Gaussian 09 GINC-KIMIK2067 CBGUSER 000277106 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 204.13729999999993 0 1 AuxInfo=1/0/N:16,13,15,8,9,6,10,12,5,7,14,11,4,3,2,1/CRV:8.3,10.3,11.3,12.3,14.1,15.1/rA:34OO1O1CCCC3CCCC3C3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s7s8;s5;s1s2s4;s7;s5;s3s10s12;s1;s15;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4662.inp" -scrdir="/scratch/" chk=000277106.chk nprocshared=4 mem=3GB #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 000277106 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 16 16 16 12 12 12 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 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R31 R32 R33 R34 R35 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 12 12 13 13 13 15 15 15 16 16 16 11 15 11 14 5 6 7 11 10 13 17 8 18 19 9 12 9 20 21 22 23 14 24 25 14 26 27 28 29 16 30 31 32 33 34 1.377 1.4642 1.2061 1.2126 1.5546 1.5476 1.5271 1.5339 1.5394 1.529 1.1214 1.5418 1.1074 1.1032 1.4983 1.3367 1.5431 1.1024 1.1049 1.106 1.1098 1.5205 1.1107 1.1099 1.4808 1.0899 1.0975 1.0965 1.0977 1.514 1.1052 1.1046 1.0968 1.101 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 11 5 5 5 6 6 7 4 4 4 10 10 13 4 4 4 8 8 18 4 4 9 6 6 6 9 9 20 7 7 7 8 8 22 5 5 5 14 14 24 1 1 2 7 7 14 5 5 5 27 27 28 3 3 10 1 1 1 16 16 30 15 15 15 32 32 33 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 6 7 11 7 11 11 10 13 17 13 17 17 8 18 19 18 19 19 9 12 12 9 20 21 20 21 21 8 22 23 22 23 23 14 24 25 24 25 25 2 4 4 14 26 26 27 28 29 28 29 29 10 12 12 16 30 31 30 31 31 32 33 34 33 34 34 117.9994 115.8227 110.4537 109.5439 104.2572 107.7108 108.756 108.5555 112.3593 107.922 110.7146 108.6224 108.5644 106.0658 110.2066 111.963 110.6877 112.1527 105.8384 109.9063 122.5165 127.5198 107.1087 111.1006 110.6291 111.3013 110.3832 106.3656 106.465 111.3762 110.3144 111.6253 111.2202 105.9151 114.2017 110.459 110.22 108.1544 108.8473 104.4836 121.8071 109.0609 129.1121 121.8944 123.0927 115.0101 111.6776 111.1194 111.9662 107.3758 107.3385 107.107 120.5756 122.1319 117.2925 109.7902 100.7517 108.5392 113.3602 112.6531 111.0066 111.4361 111.2079 111.7501 107.222 107.67 107.3243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 15 15 11 11 11 6 6 6 7 7 7 11 11 11 5 5 5 7 7 7 11 11 11 5 5 6 6 11 11 5 5 6 6 7 7 4 4 4 13 13 13 17 17 17 4 4 4 10 10 10 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 12 12 12 4 4 9 9 6 6 6 20 20 20 21 21 21 5 5 24 24 25 25 7 7 26 26 1 1 1 30 30 30 31 31 31 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 15 11 11 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 2 4 16 30 31 10 13 17 10 13 17 10 13 17 8 18 19 8 18 19 8 18 19 9 12 9 12 9 12 1 2 1 2 1 2 14 24 25 14 24 25 14 24 25 27 28 29 27 28 29 27 28 29 9 20 21 9 20 21 9 20 21 8 22 23 8 22 23 14 26 14 26 7 22 23 7 22 23 7 22 23 3 12 3 12 3 12 3 10 3 10 32 33 34 32 33 34 32 33 34 2.5231 -178.9616 77.5761 -162.6054 -45.9558 -172.2041 -49.4172 70.2422 -54.0085 68.7785 -171.5622 65.7635 -171.4496 -51.7902 146.6185 26.7679 -90.7491 25.0503 -94.8003 147.6827 -90.3798 149.7697 32.2527 -146.823 30.6116 -21.7624 155.6721 92.9313 -89.6341 49.7597 -131.8664 -77.0084 101.3654 170.5669 -11.0592 52.0784 -70.0812 174.9653 -71.6974 166.143 51.1894 169.1846 47.025 -67.9285 57.8273 177.6977 -62.5789 179.3897 -60.7399 58.9835 -61.4574 58.413 178.1364 -19.7876 -141.5357 100.5614 99.7484 -21.9997 -139.9026 -142.2998 95.9522 -21.9507 9.7017 131.5967 -111.0871 -167.5707 -45.6757 71.6405 -0.9841 179.6581 175.9742 -3.3836 6.4631 -115.2738 126.6686 128.085 6.3481 -111.7094 -114.0426 124.2205 6.163 155.8695 -24.188 -80.7173 99.2252 32.2401 -147.8174 177.0635 -2.878 -3.5302 176.5283 172.0353 -68.3915 51.5228 60.2346 179.8078 -60.2779 -66.878 52.6951 172.6094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8303 LenP2D= 27941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.97D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00295 0.00330 0.00464 0.00554 0.00580 0.00837 0.00943 0.01166 0.01982 0.02002 0.02332 0.02773 0.03025 0.03646 0.04170 0.04220 0.04487 0.04584 0.04854 0.05040 0.05121 0.05275 0.05415 0.05479 0.05633 0.05651 0.05671 0.05695 0.05855 0.05910 0.06010 0.06738 0.06935 0.06961 0.08505 0.08812 0.09469 0.09528 0.09755 0.11054 0.11705 0.12341 0.13781 0.15033 0.15454 0.15893 0.15975 0.16003 0.16007 0.16032 0.16044 0.17913 0.19411 0.21058 0.22004 0.22451 0.24402 0.24686 0.25144 0.26186 0.26394 0.26784 0.27101 0.27809 0.28381 0.28814 0.29532 0.29961 0.30196 0.30943 0.31506 0.31992 0.32273 0.32553 0.32639 0.32742 0.32985 0.33124 0.33183 0.33210 0.33315 0.33380 0.33542 0.33771 0.33961 0.34026 0.34052 0.34102 0.34576 0.34863 0.38363 0.51533 0.55447 0.80983 1.00149 RFO step: Lambda=-1.78367496D-07. 1 2 0.00086383 0.00000072 0.00000175 0.00000164 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 R31 R32 R33 R34 R35 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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.63964 2.83264 2.36794 2.39843 2.95934 2.96679 2.90106 2.92739 2.93850 2.92105 2.08830 2.93424 2.08812 2.08495 2.87547 2.57774 2.94614 2.08540 2.08685 2.09345 2.08792 2.90236 2.09906 2.08695 2.79451 2.07297 2.08696 2.08890 2.08880 2.89275 2.08194 2.08636 2.08976 2.08420 2.08581 2.03364 2.05039 1.94915 1.92682 1.77735 1.85970 1.88932 1.88166 1.98532 1.88074 1.93687 1.88799 1.88835 1.81165 1.89715 1.96552 1.91547 1.98611 1.88586 1.92043 2.13835 2.22249 1.81988 1.95993 1.92664 1.96105 1.91695 1.87958 1.83617 1.91714 1.94196 1.94176 1.96197 1.86588 1.98509 1.91454 1.94287 1.87195 1.88369 1.86023 2.14355 1.93804 2.20011 2.12498 2.12698 2.03092 1.95393 1.91028 1.95759 1.87159 1.89086 1.87601 2.11680 2.12202 2.04435 1.93250 1.80500 1.89203 1.95883 1.94307 1.92680 1.91293 1.93483 1.93758 1.88584 1.88711 1.90419 0.02496 3.11126 1.49240 -2.68925 -0.64381 -2.95259 -0.79687 1.29652 -0.90886 1.24686 -2.94293 1.19407 -2.93340 -0.84001 2.77741 0.73934 -1.34974 0.64283 -1.39524 2.79886 -1.33522 2.90990 0.82082 -2.61416 0.46550 -0.41154 2.66812 1.54431 -1.65922 0.84361 -2.35546 -1.40117 1.68294 2.98201 -0.21707 0.95365 -1.14257 3.08607 -1.23124 2.95573 0.90118 2.98299 0.88678 -1.16777 1.16097 -3.04950 -0.96896 -2.99684 -0.92412 1.15642 -0.92811 1.14461 -3.05804 -0.64627 -2.77397 1.41158 1.37893 -0.74877 -2.84641 -2.78879 1.36670 -0.73094 0.02010 2.11157 -2.10900 -3.05580 -0.96434 1.09828 0.00836 -3.10571 3.07675 -0.03732 0.38832 -1.68674 2.50440 2.51528 0.44022 -1.65183 -1.67618 2.53195 0.43990 2.62506 -0.52183 -1.53803 1.59827 0.46026 -2.68662 -3.13261 0.01428 -0.01711 3.12979 3.06118 -1.14177 0.97767 1.05395 3.13419 -1.02956 -1.11586 0.96438 3.08381 -0.00002 0.00004 -0.00017 0.00009 0.00000 -0.00007 0.00003 0.00003 -0.00005 0.00000 -0.00002 0.00001 0.00004 -0.00002 -0.00006 0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00002 -0.00007 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00007 0.00003 0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 0.00002 0.00000 0.00017 0.00006 -0.00006 -0.00001 0.00002 -0.00008 0.00005 0.00003 0.00011 -0.00010 0.00000 -0.00003 0.00003 -0.00001 0.00001 -0.00007 -0.00003 0.00003 -0.00004 0.00000 -0.00002 -0.00023 -0.00007 -0.00006 -0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00004 -0.00005 0.00009 0.00012 0.00011 -0.00012 0.00000 -0.00010 -0.00002 -0.00002 0.00016 0.00001 -0.00023 0.00010 -0.00001 0.00000 0.00009 0.00014 -0.00027 0.00003 0.00000 -0.00012 0.00003 0.00011 -0.00012 -0.00003 0.00002 0.00002 0.00008 0.00003 0.00012 0.00039 -0.00040 0.00005 -0.00009 -0.00006 0.00009 0.00014 -0.00001 0.00001 -0.00014 -0.00009 -0.00004 -0.00001 0.00007 -0.00012 0.00000 0.00013 0.00011 -0.00001 0.00000 -0.00013 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0.00002 0.00011 0.00023 0.00036 0.00045 0.00032 0.00045 0.00054 -0.00002 0.00030 -0.00035 -0.00003 -0.00037 -0.00005 0.00096 0.00095 0.00083 0.00082 0.00104 0.00102 -0.00082 -0.00107 -0.00086 -0.00080 -0.00105 -0.00084 -0.00071 -0.00096 -0.00075 -0.00095 -0.00082 -0.00082 -0.00087 -0.00073 -0.00073 -0.00084 -0.00071 -0.00071 -0.00013 -0.00015 -0.00016 -0.00038 -0.00040 -0.00041 -0.00029 -0.00030 -0.00032 0.00030 0.00050 0.00045 -0.00004 0.00015 0.00010 0.00059 -0.00013 0.00098 0.00026 -0.00015 -0.00019 -0.00026 -0.00026 -0.00030 -0.00037 -0.00021 -0.00025 -0.00032 0.00154 0.00172 0.00191 0.00208 0.00148 0.00166 -0.00146 -0.00164 -0.00078 -0.00096 -0.00005 -0.00005 -0.00015 -0.00007 -0.00008 -0.00018 0.00012 0.00011 0.00001 0.00001 0.00014 -0.00017 0.00022 0.00004 -0.00033 0.00007 0.00015 -0.00021 0.00001 -0.00005 0.00013 0.00009 -0.00005 -0.00020 0.00002 -0.00008 -0.00007 0.00002 -0.00008 0.00016 -0.00003 0.00001 0.00005 -0.00036 -0.00006 -0.00001 -0.00002 -0.00002 -0.00008 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 0.00035 0.00000 0.00001 0.00023 -0.00019 -0.00003 -0.00005 0.00013 0.00011 -0.00001 -0.00032 0.00020 -0.00009 0.00005 -0.00012 0.00018 -0.00032 0.00017 0.00003 0.00000 0.00000 0.00003 -0.00012 -0.00014 0.00009 0.00009 0.00002 0.00006 0.00003 0.00037 -0.00041 0.00027 -0.00016 -0.00009 0.00028 0.00035 0.00002 -0.00002 -0.00030 -0.00038 -0.00005 0.00010 -0.00001 -0.00019 -0.00003 0.00024 0.00015 -0.00001 -0.00003 -0.00004 -0.00011 0.00004 -0.00052 0.00009 0.00043 0.00011 -0.00008 0.00008 -0.00013 -0.00006 0.00008 0.00013 -0.00007 -0.00001 -0.00002 -0.00004 0.00001 -0.00034 0.00021 -0.00033 -0.00047 -0.00038 0.00030 0.00006 0.00001 0.00005 -0.00018 -0.00024 0.00015 -0.00009 -0.00015 0.00029 0.00069 0.00063 0.00042 0.00082 0.00076 0.00057 0.00097 0.00091 -0.00050 0.00007 -0.00062 -0.00005 -0.00075 -0.00018 0.00040 0.00097 0.00027 0.00084 0.00052 0.00110 -0.00120 -0.00162 -0.00137 -0.00122 -0.00163 -0.00139 -0.00104 -0.00146 -0.00121 -0.00163 -0.00159 -0.00157 -0.00162 -0.00158 -0.00156 -0.00162 -0.00158 -0.00156 -0.00012 -0.00007 -0.00012 -0.00038 -0.00033 -0.00038 -0.00047 -0.00042 -0.00047 0.00055 0.00109 0.00095 -0.00005 0.00048 0.00035 0.00095 -0.00014 0.00163 0.00053 -0.00032 -0.00092 -0.00088 -0.00052 -0.00113 -0.00109 -0.00036 -0.00097 -0.00093 0.00279 0.00212 0.00340 0.00272 0.00280 0.00212 -0.00277 -0.00209 -0.00174 -0.00106 -0.00015 -0.00014 -0.00018 -0.00005 -0.00004 -0.00007 -0.00002 -0.00001 -0.00004 2.63964 2.83278 2.36777 2.39865 2.95938 2.96646 2.90113 2.92755 2.93830 2.92106 2.08824 2.93437 2.08822 2.08490 2.87528 2.57776 2.94606 2.08534 2.08688 2.09336 2.08808 2.90233 2.09907 2.08700 2.79415 2.07291 2.08695 2.08888 2.08877 2.89267 2.08193 2.08635 2.08975 2.08416 2.08579 2.03399 2.05039 1.94917 1.92705 1.77716 1.85968 1.88927 1.88179 1.98543 1.88073 1.93655 1.88818 1.88826 1.81170 1.89703 1.96569 1.91515 1.98627 1.88589 1.92044 2.13835 2.22253 1.81975 1.95979 1.92673 1.96114 1.91697 1.87964 1.83621 1.91751 1.94155 1.94203 1.96181 1.86579 1.98537 1.91488 1.94289 1.87193 1.88339 1.85985 2.14349 1.93814 2.20010 2.12479 2.12695 2.03116 1.95409 1.91027 1.95756 1.87154 1.89074 1.87605 2.11627 2.12211 2.04478 1.93261 1.80493 1.89211 1.95870 1.94301 1.92689 1.91306 1.93476 1.93757 1.88582 1.88707 1.90421 0.02462 3.11148 1.49207 -2.68972 -0.64419 -2.95229 -0.79681 1.29653 -0.90880 1.24667 -2.94317 1.19422 -2.93349 -0.84015 2.77770 0.74003 -1.34911 0.64325 -1.39442 2.79962 -1.33465 2.91087 0.82173 -2.61466 0.46558 -0.41216 2.66807 1.54355 -1.65940 0.84401 -2.35449 -1.40090 1.68379 2.98253 -0.21597 0.95245 -1.14419 3.08470 -1.23246 2.95409 0.89980 2.98195 0.88532 -1.16898 1.15935 -3.05109 -0.97052 -2.99846 -0.92571 1.15486 -0.92973 1.14302 -3.05960 -0.64639 -2.77404 1.41146 1.37855 -0.74910 -2.84678 -2.78926 1.36628 -0.73141 0.02066 2.11265 -2.10805 -3.05586 -0.96386 1.09863 0.00931 -3.10585 3.07838 -0.03678 0.38800 -1.68767 2.50351 2.51476 0.43909 -1.65292 -1.67654 2.53098 0.43897 2.62784 -0.51971 -1.53464 1.60099 0.46306 -2.68449 -3.13539 0.01219 -0.01884 3.12873 3.06103 -1.14191 0.97749 1.05391 3.13415 -1.02964 -1.11587 0.96437 3.08377 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000021 0.004960 0.000864 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.362271e-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 R31 R32 R33 R34 R35 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 12 12 13 13 13 15 15 15 16 16 16 11 15 11 14 5 6 7 11 10 13 17 8 18 19 9 12 9 20 21 22 23 14 24 25 14 26 27 28 29 16 30 31 32 33 34 1.3968 1.499 1.2531 1.2692 1.566 1.57 1.5352 1.5491 1.555 1.5458 1.1051 1.5527 1.105 1.1033 1.5216 1.3641 1.559 1.1035 1.1043 1.1078 1.1049 1.5359 1.1108 1.1044 1.4788 1.097 1.1044 1.1054 1.1053 1.5308 1.1017 1.1041 1.1059 1.1029 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 11 5 5 5 6 6 7 4 4 4 10 10 13 4 4 4 8 8 18 4 4 9 6 6 6 9 9 20 7 7 7 8 8 22 5 5 5 14 14 24 1 1 2 7 7 14 5 5 5 27 27 28 3 3 10 1 1 1 16 16 30 15 15 15 32 32 33 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 6 7 11 7 11 11 10 13 17 13 17 17 8 18 19 18 19 19 9 12 12 9 20 21 20 21 21 8 22 23 22 23 23 14 24 25 24 25 25 2 4 4 14 26 26 27 28 29 28 29 29 10 12 12 16 30 31 30 31 31 32 33 34 33 34 34 116.5188 117.4786 111.6782 110.3988 101.8346 106.5532 108.2501 107.8112 113.7507 107.7585 110.9745 108.1736 108.1947 103.8002 108.6986 112.6159 109.7482 113.7955 108.0518 110.0327 122.5183 127.3394 104.2713 112.2959 110.3886 112.36 109.833 107.6919 105.2051 109.8439 111.2659 111.2544 112.4125 106.9072 113.7373 109.6948 111.3181 107.2549 107.9274 106.5834 122.8162 111.0417 126.0572 121.7522 121.8671 116.3631 111.9522 109.4508 112.1619 107.234 108.3381 107.4875 121.2836 121.5829 117.1328 110.7241 103.4191 108.4053 112.2327 111.3299 110.3976 109.6031 110.8574 111.015 108.0507 108.1233 109.1023 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 15 15 11 11 11 6 6 6 7 7 7 11 11 11 5 5 5 7 7 7 11 11 11 5 5 6 6 11 11 5 5 6 6 7 7 4 4 4 13 13 13 17 17 17 4 4 4 10 10 10 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 12 12 12 4 4 9 9 6 6 6 20 20 20 21 21 21 5 5 24 24 25 25 7 7 26 26 1 1 1 30 30 30 31 31 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 11 11 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 2 4 16 30 31 10 13 17 10 13 17 10 13 17 8 18 19 8 18 19 8 18 19 9 12 9 12 9 12 1 2 1 2 1 2 14 24 25 14 24 25 14 24 25 27 28 29 27 28 29 27 28 29 9 20 21 9 20 21 9 20 21 8 22 23 8 22 23 14 26 14 26 7 22 23 7 22 23 7 22 23 3 12 3 12 3 12 3 10 3 10 32 33 34 32 33 34 32 33 1.4302 178.2623 85.5082 -154.0829 -36.8876 -169.1709 -45.6575 74.285 -52.0737 71.4397 -168.6177 68.4153 -168.0713 -48.1288 159.1338 42.3611 -77.3344 36.8312 -79.9415 160.3629 -76.5023 166.725 47.0295 -149.7803 26.6714 -23.5797 152.872 88.4822 -95.0661 48.3355 -134.958 -80.281 96.4255 170.8565 -12.4369 54.6399 -65.4644 176.8189 -70.545 169.3507 51.6341 170.9129 50.8085 -66.9081 66.5188 -174.7232 -55.5171 -171.7063 -52.9484 66.2578 -53.1768 65.5811 -175.2127 -37.0285 -158.9367 80.8774 79.007 -42.9011 -163.0871 -159.7858 78.306 -41.8799 1.1519 120.984 -120.8368 -175.0846 -55.2525 62.9267 0.4789 -177.9442 176.2849 -2.1382 22.2491 -96.6432 143.4913 144.1148 25.2226 -94.6429 -96.0379 145.0699 25.2044 150.4046 -29.8984 -88.1228 91.5742 26.3712 -153.9318 -179.4856 0.8184 -0.9802 179.3237 175.3928 -65.4187 56.0162 60.3871 179.5756 -58.9895 -63.9338 55.2547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 204.13729999999993 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13232 0.85932 0.94416 0.89294 1.00976 1.22904 1.20811 0.16760 0.43973 0.38381 1.13243 0.85920 0.97276 0.83225 1.28525 1.04597 1.08587 0.41231 0.36463 0.18975 1.13244 0.85922 0.97355 0.83874 1.10775 1.18684 1.11080 0.31789 0.29985 0.36577 1.17430 0.81369 0.71804 0.65560 0.85061 0.88995 0.87349 -0.03511 -0.02588 -0.02080 1.17432 0.81408 0.71895 0.61198 0.91593 0.84087 0.86134 0.12711 0.03305 0.04968 1.17427 0.81408 0.71991 0.67580 0.93347 0.83129 0.90479 0.25075 0.08697 0.16725 1.17449 0.81373 0.76370 0.37084 0.85051 0.92674 0.77406 -0.11401 -0.09624 0.04468 1.17428 0.81424 0.72323 0.62021 0.88957 0.89813 0.87889 0.16325 0.15270 0.13700 1.17423 0.81418 0.72346 0.65722 0.91293 0.86248 0.91949 0.19763 0.11772 0.21130 1.17424 0.81406 0.72303 0.67535 0.90083 0.89566 0.89552 0.16165 0.15068 0.16783 1.17456 0.81371 0.80125 0.25001 0.85928 0.74068 0.87132 0.05499 0.17052 0.08353 1.17432 0.81391 0.74395 0.60395 0.90328 0.90611 0.84182 0.21620 0.14742 0.21674 1.17419 0.81425 0.72247 0.70979 0.90310 0.92334 0.90310 0.18437 0.22284 0.19936 1.17456 0.81386 0.79505 0.32117 0.81585 0.89624 0.78558 0.07830 0.05656 0.09991 1.17442 0.81419 0.75246 0.59222 0.73464 0.91786 0.93613 0.08827 0.09069 0.16101 1.17419 0.81438 0.72768 0.67217 0.93558 0.86834 0.93259 0.23143 0.11410 0.21438 0.50775 0.24108 0.51495 0.25377 0.51439 0.24020 0.51613 0.25719 0.51563 0.25135 0.51030 0.25234 0.50637 0.23493 0.50846 0.24152 0.50715 0.24913 0.51357 0.21968 0.51684 0.26916 0.51354 0.25897 0.51345 0.25277 0.51523 0.26510 0.51149 0.26158 0.51025 0.26414 0.50853 0.23193 0.51088 0.26275 -3.1660 3.0567 2.4042 5.0146 -92.3789 -97.5042 -98.0823 13.3610 1.4767 -2.7388 3.6096 -1.5158 -2.0938 13.3610 1.4767 -2.7388 -14.6975 35.0280 -25.8137 -13.5883 19.1899 -14.0633 23.7969 0.2512 -3.9034 -12.0681 -1952.6749 -1592.1718 -808.0702 42.7182 -66.2142 18.9433 -45.5064 -100.6265 -26.0358 -654.9449 -487.8599 -376.7004 -21.0574 -0.6474 -18.2195 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 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:16,13,15,8,9,6,10,12,5,7,14,11,4,3,2,1/CRV:8.3,10.3,11.3,12.3,14.1,15.1/rA:34OO1O1CCCC3CCCC3C3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s7s8;s5;s1s2s4;s7;s5;s3s10s12;s1;s15;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327760 0.000000 5.654913 5.125320 0.000000 2.429967 2.500992 4.236904 0.000000 2.837538 3.647591 3.720893 1.566016 0.000000 3.088940 3.332645 5.622909 1.569955 2.680676 0.000000 3.739839 2.815293 3.634543 1.535174 2.566182 2.410415 0.000000 3.966418 3.281979 6.071398 2.457378 3.900057 1.552732 2.447513 0.000000 4.507897 3.285926 4.984767 2.504504 3.833989 2.456634 1.521636 1.559029 0.000000 3.482155 3.817409 2.448302 2.521928 1.554990 3.979132 2.904509 4.896503 4.410777 0.000000 1.396837 1.253060 4.849172 1.549109 2.557983 2.500059 2.499202 3.017605 3.249018 3.063181 0.000000 4.546662 3.565732 2.400758 2.543410 2.924778 3.679733 1.364083 3.781107 2.587275 2.572411 3.371724 0.000000 4.225801 5.013400 4.106520 2.606078 1.545753 3.110065 3.216473 4.360643 4.263042 2.555017 3.946477 3.448477 0.000000 4.516417 4.056034 1.269196 2.967805 2.588361 4.373131 2.484075 4.881938 3.934016 1.535862 3.660592 1.478791 3.184676 0.000000 1.498968 2.760446 6.671227 3.826556 4.269339 4.406833 4.958803 5.025435 5.603965 4.643222 2.463290 5.699538 5.697308 5.636522 0.000000 2.492820 3.335267 6.393996 4.564362 4.702784 5.510124 5.520641 6.138455 6.409803 4.585763 3.229619 5.932709 6.205976 5.575227 1.530780 0.000000 2.368877 3.877411 4.571548 2.174689 1.105079 3.026081 3.491151 4.405795 4.643572 2.170509 2.672877 3.958656 2.162705 3.512006 3.727021 4.192081 0.000000 3.956539 4.343060 5.705430 2.190447 2.807536 1.104986 2.795912 2.188934 2.846613 4.194280 3.452771 3.885512 2.638816 4.527633 5.354987 6.399093 3.247672 0.000000 2.770629 3.578124 6.434202 2.239252 3.119001 1.103310 3.392542 2.238456 3.440876 4.507829 2.666950 4.642265 3.643406 5.171757 3.956330 5.234796 3.067738 1.787136 0.000000 4.917396 4.347865 6.938054 3.431574 4.746723 2.220130 3.358649 1.103548 2.226523 5.843553 4.084517 4.624408 4.937350 5.783781 5.952341 7.151766 5.233375 2.462994 2.735616 0.000000 3.725585 2.798971 6.552983 2.870659 4.404315 2.196643 2.999671 1.104315 2.195069 5.294840 2.830316 4.307316 5.141018 5.360197 4.498884 5.670325 4.756074 3.090780 2.492268 1.782703 0.000000 5.460772 4.376592 5.200675 3.253783 4.343258 3.030076 2.164956 2.215847 1.107804 4.929707 4.254299 2.898223 4.398651 4.279851 6.640820 7.439895 5.243607 3.028737 4.071141 2.422300 3.058968 0.000000 4.938821 3.226732 5.298953 3.264473 4.647955 3.370854 2.180752 2.228191 1.104878 4.991208 3.597085 2.963266 5.247732 4.361670 5.813996 6.532351 5.429425 3.906612 4.234877 2.830924 2.397535 1.777614 0.000000 3.018957 3.312678 2.932404 2.796747 2.194540 4.324180 3.292710 5.145116 4.741447 1.110774 2.725860 3.063381 3.508167 2.145872 3.908580 3.613180 2.445291 4.779414 4.705822 6.180893 5.315645 5.445266 5.146924 0.000000 4.256235 4.868854 2.581448 3.503723 2.210484 4.847738 3.918265 5.887368 5.417065 1.104367 4.070533 3.438598 2.756328 2.150045 5.353752 5.137842 2.570759 4.907800 5.307830 6.781593 6.338937 5.830641 6.040322 1.775859 0.000000 5.569214 4.304369 2.632522 3.552264 3.995043 4.507334 2.155009 4.319796 2.879893 3.553930 4.321660 1.096968 4.334020 2.197919 6.651980 6.843123 5.046542 4.644341 5.530001 5.036344 4.852867 2.923839 3.007409 4.017950 4.306309 0.000000 4.385437 5.396747 5.190302 2.939114 2.210277 2.879488 3.742456 4.243781 4.488686 3.525203 4.263140 4.266068 1.104374 4.214807 5.858566 6.583294 2.483783 2.183475 3.217504 4.637349 5.057713 4.577546 5.548083 4.360608 3.756006 5.131533 0.000000 4.836656 5.811544 4.158006 3.548414 2.179270 4.172784 4.147923 5.457630 5.303613 2.733864 4.731530 4.123060 1.105397 3.492702 6.234100 6.555701 2.527144 3.702744 4.598570 6.039453 6.205314 5.412085 6.250650 3.709423 2.471859 4.964603 1.779020 0.000000 4.910874 5.232939 3.761405 2.857790 2.213635 3.317540 2.910133 4.254499 3.849189 2.882056 4.337341 2.953471 1.105343 2.939692 6.385799 6.883268 3.101250 2.730671 4.101518 4.750627 5.155476 3.753983 4.826666 3.921063 3.164235 3.642752 1.791523 1.782697 0.000000 2.056013 3.748986 7.516708 4.451274 4.758676 4.780365 5.741578 5.538991 6.326767 5.325141 3.282745 6.560390 6.054302 6.460528 1.101718 2.198476 4.019618 5.651279 4.102763 6.355156 5.033248 7.321020 6.631526 4.680623 5.926283 7.554502 6.052097 6.537005 6.855326 0.000000 2.123887 2.437226 7.055725 4.063702 4.849525 4.487112 4.986945 4.764738 5.376401 5.235601 2.583049 5.821063 6.267970 6.000186 1.104055 2.188996 4.486397 5.536226 4.079095 5.656528 4.034624 6.458969 5.414242 4.514196 6.073945 6.672937 6.407143 6.931878 6.829087 1.811243 0.000000 3.446470 4.141225 7.391215 5.608715 5.800954 6.460386 6.535720 7.000867 7.332410 5.671202 4.205017 6.959224 7.295712 6.624349 2.168429 1.105853 5.249540 7.387500 6.102002 7.983351 6.417901 8.391676 7.367639 4.669865 6.185357 7.827965 7.634766 7.631603 7.984668 2.539976 2.550873 0.000000 2.801293 2.872215 5.708452 4.384208 4.618098 5.515177 5.062938 5.973290 5.992572 4.232962 3.049499 5.312291 6.158733 4.977138 2.182183 1.102910 4.354155 6.416162 5.450972 7.039929 5.520938 7.019754 5.994304 3.182703 4.865670 6.128911 6.679150 6.540021 6.689207 3.111489 2.513475 1.787502 0.000000 2.729350 4.020016 6.207321 4.709280 4.476050 5.733466 5.767109 6.587660 6.827322 4.282986 3.631145 6.063559 5.897272 5.464763 2.184817 1.103766 3.829783 6.489776 5.455545 7.596329 6.274970 7.787393 7.084116 3.349467 4.617530 7.029051 6.304077 6.072597 6.670129 2.551616 3.107331 1.789016 1.797632 0.000000 0.6504983 0.4655017 0.3708075 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8271 LenP2D= 27733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.12D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 193 193 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -730.511054395681 -730.639053481964 -0.127999086283 -730.737113024165 -0.098059542200 -730.096536064607 0.640576959558 -730.834759767541 -0.738223702934 -730.882474743789 -0.047714976248 -730.892650299534 -0.010175555745 -730.893047345358 -0.000397045824 -730.893078719652 -0.000031374294 -730.893088736247 -0.000010016595 -730.893204685940 -0.000115949693 -730.893205307929 -0.000000621989 -730.893205113172 0.000000194756 -730.893205401459 -0.000000288287 -730.893205414637 -0.000000013178 -730.893205416175 -0.000000001538 -730.893205416315 -0.000000000140 -730.893205416306 0.000000000009 -730.893205416329 -0.000000000023 -730.893205416 19 7.281390029527e+02 -4.092317303186e+03 1.439709103436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.24558526e+00 1.20259131e+00 9.45872359e-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 31 32 33 34 8 8 8 6 6 6 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 1 1 0.001040267 0.000985023 0.020032646 0.000702804 0.006999934 -0.071287550 0.050196447 -0.061255503 -0.024494007 0.003860013 -0.003083829 -0.001563069 -0.012008036 -0.003441846 0.008053430 -0.004033730 0.005173637 0.010064835 -0.013911186 0.014933574 0.007921982 -0.005032332 0.012023311 -0.002092603 0.006208285 0.007594467 -0.010079075 -0.009578069 -0.007143819 0.008455236 0.005893078 -0.002839372 0.054233218 0.012984750 -0.019782617 -0.005188068 0.003824556 0.001706366 0.003769918 -0.040107777 0.052379204 0.017936747 -0.008279199 0.004225046 0.005164513 0.001107570 -0.007756223 -0.007869081 0.008395680 0.002277104 -0.004499682 0.000051988 -0.000129468 -0.004263817 -0.000388031 -0.000496980 0.000246531 0.000033322 0.001176808 0.000514473 -0.000014896 -0.000639340 -0.000335145 0.000769106 -0.001391734 -0.000258972 0.000401275 -0.000632520 0.001442234 0.000206992 0.001756645 -0.001829263 0.001931156 0.001802827 -0.002705743 0.003971355 0.002294688 -0.002405547 -0.000312318 0.001357703 0.004346767 -0.000688221 -0.004832058 0.003066183 0.004577411 0.000798005 -0.002375471 -0.004356206 -0.001836121 -0.005782056 -0.002475679 -0.001547706 -0.000977069 -0.005697600 -0.000692707 -0.001151756 0.000571945 0.001602024 -0.001564706 0.000155280 -0.001584522 0.005473965 0.071287550 0.014939609 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -730.909524231066 -730.909573375876 -0.000049144811 -730.909568529220 0.000004846656 -730.909574197472 -0.000005668252 -730.909574294448 -0.000000096976 -730.909574333770 -0.000000039322 -730.909574338614 -0.000000004844 -730.909574338660 -0.000000000046 -730.909574338709 -0.000000000049 -730.909574338698 0.000000000011 -730.909574339 10 7.272941233975e+02 -4.059204102090e+03 1.423692905297e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 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= 19306 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 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 V V V V V V V V V V V V V V V V V V -18.813192 -18.768357 -18.739557 -10.035450 -9.976565 -9.964629 -9.941427 -9.933762 -9.918782 -9.911279 -9.908525 -9.904628 -9.903094 -9.901076 -9.901027 -9.889479 -1.014711 -0.937269 -0.931717 -0.802276 -0.734866 -0.714903 -0.699838 -0.661370 -0.639553 -0.620501 -0.595844 -0.547482 -0.536222 -0.517814 -0.499893 -0.476902 -0.448212 -0.433298 -0.425800 -0.418887 -0.411183 -0.399095 -0.397410 -0.394454 -0.373651 -0.371271 -0.356290 -0.353622 -0.346603 -0.345030 -0.336580 -0.333505 -0.327293 -0.316646 -0.311837 -0.305975 -0.300104 -0.296079 -0.285726 -0.284038 -0.263935 -0.233037 -0.229146 -0.186719 -0.087221 -0.057076 0.010044 0.046379 0.071502 0.076498 0.088435 0.092213 0.098912 0.108839 0.115657 0.118976 0.122994 0.127894 0.137350 0.138845 0.140705 0.149706 0.152199 0.154901 0.162585 0.163144 0.171085 0.181555 0.188324 0.192827 0.195318 0.196695 0.202811 0.211112 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15.955688 15.956846 15.959607 15.956137 15.954592 15.958660 15.956664 15.956701 15.957912 15.952636 15.955213 15.956800 15.956383 2.479263 2.810504 2.621232 1.393091 1.369033 1.552107 1.548053 1.514930 1.483765 1.494081 1.589540 1.384646 1.448982 1.488732 1.632340 1.309585 1.103713 1.291705 1.145864 1.611879 1.281985 1.566622 1.303357 1.373905 1.218768 1.277539 1.478284 1.467464 1.429192 1.305573 1.358573 1.431534 1.344345 1.399794 1.346993 1.402947 1.588056 1.479796 1.516665 1.510970 2.311043 2.220105 1.649129 2.328455 1.804016 2.296590 1.730302 2.070145 1.259611 1.071892 1.184763 1.144864 1.130997 1.197029 1.144955 1.119528 1.170526 1.222244 1.299297 1.333472 1.617306 1.160056 1.422361 1.225753 1.166936 1.231183 1.235311 1.371643 1.359755 1.370137 1.411431 1.450950 1.383078 1.379252 1.469705 1.594325 1.408042 1.577435 1.390621 1.325198 1.646190 1.760335 1.722557 1.254026 1.600346 1.453819 1.565881 1.840032 1.702281 1.584474 1.480251 1.497219 1.897601 2.417239 1.967204 2.041156 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H H H H H H H H -0.266803 -0.180435 -0.192835 0.106107 -0.147312 -0.558571 0.491494 -0.451495 -0.590627 -0.558845 0.180150 -0.567699 -0.756818 0.162921 -0.261895 -0.684846 0.251171 0.231281 0.245410 0.226681 0.233021 0.237360 0.258697 0.250017 0.243725 0.266750 0.214008 0.227481 0.233780 0.219672 0.226925 0.225618 0.259535 0.226377 0.00000 -9.96463 -9.94143 -9.93376 -9.91878 -9.91128 -9.90852 -9.90463 -9.90309 -9.90108 -9.90103 -9.88948 -1.01471 -0.93727 -0.93172 -0.80228 -0.73487 -0.71490 -0.69984 -0.66137 -0.63955 -0.62050 -0.59584 -0.54748 -0.53622 -0.51781 -0.49989 -0.47690 -0.44821 -0.43330 -0.42580 -0.41889 -0.41118 -0.39910 -0.39741 -0.39445 -0.37365 -0.37127 -0.35629 -0.35362 -0.34660 -0.34503 -0.33658 -0.33351 -0.32729 -0.31665 -0.31184 -0.30597 -0.30010 -0.29608 -0.28573 -0.28404 -0.26393 -0.23304 -0.22915 -0.18672 -0.08722 -0.05708 0.01004 0.04638 0.07150 0.07650 0.08844 0.09221 0.09891 0.10884 0.11566 0.11898 0.12299 0.12789 0.13735 0.13885 0.14070 0.14971 0.15220 0.15490 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81319 -18.76836 -18.73956 -10.03545 -9.97656 -9.96463 -9.94143 -9.93376 -9.91878 -9.91128 -9.90852 -9.90463 -9.90309 -9.90108 -9.90103 -9.88948 -1.01471 -0.93727 -0.93172 -0.80228 -0.73487 -0.71490 -0.69984 -0.66137 -0.63955 -0.62050 -0.59584 -0.54748 -0.53622 -0.51781 -0.49989 -0.47690 -0.44821 -0.43330 -0.42580 -0.41889 -0.41118 -0.39910 -0.39741 -0.39445 -0.37365 -0.37127 -0.35629 -0.35362 -0.34660 -0.34503 -0.33658 -0.33351 -0.32729 -0.31665 -0.31184 -0.30597 -0.30010 -0.29608 -0.28573 -0.28404 -0.26393 -0.23304 -0.22915 -0.18672 -0.08722 -0.05708 0.01004 0.04638 0.07150 0.07650 0.08844 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0.48347 0.00853 0.17728 -0.12829 0.13122 -0.15986 0.22772 0.06560 -0.04310 -0.01301 -0.00750 0.02930 0.16838 -0.00935 -0.02275 -0.11639 0.00543 0.01403 0.00966 -0.13001 0.00560 0.00776 0.00560 0.00197 0.01508 -0.00856 0.00035 0.00200 -0.00737 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13240 0.85926 0.94884 0.90828 0.99443 1.22806 1.19134 0.17829 0.44600 0.38754 1.13253 0.85913 0.97505 0.86002 1.28684 1.03997 1.05135 0.43000 0.37733 0.21076 1.13255 0.85913 0.97707 0.86603 1.09395 1.17203 1.09417 0.32427 0.33202 0.38300 1.17434 0.81371 0.71646 0.67283 0.84126 0.88169 0.86845 -0.03102 -0.02001 -0.00077 1.17433 0.81408 0.71796 0.63166 0.91737 0.83524 0.85744 0.12334 0.03963 0.04128 1.17431 0.81409 0.72122 0.67910 0.93752 0.82180 0.89357 0.28401 0.08710 0.13025 1.17454 0.81378 0.76331 0.39609 0.84320 0.91246 0.76724 -0.11319 -0.09550 0.04637 1.17430 0.81424 0.72247 0.63835 0.88651 0.90084 0.86886 0.14945 0.18582 0.12139 1.17426 0.81420 0.72341 0.66174 0.89889 0.85447 0.92627 0.17137 0.11611 0.22078 1.17426 0.81408 0.72304 0.67952 0.89208 0.89531 0.89253 0.15275 0.15326 0.17337 1.17467 0.81372 0.80216 0.28398 0.84434 0.72178 0.85540 0.05423 0.17978 0.06518 1.17435 0.81396 0.74347 0.62144 0.89978 0.89669 0.83640 0.20960 0.14113 0.21559 1.17423 0.81429 0.72132 0.72079 0.89833 0.92108 0.89307 0.18842 0.23130 0.19296 1.17465 0.81390 0.79383 0.34839 0.81455 0.87855 0.76232 0.06200 0.05198 0.11068 1.17445 0.81419 0.75111 0.60784 0.72576 0.92492 0.92105 0.09116 0.09573 0.15703 1.17423 0.81440 0.72779 0.67606 0.93134 0.86063 0.92730 0.22481 0.11374 0.21281 0.51419 0.23499 0.51443 0.24707 0.51328 0.24038 0.51461 0.26115 0.51438 0.24615 0.50878 0.25866 0.50820 0.23794 0.50785 0.24892 0.50896 0.24622 0.51020 0.22823 0.51279 0.26822 0.50995 0.26554 0.50995 0.26048 0.51586 0.26025 0.51034 0.25475 0.50665 0.27253 0.50810 0.23983 0.50847 0.26494 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 31 32 33 34 O O O C C C 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 H H -0.274448 -0.222970 -0.234216 0.083061 -0.152330 -0.542962 0.491699 -0.462231 -0.561495 -0.550229 0.204754 -0.552412 -0.755791 0.189153 -0.263242 -0.663106 0.250816 0.238504 0.246338 0.224246 0.239469 0.232566 0.253857 0.243226 0.244821 0.261572 0.218989 0.224513 0.229567 0.223885 0.234917 0.220814 0.252072 0.226593 0.00000 -1.49335876e+00 1.25121177e+00 9.18801177e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7957 3.1803 2.3354 5.4750 -93.5387 -97.8342 -97.7882 14.7524 1.7227 -2.0459 2.8483 -1.4472 -1.4012 14.7524 1.7227 -2.0459 -40.6816 34.4399 -30.0068 -17.3063 25.4826 -16.8042 21.5013 -1.0128 -5.6934 -12.6513 -2098.7141 -1562.1177 -831.7085 106.5471 -72.4474 58.0594 -17.7413 -116.9244 -0.2233 -696.6222 -512.9934 -377.5312 -11.4345 -11.2218 -7.9364 0 -730.9095743 4.615E-9 4.234E-5 2.1176656,-1.0759269,-1.0417387,10.968014,1.2807879,-1.5210953 C01 [X(C13H18O3)] -1.4933588 1.2512118 0.9188012 @ 0.000039829 0.000018922 -0.000042245 0.000019889 -0.000029526 0.000165144 0.000014746 -0.000104602 -0.000030459 -0.000029342 0.000002319 0.000068262 -0.000005571 -0.000025126 -0.000028483 -0.000061414 -0.000063520 -0.000059253 -0.000006027 0.000065433 -0.000031518 0.000042162 0.000025925 -0.000010913 0.000029239 -0.000035893 0.000099477 0.000009906 0.000077885 0.000023518 -0.000042904 0.000054834 -0.000141312 0.000056332 -0.000073527 0.000021215 -0.000007854 -0.000035694 0.000003811 -0.000070333 0.000191605 0.000004068 -0.000027581 -0.000019872 0.000000026 -0.000031610 0.000043576 0.000016501 0.000017797 0.000011847 -0.000000139 0.000053235 0.000002544 0.000013065 0.000026022 -0.000000965 0.000008617 -0.000010256 -0.000024325 0.000001892 -0.000009166 -0.000005051 -0.000020370 -0.000008685 -0.000012976 -0.000030463 -0.000010040 -0.000003888 -0.000045845 0.000002442 -0.000045642 0.000008754 0.000003870 -0.000022892 -0.000002869 -0.000003329 0.000009604 0.000012354 0.000012651 0.000007897 -0.000002459 -0.000001192 0.000002817 0.000000372 -0.000000137 -0.000000289 0.000001096 0.000005029 -0.000007261 0.000000824 -0.000003413 -0.000003226 -0.000003750 0.000004208 -0.000008640 -0.000002068 -0.000005830 0.000005114 0.000002656 -0.000002674 0.000002590 0.000000494 204.13729999999993 AuxInfo=1/0/N:16,13,15,8,9,6,10,12,5,7,14,11,4,3,2,1/CRV:8.3,10.3,11.3,12.3,14.1,15.1/rA:34OO1O1CCCC3CCCC3C3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s7s8;s5;s1s2s4;s7;s5;s3s10s12;s1;s15;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000277106 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:16,13,15,8,9,6,10,12,5,7,14,11,4,3,2,1/CRV:8.3,10.3,11.3,12.3,14.1,15.1/rA:34OO1O1CCCC3CCCC3C3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s7s8;s5;s1s2s4;s7;s5;s3s10s12;s1;s15;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5390.inp" -scrdir="/scratch/" chk=000277106-Freq.chk nprocshared=4 mem=3GB #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 000277106 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 16 16 16 12 12 12 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 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000340 0.000090 0.104765 0.029575 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.449605e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1177.3074703913 196 456 196 60 60 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 34 34 34 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 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:16,13,15,8,9,6,10,12,5,7,14,11,4,3,2,1/CRV:8.3,10.3,11.3,12.3,14.1,15.1/rA:34OO1O1CCCC3CCCC3C3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s7s8;s5;s1s2s4;s7;s5;s3s10s12;s1;s15;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327760 0.000000 5.654913 5.125320 0.000000 2.429968 2.500993 4.236904 0.000000 2.837537 3.647591 3.720893 1.566015 0.000000 3.088940 3.332645 5.622908 1.569955 2.680676 0.000000 3.739839 2.815293 3.634543 1.535173 2.566181 2.410415 0.000000 3.966418 3.281979 6.071398 2.457378 3.900057 1.552732 2.447513 0.000000 4.507897 3.285926 4.984767 2.504504 3.833989 2.456634 1.521636 1.559029 0.000000 3.482155 3.817409 2.448302 2.521928 1.554990 3.979132 2.904509 4.896503 4.410777 0.000000 1.396837 1.253060 4.849172 1.549109 2.557982 2.500059 2.499202 3.017604 3.249018 3.063181 0.000000 4.546663 3.565733 2.400757 2.543410 2.924778 3.679734 1.364083 3.781107 2.587275 2.572411 3.371725 0.000000 4.225802 5.013400 4.106520 2.606078 1.545753 3.110064 3.216472 4.360643 4.263042 2.555017 3.946477 3.448477 0.000000 4.516417 4.056034 1.269196 2.967805 2.588362 4.373131 2.484074 4.881938 3.934016 1.535863 3.660592 1.478790 3.184676 0.000000 1.498968 2.760446 6.671227 3.826556 4.269339 4.406833 4.958803 5.025435 5.603965 4.643223 2.463290 5.699539 5.697309 5.636523 0.000000 2.492820 3.335267 6.393996 4.564362 4.702783 5.510124 5.520641 6.138455 6.409803 4.585763 3.229619 5.932709 6.205977 5.575227 1.530780 0.000000 2.368876 3.877411 4.571548 2.174689 1.105079 3.026080 3.491151 4.405795 4.643572 2.170510 2.672876 3.958657 2.162706 3.512006 3.727021 4.192081 0.000000 3.956539 4.343059 5.705430 2.190447 2.807536 1.104985 2.795912 2.188933 2.846613 4.194280 3.452770 3.885513 2.638816 4.527633 5.354987 6.399093 3.247672 0.000000 2.770630 3.578124 6.434202 2.239253 3.119001 1.103310 3.392542 2.238456 3.440877 4.507830 2.666950 4.642266 3.643406 5.171758 3.956330 5.234796 3.067738 1.787136 0.000000 4.917396 4.347865 6.938054 3.431574 4.746722 2.220130 3.358649 1.103549 2.226524 5.843554 4.084517 4.624409 4.937350 5.783781 5.952340 7.151765 5.233374 2.462994 2.735616 0.000000 3.725585 2.798970 6.552984 2.870660 4.404315 2.196644 2.999671 1.104315 2.195070 5.294841 2.830316 4.307317 5.141018 5.360197 4.498884 5.670325 4.756074 3.090780 2.492268 1.782703 0.000000 5.460772 4.376592 5.200676 3.253783 4.343258 3.030076 2.164957 2.215847 1.107804 4.929708 4.254299 2.898224 4.398651 4.279851 6.640821 7.439895 5.243607 3.028737 4.071141 2.422299 3.058968 0.000000 4.938822 3.226732 5.298954 3.264473 4.647955 3.370855 2.180753 2.228192 1.104878 4.991209 3.597085 2.963266 5.247733 4.361671 5.813997 6.532351 5.429425 3.906613 4.234878 2.830925 2.397535 1.777615 0.000000 3.018956 3.312678 2.932404 2.796746 2.194539 4.324179 3.292710 5.145115 4.741447 1.110774 2.725859 3.063381 3.508167 2.145873 3.908580 3.613179 2.445290 4.779414 4.705822 6.180893 5.315644 5.445266 5.146924 0.000000 4.256235 4.868854 2.581448 3.503723 2.210483 4.847737 3.918264 5.887368 5.417065 1.104367 4.070533 3.438598 2.756327 2.150046 5.353753 5.137842 2.570758 4.907800 5.307830 6.781592 6.338937 5.830641 6.040322 1.775859 0.000000 5.569214 4.304370 2.632523 3.552264 3.995043 4.507334 2.155009 4.319796 2.879893 3.553930 4.321660 1.096967 4.334020 2.197919 6.651980 6.843123 5.046542 4.644341 5.530002 5.036344 4.852867 2.923840 3.007410 4.017950 4.306309 0.000000 4.385437 5.396747 5.190302 2.939114 2.210277 2.879487 3.742455 4.243781 4.488686 3.525203 4.263140 4.266068 1.104374 4.214807 5.858567 6.583294 2.483783 2.183475 3.217505 4.637349 5.057713 4.577546 5.548084 4.360608 3.756005 5.131533 0.000000 4.836656 5.811544 4.158006 3.548414 2.179271 4.172783 4.147923 5.457630 5.303614 2.733864 4.731530 4.123061 1.105397 3.492703 6.234101 6.555701 2.527144 3.702745 4.598571 6.039453 6.205315 5.412086 6.250650 3.709424 2.471858 4.964604 1.779021 0.000000 4.910874 5.232939 3.761406 2.857789 2.213636 3.317539 2.910133 4.254498 3.849189 2.882056 4.337340 2.953471 1.105343 2.939692 6.385799 6.883268 3.101251 2.730671 4.101518 4.750626 5.155476 3.753983 4.826666 3.921064 3.164235 3.642753 1.791523 1.782698 0.000000 2.056014 3.748986 7.516708 4.451274 4.758676 4.780365 5.741577 5.538991 6.326768 5.325141 3.282745 6.560391 6.054303 6.460528 1.101718 2.198476 4.019617 5.651278 4.102762 6.355156 5.033248 7.321020 6.631527 4.680623 5.926283 7.554502 6.052098 6.537005 6.855326 0.000000 2.123886 2.437226 7.055725 4.063702 4.849524 4.487112 4.986945 4.764737 5.376401 5.235600 2.583049 5.821063 6.267970 6.000186 1.104054 2.188996 4.486396 5.536226 4.079095 5.656528 4.034624 6.458969 5.414243 4.514195 6.073944 6.672937 6.407142 6.931878 6.829086 1.811243 0.000000 3.446470 4.141224 7.391215 5.608715 5.800954 6.460386 6.535720 7.000867 7.332410 5.671202 4.205017 6.959225 7.295712 6.624349 2.168429 1.105853 5.249540 7.387500 6.102002 7.983351 6.417900 8.391676 7.367639 4.669865 6.185357 7.827965 7.634766 7.631602 7.984669 2.539976 2.550872 0.000000 2.801293 2.872215 5.708452 4.384207 4.618097 5.515176 5.062937 5.973290 5.992572 4.232961 3.049498 5.312291 6.158733 4.977137 2.182183 1.102910 4.354155 6.416162 5.450972 7.039928 5.520938 7.019754 5.994303 3.182703 4.865670 6.128910 6.679150 6.540020 6.689206 3.111490 2.513474 1.787502 0.000000 2.729350 4.020016 6.207321 4.709280 4.476049 5.733465 5.767108 6.587660 6.827322 4.282985 3.631145 6.063559 5.897272 5.464763 2.184817 1.103766 3.829783 6.489776 5.455545 7.596329 6.274970 7.787393 7.084116 3.349467 4.617530 7.029051 6.304077 6.072597 6.670129 2.551616 3.107331 1.789016 1.797633 0.000000 C13H18O3 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 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:16,13,15,8,9,6,10,12,5,7,14,11,4,3,2,1/CRV:8.3,10.3,11.3,12.3,14.1,15.1/rA:34OO1O1CCCC3CCCC3C3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s7s8;s5;s1s2s4;s7;s5;s3s10s12;s1;s15;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6504984 0.4655016 0.3708075 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= 8778 NPrTT= 44346 LenC2= 8271 LenP2D= 27733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.12D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -730.530402293524 -730.645750055829 -0.115347762306 -730.698879454531 -0.053129398702 -730.233394738701 0.465484715830 -730.878910671927 -0.645515933226 -730.906082714091 -0.027172042164 -730.908968159203 -0.002885445112 -730.909263001055 -0.000294841852 -730.909299946141 -0.000036945086 -730.909304102506 -0.000004156365 -730.909591352708 -0.000287250202 -730.909591992270 -0.000000639562 -730.909591768217 0.000000224052 -730.909592065076 -0.000000296858 -730.909592083472 -0.000000018397 -730.909592085264 -0.000000001792 -730.909592085508 -0.000000000244 -730.909592085541 -0.000000000032 -730.909592085539 0.000000000002 -730.909592086 19 7.272940030030e+02 -4.059203671600e+03 1.423692606120e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 402653184 MDV= 216146168 LenX= 216146168 LenY= 216107311 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203018. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.16D-15 1.00D-09 XBig12= 2.42D+02 8.90D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.16D-15 1.00D-09 XBig12= 8.86D+01 3.75D+00. 102 vectors produced by pass 2 Test12= 8.16D-15 1.00D-09 XBig12= 1.46D-01 3.28D-02. 102 vectors produced by pass 3 Test12= 8.16D-15 1.00D-09 XBig12= 6.65D-05 8.43D-04. 56 vectors produced by pass 4 Test12= 8.16D-15 1.00D-09 XBig12= 3.91D-09 4.36D-06. 3 vectors produced by pass 5 Test12= 8.16D-15 1.00D-09 XBig12= 3.68D-13 5.20D-08. 2 vectors produced by pass 6 Test12= 8.16D-15 1.00D-09 XBig12= 2.98D-16 1.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 469 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.379 -7.307 156.559 -8.033 0.362 123.779 239.518 -39.802 289.210 -25.205 7.716 230.282 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2289.500S 2018-03-21T00:03:31.000+01:00 -18.81321 -18.76837 -18.73956 -10.03546 -9.97657 -9.96463 -9.94143 -9.93375 -9.91879 -9.91128 -9.90853 -9.90463 -9.90309 -9.90108 -9.90103 -9.88948 -1.01472 -0.93728 -0.93172 -0.80228 -0.73487 -0.71490 -0.69984 -0.66137 -0.63955 -0.62050 -0.59584 -0.54748 -0.53623 -0.51781 -0.49989 -0.47690 -0.44822 -0.43330 -0.42580 -0.41889 -0.41119 -0.39910 -0.39741 -0.39445 -0.37366 -0.37127 -0.35629 -0.35362 -0.34661 -0.34503 -0.33658 -0.33351 -0.32729 -0.31665 -0.31183 -0.30597 -0.30011 -0.29608 -0.28573 -0.28404 -0.26395 -0.23304 -0.22915 -0.18672 -0.08722 -0.05708 0.01004 0.04637 0.07147 0.07649 0.08842 0.09220 0.09891 0.10882 0.11566 0.11895 0.12299 0.12789 0.13735 0.13883 0.14070 0.14970 0.15219 0.15491 0.16259 0.16313 0.17108 0.18155 0.18832 0.19282 0.19531 0.19670 0.20281 0.21112 0.21729 0.22445 0.22927 0.24090 0.24571 0.25394 0.26779 0.26893 0.27827 0.28156 0.29289 0.29957 0.30442 0.31163 0.32340 0.32686 0.33264 0.33421 0.35458 0.36437 0.37308 0.38517 0.39268 0.40214 0.40737 0.41848 0.42602 0.43312 0.44023 0.45000 0.46095 0.46689 0.48993 0.49722 0.51053 0.52611 0.53361 0.54712 0.55882 0.56641 0.58028 0.60977 0.62522 0.63010 0.66659 0.66968 0.72339 0.74606 0.78013 0.78585 0.80846 0.82086 0.83661 0.84346 0.87787 0.88182 0.89672 0.91392 0.92040 0.93198 0.93669 0.96745 0.98681 1.00165 1.02456 1.03626 1.03977 1.05550 1.07455 1.08327 1.09022 1.11123 1.11593 1.12591 1.13410 1.16547 1.19378 1.20327 1.22729 1.26380 1.29238 1.29624 1.31044 1.32435 1.39239 1.43230 1.49373 1.69565 1.73167 1.78799 22.35784 22.47627 22.48502 22.54858 22.56767 22.58799 22.60579 22.64162 22.66065 22.66214 22.68516 22.72058 22.74279 41.51841 41.56361 41.57991 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 31 32 33 34 O O O C C C 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 H H -0.274320 -0.222867 -0.234231 0.083399 -0.152906 -0.542897 0.491779 -0.462361 -0.561367 -0.550253 0.204385 -0.552539 -0.755612 0.189197 -0.263161 -0.663364 0.250940 0.238491 0.246307 0.224255 0.239503 0.232543 0.253830 0.243275 0.244868 0.261657 0.218961 0.224485 0.229539 0.223889 0.234930 0.220842 0.252152 0.226650 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 16 O O O C C C C C C C C C C C C C -0.274320 -0.222867 -0.234231 0.083399 0.098034 -0.058099 0.491779 0.001397 -0.074994 -0.062109 0.204385 -0.290882 -0.082627 0.189197 0.195658 0.036280 0.00000 -1.25766053e+00 1.31743846e+00 1.14987980e+00 1.49379307e+02 -7.30665556e+00 1.56558646e+02 -8.03256872e+00 3.61847749e-01 1.23778833e+02 -9.1839 -0.0006 -0.0004 0.0005 3.4543 10.5296 22.0421 46.0104 66.0068 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3249 45.9402 65.9479 84.5244 118.4769 131.4197 168.1497 168.2879 187.7337 212.0068 218.2592 247.3046 281.9176 314.7756 334.7264 351.3802 399.0752 426.5405 434.8329 467.2335 485.6775 531.3768 566.7416 593.9492 636.4231 671.7459 709.4671 733.1160 784.1896 813.7110 818.8013 821.9539 861.9896 879.3211 897.8232 913.1689 920.2377 931.4555 977.0491 1010.1980 1018.5475 1053.2444 1057.5880 1066.1500 1084.1050 1093.2162 1101.7602 1126.5837 1143.2625 1154.8770 1173.7731 1198.4619 1217.9501 1231.2512 1242.4666 1264.8236 1275.5602 1278.1306 1293.5846 1314.1067 1321.2442 1343.8160 1347.0151 1354.4391 1390.0520 1391.1868 1438.9447 1440.1747 1454.8908 1465.0639 1471.6964 1481.0801 1485.3078 1485.3836 1487.5087 1583.7714 1609.0071 1657.5810 2968.8014 2982.3438 2989.2645 2992.6185 3013.3875 3020.7732 3030.0808 3031.0871 3049.8114 3061.6843 3073.8577 3076.4291 3081.7198 3087.5817 3090.0734 3092.8750 3119.0272 3132.0801 3.8855 4.1653 4.8849 3.6839 2.6088 3.2050 2.7423 2.6482 2.9038 1.6578 1.3390 1.9235 2.1610 2.5840 2.8880 3.5876 3.8185 5.1816 4.1270 4.0143 3.0837 3.3218 2.5582 2.7269 3.5102 3.0937 5.3653 3.5376 2.1917 1.5219 2.1892 2.5481 2.2032 1.8899 1.8789 2.1470 1.7291 2.1012 1.8800 2.6212 2.3264 1.9941 1.7086 3.6416 2.2129 2.2613 2.3472 1.9918 1.7744 1.6492 1.4659 2.3915 1.4523 1.5706 2.0500 1.7125 1.6585 1.1805 1.3552 1.4229 1.6633 1.4508 1.6013 1.2929 1.2025 1.2285 1.0807 1.0790 1.0995 1.0428 1.0739 1.0621 1.0491 1.0517 1.0920 9.8620 9.6249 8.9221 1.0657 1.0360 1.0632 1.0360 1.0599 1.0645 1.0619 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