Gaussian 09 GINC-KIMIK2131 CBGUSER 000051017 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:18,23,22,21,20,19,16,13,14,15,10,17,6,12,9,7,11,8,4,5,3,2,1/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:41OOOC3CC3C3C3C3C3CC3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;;s7s8;s6s8;s2s5;s8;s6;s11s13;s3s7;s9;s12;s10;s16s17;s12;s17;s20;s21s22;s5;s11;s13;s14;s15;s15;s16;s18;s18;s18;s19;s20;s1;s21;s2;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23104.inp" -scrdir="/scratch/" chk=000051017.chk nprocshared=8 mem=31GB #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 000051017 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 15 41 5 6 7 11 24 10 13 9 15 9 10 12 16 18 14 25 17 20 14 26 27 28 29 19 30 19 21 31 32 33 34 22 35 23 37 23 39 40 1.4297 0.9724 1.4269 0.9728 1.4179 0.9723 1.5118 1.3982 1.3986 1.5411 1.0959 1.4037 1.4655 1.405 1.5047 1.4176 1.4184 1.4408 1.3973 1.5008 1.501 1.0959 1.4195 1.4176 1.3394 1.0785 1.0867 1.0932 1.0932 1.3907 1.0845 1.3968 1.4053 1.096 1.0857 1.0948 1.0886 1.3977 1.0696 1.3912 1.0887 1.386 1.0865 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 15 5 5 6 1 1 1 4 4 11 4 4 10 4 4 9 9 9 10 7 7 8 6 6 8 2 2 2 5 5 14 8 8 17 6 6 14 11 11 13 3 3 3 7 7 28 9 9 19 12 12 19 10 10 10 31 31 32 16 16 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 15 15 15 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 10 13 13 9 15 15 10 12 12 8 16 16 8 18 18 5 14 25 14 25 25 17 20 20 14 26 26 13 27 27 7 28 29 28 29 29 19 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 40 107.5477 108.1492 107.1625 120.6816 120.2019 119.05 108.3075 108.7192 108.414 113.7576 110.6657 106.8452 119.6462 120.1558 120.1975 121.4517 118.4535 120.09 116.6948 119.1604 124.1447 120.6504 119.3877 119.9616 122.5047 114.0796 123.4107 109.8383 107.1886 107.0465 113.9495 109.9089 108.651 119.2144 124.1934 116.5921 120.5583 124.8065 114.3037 123.1361 117.4704 119.3362 108.8895 108.5907 109.9478 112.9818 113.7764 102.4298 120.9111 123.9588 115.0989 119.9245 120.6346 119.4409 108.3994 120.184 110.5309 97.8081 115.3693 104.3504 120.828 118.5228 120.6478 122.2048 128.2795 109.4199 121.0296 120.5444 118.426 119.9854 120.1186 119.8913 119.5535 120.1799 120.2664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 4 4 15 15 4 4 4 9 9 9 10 10 12 12 9 9 12 12 9 9 10 10 7 7 8 8 6 6 6 8 8 8 2 2 5 5 25 25 8 8 20 20 8 8 17 17 6 6 26 26 9 9 30 30 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 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 15 15 15 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 10 10 13 13 13 13 9 9 9 9 15 15 15 15 15 15 9 9 9 9 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 18 18 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 7 28 29 1 11 24 1 11 24 10 13 10 13 9 15 9 15 2 14 25 2 14 25 2 14 25 8 18 8 18 14 26 14 26 8 16 8 16 3 28 29 3 28 29 7 16 7 16 6 18 6 18 17 20 17 20 19 30 19 30 31 32 33 31 32 33 13 27 13 27 13 27 19 21 19 21 22 35 22 35 11 27 11 27 17 34 17 34 16 34 16 34 23 37 23 37 23 39 23 39 22 40 22 40 21 40 21 40 174.0891 -61.8439 53.9604 55.328 -68.9575 174.6203 179.6352 56.2357 -55.0897 96.87 -24.1259 -144.4186 -80.1345 158.8696 38.5769 -177.0995 2.6554 -0.0609 179.694 177.5031 -1.6997 0.45 -178.7529 150.4887 -89.2459 32.9651 -88.746 31.5193 153.7304 33.6761 153.9414 -83.8475 -0.3361 -179.5436 179.9091 0.7017 11.5289 -161.4729 -168.7176 18.2806 -0.4513 179.7597 178.7387 -1.0504 -90.7831 29.9552 146.2076 90.0028 -149.2589 -33.0064 0.0583 179.8462 -179.8573 -0.0695 0.3323 179.4655 -179.7567 -0.6235 0.0199 -179.9542 -179.8891 0.1369 179.8593 -2.2739 0.0688 177.9356 121.0448 9.9992 -111.6015 -58.1545 -169.2001 69.1992 101.5729 -81.2022 -20.169 157.0559 -143.0693 34.1556 0.0314 -179.9727 -179.9927 0.0033 179.9587 -3.9893 -0.0159 176.036 -1.8081 -178.9837 171.89 -5.2856 -0.0166 179.5532 -178.0628 1.507 -0.0338 -179.5945 179.9702 0.4095 -0.001 -179.9493 179.995 0.0467 0.0263 179.2381 -176.6883 2.5235 0.0109 -179.8159 179.9603 0.1335 -0.0232 179.8035 -179.2368 0.5899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 13424 LenP2D= 43194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.84D-05 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00271 0.00458 0.00699 0.00755 0.01276 0.01292 0.01403 0.01420 0.01479 0.01576 0.01659 0.01718 0.01801 0.01845 0.01909 0.01953 0.01978 0.02013 0.02027 0.02068 0.02110 0.02129 0.02158 0.02175 0.02192 0.02206 0.02239 0.02266 0.02348 0.03748 0.04126 0.04511 0.05451 0.06160 0.06532 0.06972 0.07250 0.07416 0.07861 0.08228 0.11399 0.13862 0.13931 0.14331 0.15388 0.15908 0.15951 0.15987 0.15990 0.15994 0.15996 0.16005 0.16021 0.16047 0.16174 0.16300 0.16437 0.17125 0.19369 0.21327 0.21752 0.21970 0.22431 0.22677 0.23995 0.24180 0.24363 0.24462 0.24825 0.24955 0.26969 0.27310 0.28002 0.30981 0.31389 0.32056 0.32472 0.34049 0.34146 0.34207 0.34363 0.34385 0.34472 0.34684 0.34953 0.34975 0.35189 0.35199 0.35299 0.35318 0.35461 0.35884 0.37169 0.37308 0.37467 0.38736 0.39678 0.40676 0.41221 0.41773 0.42362 0.43215 0.43616 0.44488 0.44819 0.45397 0.45790 0.45909 0.46472 0.46959 0.47562 0.52445 0.52842 0.52905 0.55342 0.58045 0.93668 RFO step: Lambda=-7.54021258D-07. 1 2 3 0.00155334 0.00000111 0.00000000 0.00000192 0.00000172 0.00000172 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 2.81085 1.87747 2.81681 1.87543 2.80958 1.87504 2.87775 2.71567 2.65228 2.93029 2.09679 2.69123 2.78517 2.71931 2.86404 2.73470 2.72443 2.78858 2.73499 2.88431 2.84405 2.09017 2.73281 2.70750 2.57978 2.06801 2.06966 2.08664 2.09650 2.60566 2.06542 2.72633 2.69976 2.07929 2.08412 2.09403 2.07170 2.65199 2.06057 2.64430 2.07229 2.68709 2.07044 2.06979 1.89061 1.88505 1.89408 2.09221 2.09780 2.09308 1.84403 1.94110 1.91780 2.00844 1.91887 1.83405 2.11279 2.06426 2.10607 2.08894 2.10887 2.08363 2.05989 2.05312 2.17005 2.10816 2.08585 2.08825 2.08633 2.05896 2.13200 1.92369 1.93169 1.78708 1.98210 1.89025 1.93885 2.08224 2.16291 2.03536 2.15395 2.06059 2.06851 2.10872 2.05999 2.11292 1.89338 1.93513 1.91855 1.92614 1.91734 1.87344 2.11963 2.06601 2.09480 2.08840 2.10129 2.09227 1.94183 1.92332 1.97793 1.86710 1.87997 1.86880 2.10516 2.10670 2.07042 2.12889 2.09364 2.05900 2.11418 2.06808 2.10050 2.10413 2.08604 2.09290 2.07697 2.10558 2.10004 3.11975 -0.97276 1.05055 1.36017 -0.84715 -2.91482 3.10467 0.98694 -1.08170 1.73941 -0.40906 -2.47529 -1.41671 2.71800 0.65177 -3.11080 0.01934 0.04529 -3.10776 3.12686 0.04914 -0.02927 -3.10699 2.61502 -1.48941 0.67305 -1.57234 0.60641 2.76887 0.54078 2.71953 -1.40120 0.06407 -2.96352 -3.06579 0.18980 0.17375 -2.95014 -2.97925 0.18004 -0.09584 2.99952 2.98281 -0.20501 -1.77652 0.34674 2.40910 1.42875 -2.73118 -0.66881 0.20137 -2.89392 -2.95583 0.23206 -0.18344 2.83921 2.97491 -0.28563 -0.24452 2.81576 2.88038 -0.34253 3.12623 -0.09493 -0.06107 3.00096 2.65647 0.58848 -1.50516 -0.36796 -2.43595 1.75359 1.72179 -1.36063 -0.45265 2.74812 -2.58846 0.61231 0.08826 -3.10666 -2.97788 0.11039 3.13550 -0.06912 -0.08541 2.99317 0.06170 -3.14088 -3.09768 -0.01707 -0.10421 3.08363 3.11825 0.02290 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-0.00037 -0.00023 0.00011 -0.00006 0.00032 0.00015 -0.00020 -0.00003 -0.00034 -0.00017 2.81136 1.87747 2.81709 1.87545 2.81001 1.87505 2.87749 2.71568 2.65207 2.93015 2.09675 2.69108 2.78508 2.71970 2.86398 2.73470 2.72462 2.78859 2.73521 2.88424 2.84412 2.09007 2.73279 2.70739 2.57982 2.06798 2.06969 2.08670 2.09638 2.60562 2.06540 2.72632 2.69980 2.07931 2.08423 2.09403 2.07171 2.65203 2.06056 2.64432 2.07230 2.68707 2.07046 2.06979 1.89025 1.88495 1.89378 2.09236 2.09753 2.09320 1.84405 1.94077 1.91759 2.00828 1.91887 1.83471 2.11270 2.06417 2.10626 2.08899 2.10822 2.08419 2.05995 2.05306 2.17006 2.10792 2.08606 2.08828 2.08643 2.05906 2.13188 1.92398 1.93152 1.78693 1.98198 1.89034 1.93893 2.08225 2.16293 2.03534 2.15379 2.06084 2.06844 2.10888 2.05989 2.11286 1.89366 1.93482 1.91863 1.92579 1.91742 1.87367 2.11958 2.06588 2.09498 2.08849 2.10133 2.09215 1.94191 1.92357 1.97775 1.86681 1.88009 1.86883 2.10512 2.10679 2.07039 2.12893 2.09371 2.05891 2.11418 2.06805 2.10054 2.10415 2.08601 2.09291 2.07693 2.10565 2.10002 3.11779 -0.97512 1.04868 1.35760 -0.84966 -2.91725 3.10539 0.98811 -1.08068 1.73803 -0.40993 -2.47690 -1.41791 2.71732 0.65034 -3.10983 0.01990 0.04607 -3.10738 3.12682 0.04975 -0.02913 -3.10619 2.61589 -1.48864 0.67390 -1.57182 0.60684 2.76938 0.54167 2.72033 -1.40032 0.06294 -2.96545 -3.06651 0.18829 0.17389 -2.95086 -2.97952 0.17892 -0.09654 2.99860 2.98142 -0.20663 -1.77580 0.34704 2.40952 1.43015 -2.73020 -0.66772 0.20171 -2.89337 -2.95560 0.23251 -0.18289 2.84060 2.97556 -0.28413 -0.24439 2.81610 2.88041 -0.34229 3.12580 -0.09538 -0.06172 3.00029 2.65589 0.58805 -1.50568 -0.36938 -2.43721 1.75225 1.72212 -1.36005 -0.45248 2.74854 -2.58837 0.61264 0.08772 -3.10695 -2.97861 0.10991 3.13569 -0.06862 -0.08501 2.99387 0.06118 3.14154 -3.09733 -0.01697 -0.10397 3.08349 3.11851 0.02279 0.08921 -3.09731 -2.99960 0.09706 -0.05536 3.11712 3.03305 -0.07765 0.00335 3.12875 -3.07673 0.04867 -0.02957 -3.13447 3.08056 -0.02434 0.05594 -3.12223 -3.06940 0.03563 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000210 0.000045 0.007157 0.001553 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.389092e-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 15 41 5 6 7 11 24 10 13 9 15 9 10 12 16 18 14 25 17 20 14 26 27 28 29 19 30 19 21 31 32 33 34 22 35 23 37 23 39 40 1.4874 0.9935 1.4906 0.9924 1.4868 0.9922 1.5228 1.4371 1.4035 1.5506 1.1096 1.4241 1.4738 1.439 1.5156 1.4471 1.4417 1.4757 1.4473 1.5263 1.505 1.1061 1.4461 1.4327 1.3652 1.0943 1.0952 1.1042 1.1094 1.3789 1.093 1.4427 1.4287 1.1003 1.1029 1.1081 1.0963 1.4034 1.0904 1.3993 1.0966 1.4219 1.0956 1.0953 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 11 15 5 5 6 1 1 1 4 4 11 4 4 10 4 4 9 9 9 10 7 7 8 6 6 8 2 2 2 5 5 14 8 8 17 6 6 14 11 11 13 3 3 3 7 7 28 9 9 19 12 12 19 10 10 10 31 31 32 16 16 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 15 15 15 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 10 13 13 9 15 15 10 12 12 8 16 16 8 18 18 5 14 25 14 25 25 17 20 20 14 26 26 13 27 27 7 28 29 28 29 29 19 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 40 108.3239 108.0054 108.523 119.8748 120.1952 119.9248 105.655 111.217 109.8816 115.0754 109.9431 105.0835 121.0539 118.2736 120.6692 119.6875 120.8291 119.3834 118.0231 117.6353 124.3349 120.7888 119.5103 119.6482 119.5376 117.9697 122.1545 110.219 110.6778 102.3924 113.5661 108.3035 111.0879 119.3036 123.9257 116.6173 123.4124 118.0631 118.517 120.8207 118.0289 121.0616 108.483 110.8747 109.9247 110.3594 109.8557 107.3404 121.4456 118.3738 120.0233 119.6562 120.395 119.8783 111.2587 110.1983 113.3273 106.9767 107.7146 107.0743 120.6169 120.7053 118.6261 121.9764 119.957 117.9719 121.1336 118.4925 120.3497 120.5579 119.5212 119.9143 119.0014 120.6411 120.3235 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 4 4 15 15 4 4 4 9 9 9 10 10 12 12 9 9 12 12 9 9 10 10 7 7 8 8 6 6 6 8 8 8 2 2 5 5 25 25 8 8 20 20 8 8 17 17 6 6 26 26 9 9 30 30 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 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 15 15 15 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 10 10 13 13 13 13 9 9 9 9 15 15 15 15 15 15 9 9 9 9 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 18 18 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 7 28 29 1 11 24 1 11 24 10 13 10 13 9 15 9 15 2 14 25 2 14 25 2 14 25 8 18 8 18 14 26 14 26 8 16 8 16 3 28 29 3 28 29 7 16 7 16 6 18 6 18 17 20 17 20 19 30 19 30 31 32 33 31 32 33 13 27 13 27 13 27 19 21 19 21 22 35 22 35 11 27 11 27 17 34 17 34 16 34 16 34 23 37 23 37 23 39 23 39 22 40 22 40 21 40 21 178.7485 -55.7351 60.1922 77.9323 -48.538 -167.0067 177.8846 56.5474 -61.9769 99.6611 -23.4374 -141.8236 -81.1718 155.7298 37.3436 -178.2356 1.1081 2.595 -178.0613 179.1561 2.8157 -1.6772 -178.0176 149.8298 -85.337 38.5627 -90.0884 34.7448 158.6445 30.9842 155.8174 -80.2829 3.671 -169.7974 -175.657 10.8746 9.9549 -169.0307 -170.6987 10.3156 -5.491 171.86 170.9026 -11.7463 -101.7871 19.8665 138.0315 81.8615 -156.4849 -38.3199 11.5378 -165.8096 -169.3568 13.2958 -10.5101 162.6748 170.4497 -16.3654 -14.01 161.3311 165.0337 -19.6253 179.1196 -5.4393 -3.4988 171.9423 152.2047 33.7174 -86.2395 -21.0823 -139.5695 100.4736 98.6511 -77.9582 -25.9352 157.4555 -148.3077 35.0829 5.0567 -177.9986 -170.6198 6.3248 179.6507 -3.9601 -4.8935 171.4958 3.535 180.0409 -177.4837 -0.9778 -5.9707 176.6792 178.6623 1.3122 5.09 -177.5057 -171.8707 5.5337 -3.1856 178.5961 173.7523 -4.466 0.1956 179.2597 -176.2624 2.8018 -1.7006 -179.5886 176.4848 -1.4032 3.2165 -178.8886 -175.844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:18,23,22,21,20,19,16,13,14,15,10,17,6,12,9,7,11,8,4,5,3,2,1/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:41OOOC3CC3C3C3C3C3CC3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;;s7s8;s6s8;s2s5;s8;s6;s11s13;s3s7;s9;s12;s10;s16s17;s12;s17;s20;s21s22;s5;s11;s13;s14;s15;s15;s16;s18;s18;s18;s19;s20;s1;s21;s2;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.601343 0.000000 4.159199 4.635516 0.000000 2.384841 3.251982 3.205359 0.000000 1.429668 2.429778 3.428112 1.511834 0.000000 3.291070 3.610823 4.437419 1.398241 2.529433 0.000000 3.136978 4.336652 2.378245 1.398606 2.523706 2.410463 0.000000 4.972087 5.693975 4.480579 2.857620 4.368549 2.474295 2.452445 0.000000 4.383648 5.437866 3.224424 2.445586 3.825995 2.810785 1.405030 1.417597 0.000000 4.479712 4.868736 4.935644 2.422224 3.814409 1.403709 2.771700 1.418412 2.414141 0.000000 2.415224 1.426920 4.671454 2.556971 1.541145 2.905235 3.830919 5.205621 4.982310 4.297398 0.000000 6.362866 7.052149 5.559162 4.297834 5.808427 3.812545 3.758755 1.440810 2.464944 2.526259 6.616437 0.000000 3.579800 3.282976 5.558849 2.482216 2.906659 1.465469 3.757003 3.806967 4.276196 2.487441 2.499002 5.013381 0.000000 3.236472 2.356930 5.633351 2.859241 2.550750 2.436678 4.254099 4.903811 5.096478 3.699083 1.501036 6.204038 1.339383 0.000000 3.248027 4.749073 1.417947 2.495081 2.876334 3.779743 1.504671 3.829287 2.521508 4.276139 4.353126 4.985238 4.976585 5.178321 0.000000 5.388253 6.592176 3.380828 3.710265 4.941315 4.207723 2.419365 2.437316 1.397293 3.703569 6.217300 2.817880 5.673189 6.459408 2.846432 0.000000 7.079907 7.969772 5.623827 5.117644 6.585672 4.939990 4.229065 2.467247 2.824364 3.795428 7.584790 1.419482 6.257640 7.368774 5.131722 2.424116 0.000000 5.586341 5.619511 6.387699 3.743738 4.962466 2.437580 4.267957 2.570709 3.827584 1.500781 5.081051 3.054127 2.755136 4.079446 5.771351 5.004395 4.471475 0.000000 6.652579 7.757324 4.678172 4.870405 6.210344 5.082855 3.700099 2.819921 2.425520 4.236059 7.400233 2.438093 6.516731 7.461653 4.235652 1.390744 1.396826 5.261216 0.000000 7.298280 7.755274 6.866084 5.250062 6.738023 4.436904 4.976010 2.526095 3.792729 3.033610 7.320063 1.417581 5.347590 6.640461 6.303175 4.233089 2.413703 2.825388 3.702548 0.000000 8.455950 9.300300 6.928619 6.501046 7.979929 6.222378 5.633790 3.760778 4.229389 4.977964 8.938661 2.454132 7.465342 8.635827 6.490056 3.699813 1.405306 5.371758 2.419856 2.770748 0.000000 8.636635 9.115832 7.963911 6.604730 8.103643 5.833599 6.211390 3.804187 4.927992 4.430748 8.714185 2.464754 6.724725 8.025247 7.445449 5.069481 2.799235 4.116492 4.195716 1.397699 2.399709 0.000000 9.150316 9.813019 7.991890 7.140802 8.650247 6.600507 6.487482 4.286122 5.104205 5.238301 9.440121 2.845900 7.668830 8.925671 7.526295 4.857879 2.434312 5.234820 3.700230 2.410602 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2.178003 4.588486 3.397389 4.798276 3.993515 5.832524 5.019733 4.994446 1.093232 3.845257 6.079321 6.246843 5.225242 7.093222 7.446760 8.289422 8.443918 2.112715 4.412992 6.015771 5.984908 0.000000 3.957867 5.835167 2.064800 3.373286 3.851957 4.546116 2.187587 4.118568 2.731410 4.821332 5.367460 5.063055 5.822012 6.128997 1.093220 2.565965 4.945803 6.311386 3.867420 6.441769 6.222085 7.460273 7.367373 3.586298 5.949167 6.730687 7.186029 1.704341 0.000000 5.470725 6.807155 2.922994 4.107584 5.098717 4.882490 2.712381 3.446059 2.195779 4.606719 6.484176 3.899036 6.328517 6.951567 2.520343 1.084479 3.368255 5.983196 2.095184 5.311880 4.514770 6.098209 5.769321 4.957371 7.271467 7.103144 8.035930 3.504328 1.957114 0.000000 6.425612 6.016574 6.666808 4.372323 5.635185 3.154733 4.755788 2.844142 4.155248 2.119424 5.712946 2.998209 3.509010 4.756437 6.241106 5.197281 4.364054 1.096012 5.281342 2.527406 5.112671 3.687247 4.846997 6.333797 6.686105 3.285772 5.337965 6.840145 6.780413 6.204747 0.000000 5.664057 5.316958 6.889270 4.044057 5.016035 2.648636 4.852476 3.530056 4.661581 2.251546 4.805421 4.127914 2.352912 3.582574 6.323010 5.924701 5.542602 1.085678 6.287648 3.836127 6.438509 5.056065 6.241458 5.889656 5.640795 1.777872 3.981837 6.674274 6.979237 6.850582 1.644157 0.000000 5.952768 6.480383 7.049182 4.354710 5.565450 3.114515 4.787512 2.949112 4.238346 2.145571 5.769730 3.162193 3.400106 4.728232 6.264878 5.308225 4.530927 1.094820 5.426440 2.712293 5.293941 3.868904 5.032308 6.452568 6.581746 2.982435 5.270680 6.701228 6.673080 6.314951 1.851514 1.722362 0.000000 7.469488 8.651780 5.153123 5.815105 7.077747 6.132724 4.555185 3.908142 3.399025 5.323425 8.333126 3.430690 7.578108 8.483498 4.818792 2.136584 2.164796 6.335143 1.088574 4.577168 2.658065 4.827233 4.046288 7.106881 9.214431 8.119689 9.529711 5.803913 4.267352 2.370840 6.315279 7.368398 6.467036 0.000000 7.276031 7.553769 7.322034 5.295089 6.711696 4.250424 5.302261 2.912144 4.308614 2.898207 7.088930 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13231 0.85946 0.94420 0.90851 1.07118 1.33108 1.05850 0.28172 0.50152 0.31902 1.13229 0.85949 0.94437 0.89602 1.12446 1.34725 0.99341 0.34329 0.53751 0.23897 1.13231 0.85948 0.94488 0.90350 1.30978 1.07465 1.07806 0.47692 0.28902 0.34222 1.17427 0.81363 0.74998 0.42313 0.90362 0.93686 0.78737 -0.08935 -0.16195 0.20637 1.17432 0.81389 0.73265 0.66777 0.90962 0.93669 0.75070 0.17505 0.20314 0.05457 1.17427 0.81367 0.74933 0.47746 0.93176 0.92221 0.78772 -0.10301 -0.14192 0.21737 1.17428 0.81367 0.75069 0.44042 0.93001 0.91082 0.78185 -0.04990 -0.10307 0.21329 1.17424 0.81362 0.74685 0.47855 0.92463 0.92867 0.79380 -0.11414 -0.09255 0.20536 1.17423 0.81367 0.75580 0.40463 0.94269 0.93687 0.78499 -0.08267 -0.26558 0.21304 1.17432 0.81368 0.75100 0.40529 0.93096 0.90642 0.76676 0.01229 -0.09663 0.20825 1.17437 0.81393 0.74180 0.60606 0.93915 0.90504 0.74254 0.22287 -0.00433 0.06241 1.17427 0.81368 0.75113 0.45183 0.92308 0.92911 0.78551 -0.10213 -0.09162 0.21351 1.17433 0.81391 0.75385 0.50642 0.93992 0.93357 0.76731 0.07109 0.15257 0.24423 1.17439 0.81397 0.75277 0.51357 0.94445 0.90753 0.75710 0.06455 0.08326 0.24629 1.17423 0.81408 0.73182 0.75144 0.97565 0.91104 0.76518 0.30981 0.19200 0.06205 1.17430 0.81389 0.74863 0.57450 0.93942 0.94895 0.75864 0.08956 0.15310 0.24549 1.17426 0.81373 0.75858 0.38077 0.94007 0.93806 0.77836 -0.18017 -0.29332 0.19872 1.17409 0.81417 0.71996 0.74815 0.95325 0.89264 0.92335 0.28264 0.18059 0.23001 1.17432 0.81389 0.74836 0.58193 0.94499 0.93494 0.75833 0.25525 0.11487 0.25208 1.17431 0.81388 0.75452 0.52248 0.93828 0.95312 0.75144 0.02249 0.12643 0.25555 1.17434 0.81394 0.75130 0.56125 0.92745 0.94475 0.76198 0.09145 0.19699 0.24905 1.17436 0.81402 0.75241 0.53161 0.93569 0.93980 0.75681 0.05945 0.12310 0.24757 1.17436 0.81407 0.75428 0.52600 0.94844 0.93100 0.75393 0.15038 -0.04441 0.23885 0.52051 0.21135 0.52177 0.25404 0.52370 0.24368 0.52063 0.24923 0.52563 0.20130 0.52639 0.26054 0.52224 0.23323 0.51376 0.24141 0.52158 0.22024 0.51293 0.24668 0.52031 0.23831 0.52718 0.21755 0.49986 0.16138 0.52036 0.23405 0.49452 0.15499 0.52167 0.24534 0.52148 0.24443 0.50012 0.15527 0.4980 0.7570 1.0938 1.4204 -122.7186 -108.6338 -145.2287 -7.0350 -7.9641 2.0729 2.8084 16.8933 -19.7017 -7.0350 -7.9641 2.0729 58.8632 45.8546 -7.3143 -11.4874 32.2126 54.5100 9.5081 -2.6440 8.4198 0.9036 -6625.7176 -1984.5245 -421.6639 -108.5140 -383.0894 -90.0903 -28.0135 17.9311 -0.3496 -1383.1240 -1415.2288 -506.8810 -9.3055 -8.3681 -7.2251 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:18,23,22,21,20,19,16,13,14,15,10,17,6,12,9,7,11,8,4,5,3,2,1/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:41OOOC3CC3C3C3C3C3CC3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;;s7s8;s6s8;s2s5;s8;s6;s11s13;s3s7;s9;s12;s10;s16s17;s12;s17;s20;s21s22;s5;s11;s13;s14;s15;s15;s16;s18;s18;s18;s19;s20;s1;s21;s2;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.743542 0.000000 4.391786 4.910771 0.000000 2.398744 3.348962 3.385064 0.000000 1.487435 2.494799 3.686460 1.522841 0.000000 3.342594 3.718497 4.620578 1.437070 2.562100 0.000000 3.147564 4.394959 2.436426 1.403526 2.537494 2.459153 0.000000 4.966579 5.816111 4.556805 2.877393 4.398663 2.476108 2.509347 0.000000 4.412382 5.508246 3.211232 2.457877 3.859061 2.833356 1.438998 1.447140 0.000000 4.549540 4.988325 5.094096 2.490941 3.878016 1.424139 2.872404 1.441705 2.476526 0.000000 2.507266 1.490594 4.940776 2.593277 1.550640 2.949529 3.857344 5.253666 5.021204 4.360142 0.000000 6.332184 7.252536 5.628568 4.343948 5.861772 3.854227 3.826267 1.475654 2.500564 2.579916 6.709702 0.000000 3.609975 3.356842 5.756559 2.498786 2.893940 1.473846 3.789436 3.832017 4.306707 2.518268 2.496808 5.088359 0.000000 3.279376 2.463985 5.908945 2.916491 2.556483 2.500359 4.315375 4.974808 5.166473 3.777360 1.505006 6.323238 1.365163 0.000000 3.286424 4.850844 1.486765 2.539120 2.946879 3.857227 1.515584 3.883023 2.551050 4.386659 4.430359 5.030054 5.037120 5.272424 0.000000 5.513787 6.639025 3.220722 3.770842 5.028143 4.271745 2.493418 2.502201 1.447297 3.791274 6.286821 2.863414 5.743050 6.565525 2.908178 0.000000 7.119508 8.114158 5.596278 5.177805 6.662076 4.994332 4.308390 2.521467 2.871568 3.858510 7.676597 1.446140 6.338314 7.491476 5.188220 2.451314 0.000000 5.778569 5.730370 6.510613 3.860226 5.084457 2.529177 4.382065 2.598146 3.880894 1.526312 5.198137 3.107802 2.903471 4.243092 5.897552 5.050313 4.493446 0.000000 6.752182 7.802276 4.513528 4.919645 6.281963 5.133318 3.763813 2.884595 2.465379 4.307444 7.459429 2.497476 6.582028 7.561321 4.280852 1.378856 1.442713 5.280500 0.000000 7.157488 8.077438 7.003509 5.294137 6.774749 4.497768 5.030804 2.567158 3.824523 3.114966 7.445730 1.432746 5.461801 6.795065 6.316771 4.277606 2.449627 3.003872 3.772540 0.000000 8.487547 9.494336 6.922548 6.581885 8.074372 6.298904 5.731551 3.834475 4.297224 5.058899 9.059041 2.494600 7.573421 8.786446 6.557439 3.743460 1.428654 5.411776 2.485161 2.814728 0.000000 8.491920 9.448025 8.078762 6.652855 8.144755 5.898446 6.268997 3.850802 4.963696 4.508171 8.845986 2.480283 6.845450 8.187032 7.454663 5.107135 2.827686 4.261105 4.264804 1.403372 2.430916 0.000000 9.105335 10.094073 8.052920 7.220136 8.733098 6.686318 6.578033 4.360030 5.167588 5.330001 9.582783 2.885058 7.799910 9.099110 7.573348 4.904118 2.462993 5.327574 3.770958 2.453663 1.399304 1.421946 0.000000 2.136856 2.465506 3.016369 2.168609 1.109572 3.396094 2.710195 4.916758 4.114857 4.602437 2.128637 6.361520 3.843936 3.421420 2.630397 5.058745 6.976204 5.865475 6.386719 7.419967 8.404690 8.753076 9.201256 0.000000 2.585323 2.037868 5.582018 3.488851 2.169134 3.933822 4.684552 6.233497 5.935919 5.356668 1.106071 7.686988 3.357225 2.164789 5.030441 7.165894 8.645047 6.177830 8.384439 8.400337 10.032478 9.802011 10.557042 2.579259 0.000000 4.563152 4.265792 6.734019 3.472707 3.975731 2.210739 4.659607 4.161566 4.933867 2.734450 3.485265 5.201255 1.094345 2.118432 5.998070 6.356293 6.561166 2.530640 7.024251 5.287183 7.671047 6.608323 7.701941 4.938237 4.245353 0.000000 4.090410 2.966326 6.950432 4.009418 3.529943 3.495683 5.409749 5.945332 6.234257 4.660253 2.239123 7.233005 2.146167 1.095215 6.338562 7.643049 8.460558 4.863154 8.604831 7.571163 9.714676 8.939111 9.934914 4.332678 2.492331 2.452876 0.000000 2.531932 4.526518 2.144688 2.652674 2.482102 4.072390 2.163497 4.626575 3.437229 4.880626 3.980385 5.867077 5.016070 4.999546 1.104203 3.968276 6.161133 6.371574 5.331090 7.063330 7.536742 8.261333 8.485526 2.087671 4.368566 6.036854 6.001111 0.000000 3.917126 5.935413 2.136701 3.351460 3.882064 4.544340 2.161019 4.084722 2.712924 4.848614 5.410030 4.992118 5.809090 6.160334 1.109419 2.662227 4.936258 6.365054 3.926400 6.280606 6.209923 7.293739 7.281421 3.665931 5.965116 6.697237 7.227756 1.783342 0.000000 5.560718 6.698814 2.543722 4.080608 5.097973 4.872051 2.693277 3.478183 2.189227 4.641886 6.444562 3.956184 6.311483 6.957262 2.509228 1.092971 3.444490 5.979748 2.145680 5.369710 4.624847 6.169938 5.870573 4.906271 7.245059 7.045561 8.050742 3.588097 2.145225 0.000000 6.687131 6.524464 6.840364 4.606988 5.935479 3.411769 4.873097 2.730463 4.091303 2.181323 6.132441 2.764292 3.945913 5.260173 6.360418 5.020356 4.031581 1.100315 4.983037 2.492859 4.759778 3.567312 4.579792 6.614656 7.153789 3.592518 5.887565 6.978476 6.746796 6.010102 0.000000 5.908153 5.210616 6.747074 4.037734 5.049801 2.668027 4.780799 3.411263 4.514771 2.169871 4.852938 4.084121 2.590199 3.789675 6.265471 5.733496 5.403445 1.102867 6.076404 4.054939 6.349544 5.255958 6.295105 5.803144 5.830720 2.103518 4.268722 6.655542 6.886445 6.572879 1.770777 0.000000 6.014461 6.351412 7.302187 4.422958 5.554096 3.063073 5.021797 3.231510 4.550978 2.212922 5.623043 3.560139 3.179325 4.508736 6.518544 5.732626 4.999059 1.108115 5.910282 3.091805 5.791220 4.259607 5.502929 6.455022 6.496093 2.546261 4.995126 6.902041 6.906754 6.692780 1.783425 1.778168 0.000000 7.632831 8.675655 4.956315 5.888055 7.181329 6.194312 4.647781 3.978479 3.463071 5.395209 8.404523 3.481773 7.648832 8.590695 4.908851 2.155657 2.190614 6.331281 1.096296 4.635993 2.695924 4.880292 4.090704 7.177380 9.310082 8.110266 9.644944 5.976094 4.426823 2.485617 5.958927 7.111734 6.965970 0.000000 6.900653 7.795581 7.368123 5.171388 6.567358 4.164445 5.192401 2.815741 4.200585 2.850047 7.071694 2.191344 4.888045 6.243548 6.577125 4.942573 3.445496 2.409180 4.664253 1.090406 3.901880 2.143345 3.426040 7.337767 7.985641 4.547791 6.917647 7.193459 6.646020 6.019484 2.123215 3.465150 2.177086 5.602740 0.000000 0.993516 3.798073 4.903379 3.269899 2.031930 4.195435 4.022389 5.940980 5.347519 5.472667 2.649161 7.319833 4.241467 3.614036 3.942145 6.396635 8.091735 6.642128 7.670548 8.141060 9.466126 9.480303 10.098114 2.395782 2.309970 5.183677 4.245136 3.016116 4.585866 6.346893 7.580405 6.677184 6.861099 8.517055 7.856551 0.000000 9.168158 10.195594 7.177285 7.304271 8.758986 7.169350 6.312868 4.696504 4.907973 5.999333 9.822878 3.477004 8.499267 9.664390 6.941946 4.058334 2.176776 6.440468 2.687245 3.910879 1.096610 3.431608 2.170550 8.983486 10.786912 8.665061 10.626846 7.963596 6.493682 4.750908 5.780922 7.344842 6.867153 2.431472 4.997288 10.127187 0.000000 4.209869 0.992437 4.789559 3.197308 2.806786 3.348836 4.176792 5.288800 5.097363 4.452222 2.030108 6.668862 3.099539 2.556730 4.834735 6.216986 7.530142 5.093730 7.286376 7.479129 8.874546 8.819816 9.450517 2.837440 2.860953 3.936699 3.147558 4.735658 5.915368 6.362288 5.795423 4.519007 5.823309 8.163419 7.233264 4.461576 9.582386 0.000000 9.185580 10.133030 9.091185 7.429603 8.886465 6.545396 7.176714 4.729596 5.933466 5.168072 9.483356 3.464668 7.327742 8.687730 8.413035 6.171557 3.922293 4.661808 5.357160 2.164517 3.423944 1.095631 2.185459 9.570944 10.414988 6.941174 9.347002 9.166214 8.270612 7.240902 3.974447 5.608102 4.447545 5.955646 2.455148 10.161326 4.339221 9.506620 0.000000 10.178377 11.175813 9.047810 8.314587 9.826606 7.770098 7.651371 5.455136 6.233931 6.402507 10.674126 3.980190 8.854933 10.166202 8.600731 5.872454 3.457978 6.306046 4.654079 3.444775 2.172542 2.189570 1.095284 10.287490 11.648342 8.709132 10.981547 9.525502 8.256606 6.785635 5.504035 7.251164 6.422780 4.786482 4.324097 11.171043 2.511726 10.516928 2.521563 0.000000 4.809129 5.477909 0.992229 4.210849 4.279151 5.520232 3.296023 5.479562 4.089714 6.047463 5.539097 6.501157 6.603120 6.640188 2.032805 3.928170 6.361821 7.483690 5.173876 7.888288 7.638072 8.923593 8.823743 3.473760 6.038401 7.611944 7.652275 2.387341 2.409065 3.070466 7.823407 7.721010 8.249087 5.471099 8.278036 5.179045 7.797747 5.476675 9.949368 9.788805 0.000000 0.4940724 0.1736017 0.1383109 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= 257 258 258 258 258 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 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= 13365 LenP2D= 42838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.15D-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= 257 257 257 257 257 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -996.871933476628 -996.979275054770 -0.107341578142 -997.213676159567 -0.234401104797 -997.230541129678 -0.016864970111 -997.235186252298 -0.004645122619 -997.236532616007 -0.001346363709 -997.236567454177 -0.000034838170 -997.236574054710 -0.000006600533 -997.236574469313 -0.000000414603 -997.236809292449 -0.000234823136 -997.236809843773 -0.000000551324 -997.236809633284 0.000000210489 -997.236809929752 -0.000000296468 -997.236809933697 -0.000000003945 -997.236809934065 -0.000000000367 -997.236809934093 -0.000000000028 -997.236809934208 -0.000000000115 -997.236809934107 0.000000000101 -997.236809934 18 9.941383307287e+02 -6.093369168059e+03 2.218221625137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284888. IVT= 234624 IEndB= 234624 NGot= 4160749568 MDV= 3529981629 LenX= 3529981629 LenY= 3529910432 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.95915732e-01 2.97834791e-01 4.30325974e-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 0.013761672 0.003622381 0.032630943 -0.027885655 0.009014751 -0.027175818 0.001250677 0.001075005 -0.038388682 -0.008243507 0.019460741 0.001761994 -0.001974454 -0.009561145 -0.012191925 0.007868285 -0.017177094 0.001719776 -0.025099028 0.008780946 0.005392416 -0.005359852 -0.013502951 0.001497517 -0.009913143 -0.003212633 -0.000082708 -0.010905744 -0.022942056 -0.000522337 0.014777657 -0.010302055 0.007240453 -0.002277343 -0.018159826 -0.000644117 -0.002119143 0.008480402 0.007967596 -0.021338916 -0.000017386 0.011628895 -0.002754103 -0.003016279 0.027485750 0.042529298 0.024594853 -0.002864294 0.013239950 -0.006458336 -0.001053836 0.010233546 -0.010507306 -0.011547891 -0.027524506 0.028545136 0.001563516 0.023232508 -0.011601345 0.003076214 0.016921068 -0.002053298 -0.000724677 -0.007779859 -0.007151589 0.000082982 0.018248378 0.015904239 -0.001341252 -0.001103481 0.004831103 -0.010600558 -0.006700705 0.003906660 -0.000272808 0.010878653 -0.005309489 -0.002801519 -0.006114393 -0.003591989 -0.001202465 -0.008187485 -0.009407565 0.008202226 0.012793358 0.001426839 0.006140885 -0.008338480 0.001857411 0.000150481 0.015532630 -0.001397599 0.002373126 -0.017632873 0.004778196 0.004491915 0.011844034 -0.003323436 -0.000235188 0.005299169 0.002249180 -0.000278488 -0.014774668 -0.000938355 -0.000073243 -0.016487304 0.004510719 0.005127228 -0.000132194 0.006357401 0.000248657 0.012782386 -0.000416064 -0.010967502 0.001047497 -0.006115873 -0.000175365 0.007240202 0.000388265 -0.000314049 -0.006834133 0.016379442 -0.005323848 0.042529298 0.012276392 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -997.281306381275 -997.281453469348 -0.000147088073 -997.281440066115 0.000013403233 -997.281459270845 -0.000019204731 -997.281665177288 -0.000205906442 -997.281664414882 0.000000762406 -997.281665684928 -0.000001270046 -997.281665803116 -0.000000118188 -997.281665827986 -0.000000024870 -997.281665828640 -0.000000000655 -997.281665828934 -0.000000000294 -997.281665828921 0.000000000014 -997.281665829 12 9.923366284688e+02 -6.028684421378e+03 2.187008215237e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284888. IVT= 234624 IEndB= 234624 NGot= 4160749568 MDV= 3529981629 LenX= 3529981629 LenY= 3529910432 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 -18.764917 -18.762186 -18.760573 -9.958889 -9.955829 -9.944924 -9.923823 -9.921969 -9.921212 -9.917757 -9.917744 -9.916741 -9.915973 -9.914103 -9.912970 -9.908785 -9.907770 -9.907247 -9.906592 -9.905783 -9.904916 -9.901891 -9.895313 -0.934364 -0.922616 -0.921437 -0.806665 -0.782572 -0.751063 -0.729766 -0.721993 -0.690430 -0.676489 -0.655662 -0.653742 -0.649787 -0.591483 -0.587748 -0.571664 -0.549235 -0.545942 -0.510441 -0.507935 -0.475407 -0.467242 -0.458503 -0.455345 -0.450855 -0.437405 -0.427727 -0.417932 -0.405006 -0.399080 -0.394999 -0.389648 -0.381578 -0.369151 -0.366741 -0.361566 -0.360429 -0.357594 -0.348771 -0.337082 -0.332899 -0.323347 -0.319222 -0.309345 -0.301041 -0.297479 -0.291255 -0.286210 -0.278128 -0.271798 -0.258044 -0.246477 -0.236777 -0.225576 -0.215932 -0.213328 -0.202874 -0.185111 -0.085143 -0.069493 -0.049543 -0.022485 -0.005314 0.032185 0.043234 0.047077 0.063331 0.082191 0.088031 0.098306 0.101073 0.110684 0.112207 0.117677 0.120871 0.126552 0.128120 0.130788 0.139295 0.144561 0.148164 0.153580 0.158140 0.164262 0.171807 0.178921 0.185692 0.189598 0.194455 0.198929 0.201925 0.210356 0.221671 0.224474 0.230527 0.231882 0.240715 0.249028 0.254482 0.259970 0.269701 0.279282 0.284973 0.294124 0.299910 0.303280 0.305974 0.313056 0.313982 0.319360 0.328769 0.333756 0.337254 0.343891 0.349985 0.353783 0.357620 0.361694 0.367041 0.372846 0.375235 0.377281 0.386151 0.387074 0.391722 0.399881 0.404721 0.405331 0.408816 0.415864 0.421518 0.429507 0.430689 0.433809 0.436466 0.451588 0.455796 0.464071 0.476017 0.481132 0.489675 0.500581 0.509689 0.515804 0.535020 0.550228 0.551572 0.553828 0.560656 0.573438 0.583146 0.592702 0.598798 0.610857 0.612378 0.629528 0.632889 0.645279 0.647852 0.657294 0.666392 0.677948 0.696705 0.705281 0.709111 0.718009 0.729013 0.761443 0.778426 0.793811 0.805441 0.820067 0.833270 0.860263 0.868057 0.881940 0.886119 0.897951 0.906885 0.929756 0.941305 0.946516 0.954837 0.972127 0.978763 0.990721 0.996426 1.001841 1.011365 1.019157 1.028681 1.046414 1.067631 1.074477 1.107282 1.115205 1.127398 1.133249 1.154740 1.165105 1.173132 1.192847 1.202580 1.220242 1.226586 1.240870 1.260031 1.281505 1.290668 1.315145 1.324660 1.363757 1.391393 1.398639 1.448083 1.464152 1.500450 1.670018 1.699703 1.754368 22.277315 22.448880 22.490607 22.536607 22.573015 22.579679 22.589107 22.612062 22.625558 22.642461 22.649261 22.664720 22.688468 22.711260 22.736021 22.759257 22.779198 22.793090 22.805311 22.866450 41.482763 41.505630 41.523519 29.118317 29.118423 29.119174 15.958567 15.957819 15.957935 15.954713 15.953473 15.953713 15.952208 15.953761 15.953267 15.952248 15.952636 15.953714 15.954914 15.955182 15.955384 15.954283 15.953928 15.953303 15.953222 15.955051 2.434054 2.546193 2.585735 1.483991 1.518052 1.545299 1.564055 1.572893 1.631207 1.646669 1.699454 1.573072 1.575635 1.614056 1.544214 1.518425 1.447077 1.575475 1.412084 1.465671 1.309799 1.517386 1.297534 1.432930 1.573329 1.342872 1.436983 1.330242 1.369077 1.267810 1.376243 1.176840 1.174352 1.347304 1.457018 1.423745 1.358970 1.375987 1.087531 1.199433 1.415000 1.599941 1.114138 1.552264 2.084907 1.732394 1.224571 1.704729 1.675867 1.815295 1.251180 1.239397 2.211035 1.713955 1.705191 2.243979 1.315541 1.315000 1.450328 1.496458 1.471613 1.548734 1.505628 1.538576 1.431269 1.677830 1.465627 1.388608 1.480525 1.629625 1.216965 1.389759 1.501938 1.228680 1.569395 1.394696 1.296262 1.355188 1.167408 1.653846 1.447619 1.396286 1.366787 1.443107 1.309260 1.399799 1.805354 1.453007 1.674811 1.423435 1.611230 1.854814 1.325769 1.248738 1.548178 1.364196 1.260129 1.629796 1.142001 1.508931 1.501871 1.452120 1.582049 1.649753 1.411498 1.772404 1.683911 1.671100 1.448361 1.641548 2.000830 1.783602 1.522900 2.023096 1.717631 1.661370 1.864365 2.007740 1.710657 1.744897 1.935399 2.012529 1.829871 1.727892 1.759273 1.818791 1.916649 2.110311 1.707937 1.726457 1.859574 2.043071 1.973347 2.059753 2.042861 1.834366 2.244605 1.987379 2.009059 2.034494 2.144300 2.023453 1.977717 1.814087 2.059409 1.802949 2.226338 2.403196 2.225365 1.941690 2.201922 2.019209 2.075861 2.222631 2.601822 2.116106 2.938656 2.497877 2.869594 2.280994 2.761212 2.889909 2.396922 2.746603 2.314887 2.413199 2.246106 2.386494 2.361640 2.617979 2.362680 2.359670 2.378437 2.585015 3.068902 3.023125 2.739285 2.814961 2.948089 2.608281 2.668091 2.961332 2.790879 2.792765 2.841676 2.877708 2.936052 2.917213 2.935432 2.757903 2.849183 2.727262 2.833099 2.573867 2.659418 2.724610 2.810094 2.738896 2.806934 2.697666 2.685388 3.046659 2.927492 2.939004 2.858769 2.865392 2.742789 3.195867 3.173512 3.107033 3.209972 2.977372 3.027380 2.863154 2.910695 2.955058 2.908704 4.734059 4.828313 4.910745 57.412728 57.408540 57.407317 57.405825 57.402248 57.404941 57.405963 57.400376 57.401728 57.403303 57.396782 57.406319 57.401947 57.408593 57.390743 57.399044 57.397734 57.378374 57.402728 57.394254 105.852185 105.848709 105.847274 9.923366284688D+02 PT5969.900S 2017-05-16T07:48:41.000+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 -0.407477 -0.417054 -0.410828 0.256057 -0.418387 0.171123 0.137933 0.140974 0.322331 0.127667 -0.203848 0.151627 -0.357203 -0.257884 -0.687306 -0.446483 0.490944 -0.918849 -0.578967 -0.312508 -0.472489 -0.334821 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0.21093 1.17439 0.81375 0.74796 0.46009 0.91325 0.89075 0.76500 0.04713 -0.04572 0.19172 1.17445 0.81396 0.73943 0.62299 0.93106 0.89423 0.72596 0.19545 0.01329 0.09287 1.17434 0.81374 0.74726 0.49823 0.90524 0.90928 0.78466 -0.10045 -0.05408 0.18360 1.17439 0.81394 0.75362 0.55147 0.93374 0.93041 0.74618 0.02975 0.16079 0.25880 1.17440 0.81407 0.74985 0.53435 0.93389 0.90105 0.76057 0.06814 0.07059 0.25558 1.17435 0.81408 0.73231 0.75308 0.97073 0.87079 0.76114 0.30832 0.16527 0.07808 1.17435 0.81393 0.75049 0.57970 0.93166 0.93240 0.75861 0.05553 0.17692 0.23273 1.17435 0.81380 0.75443 0.45283 0.92339 0.91158 0.77221 -0.16963 -0.23846 0.18824 1.17418 0.81423 0.71921 0.76179 0.94414 0.87699 0.91364 0.28194 0.17090 0.22927 1.17436 0.81394 0.74918 0.58150 0.93997 0.91305 0.76533 0.22027 0.11067 0.24929 1.17437 0.81395 0.75255 0.55111 0.93098 0.91253 0.77416 0.04661 0.16779 0.23434 1.17438 0.81398 0.75134 0.56919 0.91642 0.92919 0.76870 0.09549 0.18415 0.24769 1.17440 0.81411 0.75284 0.53574 0.92183 0.91452 0.77203 0.01711 0.12779 0.23725 1.17440 0.81413 0.75340 0.54210 0.93988 0.90355 0.76474 0.14521 -0.00769 0.22415 0.51332 0.22710 0.51658 0.26387 0.51864 0.23376 0.51471 0.25264 0.51754 0.21149 0.51577 0.26843 0.51605 0.20610 0.51073 0.21538 0.51206 0.24522 0.50811 0.26573 0.51589 0.24804 0.52089 0.21871 0.48993 0.17602 0.51647 0.24141 0.48578 0.16819 0.51640 0.25583 0.51610 0.25363 0.48995 0.16782 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 -0.431877 -0.430971 -0.446861 0.227043 -0.381463 0.196190 0.160419 0.148225 0.264414 0.041682 -0.203676 0.138172 -0.353080 -0.262506 -0.628149 -0.406331 0.417255 -0.886274 -0.517553 -0.358377 -0.450529 -0.267624 -0.253866 0.259584 0.219557 0.247599 0.232656 0.270974 0.215798 0.277857 0.273891 0.242725 0.226159 0.236074 0.260393 0.334046 0.242127 0.346035 0.227773 0.230267 0.342222 0.00000 1.81882541e-01 2.00721321e-02 3.76884007e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4623 0.0510 0.9579 1.0649 -122.5173 -110.3506 -143.7127 -3.6803 -7.7958 2.6892 3.0096 15.1763 -18.1859 -3.6803 -7.7958 2.6892 74.3497 47.5668 -14.2847 -14.0104 18.5331 59.5192 0.2160 -5.7131 7.7138 -19.3261 -6856.2564 -2046.4887 -473.2456 -59.1653 -383.6023 -95.9400 -6.7738 21.5288 46.0549 -1435.5368 -1394.4249 -518.7578 -18.9855 4.7960 -1.4941 0 -997.2816658 8.527E-9 5.154E-5 2.2375462,11.2831889,-13.5207351,-2.7362098,-5.796018,1.9993436 C01 [X(C20H18O3)] 0.1818825 0.0200721 0.376884 @ -0.000013619 -0.000026252 0.000194499 -0.000040306 -0.000013212 -0.000098835 -0.000059013 0.000050163 -0.000139955 -0.000050939 0.000053370 0.000002476 0.000055772 -0.000001852 -0.000204082 0.000014584 -0.000018432 -0.000033457 -0.000163488 -0.000036668 0.000005397 0.000016802 0.000001916 0.000012041 0.000120223 -0.000018324 0.000035759 -0.000098169 -0.000010498 0.000001649 0.000019194 0.000054635 0.000136460 0.000069219 -0.000021562 0.000003387 0.000063972 -0.000031482 0.000035702 0.000017724 -0.000009064 -0.000007340 0.000025276 -0.000070031 0.000143438 0.000111216 0.000054553 -0.000062328 -0.000016715 0.000013787 -0.000007226 0.000097332 0.000035922 0.000082890 -0.000004635 -0.000023640 0.000022356 -0.000104048 0.000071966 -0.000037246 -0.000019539 0.000038040 -0.000000383 0.000049991 0.000013085 -0.000003610 -0.000016715 -0.000033871 0.000007715 0.000019280 0.000021759 0.000047690 0.000026499 -0.000028571 -0.000023679 -0.000022081 0.000007004 -0.000015705 -0.000005486 -0.000010989 0.000007772 -0.000042643 -0.000033043 0.000001552 -0.000039941 -0.000018596 -0.000014454 -0.000000819 -0.000012329 0.000007054 0.000005187 -0.000006374 -0.000009257 -0.000006794 -0.000032287 -0.000053662 0.000007839 0.000010781 0.000009017 -0.000003779 0.000007239 -0.000015633 -0.000043965 -0.000029955 -0.000022256 0.000001000 0.000021097 -0.000031061 0.000001878 0.000004162 -0.000002240 0.000012426 0.000019405 0.000008954 0.000004567 -0.000001975 -0.000008310 0.000005522 0.000004037 -0.000004255 0.000007192 0.000006087 0.000029164 288.2121999999998 AuxInfo=1/0/N:18,23,22,21,20,19,16,13,14,15,10,17,6,12,9,7,11,8,4,5,3,2,1/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:41OOOC3CC3C3C3C3C3CC3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;;s7s8;s6s8;s2s5;s8;s6;s11s13;s3s7;s9;s12;s10;s16s17;s12;s17;s20;s21s22;s5;s11;s13;s14;s15;s15;s16;s18;s18;s18;s19;s20;s1;s21;s2;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000051017 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:18,23,22,21,20,19,16,13,14,15,10,17,6,12,9,7,11,8,4,5,3,2,1/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:41OOOC3CC3C3C3C3C3CC3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;;s7s8;s6s8;s2s5;s8;s6;s11s13;s3s7;s9;s12;s10;s16s17;s12;s17;s20;s21s22;s5;s11;s13;s14;s15;s15;s16;s18;s18;s18;s19;s20;s1;s21;s2;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24523.inp" -scrdir="/scratch/" chk=000051017-Freq.chk nprocshared=8 mem=31GB #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 000051017 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| 0.000222 0.000053 0.031042 0.007643 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.520329e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1852.0578905915 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:18,23,22,21,20,19,16,13,14,15,10,17,6,12,9,7,11,8,4,5,3,2,1/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:41OOOC3CC3C3C3C3C3CC3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;;s7s8;s6s8;s2s5;s8;s6;s11s13;s3s7;s9;s12;s10;s16s17;s12;s17;s20;s21s22;s5;s11;s13;s14;s15;s15;s16;s18;s18;s18;s19;s20;s1;s21;s2;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.743542 0.000000 4.391786 4.910772 0.000000 2.398744 3.348962 3.385065 0.000000 1.487436 2.494798 3.686461 1.522842 0.000000 3.342594 3.718497 4.620579 1.437070 2.562100 0.000000 3.147564 4.394959 2.436427 1.403526 2.537494 2.459153 0.000000 4.966578 5.816111 4.556804 2.877393 4.398662 2.476108 2.509347 0.000000 4.412382 5.508246 3.211232 2.457877 3.859062 2.833356 1.438999 1.447140 0.000000 4.549539 4.988325 5.094095 2.490940 3.878015 1.424139 2.872403 1.441705 2.476526 0.000000 2.507267 1.490593 4.940777 2.593277 1.550640 2.949529 3.857345 5.253666 5.021205 4.360142 0.000000 6.332184 7.252537 5.628568 4.343949 5.861772 3.854227 3.826267 1.475655 2.500564 2.579917 6.709702 0.000000 3.609974 3.356841 5.756559 2.498785 2.893939 1.473845 3.789436 3.832017 4.306707 2.518267 2.496808 5.088359 0.000000 3.279376 2.463985 5.908946 2.916491 2.556482 2.500358 4.315375 4.974808 5.166473 3.777359 1.505006 6.323238 1.365162 0.000000 3.286425 4.850844 1.486766 2.539121 2.946880 3.857227 1.515584 3.883022 2.551050 4.386658 4.430359 5.030054 5.037120 5.272425 0.000000 5.513788 6.639026 3.220723 3.770843 5.028144 4.271746 2.493419 2.502201 1.447297 3.791274 6.286822 2.863414 5.743051 6.565525 2.908178 0.000000 7.119508 8.114158 5.596278 5.177805 6.662076 4.994333 4.308391 2.521467 2.871568 3.858510 7.676598 1.446140 6.338314 7.491476 5.188219 2.451314 0.000000 5.778569 5.730369 6.510613 3.860226 5.084456 2.529177 4.382065 2.598146 3.880893 1.526312 5.198137 3.107802 2.903471 4.243091 5.897552 5.050313 4.493445 0.000000 6.752182 7.802276 4.513528 4.919645 6.281963 5.133319 3.763814 2.884595 2.465379 4.307445 7.459429 2.497476 6.582028 7.561321 4.280852 1.378856 1.442713 5.280500 0.000000 7.157487 8.077438 7.003509 5.294137 6.774750 4.497769 5.030804 2.567158 3.824523 3.114966 7.445730 1.432745 5.461801 6.795064 6.316771 4.277606 2.449627 3.003872 3.772540 0.000000 8.487547 9.494336 6.922548 6.581884 8.074372 6.298905 5.731551 3.834476 4.297224 5.058899 9.059041 2.494599 7.573421 8.786445 6.557439 3.743460 1.428654 5.411776 2.485160 2.814728 0.000000 8.491919 9.448025 8.078762 6.652854 8.144755 5.898447 6.268997 3.850802 4.963696 4.508171 8.845987 2.480282 6.845450 8.187032 7.454663 5.107135 2.827686 4.261105 4.264804 1.403372 2.430916 0.000000 9.105334 10.094073 8.052920 7.220136 8.733098 6.686318 6.578033 4.360031 5.167588 5.330001 9.582783 2.885057 7.799909 9.099110 7.573348 4.904118 2.462993 5.327574 3.770958 2.453662 1.399304 1.421946 0.000000 2.136856 2.465506 3.016370 2.168609 1.109572 3.396094 2.710196 4.916758 4.114858 4.602436 2.128637 6.361521 3.843936 3.421420 2.630398 5.058746 6.976204 5.865475 6.386720 7.419967 8.404691 8.753076 9.201256 0.000000 2.585323 2.037868 5.582018 3.488851 2.169133 3.933821 4.684552 6.233497 5.935919 5.356668 1.106071 7.686988 3.357225 2.164790 5.030440 7.165894 8.645047 6.177830 8.384439 8.400337 10.032477 9.802011 10.557042 2.579258 0.000000 4.563151 4.265792 6.734020 3.472707 3.975731 2.210739 4.659607 4.161566 4.933867 2.734450 3.485265 5.201255 1.094346 2.118431 5.998070 6.356294 6.561166 2.530640 7.024251 5.287183 7.671046 6.608323 7.701941 4.938237 4.245353 0.000000 4.090410 2.966326 6.950433 4.009418 3.529942 3.495683 5.409749 5.945332 6.234258 4.660252 2.239123 7.233006 2.146168 1.095215 6.338562 7.643050 8.460558 4.863154 8.604832 7.571163 9.714676 8.939112 9.934914 4.332678 2.492331 2.452877 0.000000 2.531932 4.526518 2.144689 2.652674 2.482103 4.072389 2.163496 4.626574 3.437229 4.880625 3.980385 5.867077 5.016069 4.999546 1.104203 3.968277 6.161133 6.371574 5.331091 7.063330 7.536742 8.261333 8.485526 2.087671 4.368566 6.036854 6.001111 0.000000 3.917126 5.935413 2.136701 3.351461 3.882065 4.544341 2.161020 4.084722 2.712925 4.848614 5.410031 4.992119 5.809090 6.160334 1.109419 2.662228 4.936259 6.365054 3.926401 6.280607 6.209923 7.293740 7.281422 3.665932 5.965116 6.697237 7.227757 1.783342 0.000000 5.560717 6.698814 2.543722 4.080608 5.097973 4.872051 2.693277 3.478183 2.189227 4.641886 6.444562 3.956184 6.311482 6.957262 2.509228 1.092971 3.444491 5.979748 2.145680 5.369711 4.624847 6.169939 5.870573 4.906272 7.245059 7.045561 8.050742 3.588097 2.145224 0.000000 6.687130 6.524464 6.840363 4.606987 5.935478 3.411769 4.873097 2.730463 4.091302 2.181323 6.132441 2.764291 3.945913 5.260172 6.360418 5.020356 4.031581 1.100314 4.983036 2.492859 4.759777 3.567312 4.579792 6.614656 7.153788 3.592518 5.887565 6.978476 6.746796 6.010102 0.000000 5.908153 5.210617 6.747074 4.037734 5.049801 2.668027 4.780800 3.411263 4.514771 2.169871 4.852939 4.084121 2.590199 3.789675 6.265471 5.733497 5.403445 1.102866 6.076404 4.054939 6.349544 5.255957 6.295104 5.803144 5.830720 2.103519 4.268722 6.655542 6.886446 6.572880 1.770777 0.000000 6.014461 6.351412 7.302188 4.422957 5.554096 3.063073 5.021797 3.231510 4.550977 2.212922 5.623043 3.560139 3.179325 4.508736 6.518544 5.732627 4.999059 1.108116 5.910282 3.091805 5.791220 4.259606 5.502928 6.455022 6.496094 2.546261 4.995126 6.902041 6.906755 6.692780 1.783425 1.778168 0.000000 7.632831 8.675655 4.956314 5.888055 7.181329 6.194312 4.647782 3.978479 3.463071 5.395209 8.404524 3.481774 7.648832 8.590695 4.908851 2.155657 2.190614 6.331280 1.096296 4.635994 2.695924 4.880293 4.090705 7.177381 9.310082 8.110266 9.644945 5.976094 4.426823 2.485617 5.958927 7.111734 6.965970 0.000000 6.900652 7.795581 7.368123 5.171388 6.567358 4.164445 5.192401 2.815742 4.200585 2.850047 7.071694 2.191343 4.888045 6.243547 6.577124 4.942573 3.445496 2.409180 4.664253 1.090406 3.901880 2.143345 3.426040 7.337767 7.985640 4.547791 6.917648 7.193459 6.646020 6.019483 2.123215 3.465150 2.177086 5.602740 0.000000 0.993517 3.798073 4.903379 3.269900 2.031930 4.195435 4.022389 5.940980 5.347520 5.472666 2.649162 7.319833 4.241467 3.614037 3.942145 6.396636 8.091735 6.642128 7.670548 8.141060 9.466126 9.480303 10.098114 2.395781 2.309970 5.183677 4.245136 3.016116 4.585866 6.346892 7.580405 6.677185 6.861099 8.517055 7.856550 0.000000 9.168157 10.195594 7.177284 7.304271 8.758986 7.169350 6.312868 4.696504 4.907972 5.999333 9.822878 3.477004 8.499267 9.664389 6.941945 4.058334 2.176775 6.440467 2.687245 3.910878 1.096609 3.431608 2.170550 8.983486 10.786912 8.665060 10.626846 7.963596 6.493682 4.750908 5.780921 7.344842 6.867153 2.431473 4.997287 10.127186 0.000000 4.209869 0.992438 4.789560 3.197308 2.806785 3.348835 4.176792 5.288799 5.097364 4.452222 2.030108 6.668862 3.099539 2.556730 4.834736 6.216987 7.530142 5.093730 7.286376 7.479129 8.874546 8.819816 9.450517 2.837441 2.860953 3.936699 3.147558 4.735658 5.915368 6.362288 5.795423 4.519007 5.823309 8.163419 7.233264 4.461577 9.582386 0.000000 9.185580 10.133030 9.091185 7.429603 8.886465 6.545396 7.176714 4.729597 5.933465 5.168073 9.483357 3.464668 7.327743 8.687730 8.413035 6.171557 3.922293 4.661808 5.357160 2.164517 3.423944 1.095631 2.185458 9.570944 10.414988 6.941174 9.347002 9.166214 8.270612 7.240902 3.974447 5.608102 4.447545 5.955646 2.455148 10.161326 4.339220 9.506620 0.000000 10.178376 11.175813 9.047809 8.314587 9.826606 7.770098 7.651371 5.455136 6.233930 6.402507 10.674126 3.980189 8.854933 10.166201 8.600731 5.872453 3.457978 6.306046 4.654079 3.444774 2.172542 2.189570 1.095283 10.287490 11.648341 8.709131 10.981547 9.525502 8.256606 6.785635 5.504034 7.251164 6.422780 4.786481 4.324097 11.171042 2.511725 10.516928 2.521562 0.000000 4.809129 5.477909 0.992229 4.210850 4.279152 5.520233 3.296024 5.479562 4.089714 6.047463 5.539098 6.501158 6.603119 6.640189 2.032805 3.928170 6.361822 7.483690 5.173877 7.888288 7.638072 8.923593 8.823743 3.473761 6.038401 7.611944 7.652275 2.387341 2.409064 3.070466 7.823407 7.721010 8.249087 5.471099 8.278036 5.179045 7.797747 5.476675 9.949368 9.788804 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:18,23,22,21,20,19,16,13,14,15,10,17,6,12,9,7,11,8,4,5,3,2,1/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:41OOOC3CC3C3C3C3C3CC3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;;s7s8;s6s8;s2s5;s8;s6;s11s13;s3s7;s9;s12;s10;s16s17;s12;s17;s20;s21s22;s5;s11;s13;s14;s15;s15;s16;s18;s18;s18;s19;s20;s1;s21;s2;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4940724 0.1736017 0.1383109 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= 13365 LenP2D= 42838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.15D-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= 256 257 257 257 257 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -996.952261094454 -997.036924767860 -0.084663673406 -997.250540097624 -0.213615329764 -997.273090349933 -0.022550252309 -997.278522690089 -0.005432340156 -997.281451352685 -0.002928662596 -997.281485866814 -0.000034514129 -997.281497770250 -0.000011903437 -997.281498566197 -0.000000795947 -997.281694463495 -0.000195897298 -997.281694722956 -0.000000259462 -997.281694682839 0.000000040117 -997.281694990654 -0.000000307815 -997.281694998520 -0.000000007866 -997.281694998995 -0.000000000475 -997.281694999082 -0.000000000087 -997.281694999113 -0.000000000030 -997.281694999080 0.000000000032 -997.281694999 18 9.923365102581e+02 -6.028684226788e+03 2.187008130939e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640285328. IVT= 235064 IEndB= 235064 NGot= 4160749568 MDV= 3529981189 LenX= 3529981189 LenY= 3529909992 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= 35511 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= 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= 4160748888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640062407. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 1.42D+03 2.99D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 2.30D+02 1.72D+00. 123 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 1.30D+00 6.76D-02. 123 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 4.62D-04 1.10D-03. 91 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 6.00D-08 2.81D-05. 9 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 8.90D-12 4.44D-07. 2 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 8.46D-15 7.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 594 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 404.997 5.702 246.559 -4.081 -7.083 119.516 830.336 21.756 514.732 -11.853 -28.448 207.245 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3415.400S 2017-05-16T07:56:06.000+02:00 -18.76492 -18.76219 -18.76057 -9.95889 -9.95583 -9.94492 -9.92383 -9.92197 -9.92121 -9.91776 -9.91775 -9.91674 -9.91597 -9.91411 -9.91297 -9.90879 -9.90777 -9.90724 -9.90659 -9.90578 -9.90492 -9.90189 -9.89531 -0.93436 -0.92261 -0.92144 -0.80667 -0.78257 -0.75106 -0.72977 -0.72200 -0.69043 -0.67649 -0.65566 -0.65374 -0.64979 -0.59148 -0.58775 -0.57166 -0.54924 -0.54594 -0.51044 -0.50793 -0.47541 -0.46724 -0.45850 -0.45534 -0.45085 -0.43741 -0.42773 -0.41793 -0.40501 -0.39908 -0.39500 -0.38965 -0.38158 -0.36915 -0.36674 -0.36157 -0.36043 -0.35759 -0.34877 -0.33708 -0.33290 -0.32335 -0.31922 -0.30934 -0.30104 -0.29748 -0.29125 -0.28621 -0.27813 -0.27180 -0.25804 -0.24648 -0.23678 -0.22558 -0.21593 -0.21333 -0.20287 -0.18511 -0.08514 -0.06949 -0.04954 -0.02249 -0.00532 0.03218 0.04323 0.04708 0.06333 0.08219 0.08803 0.09831 0.10107 0.11068 0.11221 0.11767 0.12087 0.12655 0.12812 0.13079 0.13929 0.14456 0.14817 0.15358 0.15814 0.16426 0.17181 0.17892 0.18569 0.18960 0.19445 0.19893 0.20192 0.21036 0.22167 0.22448 0.23052 0.23188 0.24072 0.24903 0.25448 0.25996 0.26971 0.27928 0.28497 0.29412 0.29992 0.30328 0.30598 0.31305 0.31399 0.31936 0.32878 0.33376 0.33726 0.34390 0.34998 0.35379 0.35762 0.36170 0.36704 0.37284 0.37523 0.37727 0.38615 0.38708 0.39172 0.39989 0.40472 0.40533 0.40881 0.41587 0.42151 0.42950 0.43069 0.43381 0.43646 0.45159 0.45580 0.46407 0.47602 0.48113 0.48967 0.50057 0.50969 0.51580 0.53501 0.55023 0.55157 0.55383 0.56066 0.57343 0.58315 0.59271 0.59879 0.61086 0.61238 0.62953 0.63289 0.64528 0.64785 0.65729 0.66639 0.67795 0.69670 0.70528 0.70911 0.71800 0.72901 0.76144 0.77842 0.79381 0.80544 0.82006 0.83327 0.86027 0.86806 0.88194 0.88612 0.89795 0.90688 0.92975 0.94131 0.94651 0.95484 0.97213 0.97876 0.99072 0.99642 1.00184 1.01137 1.01915 1.02868 1.04642 1.06764 1.07447 1.10729 1.11520 1.12739 1.13325 1.15474 1.16511 1.17313 1.19284 1.20258 1.22025 1.22660 1.24087 1.26003 1.28151 1.29066 1.31514 1.32468 1.36376 1.39139 1.39864 1.44809 1.46416 1.50045 1.67001 1.69970 1.75437 22.27731 22.44888 22.49061 22.53661 22.57302 22.57968 22.58911 22.61206 22.62556 22.64246 22.64926 22.66472 22.68847 22.71126 22.73602 22.75926 22.77920 22.79309 22.80531 22.86645 41.48277 41.50563 41.52352 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 -0.431856 -0.430984 -0.446850 0.226957 -0.381475 0.196057 0.160523 0.148318 0.264296 0.041771 -0.203623 0.138132 -0.353066 -0.262549 -0.628173 -0.406343 0.417252 -0.886282 -0.517525 -0.358350 -0.450528 -0.267632 -0.253863 0.259586 0.219552 0.247607 0.232673 0.270979 0.215802 0.277863 0.273893 0.242734 0.226161 0.236073 0.260401 0.334046 0.242127 0.346039 0.227775 0.230264 0.342217 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 -0.097810 -0.084945 -0.104633 0.226957 -0.121889 0.196057 0.160523 0.148318 0.264296 0.041771 0.015929 0.138132 -0.105458 -0.029877 -0.141392 -0.128480 0.417252 -0.143493 -0.281451 -0.097949 -0.208401 -0.039858 -0.023599 0.00000 1.81210759e-01 1.29847254e-02 3.77484616e-01 4.04997240e+02 5.70243983e+00 2.46559216e+02 -4.08064664e+00 -7.08326441e+00 1.19515686e+02 -5.4072 -5.1993 -0.0008 -0.0003 -0.0002 6.7687 36.9087 40.4512 55.4905 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 36.8550 40.3956 55.4887 72.6337 80.2461 107.5624 130.0920 173.5160 196.8288 220.1955 232.9521 244.9115 262.6298 275.0134 279.6842 297.9112 315.8947 324.8296 339.5813 356.6366 380.5982 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