Gaussian 09 GINC-KIMIK2076 CBGUSER 000051014 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.2121999999998 0 1 AuxInfo=1/0/N:18,23,22,21,20,19,15,13,14,16,7,17,10,12,6,9,11,4,8,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:41OOOC3CC3C3C3C3C3CC3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;;s6s8;s7s8;s2s5;s8;s6;s11s13;s10;s3s9;s12;s7;s15s17;s12;s17;s20;s21s22;s5;s11;s13;s14;s15;s16;s16;s18;s18;s18;s19;s20;s1;s21;s2;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2093.inp" -scrdir="/scratch/" chk=000051014.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000051014 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 16 16 16 12 12 12 12 12 12 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 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 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 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 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 18 19 20 20 21 21 22 22 23 5 36 11 38 16 41 5 6 7 11 24 9 13 10 18 9 10 12 16 15 14 25 17 20 14 26 27 19 28 29 30 19 21 31 32 33 34 22 35 23 37 23 39 40 1.4296 0.9725 1.4269 0.9727 1.4193 0.9719 1.5119 1.3981 1.3985 1.5413 1.0957 1.4038 1.4655 1.405 1.5047 1.4184 1.4177 1.4407 1.5007 1.3973 1.501 1.0959 1.4194 1.4177 1.3393 1.0808 1.0867 1.3907 1.0859 1.0923 1.0897 1.3968 1.4053 1.095 1.0959 1.0906 1.0886 1.3976 1.0692 1.3912 1.0887 1.3861 1.0867 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A69 A70 A71 A72 A73 A74 A75 5 11 16 5 5 6 1 1 1 4 4 11 4 4 9 4 4 10 9 9 10 6 6 8 7 7 8 2 2 2 5 5 14 8 8 17 6 6 14 11 11 13 10 10 19 3 3 3 9 9 29 12 12 19 7 7 7 31 31 32 15 15 17 12 12 22 17 17 23 20 20 23 21 21 22 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 36 38 41 6 7 7 4 11 24 11 24 24 9 13 13 10 18 18 10 12 12 8 16 16 8 15 15 5 14 25 14 25 25 17 20 20 14 26 26 13 27 27 19 28 28 9 29 30 29 30 30 19 21 21 31 32 33 32 33 33 17 34 34 22 35 35 23 37 37 23 39 39 22 40 40 107.5342 108.1568 109.339 120.6793 120.197 119.057 108.3064 108.7221 108.8539 113.7538 110.7946 106.3012 119.6443 120.1632 120.1921 121.4544 118.4593 120.0816 116.6913 124.1488 119.1598 122.5044 114.0821 123.4084 120.6463 119.3955 119.9579 109.833 107.1952 107.0502 113.9469 109.9096 108.6483 119.2212 124.1951 116.5836 120.5522 123.8196 115.3859 123.1432 117.5249 119.2881 120.909 123.1903 115.8872 109.0403 106.6012 117.4738 113.7922 115.1915 93.7103 119.9192 120.6412 119.4395 110.0532 110.9625 115.584 109.4896 107.8821 102.5265 120.8329 118.5014 120.6651 122.2107 128.2014 108.4043 121.0266 120.5382 118.435 119.9858 120.1512 119.8097 119.552 120.1704 120.2746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 36 36 36 38 38 38 41 41 41 6 6 6 7 7 7 5 5 7 7 5 5 6 6 1 1 1 4 4 4 24 24 24 4 4 13 13 4 4 9 9 4 4 18 18 4 4 4 10 10 10 10 10 12 12 9 9 12 12 9 9 10 10 6 6 6 8 8 8 7 7 8 8 2 2 5 5 25 25 8 8 20 20 8 8 17 17 6 6 26 26 10 10 28 28 12 12 21 21 12 12 19 19 12 12 35 35 17 17 37 37 20 20 39 39 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 5 5 5 11 11 11 16 16 16 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 18 18 18 18 18 18 9 9 9 9 10 10 10 10 12 12 12 12 16 16 16 16 16 16 15 15 15 15 14 14 14 14 14 14 17 17 17 17 20 20 20 20 14 14 14 14 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 4 11 24 5 14 25 9 29 30 1 11 24 1 11 24 9 13 9 13 10 18 10 18 2 14 25 2 14 25 2 14 25 8 16 8 16 14 26 14 26 8 15 8 15 31 32 33 31 32 33 6 16 6 16 7 15 7 15 17 20 17 20 3 29 30 3 29 30 19 28 19 28 13 27 13 27 13 27 19 21 19 21 22 35 22 35 11 27 11 27 17 34 17 34 15 34 15 34 23 37 23 37 23 39 23 39 22 40 22 40 21 40 21 40 174.085 -61.8517 53.5463 55.4346 -68.8488 174.7269 -31.8196 -155.0647 101.5713 96.8696 -24.1265 -143.8069 -80.1327 158.8712 39.1908 -177.0981 2.6583 -0.062 179.6944 177.5036 -1.7036 0.4528 -178.7544 150.4886 -89.243 32.9632 -88.748 31.5203 153.7265 33.4485 153.7169 -84.0769 -0.3353 -179.5434 179.9084 0.7004 11.5236 -162.5545 -168.7214 17.2005 -0.4556 179.7556 178.7389 -1.0499 -104.7641 133.8912 17.7274 76.0175 -45.3272 -161.491 0.3302 179.4641 -179.7534 -0.6196 0.0621 179.8498 -179.8587 -0.071 -179.8923 0.1316 0.0221 -179.954 -90.7939 28.0531 134.6444 90.0062 -151.1468 -44.5555 179.8559 -1.5374 0.0656 178.6722 101.564 -80.8655 -20.1744 157.3961 -143.0718 34.4988 0.033 -179.9781 -179.9891 -0.0002 179.9626 -13.9597 -0.014 166.0637 -1.8004 -179.3302 172.7554 -4.7744 -0.0094 179.6891 -178.7133 0.9852 -0.0402 -179.7322 179.9708 0.2788 0.0074 -179.8559 179.9963 0.133 0.0212 177.3619 -168.4845 8.8562 -0.0005 -179.3723 179.8656 0.4938 -0.0135 179.3577 -177.3633 2.0079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 246 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 13463 LenP2D= 43406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.89D-05 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00262 0.00435 0.00573 0.00896 0.01137 0.01284 0.01401 0.01544 0.01563 0.01625 0.01695 0.01837 0.01877 0.01882 0.01965 0.01987 0.02016 0.02055 0.02068 0.02111 0.02137 0.02152 0.02166 0.02191 0.02201 0.02218 0.02246 0.02420 0.04090 0.04607 0.04989 0.05545 0.06188 0.06775 0.07044 0.07215 0.07682 0.07879 0.08237 0.12160 0.14012 0.14984 0.15544 0.15762 0.15950 0.15984 0.15987 0.15992 0.16000 0.16004 0.16018 0.16056 0.16151 0.16290 0.16413 0.16589 0.17141 0.19188 0.21380 0.21908 0.22345 0.22474 0.22811 0.24070 0.24231 0.24629 0.24700 0.24791 0.25139 0.25977 0.27992 0.28665 0.30628 0.31554 0.32088 0.33035 0.33983 0.34044 0.34143 0.34238 0.34298 0.34770 0.34967 0.34974 0.35033 0.35163 0.35201 0.35282 0.35468 0.35518 0.35982 0.36235 0.37519 0.38576 0.39206 0.40111 0.40842 0.40993 0.41468 0.42027 0.43283 0.43594 0.44529 0.44879 0.45122 0.45744 0.46347 0.46500 0.47437 0.48825 0.50067 0.52609 0.52850 0.53088 0.56434 0.83002 RFO step: Lambda=-4.29898053D-08. 1 2 0.00093568 0.00000048 0.00000040 0.00000004 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 R39 R40 R41 R42 R43 R44 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 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.80808 1.87745 2.82022 1.87537 2.81537 1.87262 2.87696 2.71826 2.65725 2.92780 2.09621 2.69208 2.79026 2.72809 2.87625 2.72576 2.73676 2.79005 2.87311 2.73378 2.84204 2.08917 2.73333 2.71076 2.57964 2.06920 2.06959 2.60653 2.06509 2.08792 2.07886 2.72362 2.69988 2.09290 2.08619 2.07568 2.07191 2.65270 2.06772 2.64365 2.07233 2.68747 2.07057 2.07001 1.89245 1.88337 1.89462 2.08624 2.10390 2.09305 1.84263 1.94049 1.91780 2.00966 1.92379 1.83008 2.11115 2.06554 2.10621 2.08612 2.11630 2.08033 2.05443 2.16788 2.06076 2.09491 2.05020 2.13212 2.11385 2.08499 2.08382 1.91971 1.92737 1.79255 1.98137 1.89146 1.94185 2.07853 2.16277 2.04028 2.15341 2.06977 2.06000 2.10705 2.06246 2.11196 2.12307 2.07673 2.08269 1.99607 1.89726 1.82589 1.92541 1.93949 1.87359 2.08986 2.10244 2.08947 1.94962 1.93538 1.94867 1.87522 1.89158 1.85946 2.10591 2.10564 2.07043 2.11899 2.09947 2.06278 2.11130 2.06910 2.10242 2.11104 2.08022 2.09174 2.07704 2.10513 2.10037 3.04874 -1.04359 0.97451 1.44229 -0.75803 -2.83019 0.62496 -1.53514 2.75080 1.72126 -0.42618 -2.49169 -1.41975 2.71600 0.65048 -3.08475 0.03095 0.05626 -3.11122 3.10718 -0.00241 -0.03383 3.13977 2.64018 -1.47360 0.69313 -1.54861 0.62079 2.78752 0.56859 2.73799 -1.37846 0.03893 -2.98813 -3.07618 0.17995 0.17104 -2.96704 -2.99637 0.14874 -0.08323 3.02335 3.02702 -0.14958 -1.85595 2.33604 0.26537 1.31754 -0.77365 -2.84433 -0.15041 2.87111 3.00777 -0.25389 0.17408 -2.93252 -2.98306 0.19352 2.89318 -0.31121 -0.23177 2.84703 -1.61301 0.53192 2.60786 1.64572 -2.49253 -0.41659 -3.13315 -0.03176 -0.02596 3.07543 1.70848 -1.37080 -0.45677 2.74714 -2.59591 0.60799 0.10552 -3.09337 -2.97765 0.10664 3.11435 -0.09542 -0.08877 2.98464 0.06067 3.13817 -3.08442 -0.00691 -0.10734 3.08771 3.07459 -0.01355 0.06549 -3.12850 -3.01923 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0.00001 -0.00003 0.00000 -0.00010 -0.00001 0.00007 0.00001 0.00001 0.00004 -0.00003 0.00004 -0.00002 -0.00003 -0.00005 0.00003 0.00001 0.00001 -0.00004 -0.00005 -0.00003 -0.00003 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00005 -0.00003 0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00002 -0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00006 -0.00004 -0.00001 0.00000 0.00001 -0.00010 -0.00001 -0.00004 0.00005 0.00007 0.00003 -0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00002 -0.00003 0.00003 0.00000 0.00012 -0.00002 0.00001 0.00003 -0.00008 -0.00006 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00014 -0.00012 -0.00003 -0.00001 0.00000 0.00000 0.00005 -0.00010 -0.00005 0.00005 0.00009 -0.00006 0.00000 -0.00001 0.00001 0.00001 0.00005 -0.00006 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00003 0.00004 -0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00104 0.00103 0.00104 -0.00024 -0.00036 -0.00028 0.00024 0.00021 0.00035 -0.00042 -0.00037 -0.00049 -0.00023 -0.00017 -0.00030 0.00057 0.00080 0.00037 0.00061 -0.00035 -0.00024 -0.00015 -0.00004 -0.00038 -0.00029 -0.00041 -0.00049 -0.00039 -0.00051 -0.00035 -0.00025 -0.00037 -0.00015 -0.00020 -0.00039 -0.00044 -0.00050 -0.00066 -0.00027 -0.00042 -0.00028 -0.00016 -0.00039 -0.00027 0.00156 0.00148 0.00149 0.00167 0.00159 0.00160 -0.00027 -0.00022 -0.00029 -0.00024 0.00049 0.00037 0.00051 0.00038 -0.00014 -0.00022 -0.00015 -0.00024 0.00072 0.00066 0.00068 0.00067 0.00061 0.00064 -0.00043 -0.00049 -0.00031 -0.00037 0.00087 0.00097 0.00071 0.00081 0.00084 0.00094 -0.00016 -0.00009 -0.00008 -0.00002 0.00010 0.00018 0.00001 0.00009 -0.00028 -0.00039 -0.00013 -0.00023 -0.00001 0.00001 0.00005 0.00007 0.00024 0.00023 0.00018 0.00017 0.00000 0.00000 0.00006 0.00006 0.00000 -0.00001 -0.00008 -0.00009 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 2.80804 1.87745 2.82012 1.87536 2.81543 1.87263 2.87697 2.71830 2.65722 2.92784 2.09619 2.69205 2.79021 2.72812 2.87626 2.72577 2.73672 2.79001 2.87308 2.73376 2.84201 2.08920 2.73334 2.71076 2.57963 2.06919 2.06960 2.60655 2.06509 2.08793 2.07881 2.72360 2.69989 2.09291 2.08616 2.07570 2.07191 2.65268 2.06768 2.64363 2.07233 2.68748 2.07056 2.07002 1.89247 1.88343 1.89458 2.08623 2.10390 2.09306 1.84253 1.94048 1.91776 2.00972 1.92386 1.83011 2.11112 2.06555 2.10623 2.08611 2.11628 2.08036 2.05443 2.16791 2.06073 2.09490 2.05022 2.13211 2.11381 2.08502 2.08383 1.91983 1.92736 1.79256 1.98141 1.89138 1.94179 2.07854 2.16278 2.04026 2.15343 2.06977 2.05998 2.10719 2.06234 2.11193 2.12307 2.07674 2.08269 1.99612 1.89715 1.82584 1.92546 1.93959 1.87353 2.08986 2.10243 2.08948 1.94963 1.93543 1.94861 1.87525 1.89155 1.85945 2.10588 2.10564 2.07046 2.11903 2.09944 2.06278 2.11131 2.06911 2.10240 2.11101 2.08025 2.09174 2.07705 2.10512 2.10037 3.04978 -1.04256 0.97555 1.44205 -0.75838 -2.83048 0.62520 -1.53493 2.75115 1.72084 -0.42654 -2.49218 -1.41998 2.71582 0.65019 -3.08419 0.03175 0.05663 -3.11061 3.10683 -0.00265 -0.03398 3.13972 2.63980 -1.47389 0.69272 -1.54910 0.62039 2.78701 0.56824 2.73773 -1.37884 0.03877 -2.98833 -3.07657 0.17951 0.17053 -2.96770 -2.99664 0.14831 -0.08351 3.02319 3.02663 -0.14985 -1.85439 2.33752 0.26686 1.31921 -0.77207 -2.84273 -0.15068 2.87089 3.00748 -0.25413 0.17457 -2.93216 -2.98256 0.19390 2.89304 -0.31143 -0.23192 2.84680 -1.61230 0.53258 2.60855 1.64639 -2.49192 -0.41595 -3.13358 -0.03225 -0.02627 3.07506 1.70936 -1.36983 -0.45605 2.74795 -2.59507 0.60893 0.10537 -3.09346 -2.97772 0.10663 3.11445 -0.09525 -0.08875 2.98474 0.06039 3.13779 -3.08454 -0.00714 -0.10735 3.08772 3.07464 -0.01348 0.06573 -3.12827 -3.01905 0.07013 -0.04813 3.12243 3.03624 -0.07639 0.01110 3.13206 -3.06378 0.05718 -0.03263 -3.13598 3.07945 -0.02390 0.05165 -3.12807 -3.06917 0.03428 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000010 0.003238 0.000936 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.052109e-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 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 18 19 20 20 21 21 22 22 23 5 36 11 38 16 41 5 6 7 11 24 9 13 10 18 9 10 12 16 15 14 25 17 20 14 26 27 19 28 29 30 19 21 31 32 33 34 22 35 23 37 23 39 40 1.486 0.9935 1.4924 0.9924 1.4898 0.9909 1.5224 1.4384 1.4062 1.5493 1.1093 1.4246 1.4765 1.4436 1.522 1.4424 1.4482 1.4764 1.5204 1.4467 1.5039 1.1055 1.4464 1.4345 1.3651 1.095 1.0952 1.3793 1.0928 1.1049 1.1001 1.4413 1.4287 1.1075 1.104 1.0984 1.0964 1.4038 1.0942 1.399 1.0966 1.4221 1.0957 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A69 A70 A71 A72 A73 A74 A75 5 11 16 5 5 6 1 1 1 4 4 11 4 4 9 4 4 10 9 9 10 6 6 8 7 7 8 2 2 2 5 5 14 8 8 17 6 6 14 11 11 13 10 10 19 3 3 3 9 9 29 12 12 19 7 7 7 31 31 32 15 15 17 12 12 22 17 17 23 20 20 23 21 21 22 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 36 38 41 6 7 7 4 11 24 11 24 24 9 13 13 10 18 18 10 12 12 8 16 16 8 15 15 5 14 25 14 25 25 17 20 20 14 26 26 13 27 27 19 28 28 9 29 30 29 30 30 19 21 21 31 32 33 32 33 33 17 34 34 22 35 35 23 37 37 23 39 39 22 40 40 108.4294 107.9089 108.5536 119.5328 120.5445 119.9227 105.5749 111.182 109.8818 115.1453 110.225 104.8561 120.9598 118.3466 120.6768 119.526 121.255 119.194 117.71 124.2106 118.0729 120.0294 117.4676 122.1617 121.1144 119.4612 119.3944 109.9915 110.4303 102.7055 113.5243 108.3728 111.2597 119.0912 123.9174 116.8996 123.3812 118.5893 118.0292 120.7252 118.1702 121.0063 121.6431 118.988 119.3294 114.3665 108.7049 104.616 110.3179 111.1247 107.3488 119.7399 120.461 119.718 111.7049 110.889 111.6505 107.4424 108.3793 106.5391 120.6595 120.6445 118.627 121.409 120.2908 118.1888 120.9686 118.5508 120.4596 120.9537 119.1881 119.8477 119.0057 120.6152 120.3426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 36 36 36 38 38 38 41 41 41 6 6 6 7 7 7 5 5 7 7 5 5 6 6 1 1 1 4 4 4 24 24 24 4 4 13 13 4 4 9 9 4 4 18 18 4 4 4 10 10 10 10 10 12 12 9 9 12 12 9 9 10 10 6 6 6 8 8 8 7 7 8 8 2 2 5 5 25 25 8 8 20 20 8 8 17 17 6 6 26 26 10 10 28 28 12 12 21 21 12 12 19 19 12 12 35 35 17 17 37 37 20 20 39 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 5 5 5 11 11 11 16 16 16 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 18 18 18 18 18 18 9 9 9 9 10 10 10 10 12 12 12 12 16 16 16 16 16 16 15 15 15 15 14 14 14 14 14 14 17 17 17 17 20 20 20 20 14 14 14 14 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 4 11 24 5 14 25 9 29 30 1 11 24 1 11 24 9 13 9 13 10 18 10 18 2 14 25 2 14 25 2 14 25 8 16 8 16 14 26 14 26 8 15 8 15 31 32 33 31 32 33 6 16 6 16 7 15 7 15 17 20 17 20 3 29 30 3 29 30 19 28 19 28 13 27 13 27 13 27 19 21 19 21 22 35 22 35 11 27 11 27 17 34 17 34 15 34 15 34 23 37 23 37 23 39 23 39 22 40 22 40 21 40 21 174.6798 -59.7932 55.8355 82.6372 -43.4316 -162.1582 35.8074 -87.9573 157.6092 98.6209 -24.4182 -142.7633 -81.3458 155.6151 37.2699 -176.7434 1.7734 3.2235 -178.2597 178.0285 -0.138 -1.9381 179.8954 151.2714 -84.4312 39.7135 -88.7289 35.5685 159.7132 32.5778 156.8751 -78.9802 2.2303 -171.2075 -176.2519 10.3103 9.7996 -169.9991 -171.6792 8.5221 -4.7688 173.2252 173.4356 -8.5703 -106.3379 133.8453 15.2045 75.4896 -44.3271 -162.9679 -8.6181 164.5026 172.3326 -14.5467 9.9743 -168.0211 -170.9168 11.0878 165.7667 -17.8309 -13.2794 163.123 -92.4188 30.4767 149.4195 94.293 -142.8115 -23.8686 -179.5164 -1.8195 -1.4875 176.2094 97.8888 -78.5412 -26.1707 157.3993 -148.7348 34.8352 6.0461 -177.2371 -170.6065 6.1103 178.4392 -5.4673 -5.0859 171.0076 3.4761 179.8042 -176.7242 -0.3961 -6.15 176.913 176.1608 -0.7762 3.7522 -179.2499 -172.9891 4.0087 -2.7574 178.9022 173.9601 -4.3803 0.6359 179.4543 -175.5371 3.2813 -1.8705 -179.6782 176.4383 -1.3694 2.9604 -179.2257 -175.8503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 288.2121999999998 AuxInfo=1/0/N:18,23,22,21,20,19,15,13,14,16,7,17,10,12,6,9,11,4,8,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:41OOOC3CC3C3C3C3C3CC3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;;s6s8;s7s8;s2s5;s8;s6;s11s13;s10;s3s9;s12;s7;s15s17;s12;s17;s20;s21s22;s5;s11;s13;s14;s15;s16;s16;s18;s18;s18;s19;s20;s1;s21;s2;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.601317 0.000000 5.802468 6.468922 0.000000 2.384878 3.252002 4.395063 0.000000 1.429621 2.429759 5.513415 1.511945 0.000000 3.290977 3.610752 3.150281 1.398107 2.529387 0.000000 3.136877 4.336574 4.922552 1.398516 2.523665 2.410358 0.000000 4.972105 5.694027 3.276568 2.857605 4.368644 2.474385 2.452506 0.000000 4.479701 4.868748 2.378288 2.422160 3.814462 1.403796 2.771677 1.418432 0.000000 4.383585 5.437841 4.484855 2.445532 3.826004 2.810831 1.405022 1.417732 2.414227 0.000000 2.415320 1.426881 5.669673 2.557099 1.541253 2.905199 3.830940 5.205734 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1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13231 0.85945 0.94461 0.91060 1.07601 1.32640 1.05690 0.28583 0.49481 0.31762 1.13229 0.85949 0.94461 0.89602 1.12145 1.34728 0.99583 0.33938 0.53929 0.24124 1.13228 0.85954 0.94351 0.89148 1.30996 1.17262 0.98526 0.49496 0.40992 0.21925 1.17426 0.81364 0.74762 0.42021 0.90219 0.93319 0.79817 -0.07584 -0.20030 0.21138 1.17433 0.81389 0.73325 0.65243 0.90916 0.93262 0.75279 0.18133 0.21863 0.05336 1.17429 0.81366 0.75220 0.47117 0.93369 0.92693 0.77272 -0.12136 -0.14222 0.20944 1.17433 0.81365 0.75312 0.43319 0.93306 0.91557 0.75484 0.00286 0.00110 0.20425 1.17425 0.81360 0.74813 0.46556 0.92669 0.93114 0.78308 -0.09660 -0.11450 0.21743 1.17427 0.81367 0.74442 0.43496 0.92591 0.90651 0.79247 0.10261 -0.10728 0.25004 1.17421 0.81367 0.75330 0.40393 0.93999 0.93459 0.79538 -0.09763 -0.28758 0.20636 1.17437 0.81394 0.74185 0.60571 0.94073 0.90564 0.74045 0.22292 -0.00473 0.06278 1.17426 0.81369 0.75013 0.45035 0.92220 0.92911 0.78861 -0.09240 -0.08203 0.21240 1.17433 0.81391 0.75373 0.52922 0.93832 0.93961 0.76394 0.02113 0.16590 0.24100 1.17438 0.81397 0.75214 0.52240 0.94738 0.90695 0.75584 0.07001 0.07093 0.24486 1.17430 0.81390 0.74757 0.57815 0.93817 0.94920 0.75913 0.09911 0.16289 0.25470 1.17419 0.81402 0.72974 0.72054 0.98974 0.89598 0.77508 0.27081 0.15096 0.08957 1.17426 0.81373 0.75875 0.37812 0.94014 0.93773 0.77802 -0.19187 -0.28748 0.20066 1.17411 0.81424 0.72127 0.73076 0.94652 0.88868 0.92863 0.27072 0.17638 0.22492 1.17433 0.81389 0.74867 0.58163 0.94540 0.93502 0.75715 0.25040 0.11116 0.24702 1.17430 0.81388 0.75319 0.52910 0.93864 0.95029 0.75645 0.03397 0.11378 0.26015 1.17434 0.81394 0.75156 0.56149 0.92790 0.94522 0.76066 0.09252 0.19562 0.24668 1.17436 0.81401 0.75312 0.53438 0.93495 0.94265 0.75336 0.05921 0.13018 0.24349 1.17436 0.81407 0.75468 0.52486 0.94976 0.93094 0.75211 0.15048 -0.04505 0.23827 0.52166 0.23713 0.52142 0.24994 0.52040 0.20747 0.52023 0.24711 0.52159 0.22190 0.52526 0.22373 0.52568 0.23470 0.51236 0.24965 0.51338 0.24920 0.51712 0.19763 0.52000 0.23648 0.52658 0.20028 0.49966 0.15983 0.52014 0.23286 0.49568 0.15928 0.52097 0.24121 0.52114 0.24266 0.49176 0.14977 1.0024 2.3474 -0.5885 2.6194 -121.2026 -126.5143 -141.5535 -3.0288 -5.0442 3.0757 8.5542 3.2425 -11.7967 -3.0288 -5.0442 3.0757 69.1014 42.6544 -1.3748 5.0957 15.8511 56.5288 12.1371 0.5832 -16.3102 -0.5641 -6498.1703 -2339.2902 -419.0421 -71.8564 -402.8769 62.6639 73.7331 19.6433 -19.6103 -1390.6412 -1413.5619 -498.8192 14.3181 -16.6619 -11.8592 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 0 0 0 288.2121999999998 AuxInfo=1/0/N:18,23,22,21,20,19,15,13,14,16,7,17,10,12,6,9,11,4,8,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:41OOOC3CC3C3C3C3C3CC3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;;s6s8;s7s8;s2s5;s8;s6;s11s13;s10;s3s9;s12;s7;s15s17;s12;s17;s20;s21s22;s5;s11;s13;s14;s15;s16;s16;s18;s18;s18;s19;s20;s1;s21;s2;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.746528 0.000000 6.162619 6.683776 0.000000 2.395976 3.332463 4.706993 0.000000 1.485970 2.491717 5.813960 1.522421 0.000000 3.327398 3.702141 3.373464 1.438441 2.558473 0.000000 3.153164 4.382792 5.289380 1.406157 2.543805 2.462587 0.000000 4.963014 5.807545 3.465181 2.886862 4.406910 2.483275 2.518382 0.000000 4.527105 4.978631 2.529863 2.491365 3.874873 1.424586 2.873556 1.442410 0.000000 4.411379 5.500090 4.791025 2.462157 3.866382 2.835483 1.443644 1.448232 2.473990 0.000000 2.504452 1.492394 5.904055 2.592817 1.549328 2.947490 3.861439 5.261376 4.360825 5.027304 0.000000 6.337018 7.239118 3.692869 4.356499 5.873386 3.861306 3.840710 1.476431 2.579747 2.507925 6.717021 0.000000 3.592233 3.345817 3.461654 2.503235 2.890338 1.476544 3.796166 3.840012 2.521106 4.311675 2.494624 5.094374 0.000000 3.266187 2.460899 4.770675 2.920549 2.553883 2.502329 4.322405 4.983892 3.780618 5.173191 1.503941 6.330589 1.365087 0.000000 5.511655 6.642906 5.945163 3.775752 5.038868 4.275498 2.496250 2.499361 3.790976 1.446656 6.298491 2.864112 5.750283 6.575881 0.000000 5.736749 5.721326 1.489828 3.852696 5.071086 2.517750 4.379592 2.593620 1.520387 3.877809 5.189709 3.098841 2.889857 4.233141 5.054380 0.000000 7.126052 8.099466 5.127455 5.186788 6.672852 4.999032 4.318534 2.519636 3.858400 2.876297 7.682749 1.446415 6.343277 7.497792 2.450975 4.492352 0.000000 3.338724 4.833209 6.785101 2.552412 2.969590 3.870325 1.522044 3.897034 4.395074 2.558175 4.442353 5.051439 5.054823 5.289928 2.904827 5.900958 5.200645 0.000000 6.753317 7.799556 6.085468 4.926157 6.292796 5.138263 3.769210 2.882602 4.309211 2.467590 7.469380 2.497534 6.589348 7.570869 1.379317 5.287347 1.441278 4.280895 0.000000 7.170588 8.055864 3.088031 5.310573 6.788736 4.504113 5.051414 2.569264 3.109849 3.835781 7.450864 1.434471 5.463504 6.798425 4.281988 2.971414 2.455047 6.351665 3.776208 0.000000 8.501596 9.473629 5.861143 6.592864 8.087215 6.304616 5.743797 3.833921 5.059448 4.303115 9.064656 2.495716 7.578547 8.792474 3.742842 5.409253 1.428717 6.573320 2.481957 2.823276 0.000000 8.512013 9.418949 4.199140 6.667885 8.159134 5.903467 6.287022 3.848434 4.502182 4.970731 8.849556 2.475280 6.846842 8.189751 5.105358 4.232585 2.824076 7.487169 4.259925 1.403750 2.430850 0.000000 9.124862 10.065854 5.494949 7.233140 8.746944 6.691127 6.593572 4.358228 5.326945 5.174234 9.586356 2.882827 7.802271 9.102418 4.903095 5.312736 2.460746 7.598591 3.766843 2.458992 1.398961 1.422149 0.000000 2.135349 2.465036 6.751268 2.171608 1.109267 3.400292 2.722298 4.936343 4.611899 4.134222 2.124188 6.384075 3.845771 3.419783 5.085814 5.869730 6.998722 2.642096 6.412396 7.442576 8.427413 8.774164 9.223009 0.000000 2.590737 2.043334 6.743249 3.491133 2.168503 3.934966 4.690206 6.243628 5.358413 5.943381 1.105539 7.698682 3.358150 2.165596 7.176722 6.167867 8.654988 5.047933 8.394985 8.413213 10.043864 9.815475 10.569178 2.565603 0.000000 4.549009 4.248501 2.800422 3.482180 3.974066 2.219569 4.672139 4.175866 2.744802 4.944590 3.480337 5.213156 1.094972 2.113584 6.368225 2.518346 6.572141 6.021988 7.037015 5.293246 7.682377 6.614790 7.709910 4.940739 4.244095 0.000000 4.079020 2.968638 5.221718 4.013719 3.528269 3.497528 5.416869 5.953312 4.663000 6.240404 2.239735 7.238402 2.145493 1.095180 7.652871 4.851841 8.465235 6.357002 8.613475 7.571145 9.718673 8.938689 9.935398 4.330045 2.495191 2.443967 0.000000 5.557943 6.741694 6.924086 4.098137 5.123772 4.891047 2.703331 3.483275 4.655216 2.195295 6.479257 3.956561 6.336570 6.988206 1.092799 6.001346 3.438320 2.496375 2.138546 5.371211 4.614051 6.161622 5.860187 4.954895 7.273641 7.073354 8.081953 0.000000 5.845470 5.198951 2.120405 4.025236 5.025036 2.640670 4.787598 3.423326 2.167696 4.531398 4.825026 4.092591 2.533238 3.743515 5.768890 1.104878 5.427257 6.275693 6.116226 4.026656 6.368875 5.229253 6.292041 5.806209 5.795190 2.015462 4.213572 6.635002 0.000000 6.650768 6.490029 2.063227 4.594714 5.916872 3.392516 4.871205 2.731255 2.174243 4.094362 6.109322 2.765481 3.918467 5.233904 5.036371 1.100084 4.043979 6.361052 5.004989 2.461563 4.769741 3.538800 4.571971 6.612828 7.131088 3.563967 5.857292 6.044880 1.776459 0.000000 4.211955 4.949418 7.415444 3.206521 3.574782 4.461003 2.188614 4.361477 4.922420 2.990764 4.889100 5.438758 5.633449 5.823941 3.037187 6.369386 5.419561 1.107516 4.354186 6.810976 6.753072 7.884976 7.872266 2.986977 5.529669 6.607276 6.878382 2.413612 6.669735 6.712751 0.000000 3.892843 5.896456 7.143785 3.350198 3.856633 4.558086 2.175681 4.141330 4.878762 2.766926 5.383721 5.074106 5.815012 6.150463 2.724767 6.392394 5.025053 1.103962 4.002568 6.374923 6.308670 7.396588 7.387293 3.630044 5.930578 6.717290 7.216345 2.165443 6.916187 6.792188 1.782778 0.000000 2.651435 4.454692 7.202170 2.679125 2.500590 4.107915 2.180990 4.673667 4.917708 3.466332 3.975486 5.928311 5.053101 5.022827 3.977459 6.399022 6.206580 1.098403 5.350232 7.149550 7.590501 8.348751 8.558738 2.028777 4.374665 6.087124 6.025968 3.569238 6.668322 6.997504 1.788916 1.765106 0.000000 7.630642 8.679075 7.134594 5.893686 7.191927 6.200522 4.650472 3.977616 5.399802 3.464271 8.416517 3.482083 7.658291 8.602454 2.155525 6.345036 2.189426 4.900169 1.096408 4.639110 2.690370 4.873665 4.084411 7.204164 9.320996 8.125335 9.656191 2.473503 7.163789 5.990862 4.829037 4.492671 5.979455 0.000000 6.916310 7.781992 2.083934 5.195642 6.586831 4.178010 5.220517 2.826032 2.850238 4.217966 7.082823 2.199621 4.894659 6.251891 4.951687 2.363919 3.455097 6.622866 4.672230 1.094193 3.913555 2.149161 3.434600 7.365181 8.004655 4.557490 6.921767 6.026784 3.412858 2.075692 7.177126 6.737537 7.295734 5.609387 0.000000 0.993504 3.827092 7.037054 3.266587 2.031894 4.199797 4.007148 5.937322 5.465791 5.331847 2.678481 7.322880 4.261222 3.645134 6.370575 6.625653 8.086682 3.948181 7.650620 8.160260 9.469070 9.504558 10.113855 2.369149 2.354437 5.209528 4.285344 6.312450 6.644010 7.562804 4.720886 4.503944 3.062028 8.488950 7.886035 0.000000 9.180933 10.175405 6.947464 7.312870 8.770519 7.173992 6.321932 4.695360 6.000284 4.912106 9.827797 3.478362 8.504073 9.669990 4.057158 6.442370 2.177493 6.950887 2.684188 3.919377 1.096631 3.432293 2.171428 9.005450 10.796731 8.676259 10.630671 4.736862 7.373140 5.797209 7.023834 6.589332 8.004721 2.425160 5.008737 10.123557 0.000000 4.235312 0.992401 6.171529 3.218540 2.841703 3.341579 4.218351 5.308285 4.455370 5.136818 2.030508 6.678375 3.064293 2.517782 6.279801 5.082099 7.550268 4.878087 7.335397 7.463087 8.883103 8.794558 9.437706 2.902766 2.856258 3.881296 3.093333 6.479050 4.500910 5.758803 4.917240 5.951371 4.720685 8.225272 7.214724 4.507800 9.598580 0.000000 9.211393 10.101597 4.304056 7.447468 8.903442 6.551309 7.197943 4.727876 5.161085 5.942006 9.487667 3.459591 7.328724 8.690345 6.170611 4.624724 3.918808 8.452457 5.352496 2.161308 3.423434 1.095698 2.184978 9.593253 10.431183 6.946141 9.345848 7.233085 5.562890 3.932190 8.894934 8.377977 9.266813 5.948614 2.455600 10.196318 4.339559 9.469321 0.000000 10.201338 11.144559 6.384847 8.328007 9.841269 7.774674 7.667546 5.453397 6.399248 6.240963 10.677120 3.978093 8.856568 10.168690 5.872038 6.290610 3.456295 8.627157 4.650470 3.448979 2.172059 2.190058 1.095405 10.309577 11.660807 8.716052 10.980863 6.774331 7.246036 5.495065 8.872110 8.367159 9.601439 4.780290 4.330941 11.190014 2.512835 10.499357 2.521053 0.000000 5.470206 6.380343 0.990949 4.339256 5.308942 3.085748 5.033568 3.577250 2.570396 4.736888 5.420712 4.036549 3.065200 4.295120 5.977281 2.034966 5.462734 6.472047 6.281040 3.617478 6.308657 4.797071 6.048662 6.317165 6.163264 2.476272 4.740609 6.885867 2.563391 2.864040 7.211720 6.811674 6.769680 7.351396 2.657157 6.316810 7.373953 6.003420 4.952164 6.971629 0.000000 0.5020486 0.1756736 0.1395964 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= 258 258 258 258 258 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 13395 LenP2D= 43033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.12D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 258 258 258 258 258 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -996.882879203141 -996.987419622276 -0.104540419135 -997.208824875328 -0.221405253052 -997.230587611669 -0.021762736341 -997.236048420899 -0.005460809230 -997.238763510993 -0.002715090094 -997.238796713666 -0.000033202673 -997.238805454944 -0.000008741279 -997.238804092067 0.000001362877 -997.238801387229 0.000002704838 -997.238876125314 -0.000074738084 -997.238888526941 -0.000012401627 -997.238887418894 0.000001108046 -997.238888697294 -0.000001278399 -997.238888704987 -0.000000007693 -997.238888705351 -0.000000000363 -997.238888705401 -0.000000000050 -997.238888705437 -0.000000000037 -997.238888705487 -0.000000000050 -997.238888705 19 9.941147628514e+02 -6.107672157106e+03 2.225039953851e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.94394026e-01 9.23529541e-01 -2.31516213e-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 36 37 38 39 40 41 8 8 8 6 6 6 6 6 6 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 0.014254546 0.004071513 0.030157530 -0.027374860 0.010765329 -0.027725107 0.008620845 -0.030674270 0.016810613 -0.007416199 0.019045610 0.002495952 -0.002469789 -0.013141928 -0.011324530 0.006961373 -0.019372731 0.001025430 -0.031777299 0.006876643 0.003103587 -0.007019354 -0.011962362 0.000651764 -0.000917012 -0.016438826 -0.014252665 -0.007976559 -0.003771677 0.001142159 0.014166549 -0.011594647 0.008778573 -0.000595809 -0.016799027 -0.001736249 0.001725910 0.004816596 0.007444418 -0.020203461 -0.000433505 0.011206827 0.040368079 0.023738899 -0.002220955 -0.015937972 -0.003030454 -0.033722488 0.011597504 -0.006751286 -0.003153231 0.001882863 0.008801398 0.005726365 -0.025842407 0.030303421 0.001270684 0.024213400 -0.011262108 0.013249039 0.017723769 -0.002876649 -0.000606004 -0.007874807 -0.006754700 -0.000636017 0.018794446 0.016298131 -0.003333320 -0.001509176 0.005407061 -0.009768402 -0.006440284 0.004097704 -0.000459606 0.010058079 -0.004491395 -0.001461032 -0.006153634 -0.003263852 -0.001200848 -0.006796163 0.001917682 0.000673557 -0.016644837 0.001918582 0.005803400 0.020924301 0.006578882 0.003444017 0.002100864 0.007289248 -0.005212372 0.006376423 0.004874002 -0.000053962 -0.006245169 -0.006208554 -0.000484181 0.005406369 0.002044024 -0.000142984 -0.016418752 -0.003798383 -0.001228316 -0.016522172 0.005124607 0.005398013 0.000062111 0.006308167 0.000630763 0.012932795 -0.001757006 -0.010826778 0.000525375 -0.006022175 -0.000015950 0.007129118 0.000162492 -0.000263286 0.006310995 0.009965544 0.010815591 0.040368079 0.012278831 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -997.286909065395 -997.286930751877 -0.000021686481 -997.286930174814 0.000000577063 -997.286930976397 -0.000000801583 -997.286930997266 -0.000000020868 -997.286931011980 -0.000000014714 -997.286931012438 -0.000000000458 -997.286931012430 0.000000000008 -997.286931012506 -0.000000000076 -997.286931013 9 9.923364911293e+02 -6.036872417768e+03 2.190818439887e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.768227 -18.767614 -18.765655 -9.963531 -9.960445 -9.947864 -9.928417 -9.927656 -9.926004 -9.923262 -9.921937 -9.921883 -9.920870 -9.919172 -9.918516 -9.915777 -9.909891 -9.907837 -9.907789 -9.907137 -9.904769 -9.898318 -9.895125 -0.938585 -0.927855 -0.926369 -0.810102 -0.785311 -0.755258 -0.732075 -0.726384 -0.692683 -0.680225 -0.659374 -0.656028 -0.651137 -0.597035 -0.592168 -0.576081 -0.551707 -0.548202 -0.520030 -0.512869 -0.477669 -0.470543 -0.465680 -0.458354 -0.447138 -0.434753 -0.430047 -0.421178 -0.409126 -0.400075 -0.395913 -0.387951 -0.383693 -0.380215 -0.371866 -0.366825 -0.362232 -0.359527 -0.348581 -0.343156 -0.336606 -0.327292 -0.325824 -0.313650 -0.302839 -0.301216 -0.296023 -0.289035 -0.281334 -0.276373 -0.263269 -0.246898 -0.241744 -0.227583 -0.224085 -0.217765 -0.206515 -0.189745 -0.091429 -0.073057 -0.053065 -0.021589 -0.009279 0.019009 0.042533 0.053423 0.057667 0.082957 0.087286 0.096610 0.103524 0.105851 0.109779 0.111024 0.115487 0.123040 0.130257 0.135028 0.137282 0.141568 0.143814 0.149476 0.153883 0.161475 0.172211 0.176212 0.181467 0.184857 0.194651 0.200850 0.202881 0.208674 0.219460 0.224362 0.230132 0.231728 0.237342 0.242541 0.256531 0.262190 0.269114 0.276833 0.281635 0.287300 0.291461 0.294466 0.303230 0.306947 0.312749 0.315131 0.323654 0.326698 0.328851 0.338827 0.347284 0.349151 0.356628 0.359931 0.361461 0.367344 0.371235 0.373221 0.381437 0.387805 0.390339 0.393968 0.396674 0.399127 0.403074 0.409465 0.415500 0.427535 0.432375 0.432840 0.433227 0.446671 0.453768 0.460603 0.464607 0.477604 0.491812 0.496261 0.505007 0.507860 0.531345 0.543172 0.548747 0.550415 0.557738 0.565661 0.577729 0.593121 0.596103 0.604594 0.611855 0.627141 0.630758 0.643104 0.644820 0.660654 0.662026 0.676271 0.689014 0.704485 0.709915 0.718542 0.726379 0.761649 0.773472 0.795262 0.804948 0.811310 0.850758 0.867696 0.869619 0.879371 0.891501 0.908485 0.915153 0.933996 0.940232 0.943556 0.958810 0.963649 0.976618 0.983516 0.990890 1.006866 1.008540 1.015784 1.033019 1.052363 1.054008 1.068207 1.095855 1.114758 1.118224 1.135588 1.151907 1.162015 1.182500 1.189171 1.205869 1.216674 1.234426 1.240755 1.256723 1.275703 1.281303 1.309507 1.314815 1.352486 1.383873 1.404157 1.451327 1.461510 1.499585 1.682359 1.726162 1.756408 22.271336 22.448517 22.486134 22.531649 22.572739 22.577375 22.591794 22.606951 22.627743 22.636603 22.648734 22.661400 22.691249 22.711435 22.730438 22.760697 22.777577 22.792581 22.802653 22.859809 41.493778 41.500357 41.520361 29.118463 29.118284 29.118818 15.958520 15.957891 15.957592 15.953595 15.953228 15.954068 15.953398 15.953583 15.953257 15.953713 15.952321 15.953196 15.954777 15.953259 15.953261 15.955081 15.954447 15.955325 15.953266 15.955060 2.432258 2.531773 2.590293 1.493365 1.517176 1.540393 1.600626 1.548924 1.639614 1.642898 1.664177 1.631723 1.558651 1.601959 1.531219 1.518279 1.478142 1.539353 1.398422 1.501486 1.349302 1.429302 1.371022 1.488903 1.315078 1.516039 1.416802 1.368188 1.358263 1.377787 1.361831 1.313209 1.250897 1.145716 1.365579 1.400677 1.455383 1.288736 1.182587 1.255854 1.410945 1.237481 1.478554 1.508519 1.822844 1.861867 1.321571 1.657181 1.604853 1.782012 1.261746 1.235273 2.219981 1.736786 1.889371 2.077288 1.333886 1.311802 1.467970 1.491742 1.487578 1.532080 1.491557 1.552647 1.655073 1.420623 1.531083 1.534532 1.380654 1.649349 1.375301 1.354494 1.350568 1.565172 1.470758 1.352030 1.302208 1.281977 1.125521 1.657985 1.391308 1.449108 1.366237 1.359687 1.504837 1.294671 1.436190 1.722714 1.599891 1.628164 1.670399 1.555649 1.271069 1.307136 1.671100 1.376411 1.244681 1.673263 1.467449 1.436838 1.337761 1.743273 1.436282 1.510882 1.480513 1.495422 1.828813 1.512527 1.585710 1.689748 1.931492 1.756676 1.831159 1.905020 1.726243 1.525370 1.885486 1.804492 1.903719 1.832891 1.952807 1.760871 1.606575 1.688561 1.836284 1.986991 2.145117 2.131027 1.762227 1.634748 1.879360 1.944414 2.026650 2.125921 1.957402 1.814275 2.214143 1.932585 2.013922 2.065341 1.895368 2.215603 2.032699 1.840506 2.042817 2.182825 2.397061 2.015643 2.123927 1.998741 2.074048 2.204765 2.160363 2.199023 2.585646 2.353055 2.636525 2.602666 2.792256 2.845224 2.435920 2.827967 2.206738 2.534882 2.282523 2.514884 2.247140 2.382889 2.416384 2.565017 2.319582 2.624080 2.395082 2.817289 2.810565 2.804827 2.817233 2.943251 2.666111 2.663149 2.815867 2.904097 2.600835 2.772364 2.864416 2.737772 2.820951 2.848329 2.851015 2.956154 2.861675 2.893740 2.797141 2.745440 2.677680 2.784120 2.813919 2.797077 2.640974 2.817176 2.873426 2.866985 2.788182 2.951276 3.001911 2.937206 2.789813 3.072394 3.162710 3.294635 3.191474 3.017266 2.873719 2.894313 2.943340 2.851600 2.906915 4.939965 4.809022 4.833208 57.413551 57.408707 57.406894 57.405601 57.404816 57.401351 57.411224 57.396719 57.402218 57.399273 57.399895 57.408158 57.400969 57.408907 57.390119 57.402436 57.395554 57.378784 57.403626 57.392220 105.848873 105.848571 105.847734 9.923364911293D+02 PT12383.900S 2017-05-16T08:30:34.000+02:00 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 39 40 41 O O O C C C C C C 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 -0.404529 -0.416878 -0.418782 0.275489 -0.421792 0.209472 0.014033 0.151203 -0.037587 0.363755 -0.203650 0.133670 -0.341099 -0.258863 -0.477128 -0.610621 0.497940 -0.876232 -0.564673 -0.323759 -0.469934 -0.339707 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0.21597 1.17435 0.81367 0.74547 0.52867 0.90963 0.91464 0.76873 -0.09994 -0.13160 0.21878 1.17434 0.81373 0.74332 0.46747 0.91004 0.89238 0.78891 0.04675 -0.04824 0.23440 1.17433 0.81375 0.74839 0.49520 0.91645 0.91207 0.77869 -0.08750 -0.26018 0.21205 1.17445 0.81396 0.74012 0.61984 0.93571 0.89430 0.72144 0.19727 0.01548 0.08932 1.17434 0.81374 0.74653 0.50342 0.90115 0.91399 0.78393 -0.09328 -0.05521 0.19036 1.17439 0.81394 0.75278 0.55374 0.93257 0.92949 0.75004 0.03640 0.16337 0.26624 1.17441 0.81405 0.74995 0.54138 0.93519 0.90212 0.75788 0.07720 0.06593 0.25445 1.17435 0.81394 0.74845 0.57351 0.92979 0.93093 0.76440 0.08007 0.16324 0.25076 1.17436 0.81404 0.73218 0.73749 0.98117 0.83188 0.78679 0.29116 0.11365 0.10223 1.17435 0.81380 0.75436 0.45171 0.92419 0.91218 0.77159 -0.17889 -0.24133 0.19197 1.17416 0.81426 0.71990 0.74495 0.94166 0.87660 0.92364 0.27426 0.17323 0.21715 1.17437 0.81393 0.75002 0.58095 0.94049 0.91673 0.75913 0.22502 0.11223 0.24345 1.17437 0.81391 0.75256 0.57601 0.93642 0.92222 0.75936 0.05926 0.16757 0.23028 1.17437 0.81398 0.75114 0.56935 0.91572 0.93112 0.76832 0.09571 0.18280 0.24952 1.17440 0.81410 0.75351 0.54072 0.92390 0.91796 0.76472 0.02017 0.12813 0.23725 1.17441 0.81412 0.75386 0.54353 0.94038 0.90720 0.75931 0.14358 -0.01094 0.22607 0.51405 0.24648 0.51639 0.25858 0.51873 0.22210 0.51440 0.24906 0.51890 0.22643 0.51810 0.25287 0.51553 0.21728 0.50734 0.25868 0.50925 0.24967 0.51351 0.20992 0.51590 0.24681 0.50826 0.15812 0.48989 0.17434 0.51652 0.24188 0.48594 0.16863 0.51603 0.25206 0.51608 0.25379 0.48576 0.16427 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 39 40 41 O O O C C C C C C 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 -0.427718 -0.434079 -0.450792 0.282908 -0.377307 0.209377 0.039041 0.157594 -0.023102 0.296762 -0.201881 0.121037 -0.372959 -0.272553 -0.429431 -0.564942 0.426069 -0.859810 -0.516317 -0.391958 -0.452036 -0.274851 -0.251511 0.239475 0.225035 0.259166 0.236545 0.254673 0.229030 0.267184 0.233980 0.241073 0.276573 0.237289 0.333620 0.335776 0.241594 0.345436 0.231913 0.230131 0.349967 0.00000 -2.12689339e-01 5.78329512e-01 -1.43280138e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5406 1.4700 -0.3642 1.6080 -122.7111 -126.5191 -139.5555 4.4244 -7.1309 -0.3162 6.8841 3.0762 -9.9603 4.4244 -7.1309 -0.3162 68.7103 50.8875 -5.4474 -13.3944 6.6778 56.2267 -2.0041 -12.8155 -1.6363 -13.5993 -6748.9932 -2514.5564 -435.9039 -11.7421 -407.5653 112.0793 5.4659 12.7977 10.6653 -1468.4030 -1399.6279 -476.6685 22.9147 -25.2334 3.0956 0 -997.286931 7.34E-9 1.274E-5 5.11816,2.2870464,-7.4052063,3.2894372,-5.3016572,-0.2351228 C01 [X(C20H18O3)] -0.2126893 0.5783295 -0.1432801 @ -0.000002043 0.000013165 0.000004791 0.000022461 -0.000023902 0.000047453 -0.000033568 0.000010564 -0.000016300 -0.000002246 0.000006352 -0.000005610 0.000010005 -0.000004225 -0.000011275 0.000013430 -0.000017006 0.000005714 0.000008779 0.000000676 0.000001420 -0.000001842 0.000006926 -0.000009120 -0.000019712 0.000002799 0.000001382 0.000020562 -0.000006896 0.000006432 -0.000028571 0.000007904 -0.000049532 -0.000026223 -0.000005999 0.000000244 0.000001842 0.000007514 -0.000003706 0.000018739 0.000006956 0.000005545 -0.000018903 -0.000006782 0.000005575 0.000015704 0.000009809 0.000032132 -0.000008134 0.000010974 0.000001061 0.000004486 0.000005641 -0.000003122 0.000016075 -0.000007300 -0.000000782 0.000004562 0.000011776 0.000004978 0.000005072 -0.000011918 0.000001716 -0.000011378 -0.000020673 0.000002215 -0.000003856 0.000023468 -0.000005732 0.000001923 -0.000003287 0.000010085 0.000000446 -0.000002998 0.000016770 0.000004189 -0.000000979 0.000002538 -0.000000943 0.000000331 -0.000007929 -0.000004244 -0.000000024 -0.000006009 0.000010842 -0.000015827 -0.000002320 -0.000019033 0.000003959 -0.000007106 -0.000009093 -0.000005799 0.000002709 -0.000002503 -0.000000440 -0.000005721 0.000002227 -0.000002749 0.000013039 -0.000004536 -0.000000477 -0.000002624 0.000040417 0.000015415 -0.000015286 0.000000404 -0.000015362 0.000002659 -0.000000188 0.000000740 -0.000002142 -0.000012711 0.000000266 0.000001193 0.000000405 0.000009339 -0.000003357 -0.000001200 0.000003539 -0.000004938 0.000008356 -0.000005470 -0.000007037 288.2121999999998 AuxInfo=1/0/N:18,23,22,21,20,19,15,13,14,16,7,17,10,12,6,9,11,4,8,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:41OOOC3CC3C3C3C3C3CC3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;;s6s8;s7s8;s2s5;s8;s6;s11s13;s10;s3s9;s12;s7;s15s17;s12;s17;s20;s21s22;s5;s11;s13;s14;s15;s16;s16;s18;s18;s18;s19;s20;s1;s21;s2;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000051014 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C20H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:18,23,22,21,20,19,15,13,14,16,7,17,10,12,6,9,11,4,8,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:41OOOC3CC3C3C3C3C3CC3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;;s6s8;s7s8;s2s5;s8;s6;s11s13;s10;s3s9;s12;s7;s15s17;s12;s17;s20;s21s22;s5;s11;s13;s14;s15;s16;s16;s18;s18;s18;s19;s20;s1;s21;s2;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10948.inp" -scrdir="/scratch/" chk=000051014-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 000051014 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 16 16 16 12 12 12 12 12 12 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 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 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 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| 0.000064 0.000021 0.007248 0.001984 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.298530e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1856.4305749000 266 624 266 81 81 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 41 41 41 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 0 0 0 288.2121999999998 AuxInfo=1/0/N:18,23,22,21,20,19,15,13,14,16,7,17,10,12,6,9,11,4,8,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:41OOOC3CC3C3C3C3C3CC3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;;s6s8;s7s8;s2s5;s8;s6;s11s13;s10;s3s9;s12;s7;s15s17;s12;s17;s20;s21s22;s5;s11;s13;s14;s15;s16;s16;s18;s18;s18;s19;s20;s1;s21;s2;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.746528 0.000000 6.162619 6.683776 0.000000 2.395976 3.332463 4.706994 0.000000 1.485970 2.491717 5.813961 1.522421 0.000000 3.327397 3.702141 3.373465 1.438441 2.558473 0.000000 3.153164 4.382792 5.289381 1.406157 2.543806 2.462588 0.000000 4.963014 5.807546 3.465181 2.886863 4.406910 2.483276 2.518383 0.000000 4.527105 4.978631 2.529864 2.491366 3.874874 1.424586 2.873556 1.442410 0.000000 4.411379 5.500090 4.791026 2.462158 3.866383 2.835484 1.443645 1.448232 2.473989 0.000000 2.504452 1.492394 5.904055 2.592816 1.549327 2.947489 3.861438 5.261375 4.360825 5.027304 0.000000 6.337018 7.239118 3.692869 4.356500 5.873387 3.861307 3.840711 1.476432 2.579747 2.507925 6.717020 0.000000 3.592233 3.345816 3.461655 2.503235 2.890337 1.476543 3.796167 3.840013 2.521107 4.311675 2.494624 5.094375 0.000000 3.266187 2.460898 4.770675 2.920549 2.553882 2.502328 4.322405 4.983892 3.780619 5.173191 1.503941 6.330589 1.365086 0.000000 5.511655 6.642906 5.945163 3.775752 5.038869 4.275498 2.496250 2.499362 3.790975 1.446655 6.298490 2.864112 5.750284 6.575881 0.000000 5.736749 5.721326 1.489828 3.852696 5.071086 2.517750 4.379593 2.593620 1.520387 3.877809 5.189709 3.098841 2.889857 4.233141 5.054380 0.000000 7.126051 8.099466 5.127455 5.186788 6.672852 4.999032 4.318534 2.519636 3.858399 2.876297 7.682748 1.446415 6.343277 7.497792 2.450975 4.492352 0.000000 3.338723 4.833209 6.785102 2.552412 2.969590 3.870325 1.522043 3.897034 4.395074 2.558176 4.442352 5.051439 5.054823 5.289928 2.904827 5.900958 5.200645 0.000000 6.753317 7.799556 6.085468 4.926157 6.292796 5.138263 3.769210 2.882602 4.309210 2.467590 7.469379 2.497534 6.589348 7.570869 1.379317 5.287347 1.441278 4.280895 0.000000 7.170587 8.055864 3.088031 5.310572 6.788735 4.504113 5.051414 2.569263 3.109848 3.835781 7.450863 1.434470 5.463503 6.798424 4.281988 2.971413 2.455046 6.351664 3.776207 0.000000 8.501596 9.473629 5.861143 6.592865 8.087216 6.304616 5.743797 3.833920 5.059448 4.303114 9.064655 2.495715 7.578547 8.792474 3.742842 5.409252 1.428716 6.573320 2.481957 2.823276 0.000000 8.512013 9.418949 4.199139 6.667885 8.159134 5.903467 6.287023 3.848434 4.502182 4.970731 8.849556 2.475280 6.846842 8.189751 5.105358 4.232585 2.824076 7.487169 4.259925 1.403751 2.430850 0.000000 9.124861 10.065854 5.494949 7.233140 8.746944 6.691128 6.593572 4.358228 5.326944 5.174234 9.586356 2.882827 7.802272 9.102418 4.903095 5.312736 2.460746 7.598591 3.766843 2.458992 1.398961 1.422150 0.000000 2.135349 2.465036 6.751268 2.171608 1.109268 3.400292 2.722298 4.936343 4.611900 4.134222 2.124188 6.384076 3.845771 3.419784 5.085814 5.869730 6.998722 2.642095 6.412396 7.442575 8.427413 8.774164 9.223009 0.000000 2.590737 2.043334 6.743249 3.491132 2.168502 3.934965 4.690206 6.243628 5.358413 5.943381 1.105539 7.698682 3.358150 2.165596 7.176722 6.167867 8.654987 5.047932 8.394985 8.413212 10.043864 9.815475 10.569178 2.565603 0.000000 4.549009 4.248501 2.800422 3.482179 3.974065 2.219568 4.672139 4.175866 2.744802 4.944590 3.480337 5.213156 1.094972 2.113584 6.368225 2.518346 6.572141 6.021988 7.037014 5.293246 7.682376 6.614789 7.709910 4.940740 4.244095 0.000000 4.079020 2.968637 5.221718 4.013718 3.528268 3.497527 5.416868 5.953311 4.663000 6.240403 2.239735 7.238402 2.145493 1.095180 7.652871 4.851840 8.465234 6.357002 8.613474 7.571144 9.718673 8.938688 9.935397 4.330045 2.495191 2.443967 0.000000 5.557943 6.741694 6.924087 4.098137 5.123772 4.891047 2.703331 3.483276 4.655216 2.195294 6.479256 3.956561 6.336570 6.988206 1.092799 6.001346 3.438321 2.496375 2.138546 5.371211 4.614051 6.161622 5.860188 4.954894 7.273640 7.073354 8.081952 0.000000 5.845470 5.198951 2.120404 4.025236 5.025036 2.640670 4.787599 3.423326 2.167697 4.531398 4.825027 4.092591 2.533238 3.743516 5.768890 1.104877 5.427256 6.275694 6.116226 4.026656 6.368875 5.229252 6.292041 5.806210 5.795190 2.015463 4.213572 6.635002 0.000000 6.650767 6.490029 2.063227 4.594714 5.916872 3.392516 4.871205 2.731255 2.174243 4.094362 6.109321 2.765481 3.918467 5.233903 5.036371 1.100083 4.043980 6.361052 5.004989 2.461563 4.769741 3.538800 4.571971 6.612829 7.131088 3.563967 5.857291 6.044880 1.776459 0.000000 4.211954 4.949418 7.415444 3.206521 3.574782 4.461003 2.188613 4.361478 4.922420 2.990764 4.889099 5.438758 5.633449 5.823940 3.037187 6.369386 5.419562 1.107516 4.354187 6.810975 6.753072 7.884976 7.872266 2.986977 5.529668 6.607276 6.878382 2.413612 6.669735 6.712752 0.000000 3.892843 5.896456 7.143786 3.350197 3.856633 4.558086 2.175680 4.141330 4.878761 2.766926 5.383720 5.074106 5.815012 6.150463 2.724767 6.392394 5.025053 1.103962 4.002568 6.374922 6.308670 7.396588 7.387293 3.630043 5.930578 6.717289 7.216344 2.165443 6.916187 6.792188 1.782778 0.000000 2.651435 4.454693 7.202170 2.679125 2.500590 4.107916 2.180990 4.673667 4.917708 3.466333 3.975486 5.928311 5.053101 5.022827 3.977459 6.399022 6.206580 1.098403 5.350232 7.149550 7.590501 8.348751 8.558738 2.028776 4.374664 6.087124 6.025967 3.569237 6.668323 6.997504 1.788916 1.765106 0.000000 7.630641 8.679075 7.134593 5.893686 7.191927 6.200522 4.650472 3.977616 5.399801 3.464270 8.416516 3.482082 7.658291 8.602453 2.155525 6.345036 2.189426 4.900169 1.096408 4.639109 2.690370 4.873665 4.084411 7.204163 9.320995 8.125334 9.656190 2.473503 7.163788 5.990862 4.829038 4.492670 5.979455 0.000000 6.916310 7.781992 2.083934 5.195642 6.586831 4.178010 5.220517 2.826032 2.850238 4.217966 7.082822 2.199620 4.894659 6.251891 4.951687 2.363919 3.455096 6.622866 4.672229 1.094193 3.913554 2.149161 3.434600 7.365181 8.004655 4.557489 6.921767 6.026784 3.412858 2.075692 7.177126 6.737537 7.295734 5.609387 0.000000 0.993505 3.827092 7.037055 3.266586 2.031894 4.199797 4.007148 5.937322 5.465792 5.331847 2.678481 7.322881 4.261222 3.645134 6.370575 6.625653 8.086682 3.948181 7.650620 8.160260 9.469071 9.504558 10.113855 2.369149 2.354437 5.209528 4.285344 6.312450 6.644011 7.562805 4.720885 4.503944 3.062028 8.488950 7.886035 0.000000 9.180933 10.175405 6.947464 7.312870 8.770519 7.173992 6.321932 4.695360 6.000283 4.912105 9.827796 3.478362 8.504073 9.669990 4.057158 6.442370 2.177493 6.950887 2.684188 3.919377 1.096631 3.432294 2.171428 9.005450 10.796731 8.676258 10.630670 4.736862 7.373140 5.797210 7.023834 6.589331 8.004721 2.425160 5.008737 10.123557 0.000000 4.235312 0.992401 6.171529 3.218540 2.841702 3.341578 4.218351 5.308285 4.455370 5.136819 2.030508 6.678375 3.064292 2.517781 6.279801 5.082099 7.550268 4.878087 7.335396 7.463086 8.883103 8.794558 9.437706 2.902767 2.856258 3.881296 3.093332 6.479050 4.500910 5.758802 4.917240 5.951370 4.720685 8.225272 7.214724 4.507800 9.598580 0.000000 9.211393 10.101597 4.304055 7.447469 8.903442 6.551309 7.197944 4.727876 5.161085 5.942007 9.487667 3.459591 7.328725 8.690345 6.170611 4.624724 3.918808 8.452457 5.352496 2.161308 3.423434 1.095698 2.184978 9.593253 10.431183 6.946140 9.345847 7.233086 5.562889 3.932190 8.894935 8.377977 9.266813 5.948614 2.455600 10.196319 4.339560 9.469321 0.000000 10.201338 11.144559 6.384847 8.328007 9.841270 7.774674 7.667547 5.453397 6.399248 6.240963 10.677119 3.978092 8.856568 10.168690 5.872038 6.290610 3.456294 8.627157 4.650470 3.448979 2.172059 2.190058 1.095405 10.309577 11.660807 8.716052 10.980862 6.774331 7.246035 5.495065 8.872111 8.367159 9.601439 4.780289 4.330942 11.190015 2.512836 10.499357 2.521054 0.000000 5.470206 6.380344 0.990949 4.339256 5.308943 3.085748 5.033569 3.577250 2.570397 4.736889 5.420712 4.036550 3.065201 4.295121 5.977281 2.034967 5.462734 6.472048 6.281040 3.617478 6.308657 4.797071 6.048662 6.317165 6.163264 2.476272 4.740610 6.885868 2.563391 2.864040 7.211720 6.811674 6.769681 7.351395 2.657156 6.316811 7.373954 6.003420 4.952164 6.971629 0.000000 C20H18O3 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 0 0 0 288.2121999999998 AuxInfo=1/0/N:18,23,22,21,20,19,15,13,14,16,7,17,10,12,6,9,11,4,8,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:41OOOC3CC3C3C3C3C3CC3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;;s6s8;s7s8;s2s5;s8;s6;s11s13;s10;s3s9;s12;s7;s15s17;s12;s17;s20;s21s22;s5;s11;s13;s14;s15;s16;s16;s18;s18;s18;s19;s20;s1;s21;s2;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5020486 0.1756736 0.1395964 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= 15225 NPrTT= 78352 LenC2= 13395 LenP2D= 43033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.12D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 258 258 258 258 258 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -996.962878742924 -997.044652117285 -0.081773374361 -997.248123679964 -0.203471562679 -997.276504624359 -0.028380944395 -997.283216157964 -0.006711533606 -997.286585018001 -0.003368860037 -997.286619487041 -0.000034469040 -997.286639998844 -0.000020511803 -997.286640228804 -0.000000229961 -997.286946133830 -0.000305905025 -997.286956617653 -0.000010483823 -997.286955153172 0.000001464481 -997.286956861353 -0.000001708181 -997.286956875410 -0.000000014057 -997.286956876377 -0.000000000967 -997.286956876484 -0.000000000107 -997.286956876523 -0.000000000040 -997.286956876511 0.000000000012 -997.286956877 18 9.923363809778e+02 -6.036872327617e+03 2.190818414862e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234532 IEndB= 234532 NGot= 402653184 MDV= 402506315 LenX= 402506315 LenY= 402435118 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652504 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 1.46D+03 3.02D+01. AX will form 126 AO Fock derivatives at one time. 125 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 2.36D+02 1.69D+00. 124 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 1.36D+00 6.31D-02. 124 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 6.35D-04 1.37D-03. 91 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 1.00D-07 3.55D-05. 11 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 1.97D-11 5.17D-07. 2 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 1.02D-14 6.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 603 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 407.006 4.700 243.159 4.296 7.963 120.233 843.727 12.602 517.286 10.096 30.965 208.405 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7418.300S 2017-05-16T09:01:45.000+02:00 -18.76823 -18.76762 -18.76566 -9.96353 -9.96044 -9.94786 -9.92842 -9.92766 -9.92601 -9.92326 -9.92194 -9.92189 -9.92087 -9.91917 -9.91852 -9.91578 -9.90989 -9.90784 -9.90779 -9.90714 -9.90477 -9.89832 -9.89513 -0.93858 -0.92786 -0.92637 -0.81010 -0.78531 -0.75526 -0.73207 -0.72639 -0.69268 -0.68023 -0.65937 -0.65603 -0.65114 -0.59703 -0.59217 -0.57608 -0.55171 -0.54820 -0.52003 -0.51287 -0.47767 -0.47054 -0.46568 -0.45835 -0.44714 -0.43475 -0.43005 -0.42118 -0.40913 -0.40007 -0.39591 -0.38795 -0.38369 -0.38022 -0.37187 -0.36682 -0.36223 -0.35953 -0.34858 -0.34316 -0.33661 -0.32729 -0.32582 -0.31365 -0.30284 -0.30122 -0.29602 -0.28903 -0.28133 -0.27637 -0.26327 -0.24690 -0.24174 -0.22758 -0.22409 -0.21777 -0.20652 -0.18974 -0.09143 -0.07306 -0.05307 -0.02159 -0.00928 0.01901 0.04253 0.05342 0.05767 0.08296 0.08728 0.09661 0.10352 0.10585 0.10978 0.11102 0.11549 0.12304 0.13025 0.13503 0.13728 0.14157 0.14382 0.14947 0.15388 0.16148 0.17221 0.17621 0.18147 0.18486 0.19465 0.20085 0.20288 0.20867 0.21947 0.22436 0.23013 0.23173 0.23734 0.24254 0.25653 0.26219 0.26912 0.27683 0.28164 0.28730 0.29146 0.29447 0.30323 0.30695 0.31275 0.31513 0.32366 0.32670 0.32886 0.33883 0.34729 0.34915 0.35663 0.35993 0.36146 0.36734 0.37124 0.37322 0.38144 0.38780 0.39034 0.39397 0.39667 0.39913 0.40307 0.40947 0.41550 0.42754 0.43238 0.43284 0.43322 0.44667 0.45377 0.46060 0.46461 0.47761 0.49181 0.49626 0.50501 0.50786 0.53135 0.54317 0.54875 0.55041 0.55774 0.56567 0.57773 0.59312 0.59610 0.60459 0.61185 0.62714 0.63076 0.64311 0.64482 0.66065 0.66203 0.67627 0.68901 0.70448 0.70992 0.71854 0.72637 0.76165 0.77347 0.79527 0.80495 0.81131 0.85076 0.86769 0.86961 0.87937 0.89150 0.90848 0.91515 0.93400 0.94023 0.94355 0.95881 0.96365 0.97662 0.98352 0.99088 1.00687 1.00854 1.01578 1.03302 1.05236 1.05401 1.06821 1.09585 1.11476 1.11823 1.13559 1.15190 1.16202 1.18251 1.18918 1.20587 1.21667 1.23444 1.24076 1.25672 1.27570 1.28131 1.30952 1.31482 1.35249 1.38388 1.40416 1.45133 1.46151 1.49959 1.68235 1.72616 1.75641 22.27133 22.44852 22.48613 22.53165 22.57274 22.57738 22.59179 22.60695 22.62774 22.63660 22.64873 22.66140 22.69125 22.71143 22.73044 22.76070 22.77758 22.79258 22.80265 22.85981 41.49378 41.50036 41.52036 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 39 40 41 O O O C C C C C C 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 -0.427718 -0.434080 -0.450796 0.282954 -0.377284 0.209350 0.039046 0.157611 -0.022989 0.296570 -0.201879 0.121030 -0.372972 -0.272585 -0.429417 -0.564932 0.426002 -0.859805 -0.516278 -0.391954 -0.452011 -0.274861 -0.251509 0.239474 0.225037 0.259172 0.236558 0.254683 0.229030 0.267176 0.233984 0.241082 0.276575 0.237290 0.333625 0.335778 0.241591 0.345439 0.231913 0.230130 0.349968 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 18 19 20 21 22 23 O O O C C C C C C C C C C C C C C C C C C C C -0.091940 -0.088641 -0.100828 0.282954 -0.137810 0.209350 0.039046 0.157611 -0.022989 0.296570 0.023158 0.121030 -0.113800 -0.036027 -0.174735 -0.068726 0.426002 -0.108164 -0.278988 -0.058329 -0.210420 -0.042948 -0.021379 -0.00107 2.25302214e-01 -5.75409368e-01 -1.35411752e-01 4.07006289e+02 4.69987288e+00 2.43158595e+02 4.29554863e+00 7.96334323e+00 1.20232524e+02 -6.9080 -5.5300 -4.8173 -4.3806 -0.0302 -0.0004 35.8255 46.6637 70.9189 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.8146 46.6479 70.9145 88.1088 108.6467 120.2440 131.3927 153.6817 172.3259 190.6797 202.1819 231.1856 253.0663 262.9832 289.9779 298.0685 306.7610 319.6472 332.3826 347.8086 375.0702 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