Gaussian 09 GINC-KIMIK2021 CBGUSER 000219463 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.10459999999995 0 1 AuxInfo=1/0/N:10,11,12,9,8,7,14,13,5,6,2,4,1,3/E:(1,2)/CRV:7.3,8.3,12.1,14.1/rA:30OOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s5;s6;s1s3s6;s2s4s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30678.inp" -scrdir="/scratch/" chk=000219463.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 000219463 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 29 14 30 13 14 6 7 10 11 8 12 13 9 14 15 9 16 17 18 19 20 21 22 23 24 25 26 27 28 1.3806 0.9943 1.3816 0.9935 1.2084 1.2079 1.5789 1.5681 1.535 1.5259 1.5514 1.5309 1.5258 1.5418 1.5047 1.1203 1.5362 1.109 1.103 1.1031 1.1092 1.0969 1.0973 1.0973 1.0991 1.0996 1.0947 1.0973 1.0962 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 13 14 6 6 6 7 7 10 5 5 5 8 8 12 5 5 5 9 9 14 6 6 6 9 9 16 7 7 7 8 8 18 5 5 5 20 20 21 5 5 5 23 23 24 6 6 6 26 26 27 1 1 3 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 29 30 7 10 11 10 11 11 8 12 13 12 13 13 9 14 15 14 15 15 9 16 17 16 17 17 8 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 3 6 6 4 7 7 112.2833 112.6258 101.9017 110.1375 113.5196 110.7078 111.0764 109.331 104.5177 113.7222 111.2115 110.552 109.7842 107.059 106.293 112.7602 108.3921 111.6199 109.7603 107.9573 107.1315 110.6719 111.4562 110.8074 111.5653 105.2702 106.8985 110.8452 110.9556 111.538 110.6969 105.9721 111.8564 112.2544 111.7679 106.942 105.8516 107.8098 110.917 110.7916 113.1051 107.9206 106.4733 107.3795 111.6126 111.2955 111.6107 107.1553 107.0826 107.8469 118.755 111.3507 129.8884 118.9985 109.9348 131.0572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 29 29 30 30 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 6 7 7 7 11 11 11 6 6 6 7 7 7 10 10 10 5 5 5 12 12 12 13 13 13 5 5 5 8 8 8 13 13 13 5 5 8 8 12 12 5 5 5 14 14 14 15 15 15 5 5 9 9 15 15 6 6 6 16 16 16 17 17 17 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 3 6 4 7 8 12 13 8 12 13 8 12 13 9 14 15 9 14 15 9 14 15 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 9 16 17 9 16 17 9 16 17 26 27 28 26 27 28 26 27 28 1 3 1 3 1 3 8 18 19 8 18 19 8 18 19 2 4 2 4 2 4 7 18 19 7 18 19 7 18 19 0.45 -178.7448 0.5462 179.5527 -35.6426 85.0141 -154.0377 81.8856 -157.4577 -36.5095 -155.1502 -34.4935 86.4546 33.4042 156.0134 -84.525 -83.713 38.8962 158.3578 154.6222 -82.7685 36.6931 -175.4982 -55.2744 66.0076 -63.5696 56.6542 177.9362 59.1162 179.3399 -59.3781 -179.898 -60.065 60.5565 65.974 -174.193 -53.5714 -56.4916 63.3414 -176.037 25.2878 -95.6162 147.5921 -97.4573 141.6386 24.8469 144.6504 23.7464 -93.0454 -174.6547 -54.9883 65.557 -57.4496 62.2168 -177.238 62.0994 -178.2342 -57.689 -63.8287 117.0913 -179.0027 1.9173 60.9558 -118.1242 -18.5676 -140.3189 102.2216 -141.8939 96.3547 -21.1048 98.4516 -23.2998 -140.7592 78.2722 -102.8802 -162.1542 16.6934 -41.4408 137.4068 -4.3444 116.9692 -125.2982 116.4738 -122.2126 -4.48 -126.5806 -5.267 112.4656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6472 LenP2D= 22501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.17D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00246 0.00311 0.00367 0.00429 0.00508 0.00774 0.01931 0.01946 0.02209 0.02294 0.03904 0.04098 0.04197 0.04534 0.04694 0.04776 0.04922 0.05083 0.05279 0.05289 0.05426 0.05498 0.05514 0.05576 0.05681 0.05694 0.06220 0.06262 0.06704 0.07278 0.07457 0.08229 0.09949 0.10237 0.13172 0.14359 0.14588 0.15669 0.15968 0.16000 0.16001 0.16004 0.16006 0.16027 0.16032 0.16082 0.16280 0.17126 0.18909 0.23314 0.24652 0.25023 0.25115 0.25728 0.26879 0.27728 0.27956 0.28801 0.29310 0.29775 0.30508 0.30745 0.31698 0.32363 0.32695 0.32959 0.33375 0.33402 0.33761 0.33813 0.33955 0.33989 0.34020 0.34100 0.34178 0.34302 0.35008 0.48636 0.48787 0.49100 0.49556 0.87271 1.00847 RFO step: Lambda=-1.46358006D-07. 1 2 3 0.00186857 0.00000298 0.00000000 0.00000222 0.00000060 0.00000060 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.66121 1.88258 2.65987 1.88335 2.36447 2.36530 3.03280 2.99760 2.93364 2.91785 2.94882 2.93795 2.89086 2.93482 2.86242 2.08833 2.94495 2.08347 2.08667 2.08629 2.08508 2.08685 2.08483 2.08830 2.08703 2.08594 2.08608 2.08864 2.08734 2.08021 1.89270 1.89809 1.74030 1.92488 1.99668 1.93707 1.95235 1.90798 1.80856 1.96607 1.93178 1.92897 1.92679 1.90063 1.84714 1.97715 1.86868 1.96759 1.93677 1.86521 1.86058 1.91807 1.92565 1.93986 1.95695 1.86346 1.85279 1.93052 1.91415 1.95743 1.93979 1.86978 1.92980 1.96713 1.92769 1.87754 1.87202 1.88625 1.92147 1.93070 1.95461 1.89499 1.86991 1.89013 1.91789 1.93028 1.95499 1.87451 1.88338 1.90043 2.10152 1.96093 2.22071 2.11290 1.94723 2.22303 0.00219 3.13612 0.00975 -3.12440 -0.71699 1.36814 -2.78254 1.32129 -2.87676 -0.74425 -2.80273 -0.71759 1.41492 0.67748 2.84188 -1.38961 -1.35160 0.81280 2.86449 2.79546 -1.32333 0.72836 -3.03187 -0.92976 1.18201 -1.12007 0.98204 3.09380 1.04160 -3.13948 -1.02771 -3.13228 -1.03782 1.07248 1.18857 -3.00015 -0.88986 -0.96407 1.13038 -3.04251 0.50686 -1.59710 2.63581 -1.60350 2.57572 0.52545 2.57586 0.47190 -1.57838 -3.07990 -1.01336 1.11007 -1.06607 1.00047 3.12390 1.05331 3.11985 -1.03991 -1.28622 1.84708 3.00484 -0.14505 0.88413 -2.26575 -0.38566 -2.51316 1.71147 -2.55603 1.59966 -0.45890 1.63561 -0.49188 -2.55044 1.50962 -1.62395 -2.67645 0.47316 -0.54409 2.60552 -0.08047 2.02977 -2.16086 2.00945 -2.16350 -0.07094 -2.18950 -0.07927 2.01329 -0.00001 0.00000 -0.00007 -0.00001 0.00006 0.00006 -0.00010 0.00004 0.00007 -0.00002 0.00002 0.00008 -0.00008 -0.00003 -0.00010 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00004 0.00003 0.00000 0.00004 0.00012 0.00012 -0.00054 -0.00015 0.00015 0.00001 0.00016 0.00042 -0.00027 -0.00022 -0.00025 0.00010 0.00005 0.00003 -0.00004 -0.00005 0.00002 -0.00003 -0.00001 -0.00001 -0.00006 -0.00006 -0.00001 -0.00003 -0.00004 -0.00001 -0.00020 -0.00021 0.00017 -0.00022 0.00015 -0.00010 0.00014 -0.00013 0.00042 -0.00004 0.00034 -0.00023 0.00008 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0.00434 0.00415 0.00435 0.00485 0.00466 0.00421 0.00471 0.00452 2.66121 1.88259 2.65973 1.88335 2.36458 2.36542 3.03221 2.99760 2.93396 2.91777 2.94907 2.93846 2.89054 2.93452 2.86202 2.08842 2.94502 2.08350 2.08663 2.08627 2.08510 2.08679 2.08482 2.08830 2.08699 2.08592 2.08609 2.08860 2.08728 2.08018 1.89261 1.89803 1.74045 1.92471 1.99680 1.93713 1.95243 1.90777 1.80898 1.96599 1.93205 1.92856 1.92701 1.90026 1.84679 1.97745 1.86859 1.96770 1.93657 1.86542 1.86079 1.91837 1.92531 1.93989 1.95681 1.86341 1.85269 1.93089 1.91394 1.95761 1.93979 1.86954 1.92994 1.96717 1.92751 1.87765 1.87200 1.88617 1.92154 1.93065 1.95469 1.89503 1.86982 1.89009 1.91782 1.93009 1.95489 1.87461 1.88342 1.90066 2.10133 1.96100 2.22083 2.11279 1.94743 2.22295 0.00213 3.13614 0.00968 -3.12448 -0.71587 1.36900 -2.78202 1.32250 -2.87582 -0.74365 -2.80184 -0.71698 1.41519 0.67871 2.84319 -1.38794 -1.35029 0.81419 2.86624 2.79694 -1.32176 0.73029 -3.03127 -0.92890 1.18266 -1.11935 0.98301 3.09458 1.04233 -3.13850 -1.02694 -3.13145 -1.03693 1.07333 1.18909 -2.99959 -0.88932 -0.96355 1.13096 -3.04196 0.50380 -1.60049 2.63250 -1.60651 2.57239 0.52220 2.57344 0.46915 -1.58104 -3.08037 -1.01385 1.10967 -1.06634 1.00018 3.12370 1.05282 3.11933 -1.04034 -1.28461 1.84876 3.00566 -0.14415 0.88556 -2.26425 -0.38870 -2.51656 1.70826 -2.55927 1.59606 -0.46231 1.63217 -0.49569 -2.55405 1.50961 -1.62397 -2.67661 0.47299 -0.54429 2.60532 -0.07662 2.03411 -2.15670 2.01380 -2.15866 -0.06628 -2.18529 -0.07456 2.01781 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000020 0.009140 0.001869 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.962954e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 29 14 30 13 14 6 7 10 11 8 12 13 9 14 15 9 16 17 18 19 20 21 22 23 24 25 26 27 28 1.4083 0.9962 1.4075 0.9966 1.2512 1.2517 1.6049 1.5863 1.5524 1.5441 1.5604 1.5547 1.5298 1.553 1.5147 1.1051 1.5584 1.1025 1.1042 1.104 1.1034 1.1043 1.1032 1.1051 1.1044 1.1038 1.1039 1.1053 1.1046 1.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 13 14 6 6 6 7 7 10 5 5 5 8 8 12 5 5 5 9 9 14 6 6 6 9 9 16 7 7 7 8 8 18 5 5 5 20 20 21 5 5 5 23 23 24 6 6 6 26 26 27 1 1 3 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 29 30 7 10 11 10 11 11 8 12 13 12 13 13 9 14 15 14 15 15 9 16 17 16 17 17 8 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 3 6 6 4 7 7 108.4439 108.7525 99.7121 110.2874 114.4016 110.9859 111.8615 109.3194 103.623 112.6473 110.6828 110.5217 110.3968 108.8979 105.8331 113.2823 107.0676 112.7348 110.9685 106.8689 106.6036 109.8971 110.3318 111.1459 112.1251 106.7683 106.1572 110.6107 109.6728 112.1526 111.142 107.1302 110.5692 112.7083 110.4486 107.5754 107.2587 108.074 110.0924 110.6211 111.9907 108.575 107.1381 108.2964 109.8867 110.5966 112.0128 107.4014 107.9097 108.8869 120.408 112.3529 127.2374 121.0601 111.5678 127.3705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 29 29 30 30 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 6 7 7 7 11 11 11 6 6 6 7 7 7 10 10 10 5 5 5 12 12 12 13 13 13 5 5 5 8 8 8 13 13 13 5 5 8 8 12 12 5 5 5 14 14 14 15 15 15 5 5 9 9 15 15 6 6 6 16 16 16 17 17 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 13 13 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 9 9 9 9 9 9 9 9 3 6 4 7 8 12 13 8 12 13 8 12 13 9 14 15 9 14 15 9 14 15 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 9 16 17 9 16 17 9 16 17 26 27 28 26 27 28 26 27 28 1 3 1 3 1 3 8 18 19 8 18 19 8 18 19 2 4 2 4 2 4 7 18 19 7 18 19 7 18 0.1253 179.6866 0.5588 -179.0147 -41.0808 78.3889 -159.4275 75.7043 -164.8261 -42.6425 -160.5843 -41.1147 81.0689 38.8169 162.8277 -79.619 -77.441 46.5698 164.1231 160.168 -75.8211 41.7322 -173.7131 -53.2713 67.7241 -64.1754 56.2665 177.2619 59.6794 -179.8787 -58.8833 -179.4661 -59.4625 61.4484 68.1002 -171.8961 -50.9852 -55.2374 64.7663 -174.3229 29.0411 -91.507 151.0209 -91.8739 147.5779 30.1058 147.5858 27.0376 -90.4345 -176.4652 -58.061 63.6025 -61.0814 57.3228 178.9863 60.3501 178.7543 -59.5822 -73.6947 105.83 172.1648 -8.3105 50.6572 -129.8181 -22.0967 -143.9932 98.06 -146.4499 91.6536 -26.2932 93.7136 -28.1829 -146.1296 86.4949 -93.0455 -153.3494 27.1102 -31.1743 149.2853 -4.6104 116.2971 -123.8079 115.1328 -123.9596 -4.0647 -125.4493 -4.5417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:10,11,12,9,8,7,14,13,5,6,2,4,1,3/E:(1,2)/CRV:7.3,8.3,12.1,14.1/rA:30OOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s5;s6;s1s3s6;s2s4s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.958914 0.000000 2.229642 6.544825 0.000000 6.271165 2.232928 6.081898 0.000000 2.984771 3.111765 3.538056 3.456113 0.000000 2.401629 4.534960 2.480532 4.561281 1.578931 0.000000 4.455933 2.364443 4.601968 2.471954 1.568063 2.443984 0.000000 3.749488 4.804951 2.875871 4.192539 2.475485 1.551416 2.472681 0.000000 4.798950 3.708996 4.235434 2.932174 2.488472 2.484156 1.541796 1.536241 0.000000 3.205233 3.507136 3.436297 3.318128 1.535012 2.553057 2.552905 3.154857 3.202370 0.000000 3.134366 3.165704 4.496984 4.353368 1.525870 2.596956 2.551071 3.829658 3.811004 2.497041 0.000000 2.847150 5.165561 3.441320 5.621811 2.604167 1.530929 3.207221 2.533422 3.348888 3.897293 2.924125 0.000000 1.380570 5.663187 1.208398 5.557394 2.562097 1.525788 3.784958 2.517412 3.742626 2.806698 3.352859 2.458100 0.000000 5.514329 1.381630 5.653343 1.207886 2.559006 3.789327 1.504683 3.717355 2.520068 2.852694 3.277063 4.674198 4.929472 0.000000 4.860482 2.476923 5.278166 3.222139 2.195989 2.872872 1.120280 3.054652 2.190908 3.478814 2.613831 3.080535 4.339724 2.135066 0.000000 3.894916 5.383346 2.441332 4.408730 3.031985 2.202605 3.204836 1.108986 2.190951 3.183596 4.481334 3.408247 2.541490 4.186259 3.989994 0.000000 4.273653 5.639530 3.297082 5.083332 3.400815 2.208050 3.277747 1.103029 2.195994 4.228922 4.587145 2.578711 3.062566 4.594826 3.583262 1.758084 0.000000 5.618436 4.142133 5.063668 3.485665 3.369467 3.222116 2.191885 2.195702 1.103096 4.265282 4.498277 3.677719 4.572240 3.087462 2.351202 2.952021 2.348532 0.000000 5.404447 3.914999 4.561066 2.476708 3.107302 3.277518 2.197917 2.189736 1.109236 3.328233 4.516267 4.359738 4.283256 2.557480 3.040722 2.323628 2.896323 1.766526 0.000000 4.112421 2.970497 4.510066 2.930149 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1.4711 -0.0230 -1.4480 0.4332 0.7694 7.6309 -9.0285 -6.6195 -6.6508 -2.4892 53.3165 -10.2518 4.3472 2.5810 2.8033 2.6860 -1800.7369 -746.8582 -558.7817 -12.6000 44.8376 13.1052 11.3516 24.2072 6.6549 -430.1549 -468.7389 -212.4384 87.8320 5.2125 15.4481 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:10,11,12,9,8,7,14,13,5,6,2,4,1,3/E:(1,2)/CRV:7.3,8.3,12.1,14.1/rA:30OOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s5;s6;s1s3s6;s2s4s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.252616 0.000000 2.309213 6.691589 0.000000 6.454339 2.316408 6.079387 0.000000 3.127465 3.267158 3.493788 3.418322 0.000000 2.441721 4.632764 2.494452 4.577859 1.604886 0.000000 4.557643 2.417240 4.591272 2.482455 1.586264 2.439431 0.000000 3.797079 4.894698 2.874267 4.235017 2.488045 1.560449 2.487477 0.000000 4.897550 3.747785 4.243510 2.961113 2.504486 2.500677 1.553041 1.558401 0.000000 3.519366 3.824531 3.349491 3.270973 1.552418 2.591019 2.586522 3.103738 3.158428 0.000000 3.214659 3.279999 4.445592 4.276774 1.544058 2.647126 2.593144 3.887579 3.872479 2.525896 0.000000 2.833734 5.082019 3.580363 5.558680 2.629500 1.554698 3.115572 2.559888 3.316478 3.966017 3.011582 0.000000 1.408252 5.840962 1.251226 5.625739 2.578787 1.529776 3.808473 2.537547 3.787852 2.881600 3.338598 2.509562 0.000000 5.717461 1.407540 5.712043 1.251662 2.590379 3.830747 1.514727 3.780672 2.554331 2.962565 3.260351 4.589525 5.031961 0.000000 4.820050 2.449244 5.204557 3.263644 2.183224 2.788266 1.105097 3.029886 2.204886 3.499518 2.662346 2.871783 4.262910 2.118283 0.000000 3.959147 5.501914 2.413293 4.451767 2.990934 2.195814 3.207719 1.102524 2.209936 3.054494 4.464770 3.449204 2.564718 4.264404 3.956453 0.000000 4.239161 5.688698 3.304235 5.135993 3.423837 2.202653 3.291273 1.104217 2.223541 4.184664 4.673125 2.603738 3.047532 4.644734 3.561257 1.771246 0.000000 5.681170 4.097908 5.085924 3.510641 3.403854 3.239729 2.199527 2.223733 1.104019 4.234216 4.599892 3.633449 4.608862 3.080408 2.390619 2.984298 2.391955 0.000000 5.527114 3.961466 4.556040 2.494592 3.067536 3.283083 2.187035 2.210527 1.103374 3.204772 4.501962 4.330804 4.334992 2.593850 3.050717 2.355227 2.938446 1.775919 0.000000 4.438607 3.337099 4.429818 2.815592 2.198671 3.558563 2.867226 4.006518 3.693540 1.104316 2.771207 4.806302 3.955275 2.662365 3.757783 3.995504 5.099668 4.709676 3.583031 0.000000 4.024904 4.342273 3.159356 3.186232 2.224746 2.809715 2.835383 2.765602 2.854558 1.103246 3.510076 4.325187 3.053458 3.199896 3.880883 2.401037 3.846607 3.953162 2.613076 1.781135 0.000000 2.960915 4.732081 2.990433 4.340172 2.197705 2.895043 3.551371 3.684012 4.086015 1.105078 2.763168 4.216258 2.609866 4.017434 4.346638 3.507263 4.687653 5.159440 4.187647 1.778998 1.787411 0.000000 4.163619 2.737934 5.280338 3.962776 2.185286 3.596301 2.902568 4.649869 4.345391 2.725521 1.104408 4.063477 4.274565 3.022422 3.036193 5.154161 5.522397 5.076968 4.799636 2.508646 3.759144 3.044259 0.000000 2.536564 4.330941 4.165392 5.185597 2.191595 2.899547 3.551636 4.337084 4.648539 2.812115 1.103834 3.245686 3.071404 4.270385 3.676175 4.775970 5.082975 5.439242 5.256745 3.180841 3.826655 2.595366 1.792996 0.000000 3.639795 3.384541 5.041737 4.762492 2.208900 2.936071 2.794739 4.156083 4.080748 3.504894 1.103906 2.721486 3.840293 3.592347 2.405077 4.935974 4.743361 4.575290 4.887259 3.768228 4.389595 3.809162 1.776749 1.789449 0.000000 3.141898 6.106059 3.581295 6.402664 3.583651 2.192650 4.007703 2.808199 3.846763 4.769219 4.078443 1.105259 2.751866 5.517114 3.795514 3.590117 2.441502 4.026351 4.833326 5.702669 4.962448 4.938384 5.146855 4.185284 3.799297 0.000000 3.874161 4.587943 4.505955 5.251794 2.864003 2.201225 2.785503 2.788332 3.055001 4.347867 3.212673 1.104571 3.479009 4.208763 2.217351 3.843904 2.757907 3.093818 4.148735 5.034747 4.689917 4.819908 4.120271 3.744770 2.676356 1.780981 0.000000 2.522595 5.305864 3.968272 6.100471 2.928278 2.216250 3.698473 3.532925 4.225683 4.239642 2.744302 1.100800 2.775925 5.047154 3.365456 4.326841 3.676901 4.605810 5.207072 5.001210 4.817825 4.297710 3.816278 2.724199 2.326511 1.783719 1.794163 0.000000 0.996220 7.127636 2.360555 7.196506 3.983862 3.298942 5.448998 4.497237 5.694794 4.093346 4.082910 3.753718 1.965536 6.552490 5.783888 4.463009 4.903111 6.513477 6.230697 4.999073 4.507487 3.337115 4.946626 3.287235 4.577733 3.894503 4.823335 3.443383 0.000000 7.087925 0.996625 7.448232 2.377209 4.098085 5.524646 3.279244 5.703371 4.477352 4.385628 4.099961 6.061883 6.667928 1.968850 3.413765 6.212266 6.532742 4.816364 4.492762 3.694502 4.842137 5.283657 3.386247 5.090467 4.287709 7.082155 5.577913 6.278613 7.921757 0.000000 1.2192755 0.4770086 0.4484098 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= 169 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6465 LenP2D= 22420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.15D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -690.302460613746 -690.444338770962 -0.141878157217 -690.570313844588 -0.125975073626 -689.541822445275 1.028491399314 -690.594068491341 -1.052246046067 -690.708577372405 -0.114508881064 -690.711968405484 -0.003391033079 -690.712077934092 -0.000109528609 -690.712090787247 -0.000012853154 -690.712383279268 -0.000292492022 -690.712381862594 0.000001416675 -690.712383917876 -0.000002055282 -690.712383930110 -0.000000012234 -690.712383956649 -0.000000026539 -690.712383957480 -0.000000000830 -690.712383957672 -0.000000000192 -690.712383957744 -0.000000000072 -690.712383957731 0.000000000014 -690.712383958 18 6.881580059385e+02 -3.635729210558e+03 1.246746909168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.77094668e-02 7.95711734e-01 -6.95503174e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003033833 0.029044915 -0.010192518 -0.004097921 0.026280712 -0.016657474 0.024955564 -0.050081075 0.039918433 -0.021314977 -0.043668825 0.050068912 -0.000033608 0.005157854 -0.002324092 0.003931623 -0.009917800 0.006278828 0.001366506 -0.008734387 -0.008820941 0.007437769 -0.008270310 0.006420607 -0.007818284 -0.009908259 0.001952033 -0.000850806 -0.001697280 0.008189902 0.001209359 0.011757407 0.000623384 0.002366613 0.007619498 -0.009751291 -0.020536033 0.029300503 -0.028314858 0.013945911 0.028723916 -0.039309087 0.000270028 0.000649356 0.009562949 -0.000309537 0.002853245 -0.002239975 0.001622650 0.001235019 -0.001372335 -0.001106484 0.000179094 -0.000950459 0.000132422 0.003080208 -0.002227285 -0.005162014 0.002476776 -0.000361760 0.000118744 -0.004703013 0.002308821 0.004259427 0.002124219 -0.000417103 -0.003209108 0.000340432 0.001629830 0.002611895 0.001022866 0.001368851 -0.000660327 -0.002155551 -0.006136162 0.003313116 -0.004535179 0.000659861 -0.004983436 -0.001699506 -0.003333831 -0.000039861 0.001744539 -0.000359160 -0.000979160 -0.004479036 0.000915296 0.000526096 -0.003740336 0.002870624 0.050081075 0.013989955 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -690.724389726323 -690.724456799897 -0.000067073574 -690.724456555515 0.000000244383 -690.724750939017 -0.000294383502 -690.724751103760 -0.000000164743 -690.724751302235 -0.000000198475 -690.724751538549 -0.000000236314 -690.724751591267 -0.000000052717 -690.724751591716 -0.000000000449 -690.724751591782 -0.000000000066 -690.724751591809 -0.000000000027 -690.724751591826 -0.000000000017 -690.724751592 12 6.874377732351e+02 -3.610547667024e+03 1.234579263509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814171 -18.813478 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5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13237 0.85934 0.95258 0.89823 1.10685 1.11612 1.21932 0.33738 0.35634 0.45016 1.13239 0.85933 0.95512 0.89449 1.07585 1.14780 1.21528 0.29770 0.38931 0.45096 1.13253 0.85914 0.97579 0.85998 1.16649 1.16920 1.04044 0.37225 0.36964 0.28151 1.13254 0.85914 0.97653 0.85534 1.20004 1.13542 1.03985 0.37850 0.38232 0.27087 1.17449 0.81389 0.72762 0.53373 0.79665 0.86254 0.86672 0.06950 -0.03326 -0.06700 1.17440 0.81385 0.72587 0.54772 0.83832 0.87297 0.85970 -0.01790 -0.01507 -0.08628 1.17431 0.81396 0.72447 0.60435 0.84250 0.87632 0.91600 0.04837 0.03558 0.15911 1.17428 0.81417 0.72013 0.65177 0.85902 0.85787 0.94542 0.10780 0.12044 0.29056 1.17428 0.81422 0.72033 0.63875 0.86591 0.85787 0.93968 0.11181 0.12507 0.24854 1.17422 0.81422 0.72021 0.74182 0.92773 0.93202 0.85810 0.21508 0.25479 0.12874 1.17422 0.81423 0.72182 0.72383 0.93560 0.86664 0.91627 0.22585 0.15330 0.22124 1.17423 0.81425 0.72238 0.73805 0.92318 0.94106 0.84844 0.23526 0.25596 0.13756 1.17471 0.81369 0.80883 0.28080 0.84511 0.76043 0.80416 0.16428 0.10290 0.15341 1.17470 0.81375 0.80903 0.28288 0.87458 0.74734 0.79175 0.15501 0.12421 0.12469 0.51380 0.21787 0.51210 0.21352 0.51553 0.26753 0.51585 0.25992 0.51131 0.22341 0.51154 0.25857 0.51159 0.24012 0.51182 0.26133 0.50981 0.26286 0.50827 0.24824 0.51321 0.26341 0.51055 0.26684 0.51262 0.26102 0.51068 0.22895 0.47263 0.14857 0.47346 0.15073 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.428700 -0.418217 -0.226979 -0.230546 0.255121 0.286415 -0.194967 -0.541450 -0.496453 -0.766932 -0.753008 -0.790373 0.091670 0.102059 0.268329 0.274385 0.216935 0.224231 0.265280 0.229897 0.248293 0.226856 0.227329 0.243489 0.223375 0.222606 0.226362 0.260376 0.378801 0.375816 0.00000 9.02033476e-02 6.97806620e-01 -7.89705695e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2293 1.7736 -2.0072 2.6884 -82.1300 -83.5312 -87.7074 0.3708 0.8987 7.1026 2.3262 0.9250 -3.2512 0.3708 0.8987 7.1026 -8.1779 -11.0028 -2.7514 -3.2282 48.4312 -13.3898 3.1605 -0.8115 4.3898 4.3399 -1809.6905 -740.8779 -584.0413 -11.5834 44.4035 12.6504 17.2929 -4.2397 12.5048 -436.5993 -504.5697 -215.3305 78.9530 -0.1089 17.0521 0 -690.7247516 3.376E-9 5.272E-5 1.7294505,0.6877351,-2.4171856,0.2756741,0.6681604,5.2806015 C01 [X(C10H16O4)] 0.0902033 0.6978066 -0.7897057 @ 0.000009746 -0.000022734 0.000025324 0.000017534 -0.000048046 0.000059158 0.000035123 -0.000022453 0.000050931 -0.000035159 -0.000021429 0.000035956 0.000101556 -0.000060269 -0.000151406 -0.000000585 0.000089777 0.000232644 -0.000150427 -0.000005616 0.000096276 -0.000018612 -0.000008784 -0.000038824 0.000016323 0.000058237 -0.000036407 -0.000025643 0.000019149 0.000061265 -0.000001778 -0.000041129 0.000042190 -0.000001483 -0.000005952 -0.000131636 -0.000105974 0.000019458 -0.000120846 0.000094394 0.000070920 -0.000157393 0.000023669 -0.000013379 -0.000026308 -0.000003395 -0.000026385 0.000004382 -0.000010285 0.000009851 0.000005941 -0.000010860 -0.000014135 0.000013094 -0.000010288 -0.000011034 -0.000003669 0.000018637 0.000000578 -0.000000552 0.000005634 0.000003880 0.000001307 -0.000006989 -0.000005561 0.000005783 0.000017983 0.000005365 -0.000010126 0.000010325 0.000002588 -0.000005348 0.000005197 0.000020077 -0.000001242 0.000001174 0.000010254 0.000012534 0.000007189 -0.000005420 0.000029440 0.000014499 -0.000008004 0.000016445 -0.000003421 -0.000004771 0.000006603 0.000005917 0.000014966 -0.000015512 184.10459999999995 AuxInfo=1/0/N:10,11,12,9,8,7,14,13,5,6,2,4,1,3/E:(1,2)/CRV:7.3,8.3,12.1,14.1/rA:30OOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s5;s6;s1s3s6;s2s4s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000219463 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:10,11,12,9,8,7,14,13,5,6,2,4,1,3/E:(1,2)/CRV:7.3,8.3,12.1,14.1/rA:30OOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s5;s6;s1s3s6;s2s4s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12140.inp" -scrdir="/scratch/" chk=000219463-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 000219463 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000463 0.000130 0.129889 0.031428 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.584005e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 997.8058763695 172 400 172 54 54 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:10,11,12,9,8,7,14,13,5,6,2,4,1,3/E:(1,2)/CRV:7.3,8.3,12.1,14.1/rA:30OOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s5;s6;s1s3s6;s2s4s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.252617 0.000000 2.309212 6.691589 0.000000 6.454339 2.316408 6.079387 0.000000 3.127466 3.267158 3.493788 3.418322 0.000000 2.441721 4.632764 2.494451 4.577860 1.604887 0.000000 4.557643 2.417240 4.591271 2.482456 1.586263 2.439431 0.000000 3.797080 4.894698 2.874267 4.235018 2.488046 1.560449 2.487477 0.000000 4.897550 3.747785 4.243510 2.961113 2.504486 2.500677 1.553041 1.558402 0.000000 3.519366 3.824531 3.349490 3.270974 1.552417 2.591018 2.586521 3.103739 3.158428 0.000000 3.214659 3.279999 4.445591 4.276774 1.544057 2.647126 2.593143 3.887579 3.872478 2.525894 0.000000 2.833734 5.082018 3.580363 5.558680 2.629500 1.554698 3.115572 2.559889 3.316479 3.966017 3.011581 0.000000 1.408252 5.840961 1.251225 5.625738 2.578787 1.529775 3.808472 2.537546 3.787851 2.881599 3.338597 2.509562 0.000000 5.717461 1.407541 5.712043 1.251662 2.590378 3.830746 1.514727 3.780672 2.554330 2.962565 3.260350 4.589524 5.031960 0.000000 4.820051 2.449244 5.204557 3.263645 2.183223 2.788266 1.105097 3.029887 2.204886 3.499518 2.662345 2.871782 4.262909 2.118283 0.000000 3.959147 5.501913 2.413293 4.451767 2.990934 2.195813 3.207719 1.102524 2.209936 3.054493 4.464769 3.449205 2.564717 4.264403 3.956453 0.000000 4.239162 5.688698 3.304235 5.135994 3.423838 2.202653 3.291273 1.104217 2.223541 4.184663 4.673125 2.603739 3.047531 4.644734 3.561257 1.771246 0.000000 5.681171 4.097908 5.085924 3.510642 3.403854 3.239729 2.199527 2.223733 1.104019 4.234216 4.599891 3.633449 4.608862 3.080407 2.390620 2.984298 2.391955 0.000000 5.527114 3.961466 4.556040 2.494592 3.067536 3.283082 2.187035 2.210526 1.103374 3.204772 4.501962 4.330804 4.334991 2.593849 3.050718 2.355226 2.938446 1.775919 0.000000 4.438608 3.337100 4.429818 2.815592 2.198671 3.558564 2.867226 4.006518 3.693540 1.104316 2.771207 4.806303 3.955275 2.662365 3.757783 3.995503 5.099669 4.709676 3.583031 0.000000 4.024904 4.342273 3.159356 3.186232 2.224746 2.809715 2.835383 2.765603 2.854557 1.103247 3.510075 4.325188 3.053458 3.199895 3.880883 2.401037 3.846607 3.953161 2.613075 1.781135 0.000000 2.960915 4.732082 2.990433 4.340172 2.197705 2.895043 3.551371 3.684012 4.086015 1.105078 2.763167 4.216258 2.609866 4.017434 4.346638 3.507263 4.687653 5.159440 4.187646 1.778999 1.787411 0.000000 4.163619 2.737933 5.280338 3.962776 2.185285 3.596301 2.902568 4.649870 4.345391 2.725521 1.104408 4.063477 4.274565 3.022422 3.036192 5.154161 5.522397 5.076968 4.799636 2.508646 3.759145 3.044260 0.000000 2.536564 4.330940 4.165392 5.185596 2.191595 2.899547 3.551635 4.337085 4.648538 2.812114 1.103834 3.245686 3.071405 4.270384 3.676175 4.775970 5.082976 5.439242 5.256744 3.180841 3.826655 2.595365 1.792995 0.000000 3.639796 3.384540 5.041737 4.762492 2.208900 2.936072 2.794739 4.156084 4.080748 3.504894 1.103906 2.721486 3.840293 3.592346 2.405076 4.935974 4.743361 4.575290 4.887259 3.768228 4.389596 3.809162 1.776749 1.789450 0.000000 3.141898 6.106059 3.581295 6.402665 3.583651 2.192650 4.007703 2.808199 3.846763 4.769219 4.078443 1.105260 2.751866 5.517114 3.795514 3.590116 2.441502 4.026351 4.833326 5.702669 4.962448 4.938385 5.146855 4.185285 3.799297 0.000000 3.874161 4.587943 4.505955 5.251794 2.864003 2.201225 2.785503 2.788332 3.055001 4.347867 3.212673 1.104571 3.479009 4.208762 2.217351 3.843905 2.757908 3.093818 4.148735 5.034748 4.689917 4.819908 4.120271 3.744770 2.676356 1.780982 0.000000 2.522596 5.305863 3.968272 6.100471 2.928278 2.216250 3.698472 3.532925 4.225683 4.239642 2.744302 1.100799 2.775925 5.047153 3.365455 4.326841 3.676901 4.605810 5.207071 5.001210 4.817826 4.297711 3.816278 2.724199 2.326511 1.783719 1.794162 0.000000 0.996220 7.127637 2.360554 7.196506 3.983863 3.298942 5.448998 4.497237 5.694794 4.093346 4.082910 3.753718 1.965537 6.552490 5.783888 4.463010 4.903111 6.513477 6.230696 4.999074 4.507488 3.337115 4.946626 3.287236 4.577733 3.894503 4.823336 3.443384 0.000000 7.087926 0.996626 7.448231 2.377209 4.098085 5.524646 3.279245 5.703371 4.477352 4.385628 4.099961 6.061883 6.667928 1.968850 3.413766 6.212265 6.532743 4.816364 4.492762 3.694502 4.842137 5.283657 3.386248 5.090467 4.287709 7.082156 5.577913 6.278613 7.921758 0.000000 C10H16O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:10,11,12,9,8,7,14,13,5,6,2,4,1,3/E:(1,2)/CRV:7.3,8.3,12.1,14.1/rA:30OOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s5;s6;s1s3s6;s2s4s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2192755 0.4770086 0.4484099 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= 6786 NPrTT= 34272 LenC2= 6465 LenP2D= 22420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.15D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -690.316581787749 -690.447700331651 -0.131118543902 -690.513993061730 -0.066292730079 -689.821933868442 0.692059193288 -690.669301375343 -0.847367506901 -690.708182691862 -0.038881316519 -690.724248795860 -0.016066103999 -690.724533086433 -0.000284290573 -690.724541143468 -0.000008057035 -690.724544958635 -0.000003815167 -690.724805909384 -0.000260950749 -690.724806094058 -0.000000184674 -690.724806130022 -0.000000035964 -690.724806290371 -0.000000160349 -690.724806320525 -0.000000030154 -690.724806321180 -0.000000000655 -690.724806321209 -0.000000000029 -690.724806321225 -0.000000000016 -690.724806321226 -0.000000000001 -690.724806321 19 6.874374888100e+02 -3.610547295365e+03 1.234579123864e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282442. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.85D-15 1.08D-09 XBig12= 1.35D+02 4.01D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.85D-15 1.08D-09 XBig12= 7.59D+01 2.05D+00. 90 vectors produced by pass 2 Test12= 6.85D-15 1.08D-09 XBig12= 1.65D-01 3.74D-02. 90 vectors produced by pass 3 Test12= 6.85D-15 1.08D-09 XBig12= 4.55D-05 4.82D-04. 50 vectors produced by pass 4 Test12= 6.85D-15 1.08D-09 XBig12= 5.39D-09 7.20D-06. 4 vectors produced by pass 5 Test12= 6.85D-15 1.08D-09 XBig12= 2.73D-13 4.76D-08. 1 vectors produced by pass 6 Test12= 6.85D-15 1.08D-09 XBig12= 2.37D-16 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 415 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.244 1.104 112.759 0.125 -4.280 102.462 198.153 2.783 207.949 -1.823 -31.676 185.456 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1704.700S 2017-11-28T01:35:25.000+01:00 -18.81418 -18.81348 -18.77038 -18.76954 -10.03846 -10.03802 -9.93678 -9.93666 -9.92369 -9.89847 -9.89518 -9.89485 -9.88583 -9.88183 -1.02008 -1.01849 -0.93834 -0.93772 -0.79306 -0.71160 -0.69428 -0.64646 -0.61966 -0.60245 -0.57595 -0.56465 -0.50200 -0.49479 -0.45854 -0.43123 -0.42835 -0.42226 -0.41906 -0.40590 -0.39353 -0.39194 -0.36515 -0.35895 -0.35738 -0.35161 -0.34852 -0.34246 -0.32996 -0.32513 -0.31308 -0.30937 -0.29322 -0.28587 -0.28210 -0.27943 -0.27855 -0.27418 -0.23729 -0.23128 -0.06491 -0.05003 0.02817 0.03702 0.07451 0.08360 0.09218 0.09950 0.10621 0.10894 0.11784 0.12329 0.12892 0.13620 0.14263 0.14696 0.15821 0.16663 0.17311 0.18052 0.18294 0.18873 0.20150 0.21693 0.21998 0.22617 0.23647 0.24395 0.24660 0.25719 0.26119 0.27510 0.28474 0.29455 0.30476 0.31065 0.32560 0.34304 0.35537 0.35848 0.37082 0.37657 0.39616 0.39920 0.40679 0.41975 0.43485 0.43713 0.44578 0.47057 0.47491 0.48204 0.49557 0.50888 0.52873 0.53863 0.56037 0.58077 0.59015 0.60763 0.61245 0.63590 0.65260 0.67973 0.70796 0.71141 0.74467 0.76258 0.79008 0.81308 0.82289 0.83239 0.83796 0.85111 0.86195 0.91390 0.93266 0.96011 0.98380 0.98637 0.99792 1.02376 1.05115 1.06309 1.08517 1.10892 1.13436 1.14909 1.15326 1.17234 1.19082 1.20588 1.22666 1.23610 1.26497 1.30564 1.32652 1.37202 1.40147 1.52281 1.62541 1.67346 1.74812 1.76719 22.36298 22.47932 22.53975 22.60237 22.61858 22.66160 22.67154 22.68165 22.69494 22.70844 41.46060 41.47264 41.54949 41.56094 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.428665 -0.418233 -0.226952 -0.230594 0.255070 0.286043 -0.195170 -0.541330 -0.496326 -0.766766 -0.752791 -0.790235 0.091588 0.102083 0.268475 0.274400 0.216964 0.224214 0.265263 0.229849 0.248281 0.226821 0.227255 0.243451 0.223310 0.222613 0.226418 0.260339 0.378816 0.375809 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 O O O O C C C C C C C C C C -0.049849 -0.042424 -0.226952 -0.230594 0.255070 0.286043 0.073305 -0.049966 -0.006849 -0.061815 -0.058775 -0.080865 0.091588 0.102083 0.00000 7.15988369e-02 -7.96069605e-01 6.92538103e-01 1.31244451e+02 1.10446147e+00 1.12758792e+02 1.24558983e-01 -4.27987434e+00 1.02461706e+02 -9.1345 -0.0004 0.0003 0.0005 4.5702 14.1331 28.4724 56.6910 67.1314 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.0109 56.6531 67.0943 84.5356 130.4255 190.4707 200.8765 233.0920 240.8925 251.7533 267.4932 275.9582 302.4516 325.6905 345.2898 384.3589 400.2782 407.7820 436.6762 522.1082 562.0869 578.0304 601.6287 619.6419 626.0856 654.0617 722.1124 733.9848 751.9996 825.5346 855.7346 886.1631 942.2408 945.7772 954.6047 985.0661 999.3688 1006.5926 1021.7117 1050.4664 1070.4316 1089.0555 1132.5519 1137.6830 1177.8769 1187.9897 1217.6833 1228.3852 1244.7532 1249.1163 1278.3445 1288.1638 1296.5147 1325.3971 1362.7331 1388.6168 1396.9489 1413.0737 1460.3502 1466.2075 1477.7551 1479.8415 1481.2196 1488.2645 1494.3807 1501.2865 1644.3036 1655.7473 2988.3101 2990.8163 2992.3995 3013.3313 3024.9414 3028.3522 3067.4214 3075.6686 3076.8271 3082.8003 3089.2220 3093.7549 3095.9396 3113.5280 3500.4355 3504.3938 4.1451 7.2664 5.5228 3.2232 5.6865 3.8815 1.3876 1.4211 1.7869 3.0084 1.2453 2.6665 2.0258 3.1888 2.1683 2.7725 4.3297 3.8236 2.9735 3.5263 3.1349 2.3888 2.1820 1.5021 3.4695 1.9063 3.5700 4.6774 2.4022 1.6232 2.4844 2.5199 3.5484 1.4603 1.9888 1.7473 2.8017 1.3622 2.5388 2.7264 1.7773 2.0997 2.9174 1.8828 2.1652 2.3334 2.0575 1.9675 1.2792 1.5889 1.7147 1.4822 1.6218 1.6035 1.7290 1.2130 1.1876 1.1948 1.0527 1.0522 1.0546 1.0635 1.0575 1.0592 1.0606 1.0715 8.7635 8.0506 1.0361 1.0362 1.0368 1.0604 1.0715 1.0751 1.1026 1.0993 1.0989 1.0990 1.1021 1.0997 1.0996 1.0989 1.0638 1.0639 0.0014 0.0137 0.0146 0.0136 0.0570 0.0830 0.0330 0.0455 0.0611 0.1123 0.0525 0.1196 0.1092 0.1993 0.1523 0.2413 0.4087 0.3746 0.3341 0.5664 0.5836 0.4703 0.4653 0.3398 0.8013 0.4805 1.0968 1.4847 0.8004 0.6518 1.0719 1.1659 1.8561 0.7696 1.0678 0.9990 1.6486 0.8132 1.5614 1.7726 1.1998 1.4673 2.2048 1.4358 1.7699 1.9403 1.7975 1.7492 1.1678 1.4607 1.6510 1.4491 1.6062 1.6596 1.8917 1.3780 1.3655 1.4056 1.3227 1.3328 1.3569 1.3722 1.3670 1.3823 1.3955 1.4229 13.9602 13.0037 5.4514 5.4613 5.4699 5.6733 5.7766 5.8092 6.1123 6.1269 6.1292 6.1540 6.1968 6.2018 6.2099 6.2763 7.6796 7.6977 0.2098 0.7900 0.7308 0.1454 0.2906 0.0570 0.6174 0.1174 0.5828 0.6921 0.5346 2.3458 1.2834 4.9323 0.9377 1.2696 9.8849 5.0603 14.5572 9.1033 4.1668 57.9961 97.7891 57.7054 10.9506 73.7126 18.0982 23.1203 13.2006 4.4128 3.6354 1.9166 37.1989 0.5808 3.6594 17.6821 40.1577 1.5278 206.1291 178.2938 57.5101 4.9876 25.6091 20.6318 14.7995 10.9953 15.1795 9.4125 4.0207 1.4158 33.2628 10.7701 17.7732 1.7248 49.4256 4.8851 34.0006 16.2119 0.1440 7.5951 7.7863 19.8400 8.6105 6.0530 12.8901 8.4615 168.6093 246.0297 16.0973 25.2210 14.0113 14.4832 27.9526 19.4600 1.5351 2.4897 51.0593 12.9508 40.0447 27.2526 17.1074 14.4065 21.3327 22.8502 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 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