Gaussian 09 GINC-KIMIK2080 CBGUSER 000254447 EM64L-G09RevD.01 14-Feb-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:12,13,7,8,16,15,14,9,11,5,6,10,4,2,3,1/E:(1,2)(3,4)/CRV:8.3,9.3,12.3,14.1/rA:38OO1OCCCCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s3s14;s3;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2180.inp" -scrdir="/scratch/" chk=000254447.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 000254447 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 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 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 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 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 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 R37 R38 1 1 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 10 14 10 15 16 5 6 7 8 6 9 17 10 18 19 20 21 22 23 24 11 25 12 13 26 27 28 29 30 31 15 32 33 34 35 36 37 38 1.3839 1.4538 1.2117 1.4482 1.4384 1.5291 1.549 1.5086 1.5097 1.5355 1.4788 1.1045 1.4767 1.1021 1.1033 1.0964 1.0969 1.0974 1.0984 1.0971 1.3432 1.0895 1.4976 1.4965 1.0988 1.0989 1.0976 1.0998 1.0964 1.0994 1.5297 1.1079 1.1028 1.1043 1.1036 1.094 1.0974 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 10 15 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 19 19 20 4 4 4 22 22 23 5 5 11 1 1 2 9 9 12 11 11 11 26 26 27 11 11 11 29 29 30 1 1 1 15 15 32 3 3 3 14 14 34 3 3 3 36 36 37 1 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 16 7 8 7 8 8 9 17 9 17 17 10 18 10 18 18 19 20 21 20 21 21 22 23 24 23 24 24 11 25 25 2 6 6 12 13 13 26 27 28 27 28 28 29 30 31 30 31 31 15 32 33 32 33 33 14 34 35 34 35 35 36 37 38 37 38 38 117.7718 113.3415 118.1606 119.9151 119.0517 116.4576 113.4133 122.2544 116.8043 119.3179 116.2354 112.3796 121.097 117.096 118.9148 118.2002 112.5451 112.4535 111.1363 111.5136 107.0771 106.7288 107.6543 111.0868 112.3291 111.189 106.7834 107.717 107.4931 123.7026 114.9254 121.3571 120.9702 108.4243 130.6053 121.4211 123.067 115.5088 111.0188 111.1877 112.9096 107.2765 107.1269 107.0346 110.525 112.6404 111.8684 107.2884 106.9783 107.2524 109.5089 102.1349 109.3746 111.7778 112.7496 110.7529 102.8905 109.2793 110.3726 111.6951 112.4194 109.9598 110.6906 102.4564 110.6647 110.6954 111.305 110.7113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 10 16 16 16 15 15 15 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 17 17 4 4 6 6 17 17 4 4 5 5 18 18 5 5 25 25 9 9 9 13 13 13 9 9 9 12 12 12 1 1 1 32 32 32 33 33 33 1 1 1 1 1 3 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 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 10 10 14 14 14 15 15 15 16 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 2 6 15 32 33 14 34 35 36 37 38 9 17 9 17 10 18 10 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 18 10 18 11 25 11 25 11 25 1 2 1 2 1 2 12 13 12 13 26 27 28 26 27 28 29 30 31 29 30 31 3 34 35 3 34 35 3 34 35 -1.9245 177.9543 75.6395 -165.7547 -48.38 172.8209 -68.3757 52.6662 -62.056 179.8901 61.8296 -142.9165 2.4944 2.9771 148.388 -0.1239 144.1248 -141.7682 2.4805 -37.4874 82.5411 -157.3339 31.7504 151.7789 -88.0961 174.4931 -65.4784 54.6466 -93.3903 26.1437 146.657 -162.2242 -42.6902 77.8231 54.0136 173.5477 -65.9391 136.1994 -6.285 -3.5819 -146.0664 82.8929 -98.4923 154.9026 -26.4825 -63.8798 114.735 140.8382 -39.2987 -149.3577 30.5054 -4.8857 174.9774 178.6208 -0.6998 0.0918 -179.2288 114.256 -126.3928 -6.0675 -66.3748 52.9764 173.3017 84.2167 -155.7851 -34.8771 -95.141 24.8572 145.7653 147.4519 30.3496 -93.8142 35.0125 -82.0898 153.7463 -90.5288 152.3689 28.205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 228 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 38 38 38 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= 9870 NPrTT= 49230 LenC2= 8584 LenP2D= 27439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.42D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00124 0.00188 0.00334 0.00581 0.00703 0.00840 0.00967 0.01014 0.01182 0.01430 0.01798 0.01904 0.02000 0.02095 0.02393 0.02700 0.02974 0.03642 0.04141 0.05054 0.05376 0.05555 0.05601 0.05658 0.05735 0.05827 0.05861 0.05986 0.06891 0.07111 0.07292 0.07484 0.09119 0.10042 0.10091 0.10508 0.10733 0.11407 0.11772 0.12730 0.13584 0.15438 0.15552 0.15947 0.15997 0.16000 0.16003 0.16007 0.16010 0.16015 0.16034 0.16039 0.16107 0.16127 0.16164 0.16183 0.16270 0.16490 0.18026 0.18369 0.21967 0.22049 0.23056 0.23484 0.24358 0.25020 0.25186 0.25714 0.27109 0.28121 0.29160 0.29646 0.30189 0.31294 0.31640 0.32697 0.32875 0.32940 0.33175 0.33287 0.33354 0.33378 0.33473 0.33499 0.33701 0.33812 0.33842 0.33882 0.33965 0.33967 0.33993 0.34019 0.34030 0.34087 0.34106 0.34325 0.34370 0.34589 0.34838 0.35115 0.35469 0.38130 0.39558 0.41955 0.47820 0.58579 0.91342 RFO step: Lambda=-6.21160561D-08. 1 2 0.00102283 0.00000081 0.00000057 0.00000007 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 R37 R38 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 A68 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 2.66089 2.81206 2.37875 2.76800 2.76107 2.90423 2.95440 2.88581 2.88885 2.96836 2.80668 2.07147 2.79588 2.06639 2.08310 2.09087 2.09166 2.09112 2.08550 2.08984 2.58362 2.07872 2.87238 2.86913 2.09480 2.09489 2.08610 2.09416 2.09451 2.08149 2.89684 2.07973 2.08411 2.10189 2.09807 2.09917 2.08105 2.09996 2.02806 1.95841 2.05561 2.09072 2.08594 2.01629 1.98318 2.16465 1.97292 2.09443 1.94525 2.02416 2.13770 2.01876 2.06012 2.04212 1.99026 1.95066 1.91565 1.93272 1.89470 1.88651 1.88180 1.92495 1.96978 1.92281 1.88131 1.88384 1.87839 2.21175 2.02426 2.04717 2.13861 1.92448 2.21999 2.10473 2.17814 2.00032 1.93840 1.93683 1.95430 1.85869 1.88617 1.88576 1.92692 1.92978 1.98125 1.85822 1.87958 1.88309 1.92349 1.83031 1.91678 1.92781 1.92982 1.93339 1.84231 1.93190 1.93570 1.92213 1.92784 1.90361 1.94520 1.85513 1.94590 1.90933 1.89841 1.90919 -0.01683 3.11027 1.47378 -2.73450 -0.65641 3.10321 -1.10053 1.01491 -1.05603 -3.13500 1.06899 -2.47496 0.13391 0.06341 2.67228 -0.03376 2.53724 -2.50036 0.07064 -0.61309 1.49005 -2.71749 0.61726 2.72040 -1.48714 3.09584 -1.08421 0.99144 -1.44415 0.66115 2.76120 -2.65940 -0.55410 1.54595 1.11765 -3.06024 -0.96019 2.31463 -0.16580 -0.13551 -2.61595 2.65477 -0.48895 -2.36067 0.77880 0.05989 -3.08382 2.42149 -0.73544 -2.65723 0.46903 -0.15790 2.96836 -3.13724 0.00481 0.00649 -3.13463 2.11672 -2.10245 0.00632 -1.02529 1.03873 -3.13569 2.12674 -2.10467 0.01436 -1.01441 1.03736 -3.12679 2.97204 0.88613 -1.21766 0.95771 -1.12821 3.05119 -1.18868 3.00859 0.90480 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00005 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00003 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00007 -0.00003 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0.00026 0.00045 0.00017 0.00035 -0.00114 -0.00117 -0.00111 -0.00119 -0.00122 -0.00116 -0.00108 -0.00111 -0.00105 0.00022 0.00028 0.00023 0.00005 0.00011 0.00006 0.00003 0.00009 0.00004 -0.00040 -0.00019 -0.00057 -0.00036 -0.00154 -0.00146 -0.00162 -0.00153 -0.00150 -0.00142 0.00054 0.00043 0.00071 0.00060 0.00041 0.00030 0.00052 0.00003 0.00044 -0.00005 -0.00089 -0.00090 -0.00090 -0.00045 -0.00046 -0.00046 0.00099 0.00115 0.00120 0.00053 0.00069 0.00074 0.00052 0.00045 0.00050 0.00054 0.00047 0.00052 0.00044 0.00037 0.00042 -0.00001 0.00006 0.00001 -0.00001 -0.00004 -0.00004 -0.00009 0.00007 -0.00005 0.00025 -0.00013 0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00002 -0.00002 0.00000 0.00004 0.00000 0.00001 0.00005 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00018 -0.00007 -0.00018 0.00015 0.00000 0.00003 -0.00004 -0.00005 0.00011 0.00017 -0.00021 0.00000 0.00018 -0.00004 0.00003 -0.00019 0.00001 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0.00022 -0.00094 -0.00087 -0.00091 0.00148 0.00152 0.00155 -0.00016 -0.00015 -0.00014 0.00018 0.00037 -0.00005 0.00014 0.00035 0.00083 0.00031 0.00078 -0.00155 -0.00161 -0.00151 -0.00152 -0.00158 -0.00148 -0.00143 -0.00149 -0.00139 0.00051 0.00055 0.00048 0.00013 0.00018 0.00010 0.00014 0.00019 0.00011 -0.00045 -0.00002 -0.00055 -0.00012 0.00006 0.00005 -0.00005 -0.00006 -0.00007 -0.00008 0.00116 0.00100 0.00135 0.00119 0.00076 0.00060 0.00047 0.00061 0.00048 0.00062 -0.00163 -0.00161 -0.00148 -0.00176 -0.00174 -0.00161 0.00027 0.00027 0.00048 0.00040 0.00040 0.00062 0.00063 0.00060 0.00058 0.00062 0.00060 0.00057 0.00062 0.00060 0.00057 2.66090 2.81218 2.37872 2.76793 2.76101 2.90426 2.95418 2.88586 2.88876 2.96877 2.80646 2.07147 2.79583 2.06641 2.08312 2.09088 2.09165 2.09110 2.08552 2.08985 2.58363 2.07877 2.87232 2.86919 2.09482 2.09488 2.08612 2.09418 2.09449 2.08150 2.89683 2.07972 2.08412 2.10190 2.09806 2.09918 2.08106 2.09996 2.02815 1.95839 2.05520 2.09099 2.08583 2.01642 1.98319 2.16473 1.97280 2.09459 1.94502 2.02428 2.13815 2.01856 2.06027 2.04168 1.99028 1.95063 1.91574 1.93273 1.89462 1.88649 1.88182 1.92500 1.96982 1.92284 1.88130 1.88383 1.87829 2.21173 2.02421 2.04725 2.13866 1.92444 2.21998 2.10480 2.17803 2.00036 1.93830 1.93697 1.95435 1.85868 1.88608 1.88575 1.92686 1.92987 1.98118 1.85821 1.87949 1.88324 1.92354 1.83026 1.91677 1.92787 1.92977 1.93338 1.84229 1.93191 1.93569 1.92217 1.92780 1.90364 1.94524 1.85512 1.94588 1.90931 1.89841 1.90919 -0.01647 3.11049 1.47284 -2.73537 -0.65732 3.10469 -1.09901 1.01646 -1.05619 -3.13516 1.06885 -2.47477 0.13428 0.06336 2.67242 -0.03340 2.53807 -2.50006 0.07142 -0.61464 1.48844 -2.71900 0.61574 2.71882 -1.48863 3.09441 -1.08570 0.99005 -1.44364 0.66171 2.76168 -2.65927 -0.55393 1.54605 1.11779 -3.06005 -0.96008 2.31419 -0.16582 -0.13606 -2.61607 2.65482 -0.48890 -2.36072 0.77874 0.05982 -3.08390 2.42265 -0.73444 -2.65589 0.47022 -0.15714 2.96896 -3.13678 0.00542 0.00697 -3.13401 2.11510 -2.10406 0.00484 -1.02704 1.03699 -3.13730 2.12701 -2.10441 0.01484 -1.01401 1.03776 -3.12617 2.97267 0.88673 -1.21708 0.95833 -1.12761 3.05176 -1.18806 3.00919 0.90537 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000011 0.003874 0.001023 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.878122e-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 R37 R38 1 1 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 10 14 10 15 16 5 6 7 8 6 9 17 10 18 19 20 21 22 23 24 11 25 12 13 26 27 28 29 30 31 15 32 33 34 35 36 37 38 1.4081 1.4881 1.2588 1.4648 1.4611 1.5369 1.5634 1.5271 1.5287 1.5708 1.4852 1.0962 1.4795 1.0935 1.1023 1.1064 1.1069 1.1066 1.1036 1.1059 1.3672 1.1 1.52 1.5183 1.1085 1.1086 1.1039 1.1082 1.1084 1.1015 1.5329 1.1005 1.1029 1.1123 1.1103 1.1108 1.1012 1.1112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 10 15 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 19 19 20 4 4 4 22 22 23 5 5 11 1 1 2 9 9 12 11 11 11 26 26 27 11 11 11 29 29 30 1 1 1 15 15 32 3 3 3 14 14 34 3 3 3 36 36 37 1 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 16 7 8 7 8 8 9 17 9 17 17 10 18 10 18 18 19 20 21 20 21 21 22 23 24 23 24 24 11 25 25 2 6 6 12 13 13 26 27 28 27 28 28 29 30 31 30 31 31 15 32 33 32 33 33 14 34 35 34 35 35 36 37 38 37 38 38 116.1992 112.2084 117.7781 119.7892 119.5158 115.5251 113.6277 124.0254 113.0403 120.0017 111.4546 115.9758 122.4814 115.6666 118.0363 117.0051 114.0338 111.7649 109.7587 110.7366 108.5581 108.0888 107.8192 110.2916 112.8599 110.1687 107.791 107.9361 107.6237 126.7242 115.9816 117.2941 122.5334 110.2647 127.1959 120.592 124.7984 114.6096 111.062 110.9722 111.9729 106.4953 108.0697 108.0458 110.4045 110.5682 113.5174 106.4683 107.692 107.8932 110.2079 104.869 109.8232 110.4554 110.5703 110.775 105.5567 110.6894 110.9072 110.1297 110.4572 109.0691 111.4515 106.2913 111.492 109.3967 108.7706 109.3883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 10 10 10 16 16 16 15 15 15 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 17 17 4 4 6 6 17 17 4 4 5 5 18 18 5 5 25 25 9 9 9 13 13 13 9 9 9 12 12 12 1 1 1 32 32 32 33 33 1 1 1 1 1 3 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 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 10 10 14 14 14 15 15 15 16 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 2 6 15 32 33 14 34 35 36 37 38 9 17 9 17 10 18 10 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 18 10 18 11 25 11 25 11 25 1 2 1 2 1 2 12 13 12 13 26 27 28 26 27 28 29 30 31 29 30 31 3 34 35 3 34 35 3 34 -0.9644 178.2056 84.4412 -156.6753 -37.6098 177.8009 -63.0558 58.1499 -60.506 -179.6225 61.2486 -141.8045 7.6727 3.6331 153.1103 -1.9341 145.3733 -143.2602 4.0471 -35.1274 85.3734 -155.7008 35.3664 155.8672 -85.207 177.3787 -62.1205 56.8053 -82.7435 37.8812 158.2053 -152.3724 -31.7477 88.5763 64.0366 -175.3387 -55.0146 132.6188 -9.4999 -7.7643 -149.883 152.1069 -28.0145 -135.2566 44.622 3.4315 -176.6899 138.7411 -42.1374 -152.2482 26.8733 -9.0471 170.0744 -179.7508 0.2759 0.3721 -179.6013 121.2793 -120.4613 0.3623 -58.7447 59.5146 -179.6618 121.8535 -120.5889 0.8228 -58.1213 59.4363 -179.152 170.2855 50.7715 -69.7669 54.8726 -64.6414 174.8202 -68.1063 172.3797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 204.13729999999993 AuxInfo=1/0/N:12,13,7,8,16,15,14,9,11,5,6,10,4,2,3,1/E:(1,2)(3,4)/CRV:8.3,9.3,12.3,14.1/rA:38OO1OCCCCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s3s14;s3;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.260400 0.000000 3.549611 4.418647 0.000000 3.681086 3.180194 6.710663 0.000000 3.691094 3.093354 7.017042 1.529093 0.000000 2.321173 2.445034 5.687783 1.548956 1.535450 0.000000 4.228552 3.065488 6.644814 1.508644 2.606061 2.635297 0.000000 4.625256 4.594041 7.614494 1.509738 2.630596 2.600454 2.522978 0.000000 4.659876 4.449538 8.155547 2.634104 1.478797 2.601555 3.894828 3.072494 0.000000 1.383936 1.211714 4.429126 2.634923 2.594417 1.476730 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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 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13234 0.85931 0.94697 0.88753 1.03214 1.21668 1.19453 0.21036 0.42625 0.36064 1.13242 0.85924 0.96998 0.83640 1.25794 1.06875 1.09416 0.41155 0.38720 0.21681 1.13235 0.85941 0.94416 0.89487 0.94691 1.18873 1.29252 0.15059 0.40807 0.45954 1.17430 0.81408 0.73982 0.42173 0.87425 0.82729 0.89423 0.08678 -0.08661 -0.07331 1.17422 0.81414 0.73422 0.55233 0.85361 0.88980 0.91986 0.05728 0.08704 0.14267 1.17416 0.81408 0.72660 0.61259 0.85042 0.91200 0.92247 0.06696 0.13489 0.21095 1.17418 0.81427 0.72325 0.71107 0.92285 0.92121 0.89469 0.21472 0.21207 0.18370 1.17421 0.81426 0.72654 0.70892 0.91809 0.91014 0.90334 0.20913 0.19839 0.19513 1.17436 0.81400 0.74886 0.50260 0.91121 0.83930 0.87667 0.03811 0.24044 0.23361 1.17455 0.81388 0.80564 0.22003 0.87950 0.75729 0.84538 0.05766 0.14168 0.06350 1.17442 0.81406 0.75774 0.33508 0.92714 0.80058 0.84273 -0.06802 0.03618 -0.05966 1.17419 0.81429 0.72635 0.72532 0.90813 0.91808 0.91491 0.20302 0.22774 0.21669 1.17417 0.81426 0.72412 0.73517 0.93302 0.91342 0.90134 0.23553 0.21071 0.18528 1.17441 0.81411 0.75338 0.61007 0.72122 0.90011 0.97097 0.05366 0.11661 0.19311 1.17441 0.81419 0.75126 0.59633 0.73428 0.90795 0.95525 0.00774 0.12447 0.19998 1.17433 0.81432 0.75220 0.64789 0.82416 0.88659 0.94194 0.12685 0.15151 0.18176 0.50848 0.22986 0.50772 0.22426 0.50639 0.22533 0.51392 0.27269 0.51335 0.27625 0.51283 0.27208 0.51265 0.25192 0.51312 0.26504 0.52012 0.24493 0.51161 0.26294 0.51151 0.26543 0.51416 0.25228 0.50919 0.25655 0.51364 0.26081 0.51255 0.24376 0.50894 0.24980 0.51257 0.25643 0.51561 0.27941 0.51568 0.25788 0.51902 0.27473 0.51567 0.25166 0.51947 0.27712 1.1297 1.7818 -0.1995 2.1192 -84.3546 -96.5098 -100.9081 -5.5039 -2.3664 0.6385 9.5695 -2.5856 -6.9839 -5.5039 -2.3664 0.6385 -17.7848 -32.2288 8.3675 1.5154 25.3649 29.6013 13.4108 -11.9647 1.9181 3.8801 -6474.0985 -796.6594 -500.7077 -321.6091 -100.5905 -113.6173 -62.9474 1.1862 -59.1564 -1339.7399 -1285.6693 -213.4409 -28.9292 6.8845 -49.7744 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 0 0 0 204.13729999999993 AuxInfo=1/0/N:12,13,7,8,16,15,14,9,11,5,6,10,4,2,3,1/E:(1,2)(3,4)/CRV:8.3,9.3,12.3,14.1/rA:38OO1OCCCCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s3s14;s3;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339586 0.000000 3.711956 4.415143 0.000000 3.739186 3.204757 6.865844 0.000000 3.772073 3.053015 7.118805 1.536854 0.000000 2.369558 2.454645 5.850311 1.563402 1.570787 0.000000 4.294917 3.130626 6.724891 1.527103 2.623268 2.669966 0.000000 4.682521 4.647351 7.874080 1.528716 2.652040 2.615518 2.557405 0.000000 4.751479 4.391632 8.303617 2.668766 1.485230 2.646957 3.929255 3.129926 0.000000 1.408084 1.258780 4.509486 2.667877 2.615542 1.479518 3.111643 3.914141 3.832448 0.000000 5.722488 5.153238 9.167729 3.910672 2.550211 3.834822 4.983493 4.428171 1.367195 4.793161 0.000000 6.897529 6.601188 10.443788 5.141514 3.926630 5.068718 6.321435 5.320308 2.508950 6.125182 1.519999 0.000000 6.102548 5.055876 9.197964 4.578229 3.122288 4.468358 5.305098 5.434218 2.558055 5.053010 1.518278 2.556881 0.000000 1.488077 2.755745 2.387429 5.028564 5.017939 3.749292 5.292622 6.075391 6.056974 2.459111 6.895067 8.108782 7.043880 0.000000 2.477946 3.283814 1.464762 5.437387 5.794811 4.473713 5.352604 6.412379 7.009136 3.206137 7.966100 9.251530 8.116242 1.532940 0.000000 4.894876 5.375142 1.461096 7.661490 8.117767 6.853999 7.295956 8.601957 9.393152 5.565042 10.320986 11.641938 10.345349 3.728126 2.428617 0.000000 4.003563 2.649618 6.998324 2.209568 1.096174 2.220035 2.703894 3.548584 2.198560 2.686954 2.785762 4.294793 2.776917 5.012085 5.769672 7.982072 0.000000 2.440729 3.345061 6.095717 2.262937 2.285376 1.093488 3.559998 2.725636 2.833297 2.168525 4.054349 5.041649 4.943895 3.924318 4.745150 7.150383 3.130787 0.000000 4.061237 2.377856 6.175327 2.189876 2.766504 2.819627 1.102330 3.517009 4.200927 2.775988 5.090581 6.541493 5.121315 4.830635 4.903344 6.770423 2.439042 3.860767 0.000000 5.370674 4.062314 7.774492 2.167639 3.091204 3.557706 1.106440 2.828664 4.173167 4.139793 5.088946 6.354468 5.361755 6.373535 6.426387 8.290198 3.100080 4.405165 1.793236 0.000000 4.367966 3.540520 6.434320 2.180399 3.525724 3.149473 1.106856 2.802707 4.811224 3.433625 5.963384 7.253538 6.369830 5.281794 5.060274 6.833026 3.715412 3.878472 1.788277 1.788539 0.000000 5.699806 5.369323 8.835298 2.175960 3.109252 3.514323 2.852446 1.106575 3.379265 4.798978 4.502480 5.290397 5.477688 7.066342 7.376610 9.517343 3.881953 3.729953 3.863922 2.676479 3.202696 0.000000 4.731115 5.085737 8.159494 2.205834 2.841770 2.739943 3.525614 1.103598 2.870280 4.166364 4.162101 4.824587 5.385632 6.200710 6.720385 9.000265 3.895714 2.442007 4.373023 3.857382 3.805179 1.785697 0.000000 4.765907 4.945286 7.647164 2.173882 3.546203 3.109774 2.780355 1.105894 4.179425 4.187521 5.504272 6.394264 6.477224 6.084626 6.188853 8.231875 4.370405 3.136623 3.789637 3.144986 2.568616 1.789200 1.783243 0.000000 4.995007 5.060831 8.661451 2.892879 2.201679 2.913767 4.324476 2.814998 1.100012 4.284168 2.111523 2.665800 3.527682 6.405696 7.325134 9.734221 3.143804 2.728281 4.807002 4.575336 5.045799 3.096281 2.210254 3.823750 0.000000 7.833449 7.316448 11.333821 5.732706 4.584189 5.885888 6.771153 5.861839 3.248589 6.951512 2.179515 1.108521 2.828341 9.036309 10.126520 12.493904 4.837183 5.960375 7.004705 6.629692 7.744966 5.632216 5.468542 6.955710 3.451252 0.000000 7.131428 6.952509 10.597191 5.909531 4.581318 5.584650 7.109486 6.195733 3.243036 6.486066 2.178419 1.108568 2.832792 8.239739 9.500179 11.870461 4.859796 5.492751 7.221809 7.238750 8.040548 6.279724 5.640649 7.242875 3.439684 1.776397 0.000000 6.928366 6.926310 10.586066 5.107313 4.117394 5.066293 6.418989 4.988233 2.633312 6.275020 2.187398 1.103919 3.515746 8.237732 9.343294 11.765008 4.728329 4.841358 6.796789 6.478625 7.247224 4.972825 4.319284 6.008876 2.314183 1.790695 1.790462 0.000000 6.352505 5.464407 9.344006 5.416381 3.895430 5.036951 6.198452 6.301851 3.283086 5.460945 2.169437 2.812824 1.108184 7.171911 8.374512 10.572741 3.545170 5.409840 5.927514 6.358952 7.233819 6.445657 6.147299 7.324896 4.165666 3.168965 2.636020 3.827961 0.000000 7.112400 5.899843 10.150806 5.202713 3.881219 5.349911 5.785077 5.955836 3.278401 5.986218 2.171652 2.825434 1.108370 8.055242 9.057253 11.245834 3.495610 5.866952 5.638460 5.634924 6.880795 5.800122 5.974319 7.021552 4.166361 2.644925 3.195253 3.835035 1.775655 0.000000 5.524467 4.167405 8.392990 4.125680 2.730585 4.012585 4.620826 5.227865 2.740405 4.368667 2.202965 3.526061 1.101479 6.358710 7.337018 9.484820 2.043808 4.688796 4.264677 4.739731 5.687611 5.343748 5.363321 6.192374 3.828747 3.849841 3.845691 4.372975 1.784162 1.786598 0.000000 2.065448 3.770007 2.591895 5.800921 5.720552 4.407283 6.235396 6.711844 6.585394 3.304269 7.388160 8.473646 7.617680 1.100546 2.177222 3.989868 5.815049 4.336259 5.851598 7.322924 6.208569 7.750290 6.683044 6.706408 6.831711 9.464247 8.501673 8.540674 7.634145 8.675437 7.037111 0.000000 2.131613 2.465194 2.705918 5.257780 5.010080 4.008864 5.425094 6.485272 6.056780 2.600924 6.720509 7.988207 6.636218 1.102866 2.180423 4.051553 4.779979 4.372766 4.774786 6.443432 5.578540 7.395346 6.659707 6.632552 6.575403 8.868261 8.057673 8.262964 6.685568 7.624820 5.881033 1.813435 0.000000 2.664554 3.905255 2.129294 5.427706 5.999086 4.544561 5.422732 6.165537 7.164224 3.538856 8.243591 9.461216 8.579993 2.181887 1.112274 2.728554 6.157926 4.640437 5.188369 6.502355 4.962437 7.169210 6.432707 5.782488 7.321719 10.356906 9.767081 9.425182 8.901267 9.522650 7.870762 2.554029 3.098262 0.000000 2.820763 2.798639 2.130459 5.042913 5.489492 4.330063 4.678571 6.123511 6.832524 3.044411 7.782316 9.157083 7.832722 2.184548 1.110251 2.692293 5.339438 4.831591 4.127534 5.697645 4.372766 6.991128 6.599407 5.909850 7.241860 9.948486 9.491429 9.311900 8.189853 8.692915 6.965542 3.098006 2.479937 1.810170 0.000000 5.138410 5.149863 2.134452 7.459026 7.971134 6.831146 6.885090 8.464460 9.331525 5.537643 10.245744 11.634423 10.183830 4.087048 2.718190 1.110834 7.740029 7.279115 6.294359 7.805782 6.409560 9.297067 8.986564 8.099948 9.744216 12.417486 11.927812 11.810607 10.482737 11.013727 9.257278 4.597876 4.258337 3.133539 2.505828 0.000000 5.747044 6.231390 2.061619 8.682055 9.049351 7.806634 8.331616 9.655514 10.296155 6.470639 11.163349 12.472334 11.120253 4.448382 3.350005 1.101247 8.867573 8.083352 7.752749 9.321147 7.905925 10.579183 10.022957 9.310467 10.663544 13.338092 12.634658 12.627949 11.271003 12.032501 10.255917 4.545983 4.648225 3.708127 3.681404 1.805333 0.000000 5.083407 5.845247 2.135271 7.738355 8.355216 6.992839 7.413410 8.506368 9.608023 5.847977 10.635667 11.914030 10.804798 4.116228 2.724821 1.111249 8.350169 7.181204 7.039624 8.411845 6.818603 9.441228 8.882898 8.011438 9.834251 12.784092 12.191766 11.937934 11.088163 11.713307 9.988531 4.288843 4.678525 2.552662 3.083969 1.806446 1.805579 0.000000 0.9495154 0.1898349 0.1748928 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= 196 196 196 196 196 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 9870 NPrTT= 49230 LenC2= 8567 LenP2D= 27156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.74D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 195 195 195 195 195 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -732.838565451502 -732.895317128123 -0.056751676621 -733.112033940980 -0.216716812857 -732.078871578024 1.033162362956 -733.105686719044 -1.026815141020 -733.224076406898 -0.118389687854 -733.224893850028 -0.000817443131 -733.225198337937 -0.000304487909 -733.225242901940 -0.000044564003 -733.225245724107 -0.000002822167 -733.225338010370 -0.000092286262 -733.225338012056 -0.000000001687 -733.225338229345 -0.000000217289 -733.225338307851 -0.000000078505 -733.225338320644 -0.000000012793 -733.225338321404 -0.000000000760 -733.225338321465 -0.000000000061 -733.225338321470 -0.000000000005 -733.225338321 18 7.304249447060e+02 -3.949632340995e+03 1.366441719709e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 402653184 MDV= 183882758 LenX= 183882758 LenY= 183840701 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.44466037e-01 7.01019381e-01 -7.84706779e-02 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 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 1 1 1 1 0.009963416 -0.001059550 -0.022584524 -0.009672694 -0.002229588 0.069719865 -0.000141699 -0.009940258 -0.004726550 -0.000553995 0.003171864 0.004846886 0.002265160 -0.003199716 0.008376899 -0.002881587 -0.003721273 -0.003966314 -0.007568657 -0.001893856 0.010641437 0.004137323 -0.000981979 -0.008050599 -0.013632133 -0.002914601 -0.007506279 0.013276314 0.002846203 -0.054749695 0.013064405 -0.001965260 -0.004364448 0.004144285 -0.005819615 -0.005575455 -0.002879082 0.008236271 0.007952960 0.000792865 -0.001260397 -0.003318535 -0.007030719 -0.009864137 -0.001791078 -0.005583150 -0.010908888 -0.007276682 -0.006067212 0.005548577 -0.001351259 0.002455446 0.001104991 0.005298924 0.000644808 -0.000837194 -0.000659606 0.006122383 0.003363668 0.001663788 -0.003397386 0.005266506 -0.002852015 0.003735341 0.003267124 0.003502004 0.001382266 -0.002744318 -0.002486051 -0.004647093 0.003846931 -0.001075956 0.003931990 -0.004743988 -0.006006013 0.004615580 0.004572310 -0.001167405 0.004791262 -0.001842070 0.003701691 -0.003006115 -0.002437140 -0.003079706 0.000855498 -0.002475418 0.005529335 0.005521458 0.000493710 -0.001567723 -0.002950759 0.001561870 0.001470049 -0.005573877 0.002963503 0.006866861 -0.002899942 -0.000090575 0.001446182 0.005677236 0.003297289 -0.001622294 0.003468239 0.001270123 0.003173012 -0.002772440 0.003783567 0.010223727 -0.007532214 0.004976415 0.002558455 -0.002054521 0.011358899 -0.001193889 0.069719865 0.009998621 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -733.241589403825 -733.241618038366 -0.000028634540 -733.241618133367 -0.000000095001 -733.241618144395 -0.000000011028 -733.241618179028 -0.000000034632 -733.241618182782 -0.000000003755 -733.241618182952 -0.000000000170 -733.241618183005 -0.000000000053 -733.241618182987 0.000000000018 -733.241618183 9 7.295680596811e+02 -3.909717498395e+03 1.346994902718e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 402653184 MDV= 183882758 LenX= 183882758 LenY= 183840701 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= 20910 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 -18.799035 -18.762939 -18.751655 -10.021764 -9.947125 -9.942197 -9.935788 -9.930838 -9.917166 -9.914676 -9.908763 -9.893669 -9.891590 -9.887343 -9.886968 -9.881643 -0.997308 -0.932333 -0.920292 -0.802942 -0.728924 -0.699566 -0.666490 -0.639247 -0.624191 -0.621235 -0.613414 -0.578941 -0.545630 -0.504752 -0.480092 -0.477295 -0.442038 -0.435432 -0.422809 -0.418347 -0.409291 -0.400948 -0.396611 -0.384113 -0.380928 -0.377608 -0.374639 -0.362664 -0.350668 -0.345540 -0.338531 -0.336891 -0.336139 -0.325971 -0.323849 -0.318920 -0.308860 -0.291660 -0.286284 -0.278493 -0.268539 -0.249174 -0.242865 -0.222392 -0.203957 -0.191810 -0.047433 -0.005118 0.026715 0.082200 0.085486 0.087412 0.092874 0.098237 0.103643 0.108665 0.113978 0.120709 0.123602 0.129039 0.129638 0.136712 0.144883 0.147812 0.150370 0.158081 0.162372 0.171033 0.174366 0.175871 0.178236 0.185736 0.191957 0.194986 0.200118 0.207117 0.209817 0.216214 0.220088 0.224596 0.232222 0.238017 0.239248 0.241191 0.243048 0.247277 0.250147 0.271198 0.284207 0.291542 0.297016 0.306174 0.312395 0.314795 0.328088 0.332574 0.334308 0.339418 0.345815 0.360700 0.363099 0.368951 0.374589 0.385103 0.397314 0.404572 0.413161 0.425770 0.434750 0.444916 0.450552 0.464747 0.475740 0.488853 0.505706 0.515566 0.527701 0.537054 0.546221 0.560862 0.575722 0.614212 0.634922 0.660319 0.675611 0.729071 0.739292 0.745073 0.762863 0.794035 0.815252 0.836157 0.851048 0.861745 0.863085 0.874596 0.905430 0.919543 0.936322 0.946909 0.967436 0.976431 0.987066 1.000286 1.017445 1.038067 1.042251 1.048051 1.061829 1.063528 1.086771 1.100455 1.107342 1.115969 1.121992 1.138895 1.148098 1.162094 1.173372 1.184184 1.196455 1.207886 1.238996 1.278108 1.293034 1.324447 1.375520 1.415240 1.433916 1.671008 1.722265 1.782003 22.350254 22.443293 22.480594 22.526232 22.531155 22.596696 22.604534 22.636537 22.645168 22.657834 22.671070 22.676402 22.772234 41.516718 41.518752 41.577091 29.115841 29.118644 29.117004 15.956961 15.958114 15.958868 15.958993 15.959240 15.954874 15.956091 15.957622 15.955240 15.956509 15.956314 15.956173 15.956201 2.473532 2.497993 2.798326 1.455290 1.460577 1.627609 1.439379 1.569235 1.374454 1.367286 1.552457 1.678598 1.532415 1.469566 1.594234 1.172293 1.267642 1.538405 1.272693 1.225814 1.430542 1.184700 1.670450 1.274653 1.016823 1.205422 1.157525 1.282603 1.155989 1.246967 1.393824 1.009055 1.130179 1.368300 1.198483 1.253794 1.243363 1.932342 1.353783 1.287341 2.125534 2.239069 1.583740 2.397562 2.172668 1.308832 2.131977 1.643955 2.003068 1.193270 1.091338 1.581335 1.299877 1.402832 1.204797 1.238767 1.384710 1.338894 1.244202 1.244708 1.015606 1.437130 1.018875 1.234998 1.406010 1.202966 0.979269 1.278267 1.198380 1.102437 1.234192 1.507423 1.128512 1.194913 1.173461 1.297797 1.109345 1.346642 1.340169 1.499256 1.764931 1.322079 1.378714 1.547421 1.212688 1.403288 1.613768 1.710504 1.499374 1.356272 1.544372 1.374533 1.937014 1.724765 1.573661 1.644864 1.290681 1.471244 1.519427 1.901796 2.032451 2.050352 2.119719 2.029037 2.234940 2.404280 1.882995 1.882876 2.030525 1.985955 2.419166 2.305012 1.805216 2.349224 2.453528 2.013297 2.090790 2.075841 1.983764 2.359548 1.873521 1.849079 2.346225 2.018284 1.907594 2.608458 2.421491 2.517319 2.437178 2.627760 2.663016 2.839948 2.811383 2.972122 2.857577 3.039106 2.887065 2.857074 2.868204 3.074922 3.036626 2.800713 2.937241 2.728175 2.854777 2.673197 2.787023 2.862567 2.588932 2.728755 2.696021 2.627036 2.834712 2.609060 2.581679 2.693072 2.738027 2.814768 2.677950 2.624460 2.755060 2.648980 2.747521 3.026754 2.697814 2.631011 2.896305 2.959135 2.849668 5.183697 5.017466 5.342933 57.417570 57.406290 57.398412 57.398753 57.414641 57.381961 57.390758 57.399225 57.392440 57.397613 57.381670 57.381741 57.396727 105.849273 105.847342 105.839254 7.295680596811D+02 PT5221.300S 2018-02-14T08:05:23.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 H H H H -0.266749 -0.234454 -0.277152 0.327431 -0.225164 -0.425112 -0.772010 -0.758153 -0.379153 0.240893 0.439741 -0.828702 -0.827010 -0.307631 -0.265844 -0.501558 0.261662 0.268027 0.268286 0.213390 0.210399 0.215091 0.235426 0.221841 0.234945 0.225447 0.223057 0.233553 0.234255 0.225550 0.243686 0.241261 0.230998 0.204976 0.226443 0.206257 0.232671 0.203406 0.00000 -9.94220 -9.93579 -9.93084 -9.91717 -9.91468 -9.90876 -9.89367 -9.89159 -9.88734 -9.88697 -9.88164 -0.99731 -0.93233 -0.92029 -0.80294 -0.72892 -0.69957 -0.66649 -0.63925 -0.62419 -0.62123 -0.61341 -0.57894 -0.54563 -0.50475 -0.48009 -0.47729 -0.44204 -0.43543 -0.42281 -0.41835 -0.40929 -0.40095 -0.39661 -0.38411 -0.38093 -0.37761 -0.37464 -0.36266 -0.35067 -0.34554 -0.33853 -0.33689 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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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13242 0.85925 0.95127 0.90565 1.04494 1.18248 1.18130 0.25638 0.38809 0.37433 1.13252 0.85917 0.97283 0.86004 1.23856 1.09575 1.04696 0.43094 0.41001 0.22333 1.13239 0.85940 0.94555 0.90686 0.95746 1.11488 1.33659 0.17297 0.38855 0.46323 1.17435 0.81410 0.73734 0.43229 0.87470 0.80992 0.88843 0.08857 -0.07300 -0.05799 1.17426 0.81407 0.73376 0.58243 0.83794 0.88941 0.91697 0.05365 0.11012 0.15526 1.17421 0.81411 0.72925 0.58635 0.84509 0.89677 0.92429 0.08594 0.12175 0.21272 1.17422 0.81429 0.72366 0.71858 0.91172 0.90666 0.90165 0.20292 0.19840 0.19729 1.17424 0.81429 0.72619 0.70930 0.91883 0.90904 0.88528 0.21819 0.20224 0.17854 1.17440 0.81402 0.75246 0.49357 0.87036 0.82960 0.90538 0.08771 0.18236 0.15407 1.17465 0.81389 0.80549 0.25010 0.84107 0.75433 0.84069 0.07110 0.13438 0.05735 1.17447 0.81405 0.75511 0.38789 0.87166 0.79873 0.87017 -0.00815 0.12672 -0.15103 1.17423 0.81430 0.72523 0.72800 0.89167 0.91766 0.91080 0.18018 0.22818 0.22096 1.17421 0.81430 0.72369 0.72998 0.93009 0.91648 0.88060 0.24096 0.22049 0.16289 1.17442 0.81411 0.75048 0.62251 0.74195 0.88475 0.95715 0.04889 0.12609 0.18449 1.17442 0.81421 0.74854 0.60020 0.76043 0.87407 0.95152 0.01515 0.11640 0.20549 1.17437 0.81436 0.74865 0.66018 0.80192 0.87989 0.94634 0.11576 0.16441 0.19028 0.51404 0.22665 0.51151 0.22286 0.50671 0.23014 0.50905 0.27755 0.50941 0.28425 0.50819 0.27053 0.51334 0.27326 0.50960 0.26908 0.51682 0.28723 0.50750 0.27547 0.50734 0.27393 0.51186 0.26068 0.50699 0.27101 0.50712 0.27318 0.51364 0.24979 0.51349 0.24735 0.50907 0.24923 0.51283 0.28916 0.51299 0.25968 0.51232 0.28213 0.51390 0.25148 0.51243 0.28556 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 36 37 38 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 H H H H -0.276099 -0.270122 -0.277889 0.311286 -0.267867 -0.390494 -0.749406 -0.736145 -0.263924 0.256950 0.360364 -0.791210 -0.793691 -0.304833 -0.260434 -0.496153 0.259313 0.265625 0.263147 0.213401 0.206341 0.221278 0.213396 0.221323 0.195952 0.217021 0.218731 0.227469 0.222004 0.219696 0.236567 0.239168 0.241693 0.198015 0.227334 0.205558 0.234623 0.202011 0.00000 2.86556487e-01 6.85023026e-01 -4.60031091e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7284 1.7412 -1.1693 2.2202 -82.8342 -96.7517 -99.8650 -8.2101 0.7033 -1.2536 10.3161 -3.6014 -6.7147 -8.2101 0.7033 -1.2536 -60.6498 -46.6259 0.4607 8.8750 8.5665 12.3050 8.6462 -14.0438 1.7023 -5.1544 -5981.8345 -1154.2170 -576.1925 -356.6364 36.1210 -127.3538 76.4747 78.4857 79.9270 -1371.8606 -1199.6530 -293.5625 23.3052 39.2732 -39.8701 0 -733.2416182 3.968E-9 2.276E-5 7.6697668,-2.6775813,-4.9921855,-6.103973,0.5228999,-0.9320093 C01[X(C13H22O3)] 0.2865565 0.685023 -0.4600311 @ 0.000043282 -0.000003074 0.000022227 0.000008218 0.000008299 -0.000003627 0.000000103 -0.000002722 0.000006290 0.000045258 -0.000044530 -0.000081130 0.000113579 -0.000010506 0.000017016 -0.000110718 0.000045978 0.000050430 -0.000007466 0.000000081 0.000016285 -0.000018051 0.000012536 0.000038732 -0.000022682 0.000030922 0.000018323 -0.000008537 -0.000011929 -0.000038081 0.000035952 0.000008638 -0.000007367 -0.000037284 -0.000007631 0.000013689 -0.000018442 0.000015333 0.000035736 -0.000030430 -0.000003560 -0.000011052 0.000002735 0.000007653 -0.000000824 0.000005421 -0.000006094 -0.000012685 -0.000010959 -0.000002220 -0.000001754 0.000018149 0.000010988 -0.000006252 -0.000004612 -0.000005564 0.000003554 -0.000000036 -0.000006613 0.000015090 0.000002790 -0.000000392 0.000006407 -0.000005258 -0.000000785 0.000002215 -0.000001534 0.000007086 -0.000001822 -0.000000389 0.000005990 -0.000001140 -0.000012959 -0.000006183 -0.000007246 0.000006297 0.000013875 -0.000001250 0.000012590 0.000008991 -0.000002319 0.000006337 0.000002619 -0.000003071 0.000002365 -0.000008765 -0.000003284 0.000004137 -0.000015064 -0.000009807 -0.000007588 -0.000015540 -0.000019645 -0.000008068 0.000000675 -0.000007341 0.000000209 -0.000007189 -0.000010363 -0.000004152 0.000003376 -0.000002302 -0.000000934 -0.000010720 -0.000004398 -0.000001383 -0.000004973 -0.000001691 -0.000000416 -0.000005813 -0.000004491 0.000004479 -0.000003173 -0.000003048 204.13729999999993 AuxInfo=1/0/N:12,13,7,8,16,15,14,9,11,5,6,10,4,2,3,1/E:(1,2)(3,4)/CRV:8.3,9.3,12.3,14.1/rA:38OO1OCCCCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s3s14;s3;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000254447 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:12,13,7,8,16,15,14,9,11,5,6,10,4,2,3,1/E:(1,2)(3,4)/CRV:8.3,9.3,12.3,14.1/rA:38OO1OCCCCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s3s14;s3;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3261.inp" -scrdir="/scratch/" chk=000254447-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 000254447 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 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 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 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 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 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| 0.000461 0.000089 0.084457 0.028064 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.203752e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1099.9129034825 204 472 204 62 62 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 38 38 38 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 0 0 0 204.13729999999993 AuxInfo=1/0/N:12,13,7,8,16,15,14,9,11,5,6,10,4,2,3,1/E:(1,2)(3,4)/CRV:8.3,9.3,12.3,14.1/rA:38OO1OCCCCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s3s14;s3;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339587 0.000000 3.711956 4.415143 0.000000 3.739186 3.204757 6.865844 0.000000 3.772073 3.053015 7.118805 1.536854 0.000000 2.369557 2.454644 5.850311 1.563403 1.570787 0.000000 4.294917 3.130625 6.724890 1.527103 2.623268 2.669965 0.000000 4.682521 4.647351 7.874080 1.528716 2.652041 2.615518 2.557404 0.000000 4.751479 4.391632 8.303617 2.668767 1.485231 2.646958 3.929256 3.129927 0.000000 1.408084 1.258780 4.509486 2.667878 2.615542 1.479518 3.111644 3.914141 3.832449 0.000000 5.722487 5.153237 9.167729 3.910672 2.550211 3.834822 4.983493 4.428172 1.367194 4.793162 0.000000 6.897529 6.601187 10.443788 5.141514 3.926629 5.068718 6.321435 5.320309 2.508950 6.125182 1.519999 0.000000 6.102548 5.055877 9.197964 4.578229 3.122288 4.468358 5.305098 5.434218 2.558056 5.053010 1.518279 2.556881 0.000000 1.488077 2.755745 2.387430 5.028564 5.017939 3.749292 5.292622 6.075391 6.056974 2.459111 6.895067 8.108781 7.043881 0.000000 2.477946 3.283814 1.464762 5.437387 5.794811 4.473713 5.352603 6.412379 7.009136 3.206136 7.966100 9.251530 8.116242 1.532940 0.000000 4.894876 5.375142 1.461096 7.661490 8.117767 6.853999 7.295956 8.601957 9.393152 5.565042 10.320986 11.641938 10.345349 3.728126 2.428618 0.000000 4.003563 2.649618 6.998325 2.209568 1.096173 2.220035 2.703894 3.548584 2.198561 2.686955 2.785761 4.294793 2.776917 5.012085 5.769672 7.982072 0.000000 2.440729 3.345060 6.095717 2.262937 2.285375 1.093488 3.559997 2.725636 2.833297 2.168524 4.054349 5.041649 4.943896 3.924317 4.745150 7.150383 3.130787 0.000000 4.061237 2.377856 6.175328 2.189876 2.766504 2.819626 1.102329 3.517008 4.200927 2.775989 5.090581 6.541493 5.121315 4.830636 4.903344 6.770423 2.439042 3.860766 0.000000 5.370675 4.062314 7.774492 2.167639 3.091205 3.557706 1.106441 2.828664 4.173168 4.139793 5.088946 6.354469 5.361755 6.373535 6.426387 8.290197 3.100079 4.405164 1.793236 0.000000 4.367967 3.540520 6.434320 2.180399 3.525724 3.149473 1.106856 2.802707 4.811225 3.433625 5.963384 7.253539 6.369830 5.281794 5.060274 6.833025 3.715412 3.878471 1.788277 1.788540 0.000000 5.699806 5.369323 8.835298 2.175959 3.109252 3.514323 2.852445 1.106576 3.379266 4.798978 4.502480 5.290398 5.477688 7.066342 7.376610 9.517342 3.881953 3.729952 3.863921 2.676479 3.202696 0.000000 4.731115 5.085737 8.159494 2.205834 2.841770 2.739943 3.525614 1.103599 2.870280 4.166364 4.162101 4.824587 5.385632 6.200710 6.720385 9.000265 3.895713 2.442007 4.373023 3.857382 3.805179 1.785697 0.000000 4.765908 4.945286 7.647165 2.173882 3.546204 3.109774 2.780355 1.105893 4.179425 4.187522 5.504272 6.394264 6.477224 6.084627 6.188853 8.231876 4.370405 3.136623 3.789636 3.144986 2.568616 1.789199 1.783243 0.000000 4.995006 5.060831 8.661451 2.892880 2.201679 2.913767 4.324477 2.814999 1.100012 4.284168 2.111523 2.665800 3.527682 6.405695 7.325133 9.734221 3.143804 2.728281 4.807002 4.575336 5.045799 3.096282 2.210255 3.823751 0.000000 7.833449 7.316449 11.333822 5.732706 4.584189 5.885888 6.771153 5.861840 3.248589 6.951513 2.179515 1.108522 2.828341 9.036309 10.126520 12.493904 4.837183 5.960375 7.004705 6.629693 7.744966 5.632216 5.468542 6.955710 3.451252 0.000000 7.131428 6.952509 10.597191 5.909531 4.581318 5.584650 7.109486 6.195734 3.243035 6.486067 2.178419 1.108568 2.832792 8.239739 9.500179 11.870461 4.859796 5.492752 7.221809 7.238751 8.040548 6.279724 5.640649 7.242876 3.439684 1.776397 0.000000 6.928366 6.926309 10.586066 5.107313 4.117393 5.066292 6.418988 4.988233 2.633311 6.275019 2.187398 1.103919 3.515746 8.237731 9.343293 11.765007 4.728329 4.841358 6.796788 6.478624 7.247224 4.972824 4.319283 6.008876 2.314182 1.790695 1.790462 0.000000 6.352505 5.464408 9.344007 5.416381 3.895429 5.036951 6.198453 6.301851 3.283085 5.460945 2.169437 2.812823 1.108184 7.171911 8.374512 10.572741 3.545170 5.409840 5.927514 6.358952 7.233820 6.445657 6.147299 7.324896 4.165666 3.168965 2.636019 3.827960 0.000000 7.112400 5.899843 10.150806 5.202713 3.881218 5.349911 5.785076 5.955836 3.278400 5.986218 2.171652 2.825434 1.108369 8.055242 9.057253 11.245834 3.495610 5.866951 5.638460 5.634924 6.880795 5.800122 5.974319 7.021552 4.166361 2.644926 3.195253 3.835035 1.775654 0.000000 5.524467 4.167405 8.392989 4.125680 2.730584 4.012585 4.620826 5.227865 2.740405 4.368668 2.202965 3.526061 1.101479 6.358709 7.337018 9.484819 2.043808 4.688796 4.264677 4.739731 5.687611 5.343748 5.363321 6.192374 3.828747 3.849841 3.845691 4.372975 1.784162 1.786598 0.000000 2.065447 3.770007 2.591896 5.800921 5.720551 4.407283 6.235395 6.711844 6.585394 3.304268 7.388160 8.473645 7.617680 1.100546 2.177221 3.989869 5.815049 4.336258 5.851598 7.322923 6.208569 7.750289 6.683044 6.706408 6.831711 9.464247 8.501673 8.540673 7.634145 8.675436 7.037110 0.000000 2.131613 2.465194 2.705918 5.257780 5.010079 4.008863 5.425093 6.485272 6.056780 2.600924 6.720508 7.988206 6.636218 1.102866 2.180422 4.051553 4.779978 4.372766 4.774785 6.443431 5.578539 7.395345 6.659707 6.632552 6.575403 8.868261 8.057673 8.262963 6.685568 7.624820 5.881032 1.813436 0.000000 2.664554 3.905255 2.129295 5.427706 5.999086 4.544561 5.422731 6.165537 7.164223 3.538856 8.243590 9.461216 8.579993 2.181887 1.112274 2.728555 6.157925 4.640436 5.188369 6.502355 4.962436 7.169209 6.432706 5.782488 7.321718 10.356905 9.767080 9.425181 8.901267 9.522649 7.870761 2.554030 3.098262 0.000000 2.820764 2.798639 2.130459 5.042913 5.489492 4.330063 4.678571 6.123511 6.832525 3.044411 7.782316 9.157082 7.832722 2.184548 1.110251 2.692293 5.339438 4.831591 4.127534 5.697645 4.372766 6.991128 6.599407 5.909850 7.241860 9.948486 9.491429 9.311900 8.189853 8.692915 6.965542 3.098006 2.479936 1.810170 0.000000 5.138411 5.149863 2.134453 7.459026 7.971135 6.831146 6.885090 8.464460 9.331526 5.537643 10.245744 11.634423 10.183830 4.087049 2.718190 1.110834 7.740029 7.279115 6.294360 7.805782 6.409560 9.297067 8.986565 8.099949 9.744216 12.417486 11.927813 11.810607 10.482738 11.013727 9.257278 4.597877 4.258338 3.133540 2.505828 0.000000 5.747044 6.231390 2.061620 8.682055 9.049351 7.806634 8.331616 9.655514 10.296155 6.470639 11.163349 12.472334 11.120254 4.448382 3.350006 1.101247 8.867573 8.083352 7.752750 9.321147 7.905925 10.579183 10.022958 9.310468 10.663544 13.338093 12.634658 12.627949 11.271004 12.032501 10.255917 4.545984 4.648225 3.708128 3.681405 1.805333 0.000000 5.083407 5.845248 2.135272 7.738356 8.355217 6.992839 7.413410 8.506368 9.608024 5.847977 10.635667 11.914030 10.804798 4.116229 2.724822 1.111249 8.350169 7.181204 7.039624 8.411845 6.818603 9.441228 8.882898 8.011439 9.834251 12.784093 12.191766 11.937934 11.088163 11.713307 9.988531 4.288844 4.678525 2.552663 3.083970 1.806446 1.805580 0.000000 C13H22O3 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 0 0 0 204.13729999999993 AuxInfo=1/0/N:12,13,7,8,16,15,14,9,11,5,6,10,4,2,3,1/E:(1,2)(3,4)/CRV:8.3,9.3,12.3,14.1/rA:38OO1OCCCCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s3s14;s3;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9495153 0.1898349 0.1748928 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= 9870 NPrTT= 49230 LenC2= 8567 LenP2D= 27156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.74D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 196 196 196 196 196 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -732.871364067325 -732.878387904250 -0.007023836924 -733.081298165783 -0.202910261533 -732.412159347190 0.669138818593 -733.185042487316 -0.772883140126 -733.238921721652 -0.053879234336 -733.241440687302 -0.002518965650 -733.241566178766 -0.000125491464 -733.241588031016 -0.000021852250 -733.241592655759 -0.000004624742 -733.241652252399 -0.000059596641 -733.241652554653 -0.000000302254 -733.241652491764 0.000000062890 -733.241652627480 -0.000000135716 -733.241652645959 -0.000000018479 -733.241652646620 -0.000000000661 -733.241652646633 -0.000000000013 -733.241652646631 0.000000000002 -733.241652647 18 7.295676886759e+02 -3.909716894150e+03 1.346994649345e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078231. IVT= 146266 IEndB= 146266 NGot= 402653184 MDV= 183882414 LenX= 183882414 LenY= 183840357 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= 20910 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222943076. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.80D-15 1.00D-09 XBig12= 2.53D+02 9.05D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.80D-15 1.00D-09 XBig12= 8.68D+01 3.27D+00. 114 vectors produced by pass 2 Test12= 8.80D-15 1.00D-09 XBig12= 1.10D-01 3.78D-02. 114 vectors produced by pass 3 Test12= 8.80D-15 1.00D-09 XBig12= 6.48D-05 6.87D-04. 53 vectors produced by pass 4 Test12= 8.80D-15 1.00D-09 XBig12= 3.89D-09 5.45D-06. 3 vectors produced by pass 5 Test12= 8.80D-15 1.00D-09 XBig12= 1.84D-13 3.53D-08. 1 vectors produced by pass 6 Test12= 8.80D-15 1.00D-09 XBig12= 1.73D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 513 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.645 -12.657 145.336 1.289 -3.672 125.888 294.895 -23.522 236.377 12.177 -14.089 232.481 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2079.199S 2018-02-14T08:14:10.000+01:00 -18.79904 -18.76294 -18.75165 -10.02177 -9.94713 -9.94220 -9.93579 -9.93086 -9.91717 -9.91469 -9.90876 -9.89368 -9.89160 -9.88733 -9.88697 -9.88166 -0.99731 -0.93233 -0.92029 -0.80295 -0.72892 -0.69957 -0.66649 -0.63925 -0.62420 -0.62124 -0.61341 -0.57894 -0.54563 -0.50476 -0.48009 -0.47730 -0.44204 -0.43543 -0.42281 -0.41835 -0.40929 -0.40095 -0.39661 -0.38412 -0.38093 -0.37761 -0.37464 -0.36267 -0.35067 -0.34554 -0.33853 -0.33689 -0.33615 -0.32597 -0.32385 -0.31892 -0.30886 -0.29166 -0.28628 -0.27849 -0.26854 -0.24917 -0.24287 -0.22239 -0.20396 -0.19181 -0.04743 -0.00511 0.02672 0.08219 0.08549 0.08740 0.09287 0.09821 0.10363 0.10866 0.11397 0.12070 0.12359 0.12902 0.12963 0.13672 0.14489 0.14782 0.15037 0.15808 0.16235 0.17103 0.17436 0.17587 0.17823 0.18573 0.19193 0.19499 0.20012 0.20710 0.20981 0.21621 0.22007 0.22458 0.23222 0.23802 0.23923 0.24119 0.24304 0.24728 0.25013 0.27118 0.28418 0.29157 0.29699 0.30613 0.31239 0.31475 0.32807 0.33257 0.33429 0.33942 0.34584 0.36066 0.36307 0.36895 0.37460 0.38508 0.39729 0.40455 0.41311 0.42575 0.43468 0.44492 0.45053 0.46473 0.47568 0.48884 0.50567 0.51551 0.52769 0.53703 0.54626 0.56086 0.57563 0.61407 0.63491 0.66027 0.67553 0.72906 0.73931 0.74505 0.76282 0.79399 0.81520 0.83616 0.85105 0.86174 0.86307 0.87461 0.90542 0.91953 0.93630 0.94690 0.96744 0.97643 0.98705 1.00027 1.01745 1.03807 1.04224 1.04805 1.06183 1.06354 1.08678 1.10045 1.10729 1.11596 1.12199 1.13888 1.14810 1.16210 1.17337 1.18420 1.19643 1.20789 1.23900 1.27810 1.29303 1.32443 1.37551 1.41519 1.43388 1.67097 1.72224 1.78196 22.35025 22.44329 22.48059 22.52623 22.53114 22.59669 22.60453 22.63653 22.64515 22.65783 22.67106 22.67639 22.77223 41.51672 41.51875 41.57710 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 36 37 38 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 H H H H -0.276026 -0.270040 -0.277916 0.310725 -0.267936 -0.390343 -0.749341 -0.735874 -0.263751 0.256811 0.360442 -0.791194 -0.793822 -0.304844 -0.260301 -0.496177 0.259256 0.265708 0.263115 0.213400 0.206360 0.221254 0.213399 0.221292 0.195976 0.216985 0.218698 0.227467 0.222024 0.219699 0.236599 0.239158 0.241700 0.197975 0.227303 0.205568 0.234637 0.202014 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 -0.276026 -0.270040 -0.277916 0.310725 -0.008679 -0.124635 -0.066466 -0.079929 -0.067775 0.256811 0.360442 -0.128043 -0.115500 0.176014 0.164978 0.146041 0.00000 3.32605505e-01 7.55902681e-01 -2.84840359e-01 2.12644546e+02 -1.26574117e+01 1.45335522e+02 1.28882225e+00 -3.67173335e+00 1.25888093e+02 -11.7304 -0.0009 0.0001 0.0006 0.5550 5.0698 17.5071 20.3241 31.1670 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1781 19.3559 31.0319 57.9026 65.7071 79.1754 92.4931 109.0136 116.3191 140.8695 155.5983 170.3565 178.9814 205.8969 221.1080 227.6392 244.8976 250.6603 279.5791 303.2036 335.9420 353.8810 374.8423 412.8011 422.4963 449.0368 479.6621 508.3603 519.1581 622.1099 679.7238 729.1143 809.6600 816.6328 827.7683 857.9860 866.9187 885.0919 903.1245 949.6601 954.4499 972.6963 986.3399 990.9670 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