Gaussian 09 GINC-KIMIK2076 CBGUSER 000189531 EM64L-G09RevD.01 24-Oct-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 216.1479999999999 0 1 AuxInfo=1/0/N:15,10,11,17,16,9,7,12,8,5,6,14,13,4,3,2,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:35OOOCC3C3C3C3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;s1;;s1s5;s4;s5;s5s7;s4;s4;s6;s2s8;s3s12s13;s8;s2;s3;s7;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7679.inp" -scrdir="/scratch/" chk=000189531.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 000189531 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 16 16 16 12 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 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 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 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 R36 1 1 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 10 10 10 11 11 11 12 12 13 15 15 15 16 16 16 17 17 17 4 6 13 16 14 17 7 10 11 6 8 9 12 9 18 13 15 19 20 21 22 23 24 25 14 26 14 27 28 29 30 31 32 33 34 35 1.4936 1.3546 1.3972 1.455 1.3657 1.4521 1.4999 1.527 1.527 1.4191 1.4098 1.4543 1.4018 1.3403 1.0868 1.407 1.4923 1.0906 1.0984 1.0939 1.0974 1.0976 1.0938 1.0983 1.4002 1.0873 1.4194 1.0995 1.1034 1.0983 1.0927 1.0932 1.0945 1.0963 1.0928 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 13 14 1 1 1 7 7 10 6 6 8 1 1 5 4 4 9 5 5 13 5 5 7 4 4 4 20 20 21 4 4 4 23 23 24 6 6 14 2 2 8 3 3 12 8 8 8 27 27 28 2 2 2 30 30 31 3 3 3 33 33 34 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 6 16 17 7 10 11 10 11 11 8 9 9 5 12 12 9 18 18 13 15 15 7 19 19 20 21 22 21 22 22 23 24 25 24 25 25 14 26 26 8 14 14 12 13 13 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 121.3029 112.8303 119.1867 113.5149 102.5364 102.6571 112.1082 112.0454 113.2826 118.6383 117.4504 123.9112 123.4013 114.2691 122.3281 123.1576 114.4855 122.3568 119.4811 121.0624 119.4555 121.1653 117.4823 121.3523 110.7924 111.8099 111.1262 108.0898 106.7792 108.0443 111.1028 111.8348 110.8213 108.0149 106.7561 108.1095 118.4606 120.7536 120.7832 119.2008 119.8737 120.7941 112.23 127.5627 120.2069 111.5095 111.5407 111.5295 106.4949 107.7499 107.7711 110.3837 110.1874 102.2714 110.7348 111.3108 111.6685 111.1454 108.9617 101.761 110.9249 111.8612 111.8272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 16 16 13 13 13 17 17 14 14 14 1 1 10 10 11 11 1 1 1 7 7 7 11 11 11 1 1 1 7 7 7 10 10 10 8 8 9 9 6 6 9 9 6 6 8 8 1 1 5 5 4 4 18 18 5 5 15 15 5 5 5 13 13 13 6 6 26 26 2 2 8 8 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 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 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 4 4 4 6 6 13 13 16 16 16 14 14 17 17 17 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 7 10 11 5 12 8 14 30 31 32 12 13 33 34 35 9 18 9 18 9 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 12 1 12 13 15 13 15 7 19 7 19 14 26 14 26 5 19 5 19 2 14 2 14 27 28 29 27 28 29 3 13 3 13 3 12 3 12 0.9263 122.0723 -120.2213 -1.0478 178.5112 -86.3393 97.7941 60.9396 -61.6784 179.4678 -169.9158 9.8471 42.092 -80.4412 161.3228 -0.5137 179.5751 -116.1248 63.964 115.2086 -64.7026 46.8776 167.5212 -71.6619 168.9844 -70.3721 50.4449 -63.0023 57.6413 178.4582 71.386 -167.8338 -47.1282 -50.7629 70.0173 -169.2771 -178.8088 -58.0286 62.6769 -179.2619 1.214 0.6486 -178.8755 0.9694 -178.6526 -178.9349 1.4431 -0.202 179.9335 179.7034 -0.1611 179.3225 -1.2571 -1.1133 178.3071 0.1851 -179.9557 -179.9105 -0.0513 -179.0549 -3.2274 0.5733 176.4007 49.9498 168.8748 -70.5634 -129.6723 -10.7473 109.8145 178.6251 -1.1574 -0.7951 179.4224 -0.5948 179.1511 -176.3944 3.3516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 210 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8726 LenP2D= 28756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.03D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00327 0.00363 0.00402 0.00635 0.00855 0.00948 0.01065 0.01462 0.01549 0.01618 0.01756 0.01847 0.01968 0.01983 0.02041 0.02072 0.02103 0.02260 0.02850 0.03219 0.04843 0.05629 0.05657 0.05673 0.05706 0.06588 0.07257 0.07369 0.08776 0.09976 0.10134 0.10630 0.10796 0.14594 0.14984 0.15437 0.15853 0.15971 0.15984 0.15996 0.16000 0.16000 0.16002 0.16008 0.16011 0.16014 0.16055 0.16077 0.16215 0.16389 0.16647 0.16922 0.17905 0.22271 0.22922 0.23952 0.24326 0.24647 0.24938 0.24992 0.25819 0.26539 0.29710 0.29845 0.30878 0.31725 0.32954 0.33293 0.33699 0.33798 0.33863 0.33870 0.33958 0.33969 0.34079 0.34220 0.34312 0.34371 0.34396 0.34441 0.34602 0.34623 0.34753 0.35170 0.35194 0.35289 0.37220 0.38111 0.38869 0.40507 0.41301 0.43261 0.44362 0.45651 0.47416 0.49005 0.49901 0.56086 0.58986 RFO step: Lambda=-2.48837522D-07. 1 2 3 0.00119544 0.00000135 0.00000000 0.00000372 0.00000351 0.00000351 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 R36 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 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 2.86046 2.65231 2.68937 2.79889 2.67076 2.80024 2.87683 2.90431 2.92500 2.69715 2.69870 2.77156 2.65936 2.57696 2.07183 2.67867 2.86916 2.06938 2.08520 2.08820 2.08419 2.08632 2.08909 2.08762 2.66118 2.06453 2.69627 2.08933 2.07957 2.09197 2.09206 2.08870 2.08110 2.09153 2.08659 2.08018 2.05527 1.98204 2.01031 1.92140 1.81293 1.87569 1.96024 1.93573 1.95210 2.08364 2.04590 2.15139 2.12165 2.04120 2.11885 2.11839 2.04232 2.12188 2.07730 2.11427 2.09153 2.11211 2.07319 2.09746 1.92150 1.92445 1.92843 1.89553 1.89392 1.89933 1.92940 1.92614 1.92269 1.88661 1.90012 1.89810 2.07970 2.10851 2.09489 2.08373 2.09405 2.10518 2.05404 2.12674 2.10132 1.94323 1.92003 1.94638 1.88909 1.87183 1.89125 1.92589 1.93122 1.84414 1.91632 1.91860 1.92669 1.91822 1.93553 1.83823 1.91941 1.91724 1.93381 0.66741 2.76961 -1.44261 -0.44832 2.75102 -1.90863 1.25529 1.08621 -1.03821 -3.12382 -2.08955 1.10190 1.11885 -1.00718 -3.10010 -0.49391 2.68398 -2.50485 0.67304 1.57970 -1.52559 0.99592 3.08709 -1.09576 3.07170 -1.12032 0.98001 -1.02176 1.06940 -3.11345 1.08340 -3.11359 -1.01740 -1.01758 1.06862 -3.11838 3.06244 -1.13455 0.96164 -3.08156 -0.00027 -0.00959 3.07170 0.00110 3.12858 -3.06645 0.06104 0.20150 -2.90892 -3.01265 0.16012 3.09795 -0.05785 0.01399 3.14139 0.07892 -3.09428 -3.10063 0.00935 -3.13481 -0.01568 0.02071 3.13983 0.99494 3.08912 -1.09511 -2.16088 -0.06669 2.03227 -3.12103 -0.02853 0.03465 3.12715 -0.04399 -3.13440 3.12021 0.02980 0.00007 -0.00011 -0.00005 0.00005 -0.00004 0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00005 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00007 0.00002 0.00013 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00013 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00003 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00004 0.00002 0.00002 0.00002 0.00003 -0.00005 0.00002 -0.00003 0.00004 -0.00001 -0.00010 0.00013 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00004 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00005 0.00004 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00005 -0.00019 -0.00010 0.00006 0.00000 0.00005 0.00004 0.00003 -0.00001 -0.00003 0.00002 0.00003 0.00005 -0.00003 0.00004 -0.00007 -0.00003 0.00001 0.00004 0.00001 0.00000 0.00001 0.00000 0.00004 -0.00013 0.00005 0.00017 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0.00003 -0.00007 -0.00010 0.00006 0.00004 0.00017 0.00054 0.00018 0.00055 -0.00004 -0.00001 -0.00035 -0.00032 0.00044 0.00038 0.00025 0.00019 -0.00009 -0.00026 -0.00016 0.00010 -0.00007 0.00003 0.00037 0.00017 0.00001 -0.00019 -0.00070 -0.00051 -0.00065 -0.00045 0.00019 -0.00011 -0.00003 0.00010 -0.00018 -0.00001 0.00001 0.00002 0.00001 -0.00005 0.00003 -0.00007 0.00007 0.00004 0.00000 -0.00006 0.00005 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00001 -0.00003 0.00001 0.00013 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00004 -0.00014 -0.00003 0.00041 -0.00014 -0.00002 -0.00016 0.00013 0.00019 -0.00003 0.00000 -0.00004 0.00002 0.00005 0.00003 -0.00007 -0.00007 0.00010 -0.00003 0.00007 -0.00007 0.00000 -0.00003 0.00008 -0.00004 -0.00005 -0.00006 0.00002 0.00001 0.00005 0.00004 0.00007 -0.00009 -0.00011 0.00009 0.00008 -0.00004 0.00012 -0.00018 0.00006 0.00002 0.00001 -0.00003 -0.00021 0.00029 -0.00009 -0.00005 0.00002 0.00002 0.00011 -0.00004 -0.00004 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0.00035 0.00027 0.00012 0.00018 0.00048 0.00000 0.00030 -0.00007 0.00008 -0.00030 -0.00015 -0.00008 0.00006 0.00004 0.00017 -0.00138 -0.00144 -0.00137 -0.00150 -0.00156 -0.00149 0.00046 0.00022 0.00018 -0.00006 -0.00037 -0.00012 -0.00051 -0.00026 2.86070 2.65201 2.68924 2.79905 2.67058 2.80028 2.87688 2.90436 2.92500 2.69707 2.69876 2.77151 2.65948 2.57696 2.07186 2.67854 2.86917 2.06941 2.08523 2.08820 2.08417 2.08630 2.08909 2.08767 2.66102 2.06459 2.69657 2.08936 2.07958 2.09198 2.09207 2.08870 2.08113 2.09146 2.08659 2.08022 2.05530 1.98219 2.01060 1.92123 1.81291 1.87549 1.96045 1.93599 1.95198 2.08369 2.04585 2.15138 2.12175 2.04120 2.11877 2.11840 2.04230 2.12189 2.07733 2.11423 2.09154 2.11208 2.07328 2.09741 1.92121 1.92436 1.92860 1.89554 1.89401 1.89944 1.92961 1.92601 1.92235 1.88681 1.90021 1.89808 2.07982 2.10811 2.09517 2.08390 2.09390 2.10516 2.05405 2.12680 2.10124 1.94325 1.92002 1.94645 1.88902 1.87178 1.89127 1.92583 1.93112 1.84428 1.91633 1.91855 1.92675 1.91801 1.93548 1.83810 1.91994 1.91740 1.93347 0.66747 2.76982 -1.44264 -0.44802 2.75114 -1.90773 1.25606 1.08563 -1.03870 -3.12441 -2.08871 1.10299 1.12140 -1.00513 -3.09754 -0.49407 2.68404 -2.50500 0.67311 1.57934 -1.52574 0.99535 3.08629 -1.09638 3.07102 -1.12123 0.97929 -1.02202 1.06892 -3.11375 1.08420 -3.11249 -1.01663 -1.01660 1.06990 -3.11743 3.06303 -1.13366 0.96220 -3.08194 -0.00047 -0.01019 3.07128 0.00127 3.12863 -3.06604 0.06132 0.20200 -2.90857 -3.01238 0.16024 3.09813 -0.05737 0.01400 -3.14150 0.07885 -3.09420 -3.10093 0.00920 -3.13489 -0.01563 0.02074 3.14000 0.99356 3.08769 -1.09648 -2.16237 -0.06825 2.03077 -3.12056 -0.02831 0.03483 3.12708 -0.04436 -3.13451 3.11970 0.02954 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000027 0.008293 0.001195 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.736736e-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 R36 1 1 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 10 10 10 11 11 11 12 12 13 15 15 15 16 16 16 17 17 17 4 6 13 16 14 17 7 10 11 6 8 9 12 9 18 13 15 19 20 21 22 23 24 25 14 26 14 27 28 29 30 31 32 33 34 35 1.5137 1.4035 1.4232 1.4811 1.4133 1.4818 1.5224 1.5369 1.5478 1.4273 1.4281 1.4666 1.4073 1.3637 1.0964 1.4175 1.5183 1.0951 1.1034 1.105 1.1029 1.104 1.1055 1.1047 1.4082 1.0925 1.4268 1.1056 1.1005 1.107 1.1071 1.1053 1.1013 1.1068 1.1042 1.1008 -DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 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 4 13 14 1 1 1 7 7 10 6 6 8 1 1 5 4 4 9 5 5 13 5 5 7 4 4 4 20 20 21 4 4 4 23 23 24 6 6 14 2 2 8 3 3 12 8 8 8 27 27 28 2 2 2 30 30 31 3 3 3 33 33 34 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 6 16 17 7 10 11 10 11 11 8 9 9 5 12 12 9 18 18 13 15 15 7 19 19 20 21 22 21 22 22 23 24 25 24 25 25 14 26 26 8 14 14 12 13 13 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 117.758 113.5626 115.1823 110.0884 103.8735 107.4693 112.3136 110.909 111.8468 119.3839 117.2217 123.2657 121.5615 116.9521 121.4014 121.3749 117.0164 121.575 119.0205 121.1385 119.8361 121.015 118.7853 120.1755 110.0936 110.2627 110.4906 108.606 108.5136 108.8238 110.5465 110.36 110.1619 108.0945 108.8688 108.7528 119.1582 120.8087 120.0282 119.3892 119.9802 120.618 117.6878 121.8532 120.397 111.3386 110.0095 111.5196 108.2366 107.2481 108.3608 110.3454 110.6508 105.6612 109.7968 109.9279 110.3912 109.9057 110.8978 105.323 109.9739 109.8495 110.7993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 4 4 16 16 13 13 13 17 17 14 14 14 1 1 10 10 11 11 1 1 1 7 7 7 11 11 11 1 1 1 7 7 7 10 10 10 8 8 9 9 6 6 9 9 6 6 8 8 1 1 5 5 4 4 18 18 5 5 15 15 5 5 5 13 13 13 6 6 26 26 2 2 8 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 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 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 4 4 4 6 6 13 13 16 16 16 14 14 17 17 17 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 7 10 11 5 12 8 14 30 31 32 12 13 33 34 35 9 18 9 18 9 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 12 1 12 13 15 13 15 7 19 7 19 14 26 14 26 5 19 5 19 2 14 2 14 27 28 29 27 28 29 3 13 3 13 3 12 3 38.2398 158.6871 -82.6555 -25.6867 157.6216 -109.3562 71.9229 62.2355 -59.4852 -178.9817 -119.7223 63.1343 64.1054 -57.7069 -177.6228 -28.299 153.7809 -143.5174 38.5625 90.5101 -87.41 57.0622 176.8771 -62.7827 175.9955 -64.1896 56.1506 -58.5426 61.2723 -178.3875 62.0744 -178.3955 -58.2927 -58.303 61.2272 -178.67 175.4649 -65.005 55.0978 -176.5606 -0.0157 -0.5494 175.9955 0.063 179.2547 -175.6945 3.4973 11.5449 -166.6686 -172.6121 9.1744 177.4992 -3.3144 0.8018 -180.0118 4.5219 -177.2893 -177.6531 0.5357 -179.6112 -0.8986 1.1864 179.8989 57.0057 176.9938 -62.7449 -123.8091 -3.821 116.4403 -178.8218 -1.6349 1.9854 179.1723 -2.5204 -179.5877 178.7747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1479999999999 AuxInfo=1/0/N:15,10,11,17,16,9,7,12,8,5,6,14,13,4,3,2,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:35OOOCC3C3C3C3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;s1;;s1s5;s4;s5;s5s7;s4;s4;s6;s2s8;s3s12s13;s8;s2;s3;s7;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.531064 0.000000 4.608692 2.950764 0.000000 1.493583 6.497010 6.010352 0.000000 2.442376 3.705309 4.186983 2.913324 0.000000 1.354565 4.179563 3.593668 2.483536 1.419123 0.000000 2.503612 6.122943 6.344087 1.499885 2.434938 2.804357 0.000000 3.698162 2.418715 3.752192 4.321843 1.409798 2.432941 3.738849 0.000000 2.839727 4.946020 5.634192 2.499062 1.454270 2.455919 1.340349 2.527866 0.000000 2.356437 7.397023 6.733906 1.527049 3.960117 3.433464 2.511085 5.309666 3.541454 0.000000 2.358396 7.387772 6.692238 1.527011 3.949674 3.421412 2.510127 5.300073 3.534063 2.550886 0.000000 2.315385 3.716958 2.296267 3.721431 2.471197 1.401849 4.205149 2.845077 3.766487 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3.856436 1.788620 0.000000 2.695373 7.385930 6.502752 2.189745 4.320904 3.581698 3.486676 5.542758 4.301663 2.769505 1.104723 4.334407 6.046806 5.525072 6.629606 8.419097 7.094113 4.055372 5.294568 2.549694 3.120534 3.782343 1.796713 1.796604 0.000000 2.622444 4.637018 2.629738 4.070204 3.463728 2.179186 4.874631 3.954026 4.648583 4.879561 4.464033 1.092500 3.450054 2.171750 5.472095 5.159835 3.713903 5.934988 5.602650 4.695795 5.913742 5.021970 4.267518 5.566667 4.311241 0.000000 5.261658 3.666478 5.730192 5.253364 2.873049 4.224706 4.241449 2.179285 2.987281 6.647990 5.523807 4.902368 3.297983 4.524529 1.105625 4.746942 6.035049 4.797995 2.531726 7.402171 7.042653 6.785953 4.782129 5.901550 6.437725 5.976646 0.000000 5.898253 2.350434 4.966681 6.297682 3.467287 4.623530 5.451668 2.158623 4.100540 7.655862 6.717003 4.858228 2.608503 4.033157 1.100460 3.192562 5.224395 6.147428 3.769095 8.315720 8.232308 7.650598 5.962701 7.288659 7.496077 5.928162 1.787436 0.000000 5.274978 3.603790 5.676685 5.460449 2.914189 4.246365 4.352662 2.182614 3.021038 6.643240 6.180377 4.893442 3.258071 4.497075 1.107023 4.168253 6.308116 4.880941 2.421391 7.450874 7.138901 6.487358 5.663512 6.648390 7.070564 5.966073 1.781498 1.789971 0.000000 6.296105 2.135287 3.866547 7.249304 4.499718 5.018251 6.753904 3.357799 5.539204 8.339046 8.006448 4.635474 2.728815 3.555466 3.508800 1.107069 4.516532 7.597087 5.524431 8.804433 9.180204 8.061027 7.448371 8.835227 8.535630 5.448004 4.577265 3.040359 3.607838 0.000000 6.245078 2.137763 2.518426 7.440378 4.918785 4.978897 7.303644 3.920006 6.233014 8.518730 8.040793 4.116734 2.711825 2.868642 4.578550 1.105291 3.095219 8.282337 6.499518 8.768099 9.465422 8.338530 7.459066 8.997273 8.354900 4.672929 5.550924 4.149108 4.969282 1.810007 0.000000 7.410106 2.070534 3.935456 8.400197 5.599070 6.045366 8.005714 4.296963 6.767256 9.616422 8.903316 5.415988 3.331976 4.073965 4.371970 1.101273 3.988712 8.903886 6.778745 9.997230 10.463175 9.477721 8.185882 9.754063 9.361480 6.144932 5.262419 3.563543 4.787487 1.808173 1.811822 0.000000 5.629130 3.702036 2.130162 6.728738 5.111445 4.614984 7.178742 4.644790 6.503764 7.941871 6.540240 3.496948 3.509101 2.758247 5.754930 4.488367 1.106792 8.252724 7.165146 7.854826 8.817347 8.273807 5.778662 7.519850 6.483578 3.598607 6.142430 5.623684 6.667813 5.394041 4.118461 4.941290 0.000000 6.252545 2.347742 2.140623 7.325098 5.064229 4.984439 7.426755 4.139087 6.469459 8.621202 7.363194 3.990968 2.835379 2.725054 4.928904 2.996696 1.104176 8.470809 6.895717 8.731413 9.491870 8.802782 6.542527 8.300164 7.541859 4.444073 5.473521 4.500488 5.805918 4.028230 2.834515 3.230736 1.810831 0.000000 6.681379 3.852881 2.066308 7.952265 6.093560 5.613634 8.336032 5.433158 7.554776 9.063880 8.012578 4.325443 4.062040 3.333536 6.460422 4.037208 1.100784 9.423729 8.141052 8.971973 10.026398 9.217358 7.332639 9.039821 7.960495 4.342582 7.074308 6.137828 7.244296 5.027737 3.373507 4.316354 1.806679 1.814976 0.000000 0.9092369 0.2881975 0.2392542 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= 201 201 201 201 202 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8737 LenP2D= 28627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.00D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -768.595838257169 -768.704057304688 -0.108219047519 -768.881867803074 -0.177810498386 -768.887570275255 -0.005702472181 -768.901290018041 -0.013719742786 -768.902454899416 -0.001164881375 -768.902489043235 -0.000034143819 -768.902497645057 -0.000008601823 -768.902498274711 -0.000000629654 -768.902498268187 0.000000006524 -768.902498694795 -0.000000426608 -768.902498822666 -0.000000127871 -768.902498836689 -0.000000014023 -768.902498837119 -0.000000000430 -768.902498837158 -0.000000000039 -768.902498837201 -0.000000000042 -768.902498837 16 7.660802042221e+02 -4.288374208789e+03 1.506326286884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 402653184 MDV= 175201604 LenX= 175201604 LenY= 175158727 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.44525387e-01 8.83487005e-01 -3.36831752e-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 35 8 8 8 6 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 -0.015684894 -0.007151876 -0.002550950 0.008625309 0.004912284 0.007948733 0.007328892 -0.010626714 -0.001921432 -0.001846592 -0.012312341 -0.001936245 -0.001883740 -0.002429749 -0.000655824 0.021612910 -0.004153356 0.000839824 -0.017098971 -0.001322053 -0.001562880 -0.001349240 -0.005471292 -0.000990411 0.018383486 0.008863343 0.002899976 -0.006165218 0.000057517 -0.007704884 -0.006953563 -0.001974660 0.006736432 -0.006574414 0.010917652 0.000478823 -0.008835271 -0.005495288 0.004100802 -0.013516893 0.002468741 -0.001758405 0.007610920 0.011327009 0.005279748 0.007935057 0.001725748 0.009906440 0.001903455 -0.011697726 0.005492272 -0.004387552 0.005095705 0.000417053 -0.002236300 0.003307282 0.000092701 -0.000616140 -0.004313276 0.002509422 -0.007163073 0.003811498 0.000132980 0.003255106 0.003144150 -0.001680591 0.002888707 0.002475975 0.002785583 -0.007185111 0.003863022 -0.000007873 -0.000239034 -0.003508410 -0.003687603 0.000060360 -0.002495301 -0.000131558 -0.002986138 0.001904625 0.001820996 -0.000935755 -0.001678516 -0.000697250 -0.001595351 0.004708008 -0.003866567 -0.002272836 0.006871894 -0.005989832 0.001646186 -0.004105776 -0.008933375 0.006772006 0.003587437 -0.006906736 0.003752121 -0.000417720 0.001595613 0.009224227 0.001459962 -0.002525017 0.008527344 -0.001347797 0.000470035 0.021612910 0.006250923 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -768.919350440476 -768.919413478445 -0.000063037969 -768.919412791966 0.000000686479 -768.919385066776 0.000027725190 -768.919384962066 0.000000104710 -768.919385416758 -0.000000454692 -768.919385548832 -0.000000132074 -768.919385558383 -0.000000009551 -768.919385558530 -0.000000000147 -768.919385558679 -0.000000000149 -768.919385558669 0.000000000010 -768.919385559 11 7.651233852193e+02 -4.259874648532e+03 1.492713588477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 402653184 MDV= 175201604 LenX= 175201604 LenY= 175158727 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= 21321 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 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 V V V V V V V -18.778859 -18.775814 -18.774377 -9.970933 -9.957060 -9.956528 -9.947460 -9.936369 -9.934043 -9.916798 -9.908700 -9.907474 -9.903822 -9.895662 -9.886962 -9.886903 -9.886419 -0.957585 -0.954502 -0.936589 -0.776843 -0.745514 -0.706555 -0.694249 -0.651958 -0.636541 -0.624599 -0.614443 -0.603352 -0.554788 -0.543671 -0.526440 -0.478332 -0.465810 -0.458758 -0.431684 -0.418643 -0.412355 -0.405380 -0.394374 -0.393014 -0.383206 -0.375035 -0.371878 -0.369188 -0.365892 -0.357386 -0.347455 -0.342455 -0.336321 -0.331342 -0.321856 -0.312859 -0.311690 -0.294453 -0.291708 -0.274986 -0.255597 -0.250618 -0.224949 -0.213961 -0.195002 -0.171315 -0.061412 -0.022714 0.011954 0.039337 0.055196 0.063082 0.093362 0.098211 0.106119 0.112789 0.117250 0.124324 0.131696 0.132673 0.135696 0.138076 0.148843 0.155323 0.161528 0.165733 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S 1.13237 0.85930 0.94482 0.92632 0.95631 1.22192 1.23823 0.16812 0.41240 0.42844 1.13233 0.85942 0.93893 0.92103 0.99446 1.33506 1.09526 0.21195 0.46128 0.35385 1.13233 0.85942 0.94069 0.91512 1.12197 1.21096 1.09268 0.29838 0.38379 0.34350 1.17455 0.81389 0.75054 0.49869 0.74943 0.85693 0.87567 -0.02347 0.03196 0.03690 1.17425 0.81389 0.74215 0.47393 0.91055 0.88882 0.83929 -0.12661 -0.16779 0.18845 1.17441 0.81376 0.76720 0.35176 0.79819 0.92823 0.81421 0.00716 0.01440 0.17766 1.17440 0.81405 0.74952 0.52248 0.94067 0.88573 0.77132 0.10514 0.02569 0.24600 1.17438 0.81382 0.74978 0.43661 0.90895 0.88978 0.78216 -0.13992 -0.05482 0.20038 1.17437 0.81401 0.75167 0.53643 0.92071 0.93469 0.76267 -0.00466 0.16986 0.25774 1.17424 0.81427 0.72734 0.70170 0.88379 0.92990 0.90173 0.16075 0.23493 0.18878 1.17426 0.81426 0.72754 0.68904 0.92506 0.91475 0.86875 0.23034 0.21158 0.14231 1.17428 0.81404 0.74304 0.57794 0.89637 0.93151 0.82354 0.17622 0.20780 0.25656 1.17436 0.81385 0.75359 0.40033 0.78259 0.90701 0.86322 0.00075 0.12147 0.21680 1.17443 0.81391 0.76534 0.34737 0.84497 0.85252 0.83775 -0.07245 -0.02139 0.19031 1.17416 0.81430 0.72017 0.73701 0.95356 0.86971 0.91562 0.28562 0.16585 0.20837 1.17438 0.81430 0.74642 0.69350 0.85917 0.97221 0.79294 0.15504 0.20110 0.11909 1.17438 0.81432 0.74685 0.69556 0.88854 0.96459 0.77272 0.17199 0.19015 0.10928 0.51412 0.25770 0.51669 0.23885 0.50891 0.25720 0.50917 0.28988 0.50877 0.25225 0.50953 0.25121 0.50858 0.27789 0.50879 0.26104 0.50786 0.21671 0.50831 0.25828 0.50725 0.21952 0.50845 0.26816 0.51301 0.26730 0.50999 0.23810 0.51443 0.25944 0.51285 0.26693 0.50852 0.23316 0.51431 0.25937 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 35 O O O C 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 -0.288237 -0.303581 -0.298842 0.234911 0.263073 0.153022 -0.234990 0.238885 -0.317485 -0.717425 -0.697894 -0.601311 -0.033965 0.267248 -0.844373 -0.528147 -0.528363 0.228178 0.244459 0.233892 0.200948 0.238984 0.239259 0.213539 0.230169 0.275437 0.233412 0.273223 0.223392 0.219686 0.251911 0.226130 0.220224 0.258315 0.226320 0.00000 -1.74258014e-01 5.21710142e-01 3.69681627e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4429 1.3261 0.9396 1.6845 -84.0120 -96.4024 -104.6319 -1.8866 -1.7771 -4.9562 11.0034 -1.3869 -9.6165 -1.8866 -1.7771 -4.9562 22.1574 -3.3518 19.9202 10.8304 -2.8649 1.6333 9.3333 -4.1178 13.6071 -13.8434 -4015.9607 -1286.1805 -422.6227 -10.1421 -123.6430 5.1746 -51.5182 -102.3797 -41.5873 -917.9571 -831.9556 -296.2960 -65.8977 -16.8323 10.0802 0 -768.9193856 7.435E-9 4.45E-5 8.1807538,-1.0311523,-7.1496015,-1.402628,-1.3212062,-3.684835 C01 [X(C14H18O3)] -0.174258 0.5217101 0.3696816 @ 0.000176498 -0.000020222 0.000031839 -0.000081817 -0.000011360 -0.000003892 -0.000103017 -0.000016204 0.000036423 -0.000115791 0.000073941 0.000033545 -0.000025972 -0.000036764 0.000021915 -0.000163782 0.000027853 -0.000049687 0.000036617 -0.000017440 -0.000017735 0.000048505 -0.000052678 -0.000002884 0.000048305 -0.000015774 -0.000015736 -0.000023484 0.000000344 -0.000057350 0.000049145 -0.000009179 0.000056732 0.000151825 0.000012665 0.000027745 -0.000005011 0.000166524 0.000041257 0.000021117 -0.000099422 -0.000053112 0.000008105 0.000015052 0.000003791 0.000044183 0.000012322 -0.000006769 0.000002992 -0.000024386 0.000077884 -0.000004737 0.000008619 0.000003895 -0.000016832 0.000010828 -0.000003794 0.000012337 -0.000009545 0.000017836 0.000008558 -0.000001313 0.000012728 -0.000002225 -0.000003086 0.000008281 -0.000007564 -0.000002625 -0.000008753 -0.000010929 -0.000000575 -0.000023438 -0.000007417 -0.000007025 -0.000027158 -0.000033386 -0.000008373 -0.000006160 -0.000017243 0.000005829 -0.000006164 -0.000003263 -0.000007223 0.000009132 0.000005520 0.000001872 -0.000003812 -0.000003714 -0.000003691 -0.000005470 -0.000008451 0.000000272 -0.000007224 0.000003234 0.000011234 -0.000006715 -0.000005501 -0.000015458 -0.000041495 0.000009606 -0.000004719 -0.000013198 0.000013589 0.000019710 -0.000022458 216.1479999999999 AuxInfo=1/0/N:15,10,11,17,16,9,7,12,8,5,6,14,13,4,3,2,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:35OOOCC3C3C3C3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;s1;;s1s5;s4;s5;s5s7;s4;s4;s6;s2s8;s3s12s13;s8;s2;s3;s7;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000189531 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:15,10,11,17,16,9,7,12,8,5,6,14,13,4,3,2,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:35OOOCC3C3C3C3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;s1;;s1s5;s4;s5;s5s7;s4;s4;s6;s2s8;s3s12s13;s8;s2;s3;s7;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4617.inp" -scrdir="/scratch/" chk=000189531-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 000189531 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 16 16 16 12 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 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 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 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| 0.000204 0.000057 0.047137 0.013418 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.175984e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1233.1183397971 206 480 206 63 63 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 35 35 35 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 0 216.1479999999999 AuxInfo=1/0/N:15,10,11,17,16,9,7,12,8,5,6,14,13,4,3,2,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:35OOOCC3C3C3C3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;s1;;s1s5;s4;s5;s5s7;s4;s4;s6;s2s8;s3s12s13;s8;s2;s3;s7;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.640571 0.000000 4.809285 2.884495 0.000000 1.513691 6.534045 6.133587 0.000000 2.470643 3.752699 4.249734 2.914022 0.000000 1.403544 4.239161 3.703716 2.498029 1.427271 0.000000 2.488327 6.196455 6.467121 1.522351 2.464080 2.834569 0.000000 3.760883 2.452467 3.773077 4.330815 1.428092 2.465105 3.778571 0.000000 2.834893 4.998318 5.710844 2.517696 1.466645 2.470475 1.363666 2.547205 0.000000 2.401860 7.853571 7.204136 1.536893 4.258004 3.694926 2.540913 5.682493 3.737380 0.000000 2.468557 6.903050 6.447303 1.547844 3.599487 3.190813 2.528888 4.855018 3.351249 2.555062 0.000000 2.396001 3.756999 2.414565 3.744046 2.471954 1.407272 4.241169 2.861534 3.779684 4.794890 4.216771 0.000000 4.217699 1.423153 2.482256 5.141667 2.452102 2.816056 4.915332 1.417491 3.820934 6.444387 5.574433 2.460130 0.000000 3.688125 2.467890 1.413303 4.904313 2.837124 2.427895 5.099143 2.470870 4.300022 6.073753 5.301853 1.408237 1.426803 0.000000 5.036062 2.872426 5.022955 5.301578 2.566537 3.867317 4.374398 1.518294 3.019571 6.640048 5.790867 4.379645 2.540864 3.857993 0.000000 6.363579 1.481108 3.166687 7.393748 4.647721 5.020975 7.050877 3.439287 5.858833 8.566411 7.973513 4.408313 2.429870 3.126080 3.774824 0.000000 5.834378 3.046907 1.481823 7.026624 5.087658 4.696763 7.342665 4.425028 6.537003 8.220462 7.061552 3.505912 3.101662 2.444472 5.475428 3.562539 0.000000 3.452427 7.140031 7.552436 2.244077 3.471773 3.924266 1.096363 4.691877 2.151110 2.753911 3.088071 5.330351 5.914196 6.177180 5.048563 7.973442 8.422873 0.000000 3.914271 5.151360 6.350981 3.517083 2.212909 3.450837 2.135412 2.792414 1.095069 4.615224 4.282578 4.661053 4.190859 4.951576 2.677601 5.962812 7.115751 2.488222 0.000000 2.602099 8.240030 7.207170 2.178271 4.853190 4.000964 3.491283 6.246585 4.591811 1.103438 2.791770 4.855678 6.816881 6.225728 7.354007 8.937624 8.204404 3.816373 5.552536 0.000000 3.389161 8.656734 8.191986 2.181621 4.957791 4.597839 2.832799 6.378360 4.174408 1.105031 2.816905 5.777604 7.269442 7.013063 7.175105 9.436542 9.144257 2.634846 4.907075 1.793528 0.000000 2.657733 7.862555 7.261056 2.182924 4.346917 3.842977 2.772138 5.720313 3.812947 1.102905 3.513343 4.912287 6.479523 6.143095 6.641188 8.405538 8.413913 2.931519 4.595797 1.790764 1.795540 0.000000 2.732435 6.139110 5.886749 2.194135 3.167234 2.947562 2.773046 4.218409 3.156685 3.511439 1.104033 3.866532 4.894881 4.738268 5.115783 7.323936 6.334458 3.482880 4.031789 3.783078 3.840795 4.352168 0.000000 3.442079 7.739025 7.497759 2.192857 4.352858 4.175181 2.794121 5.589480 3.781845 2.851605 1.105500 5.281871 6.452302 6.314022 6.321860 8.850917 8.064120 2.966528 4.539212 3.208733 2.666585 3.856437 1.788620 0.000000 2.695373 7.385930 6.502752 2.189745 4.320904 3.581698 3.486676 5.542758 4.301664 2.769504 1.104724 4.334406 6.046806 5.525073 6.629606 8.419097 7.094113 4.055372 5.294568 2.549693 3.120534 3.782343 1.796713 1.796604 0.000000 2.622444 4.637017 2.629738 4.070203 3.463728 2.179185 4.874631 3.954026 4.648583 4.879560 4.464032 1.092500 3.450053 2.171750 5.472095 5.159835 3.713903 5.934987 5.602650 4.695795 5.913741 5.021970 4.267518 5.566668 4.311241 0.000000 5.261658 3.666479 5.730192 5.253364 2.873049 4.224707 4.241450 2.179285 2.987281 6.647990 5.523807 4.902368 3.297984 4.524529 1.105625 4.746942 6.035049 4.797995 2.531726 7.402171 7.042654 6.785953 4.782130 5.901551 6.437726 5.976646 0.000000 5.898253 2.350434 4.966681 6.297682 3.467287 4.623530 5.451668 2.158623 4.100541 7.655861 6.717003 4.858228 2.608503 4.033157 1.100459 3.192562 5.224395 6.147428 3.769095 8.315720 8.232309 7.650598 5.962701 7.288659 7.496077 5.928162 1.787436 0.000000 5.274978 3.603790 5.676685 5.460448 2.914188 4.246365 4.352661 2.182614 3.021038 6.643239 6.180376 4.893441 3.258071 4.497074 1.107023 4.168253 6.308116 4.880940 2.421391 7.450873 7.138901 6.487358 5.663512 6.648389 7.070564 5.966072 1.781497 1.789971 0.000000 6.296106 2.135288 3.866548 7.249305 4.499719 5.018252 6.753904 3.357800 5.539205 8.339046 8.006448 4.635474 2.728815 3.555466 3.508800 1.107069 4.516532 7.597087 5.524432 8.804433 9.180205 8.061028 7.448372 8.835228 8.535631 5.448004 4.577265 3.040360 3.607839 0.000000 6.245079 2.137764 2.518427 7.440379 4.918785 4.978897 7.303644 3.920006 6.233015 8.518730 8.040793 4.116734 2.711825 2.868642 4.578550 1.105291 3.095219 8.282337 6.499518 8.768099 9.465423 8.338531 7.459066 8.997273 8.354901 4.672929 5.550924 4.149108 4.969282 1.810006 0.000000 7.410106 2.070533 3.935456 8.400197 5.599070 6.045366 8.005713 4.296963 6.767256 9.616421 8.903315 5.415988 3.331975 4.073964 4.371970 1.101273 3.988713 8.903885 6.778745 9.997229 10.463175 9.477721 8.185881 9.754063 9.361480 6.144932 5.262419 3.563543 4.787487 1.808173 1.811822 0.000000 5.629130 3.702035 2.130161 6.728738 5.111445 4.614983 7.178741 4.644790 6.503764 7.941870 6.540240 3.496948 3.509101 2.758247 5.754930 4.488367 1.106792 8.252723 7.165146 7.854826 8.817347 8.273807 5.778661 7.519850 6.483578 3.598607 6.142431 5.623683 6.667813 5.394041 4.118462 4.941290 0.000000 6.252545 2.347742 2.140623 7.325098 5.064230 4.984439 7.426755 4.139087 6.469460 8.621201 7.363193 3.990968 2.835379 2.725054 4.928904 2.996696 1.104176 8.470808 6.895717 8.731412 9.491870 8.802783 6.542527 8.300164 7.541859 4.444073 5.473522 4.500488 5.805918 4.028230 2.834516 3.230736 1.810831 0.000000 6.681379 3.852881 2.066308 7.952265 6.093561 5.613634 8.336032 5.433158 7.554776 9.063880 8.012577 4.325443 4.062039 3.333537 6.460422 4.037207 1.100784 9.423728 8.141052 8.971973 10.026399 9.217359 7.332639 9.039821 7.960496 4.342582 7.074308 6.137828 7.244295 5.027737 3.373508 4.316354 1.806679 1.814975 0.000000 C14H18O3 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 0 216.1479999999999 AuxInfo=1/0/N:15,10,11,17,16,9,7,12,8,5,6,14,13,4,3,2,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:35OOOCC3C3C3C3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;s1;;s1s5;s4;s5;s5s7;s4;s4;s6;s2s8;s3s12s13;s8;s2;s3;s7;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9092370 0.2881975 0.2392542 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= 9591 NPrTT= 48616 LenC2= 8737 LenP2D= 28627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.00D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -768.634869624549 -768.731631344955 -0.096761720406 -768.897878291838 -0.166246946883 -768.907230943746 -0.009352651908 -768.918142017988 -0.010911074242 -768.919288766958 -0.001146748970 -768.919343712529 -0.000054945571 -768.919353597863 -0.000009885335 -768.919355233941 -0.000001636077 -768.919358248316 -0.000003014375 -768.919358528117 -0.000000279801 -768.919358508761 0.000000019356 -768.919358629743 -0.000000120982 -768.919358638384 -0.000000008641 -768.919358638650 -0.000000000266 -768.919358638711 -0.000000000061 -768.919358638705 0.000000000006 -768.919358638726 -0.000000000021 -768.919358639 18 7.651235120227e+02 -4.259874937094e+03 1.492713726636e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 939524096 MDV= 712072172 LenX= 712072172 LenY= 712029295 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= 21321 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748240. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.01D-15 1.00D-09 XBig12= 5.60D+02 1.32D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.01D-15 1.00D-09 XBig12= 1.72D+02 1.64D+00. 105 vectors produced by pass 2 Test12= 9.01D-15 1.00D-09 XBig12= 5.98D-01 6.13D-02. 105 vectors produced by pass 3 Test12= 9.01D-15 1.00D-09 XBig12= 2.27D-04 8.61D-04. 62 vectors produced by pass 4 Test12= 9.01D-15 1.00D-09 XBig12= 1.86D-08 1.07D-05. 4 vectors produced by pass 5 Test12= 9.01D-15 1.00D-09 XBig12= 1.54D-12 2.09D-07. 2 vectors produced by pass 6 Test12= 9.01D-15 1.00D-09 XBig12= 1.04D-15 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 488 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.018 -6.567 162.559 0.949 2.213 102.543 447.264 -20.263 309.189 7.312 21.863 166.819 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2441.300S 2017-10-24T12:23:53.000+02:00 -18.77886 -18.77581 -18.77438 -9.97093 -9.95706 -9.95652 -9.94746 -9.93637 -9.93404 -9.91680 -9.90870 -9.90746 -9.90382 -9.89566 -9.88697 -9.88690 -9.88642 -0.95758 -0.95450 -0.93659 -0.77684 -0.74551 -0.70655 -0.69425 -0.65196 -0.63654 -0.62460 -0.61444 -0.60335 -0.55479 -0.54367 -0.52644 -0.47833 -0.46581 -0.45876 -0.43168 -0.41864 -0.41235 -0.40538 -0.39437 -0.39301 -0.38321 -0.37503 -0.37188 -0.36919 -0.36589 -0.35739 -0.34746 -0.34246 -0.33632 -0.33134 -0.32186 -0.31286 -0.31169 -0.29445 -0.29171 -0.27498 -0.25559 -0.25062 -0.22495 -0.21396 -0.19500 -0.17131 -0.06140 -0.02271 0.01196 0.03933 0.05520 0.06309 0.09336 0.09821 0.10612 0.11279 0.11725 0.12432 0.13169 0.13267 0.13570 0.13809 0.14885 0.15533 0.16153 0.16574 0.16685 0.17209 0.17665 0.18016 0.18139 0.18469 0.18913 0.19071 0.20097 0.20496 0.21565 0.21716 0.22248 0.23229 0.23564 0.25033 0.25417 0.26386 0.27164 0.28507 0.29264 0.29445 0.29829 0.30840 0.31772 0.32506 0.33555 0.33576 0.34299 0.34986 0.35539 0.36457 0.37481 0.38187 0.38573 0.39371 0.39900 0.40407 0.41121 0.41982 0.42766 0.43133 0.43901 0.45797 0.47154 0.48586 0.49092 0.49931 0.51088 0.53489 0.54558 0.56380 0.58344 0.58541 0.59710 0.61382 0.62729 0.64376 0.68012 0.70326 0.71406 0.75362 0.77635 0.80675 0.83305 0.84701 0.86197 0.88527 0.88960 0.90012 0.91811 0.93212 0.95109 0.96002 0.96306 0.97471 0.97935 0.98873 1.01658 1.04683 1.06687 1.07356 1.08862 1.09198 1.09772 1.11331 1.11743 1.12388 1.14008 1.14409 1.15228 1.16007 1.17549 1.18393 1.18634 1.20358 1.22157 1.25227 1.28631 1.29025 1.35337 1.38335 1.44085 1.73200 1.74610 1.83469 22.29961 22.48775 22.52220 22.53780 22.54442 22.59136 22.60112 22.63517 22.64304 22.64369 22.68729 22.73668 22.74946 22.82462 41.55636 41.56369 41.60145 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 35 O O O C 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 -0.288223 -0.303569 -0.298850 0.235076 0.263271 0.153061 -0.234967 0.238709 -0.317769 -0.717446 -0.697909 -0.601119 -0.034069 0.267203 -0.844352 -0.528111 -0.528360 0.228140 0.244522 0.233900 0.200956 0.239001 0.239234 0.213514 0.230164 0.275378 0.233414 0.273242 0.223404 0.219687 0.251906 0.226116 0.220216 0.258318 0.226316 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 17 O O O C C C C C C C C C C C C C C -0.288223 -0.303569 -0.298850 0.235076 0.263271 0.153061 -0.006827 0.238709 -0.073247 -0.043590 -0.014998 -0.325741 -0.034069 0.267203 -0.114292 0.169597 0.176490 0.00000 -1.62984960e-01 5.50204614e-01 3.31610299e-01 2.49018360e+02 -6.56748587e+00 1.62559435e+02 9.49378457e-01 2.21336629e+00 1.02542682e+02 -12.9854 -7.3775 -4.5831 0.0002 0.0004 0.0006 41.6911 58.4271 82.2635 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.4279 58.4130 82.2622 94.6007 105.6999 149.4747 162.3502 164.5283 168.8293 198.0133 204.4383 209.7001 226.6023 241.6972 262.4264 274.3275 294.7699 327.1176 346.9891 360.0117 394.5773 418.2558 430.4606 465.6335 508.3458 544.9827 552.0051 574.7277 594.6310 647.6608 679.8530 715.5148 742.7000 767.0689 775.9882 835.9969 861.4254 870.2292 909.1155 917.2369 939.3447 951.4429 960.9321 995.0386 1010.8730 1042.2113 1051.6872 1087.8667 1110.2580 1112.7866 1113.5882 1149.9934 1155.6849 1166.3921 1178.1696 1209.8508 1223.8979 1250.2917 1307.9269 1357.2918 1367.8397 1372.0156 1391.3571 1392.3098 1403.2470 1421.7180 1440.4439 1449.7125 1453.3490 1456.7207 1458.8634 1459.7704 1469.2362 1476.0586 1478.4386 1482.9192 1486.3314 1490.8274 1557.7795 1603.1536 1640.3106 2966.3998 2972.0579 2977.6532 2982.0331 2994.0355 3051.7131 3063.2477 3071.4293 3081.5829 3091.3161 3094.3408 3105.3009 3110.2106 3113.3582 3120.2038 3123.5823 3152.7810 3181.9525 3.4124 3.0893 3.6765 2.7374 3.0675 2.7092 1.1927 1.0759 1.0639 1.0417 3.0009 2.5186 4.2238 1.2030 3.1105 3.1691 3.8632 3.6478 3.9822 3.4747 3.7538 3.9804 4.5199 4.6892 4.4988 4.5152 3.3615 4.5436 6.4946 4.8898 3.2265 5.8157 2.6139 4.0617 2.6420 4.1405 2.7047 1.6315 5.6713 1.5864 1.8058 4.4687 1.3086 1.3127 5.6588 1.4981 2.0628 3.9648 1.3929 1.3588 1.3281 1.3827 1.4124 1.9340 1.8592 2.5654 2.3380 2.5873 7.0158 5.6133 1.6069 1.5264 1.2856 1.2125 2.1362 1.2901 1.5269 1.0990 1.6929 1.0619 1.0507 1.1213 1.1799 1.1630 1.1560 1.0707 1.0526 1.0487 9.9956 7.4008 7.6129 1.0308 1.0315 1.0394 1.0345 1.0355 1.0967 1.1037 1.1026 1.0995 1.1010 1.0993 1.1007 1.0966 1.1027 1.1033 1.0854 1.0988 1.0925 0.0035 0.0062 0.0147 0.0144 0.0202 0.0357 0.0185 0.0172 0.0179 0.0241 0.0739 0.0653 0.1278 0.0414 0.1262 0.1405 0.1978 0.2300 0.2825 0.2653 0.3443 0.4103 0.4935 0.5990 0.6850 0.7901 0.6035 0.8843 1.3530 1.2085 0.8787 1.7543 0.8495 1.4081 0.9373 1.7050 1.1825 0.7280 2.7617 0.7864 0.9388 2.3834 0.7119 0.7658 3.4070 0.9587 1.3442 2.7645 1.0116 0.9913 0.9703 1.0774 1.1114 1.5502 1.5205 2.2124 2.0634 2.3829 7.0713 6.0928 1.7714 1.6929 1.4664 1.3849 2.4783 1.5364 1.8666 1.3609 2.1067 1.3276 1.3176 1.4078 1.5006 1.4929 1.4888 1.3873 1.3701 1.3733 14.2913 11.2067 12.0685 5.3441 5.3681 5.4297 5.4201 5.4690 6.0179 6.1017 6.1286 6.1517 6.1991 6.2016 6.2534 6.2498 6.2973 6.3285 6.2395 6.4350 6.5172 1.1380 3.3108 1.1373 4.4676 5.6685 4.5461 1.2114 0.2242 0.3250 0.1030 1.4172 1.6241 5.1240 0.6297 1.4976 1.0976 9.7393 7.0270 2.3010 2.8356 0.5130 6.3384 10.0926 2.5837 1.7951 2.6574 2.5739 2.2082 3.3618 3.8171 20.9621 4.1124 13.5100 6.5604 25.1466 7.3479 12.6425 23.9647 27.3202 1.1061 4.1617 91.6788 2.2825 0.3305 47.5556 1.3516 146.3840 40.6496 98.8707 26.5853 8.8739 6.1715 11.8458 21.9112 75.5812 28.1589 13.3580 63.2655 74.0746 28.5799 23.8146 20.9012 22.3279 20.7481 24.8240 0.5160 52.7376 9.3678 6.7184 15.0327 1.9077 0.5824 4.7957 27.6993 44.0595 19.5477 23.7477 14.2518 31.4723 85.7626 27.1678 77.8969 85.0995 27.0628 17.5461 25.4146 18.3237 29.0378 25.5808 10.1421 23.4941 26.9452 27.5104 8.8541 27.2395 25.1292 1.5186 24.0325 0.3024 8 8 8 6 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 -0.01 0.02 -0.09 -0.03 -0.01 0.09 0.00 0.02 -0.04 0.03 -0.01 0.03 -0.01 0.01 -0.07 -0.01 0.01 -0.09 -0.01 0.00 -0.07 -0.02 0.01 -0.03 -0.01 0.01 -0.10 -0.06 -0.08 0.19 0.22 0.06 0.07 0.00 0.02 -0.10 -0.02 0.00 0.00 -0.01 0.01 -0.05 -0.03 0.00 0.01 0.06 0.01 0.15 -0.10 -0.06 0.02 -0.02 -0.01 -0.10 -0.02 0.01 -0.16 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