124.1546 122.8379 118.6188 120.9143 120.4653 116.7998 121.341 121.8592 120.4468 119.8967 119.6564 121.4332 119.059 119.5076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 6 3 3 3 11 11 11 7 7 1 1 1 23 23 23 25 25 25 1 1 1 8 8 8 9 9 9 1 1 7 7 9 9 1 1 1 7 7 7 8 8 8 2 2 2 3 3 3 6 6 6 6 6 12 12 6 6 11 11 2 2 8 8 8 8 20 20 11 11 21 21 12 12 22 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 6 6 6 7 7 7 11 11 7 7 7 9 9 9 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 7 7 8 9 3 6 10 8 13 2 6 10 6 16 17 7 18 19 2 3 10 2 3 10 2 3 10 11 12 11 12 11 12 4 16 17 4 16 17 4 16 17 5 18 19 5 18 19 5 18 19 2 13 2 13 14 20 14 20 15 21 15 21 15 22 15 22 14 24 14 24 13 24 13 -2.2576 2.1568 107.0123 -119.5792 97.4919 -1.3315 -137.5319 3.6749 -178.3314 -106.7698 2.2332 131.9156 168.9419 -71.8972 49.8971 51.8801 171.3458 -69.4838 111.0382 -2.2869 -122.8262 -1.2125 -114.5376 124.9232 -138.5354 108.1395 -12.3997 -91.4105 86.4172 3.3503 -178.822 141.1203 -41.052 170.6867 49.9179 -68.2427 70.8389 -49.9298 -168.0904 -60.1178 179.1135 60.9529 -51.9049 -168.7598 71.7432 71.9555 -44.8994 -164.3964 -177.9768 65.1684 -54.3286 -4.5396 177.4364 177.3335 -0.6904 -176.9666 2.5832 0.6581 -179.7921 -177.6018 2.345 0.1996 -179.8536 -0.1751 179.6912 -179.7271 0.1393 0.3009 -179.8791 -179.6456 0.1743 -0.3152 179.8657 179.8182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.10399999999993 AuxInfo=1/0/N:14,15,12,13,9,10,8,11,6,7,4,5,2,1,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:25OOOOOCCC3CCC3C3C3C3C3HHHHHHHHHH/rB:;s1;;;s1;s2s3s6;s6;s4s6;s5s7;s2s8;s8;s11;s12;s13s14;s9;s9;s10;s10;s12;s13;s14;s4;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.129731 0.000000 1.480866 2.458184 0.000000 3.657556 3.789556 4.117331 0.000000 4.209388 2.767266 3.018612 4.398527 0.000000 1.446107 2.454658 2.094122 2.388966 3.837213 0.000000 2.090606 1.465037 1.446170 3.062745 2.389011 1.544241 0.000000 2.544432 2.323927 3.096728 2.973907 4.615765 1.539532 2.378557 0.000000 2.444558 3.679274 3.245047 1.424033 4.449203 1.500642 2.636915 2.569381 0.000000 3.219928 2.449522 2.431642 3.058172 1.422915 2.637546 1.503874 3.632227 3.042696 0.000000 3.280589 1.389801 3.203100 3.710034 4.090997 2.408410 2.310077 1.408567 3.604866 3.499527 0.000000 3.507308 3.608188 4.348537 3.624162 5.986818 2.677240 3.757606 1.388018 3.282063 4.963335 2.401179 0.000000 4.556016 2.448079 4.471011 4.788960 5.121769 3.739439 3.644877 2.458194 4.847526 4.731513 1.381037 2.831617 0.000000 4.712489 4.125938 5.351219 4.709045 6.742352 3.902923 4.694582 2.406188 4.598522 5.901036 2.741957 1.399914 2.430006 0.000000 5.138894 3.680629 5.401551 5.200177 6.379350 4.315177 4.650958 2.800316 5.240680 5.806133 2.369705 2.439136 1.393384 1.404328 0.000000 2.611837 4.222244 3.261665 2.045560 4.350235 2.157376 2.924863 3.516991 1.095489 2.966787 4.432730 4.322726 5.748467 5.657785 6.255900 0.000000 2.867463 4.483637 3.997583 2.055038 5.525966 2.158988 3.564905 2.849337 1.095200 4.129101 4.125726 3.097506 5.239566 4.453251 5.356883 1.768911 0.000000 3.233906 3.408580 2.596871 3.247802 2.047430 2.942477 2.168992 4.239310 3.012554 1.094521 4.373415 5.511510 5.677931 6.600385 6.670125 2.543958 4.062700 0.000000 3.901134 2.786684 3.374193 2.526765 2.031150 2.956005 2.164319 3.729554 3.020261 1.093699 3.608630 4.940602 4.725907 5.808924 5.719993 3.089766 4.085249 1.771446 0.000000 3.662433 4.476919 4.782461 3.705201 6.629043 2.982240 4.336163 2.153962 3.201155 5.467939 3.396150 1.085390 3.916916 2.158599 3.420138 4.191673 2.661388 5.838805 5.440474 0.000000 5.307848 2.738815 4.956799 5.556799 5.167546 4.558986 4.140557 3.440657 5.705819 5.068145 2.156732 3.915284 1.083697 3.417645 2.161770 6.535094 6.203713 6.090572 5.070228 5.000604 0.000000 5.566024 5.212472 6.335227 5.454120 7.812375 4.816100 5.732518 3.389912 5.350678 6.926918 3.828719 2.155114 3.408545 1.086819 2.158055 6.417394 5.020986 7.582250 6.794510 2.480451 4.309338 0.000000 4.358416 4.750547 4.907042 0.972315 5.096196 3.221621 3.949535 3.855331 1.945281 3.761076 4.666304 4.329853 5.702385 5.417942 6.015731 2.261429 2.271386 3.749172 3.163662 4.222549 6.478947 6.051164 0.000000 6.195240 4.586323 6.409477 6.190495 7.254213 5.400259 5.668817 3.886705 6.305875 6.783322 3.361615 3.417345 2.151320 2.158609 1.086557 7.330697 6.390296 7.688394 6.659449 4.308282 2.492685 2.476278 6.975770 0.000000 4.545313 2.367860 3.377822 4.580864 0.972579 4.015484 2.542285 4.469784 4.771383 1.949196 3.682301 5.801167 4.519483 6.372982 5.835975 4.878840 5.816395 2.844896 2.269092 6.566532 4.418799 7.450096 5.355929 6.628261 0.000000 0.9761559 0.5254770 0.4454206 -10.02670 -9.99531 -9.97638 -9.97287 -9.95180 -9.92682 -9.92233 -9.92062 -9.91670 -9.91289 -1.09407 -1.00896 -0.97658 -0.94925 -0.85315 -0.79806 -0.75100 -0.69788 -0.69409 -0.65886 -0.62783 -0.57693 -0.56262 -0.53401 -0.51863 -0.48615 -0.48349 -0.47566 -0.45703 -0.43679 -0.43120 -0.42211 -0.41026 -0.39770 -0.39317 -0.37475 -0.37032 -0.34905 -0.34164 -0.32907 -0.32566 -0.31094 -0.30017 -0.29507 -0.27808 -0.24818 -0.24404 -0.23080 -0.21167 -0.20108 -0.08430 -0.05931 -0.03909 0.00789 0.03366 0.05326 0.07641 0.08752 0.08963 0.10309 0.10463 0.11830 0.12522 0.12879 0.13906 0.14687 0.15140 0.16157 0.17764 0.18308 0.19076 0.19930 0.20901 0.23358 0.25113 0.26448 0.26892 0.27116 0.27695 0.29371 0.29975 0.31142 0.31824 0.32875 0.33944 0.34176 0.35566 0.36012 0.37287 0.38300 0.38639 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36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13271 0.85879 0.98761 0.94751 1.21928 0.96922 1.11239 0.34897 0.25678 0.30633 1.13233 0.85931 0.94527 0.90934 0.97949 1.15927 1.29893 0.18704 0.34179 0.45466 1.13275 0.85874 0.99286 0.94107 1.25605 0.95033 1.08585 0.37701 0.24496 0.27056 1.13228 0.85954 0.94178 0.90620 1.34257 1.14674 0.97659 0.51223 0.39920 0.22207 1.13227 0.85953 0.94416 0.89626 1.16094 0.96887 1.33830 0.40718 0.20685 0.49952 1.17433 0.81363 0.74757 0.53877 0.90636 0.91359 0.74815 0.06346 0.04498 -0.02335 1.17449 0.81368 0.77264 0.41652 0.87656 0.81384 0.79241 0.04613 0.12227 0.03234 1.17428 0.81391 0.75143 0.37912 0.90339 0.89918 0.83035 -0.10917 -0.12983 0.20286 1.17429 0.81415 0.74537 0.62691 0.97398 0.93013 0.73585 0.23292 0.16664 0.02599 1.17427 0.81417 0.74560 0.60576 0.89749 0.78556 0.96313 0.13943 0.05745 0.19169 1.17440 0.81378 0.77942 0.29295 0.81532 0.92274 0.82590 -0.05826 0.01410 0.16955 1.17435 0.81401 0.75446 0.53549 0.92175 0.94872 0.76325 0.04160 0.20155 0.22937 1.17427 0.81411 0.74901 0.52033 0.91054 0.95092 0.80346 0.01732 0.17134 0.24149 1.17435 0.81415 0.75284 0.51594 0.93439 0.91424 0.78106 0.11895 0.00612 0.23903 1.17440 0.81412 0.75862 0.51962 0.93833 0.92245 0.75399 0.09391 -0.00136 0.22800 0.51937 0.25724 0.52063 0.26133 0.51599 0.25499 0.51568 0.24290 0.51998 0.23833 0.51527 0.22256 0.51888 0.24693 0.49612 0.13790 0.51888 0.24117 0.49220 0.14825 -2.7782 3.5948 -3.4547 5.7075 -86.4537 -72.3433 -93.1693 10.3129 -5.8651 -2.2434 -2.4650 11.6455 -9.1805 10.3129 -5.8651 -2.2434 -74.3167 17.7256 -7.0367 -7.9064 24.7843 -6.1473 4.2622 2.9722 -21.4330 -11.7476 -2077.9697 -774.6742 -456.8862 122.5891 37.4860 35.3087 -32.0900 -14.4363 -33.3592 -489.6583 -461.1237 -196.9057 -6.5028 -24.6992 9.9498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.10399999999993 AuxInfo=1/0/N:14,15,12,13,9,10,8,11,6,7,4,5,2,1,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:25OOOOOCCC3CCC3C3C3C3C3HHHHHHHHHH/rB:;s1;;;s1;s2s3s6;s6;s4s6;s5s7;s2s8;s8;s11;s12;s13s14;s9;s9;s10;s10;s12;s13;s14;s4;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.141369 0.000000 1.581551 2.465208 0.000000 3.752352 3.958427 4.239213 0.000000 4.417234 2.774443 3.098420 4.687388 0.000000 1.544600 2.450150 2.190085 2.400151 3.959503 0.000000 2.179220 1.486236 1.491978 3.166178 2.464872 1.561785 0.000000 2.521436 2.362071 3.166240 3.009367 4.705381 1.500633 2.415427 0.000000 2.481359 3.766791 3.286390 1.468132 4.651197 1.522344 2.675495 2.611175 0.000000 3.442744 2.422121 2.523547 3.275261 1.460902 2.737654 1.524343 3.689222 3.217848 0.000000 3.212140 1.418025 3.208099 3.863120 4.143517 2.366945 2.338695 1.414980 3.689223 3.523525 0.000000 3.466201 3.672760 4.434200 3.596247 6.092191 2.651000 3.808476 1.405526 3.300234 5.034312 2.440900 0.000000 4.463882 2.490518 4.472206 4.985181 5.174899 3.712567 3.693694 2.472510 4.962506 4.767992 1.400627 2.874605 0.000000 4.638478 4.199788 5.419156 4.765280 6.845583 3.883274 4.759346 2.426707 4.664539 5.976111 2.788528 1.416428 2.472758 0.000000 5.033964 3.739811 5.426669 5.342010 6.456113 4.283683 4.707050 2.808039 5.335759 5.860905 2.400220 2.459869 1.417420 1.417625 0.000000 2.618560 4.222992 3.192505 2.140698 4.488044 2.156663 2.871863 3.524692 1.108234 3.095522 4.450405 4.338716 5.802007 5.708748 6.311337 0.000000 2.771642 4.554588 3.968226 2.147386 5.716022 2.155090 3.581134 2.888231 1.110847 4.303322 4.197513 3.123020 5.345661 4.526696 5.451321 1.800131 0.000000 3.505168 3.382827 2.679206 3.428387 2.053962 3.069800 2.165054 4.313782 3.179017 1.101320 4.403828 5.604665 5.722699 6.696551 6.739147 2.681514 4.235555 0.000000 4.060401 2.741689 3.441046 2.729506 2.141306 2.971252 2.146693 3.706548 3.173426 1.108789 3.593269 4.922561 4.736493 5.811550 5.729141 3.244577 4.264849 1.803934 0.000000 3.656247 4.542621 4.889714 3.573711 6.741460 2.970496 4.382919 2.181179 3.167744 5.543411 3.440866 1.095447 3.970045 2.186245 3.454011 4.189864 2.636541 5.941338 5.413620 0.000000 5.215660 2.776012 4.937136 5.799687 5.201278 4.541238 4.191170 3.463120 5.839850 5.094805 2.179286 3.967650 1.093100 3.470463 2.199904 6.598073 6.324936 6.119898 5.096171 5.063096 0.000000 5.501009 5.294120 6.417126 5.488831 7.924815 4.809811 5.805476 3.421826 5.416227 7.012600 3.883034 2.179459 3.456857 1.094613 2.177945 6.481723 5.100506 7.693360 6.802687 2.517440 4.367941 0.000000 4.493878 4.946894 5.091036 0.989041 5.502868 3.269150 4.108923 3.864482 2.031212 4.092052 4.806558 4.227101 5.871223 5.390479 6.099081 2.496765 2.372657 4.079692 3.492601 3.990597 6.710479 5.982064 0.000000 6.084505 4.648129 6.429943 6.357543 7.327819 5.377154 5.731478 3.903428 6.417513 6.840790 3.396419 3.447256 2.171965 2.177027 1.095453 7.402827 6.503241 7.760398 6.679969 4.352651 2.526636 2.498791 7.081843 0.000000 4.628029 2.312166 3.339909 4.944914 0.992801 4.081890 2.575626 4.513410 4.985700 2.002812 3.683441 5.866561 4.519308 6.433337 5.866205 5.024226 6.010672 2.873705 2.457078 6.643519 4.396197 7.520617 5.828242 6.654841 0.000000 0.9177407 0.5197693 0.4297045 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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5730 LenP2D= 19786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.02D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -761.873750084657 -761.870935421174 0.002814663483 -762.067323862108 -0.196388440934 -762.094124006736 -0.026800144628 -762.096267604468 -0.002143597732 -762.098889708276 -0.002622103809 -762.099071516342 -0.000181808065 -762.099084282538 -0.000012766196 -762.099088726758 -0.000004444220 -762.099086469960 0.000002256798 -762.099086952261 -0.000000482301 -762.099086887818 0.000000064444 -762.099087029463 -0.000000141646 -762.099087035403 -0.000000005940 -762.099087035787 -0.000000000383 -762.099087035875 -0.000000000088 -762.099087035918 -0.000000000043 -762.099087035900 0.000000000018 -762.099087036 18 7.598172105189e+02 -3.895722299468e+03 1.318555263867e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248080. IVT= 107680 IEndB= 107680 NGot= 2818572288 MDV= 2712824229 LenX= 2712824229 LenY= 2712794888 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09303811e+00 1.41429427e+00 -1.35917081e+00 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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.013233370 0.043474105 0.044258853 0.022063911 -0.014083767 -0.004201971 0.025520295 -0.041224362 0.028548374 -0.009224266 -0.019238203 -0.021272390 0.028949541 -0.016661402 0.008544035 -0.037462308 -0.014458106 -0.036670256 0.003376261 0.014485317 -0.027188069 0.011117086 0.003026924 0.005239107 0.008784440 0.016216229 0.007398077 -0.003158462 -0.004318338 -0.016064240 0.006168166 0.013040059 0.006877250 0.001387396 0.012293183 0.001327258 0.000620513 -0.014998896 -0.002677703 -0.011377212 0.002322751 -0.000490293 -0.011051205 0.004517865 -0.000270405 0.008609678 0.000172968 0.011973085 -0.006731819 0.006341018 0.011079527 0.001781310 0.001527748 0.005990050 -0.009317962 0.011298048 -0.005552984 -0.000646645 0.007258878 0.001283846 0.001807029 -0.006624486 -0.000751695 -0.004803219 0.002704362 0.000226498 0.001911056 0.009414642 -0.013660551 -0.004814401 -0.003084844 -0.000903774 -0.010275813 -0.013401691 -0.003041628 0.044258853 0.015108900 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -762.123455924085 -762.123475255952 -0.000019331867 -762.123472377909 0.000002878043 -762.123476083603 -0.000003705694 -762.123476340148 -0.000000256545 -762.123476350502 -0.000000010353 -762.123476357408 -0.000000006907 -762.123476357549 -0.000000000141 -762.123476357548 0.000000000001 -762.123476357553 -0.000000000005 -762.123476358 10 7.587270735003e+02 -3.858813425302e+03 1.300917573744e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248080. IVT= 107680 IEndB= 107680 NGot= 2818572288 MDV= 2712824229 LenX= 2712824229 LenY= 2712794888 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.828906 -18.826827 -18.817447 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6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13290 0.85866 1.00001 0.95894 1.17107 0.99732 1.05263 0.36498 0.30422 0.31955 1.13240 0.85925 0.94873 0.91892 0.96978 1.14439 1.29811 0.20507 0.34568 0.46329 1.13288 0.85866 1.00091 0.94784 1.19585 0.99184 1.04691 0.37670 0.29960 0.27938 1.13235 0.85950 0.94383 0.91921 1.35195 1.11485 0.96903 0.53050 0.38377 0.25256 1.13236 0.85946 0.94917 0.90893 1.13226 0.94787 1.35394 0.40069 0.21586 0.52159 1.17445 0.81357 0.74461 0.60553 0.90701 0.90466 0.71217 0.04352 0.04589 -0.00482 1.17463 0.81365 0.77046 0.46291 0.86021 0.79722 0.77734 0.04641 0.10389 0.03638 1.17427 0.81394 0.75265 0.37012 0.90576 0.90006 0.82982 -0.13695 -0.15755 0.21413 1.17438 0.81417 0.74268 0.65499 0.96653 0.91916 0.71114 0.23144 0.16420 0.03192 1.17435 0.81420 0.74292 0.62557 0.90095 0.76856 0.94172 0.13514 0.06166 0.17467 1.17445 0.81379 0.77697 0.33055 0.80316 0.91933 0.81456 -0.05932 0.00449 0.17856 1.17439 0.81404 0.75364 0.55282 0.91104 0.94431 0.75542 0.04095 0.19036 0.23142 1.17432 0.81414 0.74904 0.54174 0.89855 0.94608 0.79149 0.02314 0.16176 0.24778 1.17439 0.81418 0.75287 0.52790 0.92885 0.90901 0.77294 0.11491 0.00282 0.24789 1.17444 0.81415 0.75862 0.53125 0.92978 0.91784 0.74482 0.09500 -0.00530 0.23596 0.51157 0.26192 0.51203 0.27472 0.51220 0.26364 0.50845 0.26158 0.51496 0.24893 0.51081 0.23292 0.51497 0.25339 0.48620 0.14910 0.51489 0.25111 0.48115 0.15771 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 O O O O O C C C C C C C C C C H H H H H H H H H H -0.160280 -0.285608 -0.130578 -0.457558 -0.422140 0.053401 0.156900 0.333731 -0.410602 -0.339717 0.243452 -0.368391 -0.348044 -0.245756 -0.196559 0.226505 0.213254 0.224160 0.229974 0.236114 0.256261 0.231641 0.364704 0.233998 0.361137 0.00000 -1.26503676e+00 1.42650679e+00 -1.23879524e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2154 3.6258 -3.1487 5.7792 -86.6706 -70.5331 -94.8302 9.7470 -4.2669 -3.2067 -2.6593 13.4782 -10.8189 9.7470 -4.2669 -3.2067 -79.4463 21.5703 -0.7730 -10.4459 24.2680 -0.0436 0.9416 4.7640 -18.3112 -10.2006 -2097.1236 -804.6812 -463.6612 137.2069 49.1977 46.3459 -43.5991 -0.3670 -29.1423 -511.7749 -477.5668 -210.7394 -9.9764 -12.8855 12.8988 0 -762.1234764 4.915E-9 3.123E-5 -1.9771266,10.0207004,-8.0435738,7.2466384,-3.1723714,-2.3841022 C01 [X(C10H10O5)] -1.2650368 1.4265068 -1.2387952 @ -0.000008094 -0.000011410 -0.000007481 -0.000055785 -0.000115382 -0.000039907 -0.000019018 0.000002519 0.000027222 -0.000003483 -0.000007938 -0.000015694 -0.000033111 0.000036925 -0.000011677 0.000009380 -0.000015576 0.000014808 0.000053890 0.000170170 -0.000016389 0.000001653 -0.000025579 0.000009287 0.000027983 0.000036446 0.000052690 0.000019684 -0.000077926 -0.000026732 0.000015503 0.000006866 0.000006786 -0.000003618 0.000009047 -0.000015310 -0.000007707 0.000007016 0.000005088 0.000010667 0.000002892 0.000020766 0.000007674 -0.000012067 -0.000015891 -0.000013857 -0.000005434 0.000007148 -0.000010028 -0.000007358 -0.000037641 -0.000002633 -0.000003481 0.000001450 -0.000002907 0.000021802 0.000008861 -0.000004002 -0.000005795 0.000005806 0.000004431 0.000002587 0.000000424 0.000000403 -0.000005369 0.000004405 -0.000004289 -0.000006239 0.000026855 0.000004425 0.000002311 -0.000001335 0.000012839 0.000000970 -0.000003539 200.10399999999993 AuxInfo=1/0/N:14,15,12,13,9,10,8,11,6,7,4,5,2,1,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:25OOOOOCCC3CCC3C3C3C3C3HHHHHHHHHH/rB:;s1;;;s1;s2s3s6;s6;s4s6;s5s7;s2s8;s8;s11;s12;s13s14;s9;s9;s10;s10;s12;s13;s14;s4;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000154318 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H10O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.10399999999993 0 1 AuxInfo=1/0/N:14,15,12,13,9,10,8,11,6,7,4,5,2,1,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:25OOOOOCCC3CCC3C3C3C3C3HHHHHHHHHH/rB:;s1;;;s1;s2s3s6;s6;s4s6;s5s7;s2s8;s8;s11;s12;s13s14;s9;s9;s10;s10;s12;s13;s14;s4;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18221.inp" -scrdir="/scratch/" chk=000154318-Freq.chk nprocshared=8 mem=21GB #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 000154318 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000185 0.000048 0.014067 0.004484 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.316170e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1037.0453562301 170 400 170 55 55 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 25 25 25 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 0 200.10399999999993 AuxInfo=1/0/N:14,15,12,13,9,10,8,11,6,7,4,5,2,1,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:25OOOOOCCC3CCC3C3C3C3C3HHHHHHHHHH/rB:;s1;;;s1;s2s3s6;s6;s4s6;s5s7;s2s8;s8;s11;s12;s13s14;s9;s9;s10;s10;s12;s13;s14;s4;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.141369 0.000000 1.581551 2.465207 0.000000 3.752351 3.958427 4.239212 0.000000 4.417234 2.774442 3.098420 4.687388 0.000000 1.544599 2.450150 2.190084 2.400151 3.959503 0.000000 2.179219 1.486236 1.491977 3.166178 2.464872 1.561784 0.000000 2.521436 2.362071 3.166240 3.009367 4.705381 1.500633 2.415426 0.000000 2.481359 3.766792 3.286391 1.468132 4.651198 1.522344 2.675495 2.611175 0.000000 3.442743 2.422120 2.523547 3.275261 1.460902 2.737654 1.524343 3.689221 3.217848 0.000000 3.212139 1.418026 3.208099 3.863120 4.143518 2.366945 2.338695 1.414979 3.689223 3.523525 0.000000 3.466200 3.672760 4.434200 3.596247 6.092191 2.651000 3.808475 1.405526 3.300234 5.034311 2.440899 0.000000 4.463882 2.490519 4.472206 4.985182 5.174899 3.712567 3.693694 2.472510 4.962506 4.767992 1.400627 2.874606 0.000000 4.638477 4.199788 5.419156 4.765279 6.845582 3.883273 4.759345 2.426707 4.664538 5.976110 2.788527 1.416428 2.472758 0.000000 5.033964 3.739811 5.426669 5.342010 6.456113 4.283684 4.707050 2.808039 5.335759 5.860905 2.400220 2.459869 1.417419 1.417626 0.000000 2.618560 4.222991 3.192505 2.140697 4.488044 2.156663 2.871863 3.524691 1.108234 3.095522 4.450404 4.338715 5.802007 5.708747 6.311336 0.000000 2.771642 4.554588 3.968226 2.147385 5.716022 2.155090 3.581133 2.888231 1.110847 4.303322 4.197512 3.123020 5.345661 4.526696 5.451321 1.800131 0.000000 3.505168 3.382827 2.679206 3.428387 2.053963 3.069800 2.165054 4.313782 3.179018 1.101321 4.403828 5.604665 5.722700 6.696551 6.739147 2.681514 4.235555 0.000000 4.060400 2.741689 3.441045 2.729506 2.141306 2.971252 2.146693 3.706549 3.173427 1.108788 3.593270 4.922561 4.736494 5.811550 5.729142 3.244576 4.264849 1.803934 0.000000 3.656247 4.542621 4.889714 3.573711 6.741460 2.970496 4.382918 2.181179 3.167744 5.543411 3.440865 1.095446 3.970045 2.186245 3.454011 4.189863 2.636542 5.941338 5.413621 0.000000 5.215660 2.776012 4.937135 5.799688 5.201278 4.541238 4.191170 3.463121 5.839850 5.094804 2.179286 3.967650 1.093100 3.470463 2.199904 6.598073 6.324936 6.119898 5.096172 5.063096 0.000000 5.501009 5.294120 6.417126 5.488831 7.924816 4.809811 5.805477 3.421826 5.416227 7.012600 3.883034 2.179459 3.456857 1.094613 2.177945 6.481723 5.100506 7.693360 6.802687 2.517440 4.367941 0.000000 4.493878 4.946894 5.091036 0.989041 5.502868 3.269150 4.108923 3.864481 2.031212 4.092053 4.806558 4.227101 5.871223 5.390478 6.099081 2.496765 2.372658 4.079691 3.492601 3.990598 6.710479 5.982064 0.000000 6.084505 4.648129 6.429943 6.357542 7.327819 5.377154 5.731478 3.903428 6.417513 6.840790 3.396419 3.447256 2.171965 2.177027 1.095452 7.402826 6.503241 7.760398 6.679969 4.352651 2.526636 2.498791 7.081843 0.000000 4.628029 2.312166 3.339908 4.944914 0.992800 4.081890 2.575626 4.513410 4.985701 2.002812 3.683442 5.866561 4.519308 6.433337 5.866205 5.024226 6.010672 2.873705 2.457078 6.643519 4.396197 7.520618 5.828242 6.654841 0.000000 C10H10O5 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 0 200.10399999999993 AuxInfo=1/0/N:14,15,12,13,9,10,8,11,6,7,4,5,2,1,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:25OOOOOCCC3CCC3C3C3C3C3HHHHHHHHHH/rB:;s1;;;s1;s2s3s6;s6;s4s6;s5s7;s2s8;s8;s11;s12;s13s14;s9;s9;s10;s10;s12;s13;s14;s4;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9177408 0.5197693 0.4297045 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= 6105 NPrTT= 31720 LenC2= 5730 LenP2D= 19786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.02D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -761.913566461006 -761.590071154211 0.323495306795 -761.899173457510 -0.309102303299 -762.067642362176 -0.168468904665 -762.117532534054 -0.049890171879 -762.121125174456 -0.003592640402 -762.122956173132 -0.001830998676 -762.123279884527 -0.000323711394 -762.123424842008 -0.000144957482 -762.123430803524 -0.000005961515 -762.123432755808 -0.000001952284 -762.123468193592 -0.000035437784 -762.123468591895 -0.000000398304 -762.123468455271 0.000000136624 -762.123468720428 -0.000000265156 -762.123468747140 -0.000000026713 -762.123468748108 -0.000000000968 -762.123468748199 -0.000000000090 -762.123468748190 0.000000000009 -762.123468748195 -0.000000000005 -762.123468748 20 7.587270763069e+02 -3.858813479442e+03 1.300917578156e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248360. IVT= 107960 IEndB= 107960 NGot= 2818572288 MDV= 2712823949 LenX= 2712823949 LenY= 2712794608 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 2818571864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147933. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.11D-15 1.28D-09 XBig12= 2.75D+02 6.77D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.11D-15 1.28D-09 XBig12= 8.94D+01 1.16D+00. 75 vectors produced by pass 2 Test12= 8.11D-15 1.28D-09 XBig12= 3.68D-01 8.81D-02. 75 vectors produced by pass 3 Test12= 8.11D-15 1.28D-09 XBig12= 1.62D-04 1.04D-03. 57 vectors produced by pass 4 Test12= 8.11D-15 1.28D-09 XBig12= 4.58D-08 2.26D-05. 10 vectors produced by pass 5 Test12= 8.11D-15 1.28D-09 XBig12= 6.50D-12 2.06D-07. 3 vectors produced by pass 6 Test12= 8.11D-15 1.28D-09 XBig12= 1.36D-15 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 370 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.597 2.065 125.535 6.891 6.835 79.580 274.595 -11.878 255.291 24.025 27.509 142.197 (Enter /mnt/data/applications/G09/g09/l716.exe) PT971.100S Fri Sep 1 04:56:16 2017 -18.82891 -18.82683 -18.81745 -18.78994 -18.76467 -10.03143 -9.99815 -9.98126 -9.97964 -9.95995 -9.93245 -9.93034 -9.92764 -9.92414 -9.92032 -1.03971 -0.98626 -0.95682 -0.93399 -0.83936 -0.79268 -0.74476 -0.69678 -0.69132 -0.66000 -0.62432 -0.57288 -0.55429 -0.53256 -0.50116 -0.47872 -0.47409 -0.46854 -0.45228 -0.42387 -0.42027 -0.41630 -0.40965 -0.39227 -0.38569 -0.36997 -0.36606 -0.34563 -0.33735 -0.33034 -0.32072 -0.31107 -0.29692 -0.29420 -0.28386 -0.25032 -0.24564 -0.23240 -0.21637 -0.20451 -0.11424 -0.07105 -0.04610 -0.00516 0.02043 0.03440 0.07017 0.07603 0.08323 0.09469 0.09599 0.10812 0.11958 0.12165 0.12819 0.13540 0.14335 0.14812 0.15204 0.17030 0.17669 0.19286 0.20303 0.22143 0.24072 0.25045 0.25576 0.25945 0.26552 0.28966 0.29723 0.30131 0.31140 0.32102 0.33231 0.34228 0.34529 0.35427 0.35693 0.37678 0.37954 0.39073 0.39498 0.40104 0.41373 0.42632 0.43087 0.43395 0.44681 0.48528 0.49399 0.51085 0.54118 0.55998 0.58487 0.59910 0.60358 0.61437 0.62383 0.63166 0.64955 0.68390 0.70056 0.71408 0.74766 0.75958 0.75991 0.78626 0.80945 0.83410 0.85347 0.86625 0.87169 0.90100 0.90588 0.92637 0.93516 0.96210 0.99119 0.99705 1.00831 1.01927 1.05270 1.07136 1.09794 1.10393 1.13601 1.15770 1.16711 1.18437 1.19165 1.23353 1.28246 1.34516 1.44568 1.55264 1.64250 1.69293 1.78898 1.86267 22.26691 22.45751 22.50825 22.53936 22.56517 22.58846 22.61909 22.65476 22.69482 22.76652 41.44106 41.46238 41.49385 41.51935 41.56263 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 O O O O O C C C C C C C C C C H H H H H H H H H H -0.160298 -0.285667 -0.130573 -0.457532 -0.422143 0.053502 0.156901 0.333661 -0.410694 -0.339650 0.243439 -0.368384 -0.347968 -0.245764 -0.196550 0.226495 0.213273 0.224155 0.229956 0.236116 0.256255 0.231648 0.364689 0.233991 0.361142 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O O C C C C C C C C C C -0.160298 -0.285667 -0.130573 -0.092843 -0.061001 0.053502 0.156901 0.333661 0.029075 0.114461 0.243439 -0.132268 -0.091713 -0.014116 0.037441 0.00000 -1.27961829e+00 1.45330549e+00 -1.19156663e+00 1.53597122e+02 2.06517274e+00 1.25534581e+02 6.89121968e+00 6.83547624e+00 7.95800923e+01 -8.9229 -5.4583 -0.0005 0.0004 0.0006 7.9706 45.2856 58.7117 70.8245 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.1576 58.6843 70.7839 94.0599 127.4994 170.7444 194.3429 202.0133 230.8096 286.1705 314.4237 326.3931 365.4014 418.7181 430.9807 447.3574 509.5983 540.5611 545.3186 588.5491 621.6332 666.3675 699.5379 735.0199 758.4221 782.9689 796.8123 818.8628 837.0245 863.3546 911.0646 941.6424 973.1183 977.9424 980.5470 991.8975 1014.0599 1042.8875 1052.6814 1085.7191 1126.3504 1164.4193 1167.8668 1186.8660 1196.6246 1218.0463 1248.2283 1288.6646 1311.2086 1324.3907 1385.9752 1398.1222 1401.2500 1448.6518 1458.3277 1464.7432 1476.6586 1605.3506 1623.1665 2960.1567 2990.2574 3019.8373 3098.9682 3135.2182 3144.8751 3165.6527 3180.0404 3545.6605 3588.3954 6.3299 5.0340 4.4471 4.8086 4.9834 1.2188 4.1350 5.2389 2.7333 3.2758 4.7752 5.0470 6.8726 1.2461 5.2465 3.5140 4.4779 4.4548 5.3967 5.4707 7.2570 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