Gaussian 09 GINC-KIMIK2029 CBGUSER 000096626 EM64L-G09RevD.01 29-Jun-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 172.13849999999996 0 1 AuxInfo=1/0/N:10,11,12,13,14,7,8,2,3,9,4,5,6,1/E:(1,2,3,4)(6,7)(8,9)(11,12)/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:34OCCC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4s5;s4;s5;s7s8;s2;s2;s3;s3;s9;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17175.inp" -scrdir="/scratch/" chk=000096626.chk nprocshared=4 mem=7GB #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 000096626 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 2 3 3 3 3 4 4 5 5 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 34 4 10 11 15 5 12 13 16 6 7 6 8 9 17 9 18 14 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1.3639 0.9718 1.4934 1.5397 1.5397 1.0945 1.4935 1.5396 1.5397 1.0968 1.3949 1.3949 1.3947 1.3949 1.3948 1.0871 1.3949 1.087 1.4914 1.0957 1.0957 1.0953 1.0953 1.0955 1.0957 1.0953 1.0954 1.0958 1.0957 1.0955 1.0953 1.0953 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 10 10 11 5 5 5 12 12 13 2 2 6 3 3 6 1 1 4 4 4 9 5 5 9 7 7 8 2 2 2 19 19 20 2 2 2 22 22 23 3 3 3 25 25 26 3 3 3 28 28 29 9 9 9 31 31 32 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 34 10 11 15 11 15 15 12 13 16 13 16 16 6 7 7 6 8 8 4 5 5 9 17 17 9 18 18 8 14 14 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 108.6082 112.4032 112.4081 111.272 109.894 104.614 105.7694 112.4053 112.4118 110.0378 109.8998 105.8337 105.8409 120.7862 119.207 120.0068 120.7804 119.2133 120.0063 120.0028 120.0021 119.9951 119.9925 120.671 119.3365 119.993 120.6772 119.3297 120.0063 120.016 119.9776 110.8024 110.5414 112.0548 107.8366 107.8497 107.5889 112.0836 110.5148 110.7629 107.5968 107.8865 107.8306 112.0653 110.5052 110.7929 107.6198 107.8511 107.8413 110.7881 110.4996 112.0604 107.8448 107.8508 107.6327 111.1556 111.1804 110.0626 106.9505 108.7066 108.6826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 10 10 11 11 15 15 4 4 4 11 11 11 15 15 15 4 4 4 10 10 10 15 15 15 12 12 13 13 16 16 5 5 5 13 13 13 16 16 16 5 5 5 12 12 12 16 16 16 2 2 7 7 2 2 6 6 3 3 8 8 3 3 6 6 4 4 17 17 5 5 18 18 7 7 7 8 8 8 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 6 6 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 6 6 6 6 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 14 14 14 14 14 14 4 5 6 7 6 7 6 7 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 6 8 6 8 6 8 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 5 1 5 9 17 9 17 1 4 1 4 9 18 9 18 8 14 8 14 7 14 7 14 31 32 33 31 32 33 -46.0714 133.8565 -117.729 62.2979 117.6531 -62.32 -0.7704 179.2565 55.4233 174.9131 -65.0876 -178.5851 -59.0954 60.9039 -65.4418 54.0479 174.0472 64.9161 -175.0735 -55.6339 -61.0726 58.9377 178.3774 -173.4685 -53.4581 65.9816 -117.6557 62.3033 117.714 -62.327 0.0226 179.9816 -65.2812 174.6981 55.2321 60.7214 -59.2993 -178.7653 174.5758 54.5551 -64.9109 -55.2493 -174.7131 65.2569 178.7518 59.2881 -60.742 64.902 -54.5617 -174.5918 -0.0403 -179.9681 179.9326 0.0047 179.9591 0.0874 -0.0142 -179.8859 0.0403 179.9681 -179.9184 0.0095 -179.9735 -0.0794 -0.0142 179.8799 0.0095 179.9807 179.8828 -0.1459 0.0047 -179.9665 -179.8908 0.1379 -149.0556 -30.0293 90.4506 30.9156 149.9419 -89.5782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38580 LenC2= 7300 LenP2D= 24307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.74D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00096 0.00240 0.00244 0.00246 0.00255 0.00506 0.00856 0.01574 0.01637 0.01718 0.02022 0.02152 0.02161 0.02181 0.02291 0.02479 0.03864 0.04065 0.04571 0.05048 0.05391 0.05415 0.05419 0.05434 0.05486 0.05488 0.05497 0.05501 0.05597 0.05752 0.07172 0.07228 0.14402 0.15436 0.15658 0.15922 0.15991 0.15996 0.16000 0.16000 0.16000 0.16001 0.16003 0.16008 0.16010 0.16035 0.16067 0.16102 0.16164 0.16271 0.16284 0.16937 0.18211 0.18403 0.21384 0.22883 0.23508 0.24389 0.25142 0.25390 0.27983 0.28453 0.28622 0.28933 0.29199 0.31967 0.33269 0.34024 0.34114 0.34157 0.34158 0.34164 0.34173 0.34178 0.34188 0.34191 0.34195 0.34207 0.34212 0.34219 0.34255 0.34289 0.34479 0.34885 0.35039 0.35171 0.35547 0.40383 0.42650 0.43138 0.45377 0.46529 0.48302 0.50575 0.53120 RFO step: Lambda=-5.85738344D-09. 1 2 3 0.00132326 0.00000327 0.00000000 0.00000315 0.00000003 0.00000003 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 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 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 2.67919 1.86993 2.90167 2.93323 2.93358 2.10493 2.89488 2.93297 2.93304 2.08608 2.68939 2.67882 2.68869 2.66870 2.66903 2.07439 2.67794 2.07481 2.87240 2.08736 2.09010 2.08831 2.08836 2.09011 2.08744 2.09065 2.09059 2.08797 2.08798 2.09062 2.09064 2.08968 2.08653 2.09286 1.92244 1.94758 1.94582 1.92005 1.94120 1.85141 1.85295 1.94256 1.94203 1.87631 1.93534 1.88225 1.88232 2.14081 2.08759 2.05479 2.11170 2.11405 2.05744 2.13554 2.02132 2.12632 2.13521 2.07451 2.07346 2.13505 2.07255 2.07559 2.05754 2.11550 2.11010 1.94049 1.93293 1.93267 1.89416 1.87907 1.88252 1.93162 1.93343 1.94073 1.88311 1.87888 1.89408 1.94242 1.92785 1.93850 1.88150 1.88242 1.88906 1.93846 1.92814 1.94217 1.88915 1.88229 1.88155 1.94653 1.94546 1.94509 1.88038 1.86797 1.87455 -0.00180 3.14137 -2.06211 1.07923 2.03872 -1.10312 -0.01210 3.12924 0.99967 3.10708 -1.08853 -3.09860 -0.99119 1.09640 -1.09131 1.01610 3.10368 1.08889 -3.10633 -0.99854 -1.09702 0.99095 3.09874 -3.10335 -1.01539 1.09241 -2.05960 1.08452 2.05548 -1.08358 -0.00196 -3.14102 -1.09205 3.10180 1.00555 1.07983 -1.00950 -3.10576 3.13708 1.04775 -1.04851 -1.00898 -3.10551 1.08826 3.10203 1.00550 -1.08391 1.04482 -1.05171 -3.14112 -0.00067 3.13925 3.14117 -0.00209 3.14021 -0.00098 -0.00163 3.14037 0.00301 -3.13702 -3.14103 0.00212 3.14069 -0.00088 0.00156 -3.14001 0.00509 -3.12584 -3.13691 0.01534 -0.00505 3.12591 3.13652 -0.01570 -2.32612 -0.22357 1.87056 0.82645 2.92900 -1.26005 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00033 -0.00007 -0.00033 0.00009 0.00034 0.00010 0.00036 0.00534 0.00525 0.00534 0.00507 0.00498 0.00508 2.67920 1.86994 2.90167 2.93320 2.93359 2.10495 2.89492 2.93297 2.93304 2.08608 2.68939 2.67882 2.68867 2.66869 2.66903 2.07439 2.67795 2.07480 2.87240 2.08736 2.09011 2.08831 2.08836 2.09011 2.08744 2.09065 2.09059 2.08797 2.08798 2.09063 2.09064 2.08972 2.08652 2.09284 1.92239 1.94760 1.94577 1.92007 1.94122 1.85140 1.85294 1.94257 1.94206 1.87627 1.93539 1.88222 1.88230 2.14085 2.08756 2.05478 2.11168 2.11405 2.05746 2.13556 2.02131 2.12632 2.13522 2.07453 2.07344 2.13503 2.07254 2.07562 2.05754 2.11547 2.11013 1.94049 1.93294 1.93270 1.89416 1.87906 1.88250 1.93163 1.93343 1.94071 1.88311 1.87888 1.89408 1.94242 1.92786 1.93850 1.88149 1.88242 1.88906 1.93847 1.92815 1.94219 1.88913 1.88228 1.88153 1.94656 1.94542 1.94512 1.88032 1.86794 1.87463 -0.00164 3.14150 -2.06242 1.07907 2.03841 -1.10329 -0.01239 3.12909 0.99970 3.10710 -1.08850 -3.09860 -0.99120 1.09639 -1.09132 1.01609 3.10367 1.08887 -3.10634 -0.99855 -1.09704 0.99093 3.09872 -3.10337 -1.01540 1.09239 -2.05958 1.08446 2.05541 -1.08373 -0.00199 -3.14114 -1.09214 3.10172 1.00546 1.07981 -1.00952 -3.10578 3.13704 1.04772 -1.04854 -1.00891 -3.10543 1.08834 3.10203 1.00551 -1.08390 1.04485 -1.05167 -3.14109 -0.00056 3.13939 3.14114 -0.00209 3.14010 -0.00109 -0.00159 3.14040 0.00297 -3.13709 -3.14099 0.00214 3.14072 -0.00087 0.00150 -3.14009 0.00501 -3.12618 -3.13698 0.01502 -0.00497 3.12625 3.13662 -0.01535 -2.32079 -0.21833 1.87590 0.83152 2.93399 -1.25498 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.009226 0.001323 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.613109e-08 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 1 1 2 2 2 2 3 3 3 3 4 4 5 5 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 34 4 10 11 15 5 12 13 16 6 7 6 8 9 17 9 18 14 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1.4178 0.9895 1.5355 1.5522 1.5524 1.1139 1.5319 1.5521 1.5521 1.1039 1.4232 1.4176 1.4228 1.4122 1.4124 1.0977 1.4171 1.0979 1.52 1.1046 1.106 1.1051 1.1051 1.106 1.1046 1.1063 1.1063 1.1049 1.1049 1.1063 1.1063 1.1058 1.1041 1.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 4 10 10 11 5 5 5 12 12 13 2 2 6 3 3 6 1 1 4 4 4 9 5 5 9 7 7 8 2 2 2 19 19 20 2 2 2 22 22 23 3 3 3 25 25 26 3 3 3 28 28 29 9 9 9 31 31 32 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 34 10 11 15 11 15 15 12 13 16 13 16 16 6 7 7 6 8 8 4 5 5 9 17 17 9 18 18 8 14 14 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 110.148 111.5882 111.4872 110.0107 111.2227 106.0781 106.166 111.3003 111.2703 107.5044 110.887 107.8448 107.849 122.6592 119.6102 117.7306 120.9913 121.1259 117.8827 122.3576 115.813 121.8294 122.3388 118.8609 118.8003 122.3294 118.7482 118.9225 117.8884 121.209 120.8997 111.182 110.749 110.7336 108.5277 107.6626 107.8603 110.6739 110.7772 111.1954 107.8943 107.6522 108.5227 111.2927 110.4574 111.0678 107.8023 107.8546 108.2354 111.0658 110.474 111.2783 108.24 107.8471 107.8049 111.5281 111.4665 111.4457 107.7379 107.0268 107.4036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 10 10 11 11 15 15 4 4 4 11 11 11 15 15 15 4 4 4 10 10 10 15 15 15 12 12 13 13 16 16 5 5 5 13 13 13 16 16 16 5 5 5 12 12 12 16 16 16 2 2 7 7 2 2 6 6 3 3 8 8 3 3 6 6 4 4 17 17 5 5 18 18 7 7 7 8 8 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 6 6 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 6 6 6 6 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 14 14 14 14 14 4 5 6 7 6 7 6 7 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 6 8 6 8 6 8 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 5 1 5 9 17 9 17 1 4 1 4 9 18 9 18 8 14 8 14 7 14 7 14 31 32 33 31 32 -0.1029 179.987 -118.15 61.8353 116.8102 -63.2044 -0.6933 179.2921 57.2766 178.0224 -62.368 -177.5366 -56.7908 62.8188 -62.5276 58.2182 177.8278 62.3886 -177.9797 -57.2121 -62.8546 56.777 177.5447 -177.8091 -58.1774 62.5902 -118.0065 62.1387 117.7703 -62.0846 -0.1122 -179.967 -62.57 177.7202 57.6136 61.8695 -57.8402 -177.9469 179.7415 60.0317 -60.0749 -57.8103 -177.9325 62.3529 177.7332 57.6109 -62.1037 59.8637 -60.2585 -179.9732 -0.0387 179.866 179.9757 -0.1196 179.9205 -0.0563 -0.0934 179.9298 0.1727 -179.7379 -179.9679 0.1215 179.9484 -0.0504 0.0891 -179.9096 0.2914 -179.0977 -179.7318 0.8791 -0.2895 179.1016 179.7092 -0.8997 -133.277 -12.8098 107.1751 47.3523 167.8195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.13849999999996 AuxInfo=1/0/N:10,11,12,13,14,7,8,2,3,9,4,5,6,1/E:(1,2,3,4)(6,7)(8,9)(11,12)/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:34OCCC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4s5;s4;s5;s7s8;s2;s2;s3;s3;s9;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.843048 0.000000 2.842830 5.022700 0.000000 2.389239 1.493368 3.790032 0.000000 2.389123 3.789972 1.493455 2.415800 0.000000 1.363900 2.511598 2.511496 1.394859 1.394736 0.000000 3.661326 2.491758 4.283081 1.394900 2.789717 2.416085 0.000000 3.661222 4.282920 2.491915 2.789644 1.394900 2.415972 2.416000 0.000000 4.153600 3.776876 3.777134 2.415835 2.415949 2.789700 1.394772 1.394895 0.000000 3.928027 1.539704 5.999508 2.520614 4.746097 3.585629 3.085389 5.068871 4.380551 0.000000 3.926544 1.539744 5.998346 2.520720 4.745440 3.585170 3.085700 5.068244 4.380319 2.520901 0.000000 3.926254 5.998242 1.539627 4.745386 2.520652 3.584962 5.068365 3.085616 4.380480 7.151783 6.691400 0.000000 3.927679 5.999519 1.539710 4.746237 2.520819 3.585549 5.069163 3.085998 4.381135 6.694300 7.151947 2.520901 0.000000 5.645000 4.990606 4.990369 3.781853 3.781631 4.281100 2.500167 2.499789 1.491400 5.381609 5.381761 5.381340 5.381670 0.000000 2.373386 1.094481 4.990667 2.148019 4.002175 2.610523 3.408318 4.798000 4.562799 2.102126 2.117705 6.005807 6.001455 5.890113 0.000000 2.349606 4.967233 1.096835 3.980536 2.134478 2.588476 4.779731 3.399415 4.549792 5.981480 5.980270 2.120146 2.120314 5.879418 4.696619 0.000000 4.547426 2.703379 5.370058 2.162074 3.876759 3.405696 1.087095 3.396634 2.147766 2.955990 2.955229 6.116714 6.118389 2.695446 3.768381 5.849110 0.000000 4.547313 5.369825 2.703646 3.876614 2.162082 3.405552 3.396502 1.087025 2.147747 6.118002 6.116488 2.955260 2.956892 2.694628 5.867881 3.766186 4.286000 0.000000 3.788905 2.183932 5.714022 2.755034 4.582572 3.520939 3.374442 4.979841 4.471120 1.095704 3.482340 7.019168 6.193516 5.516888 2.476089 5.669635 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-1232.5384 -442.6572 4.7475 -2.2133 -19.2913 -23.1114 -1.1785 4.7491 -638.7924 -569.1918 -277.4791 -1.0745 5.3815 -0.2926 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:10,11,12,13,14,7,8,2,3,9,4,5,6,1/E:(1,2,3,4)(6,7)(8,9)(11,12)/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:34OCCC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4s5;s4;s5;s7s8;s2;s2;s3;s3;s9;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.012074 0.000000 2.829174 5.167430 0.000000 2.489022 1.535498 3.890585 0.000000 2.406475 3.907781 1.531904 2.487076 0.000000 1.417767 2.596472 2.572090 1.423165 1.422795 0.000000 3.753489 2.553082 4.365423 1.417568 2.833525 2.431540 0.000000 3.696833 4.369169 2.564695 2.834070 1.412213 2.428586 2.423931 0.000000 4.252300 3.871381 3.881639 2.479182 2.478512 2.836087 1.412388 1.417106 0.000000 4.100361 1.552201 6.135492 2.553614 4.851039 3.662485 3.130850 5.135346 4.449224 0.000000 4.081037 1.552383 6.125480 2.552234 4.843542 3.651365 3.140990 5.135265 4.455083 2.561981 0.000000 3.917783 6.136836 1.552062 4.837596 2.546172 3.637907 5.138470 3.146928 4.466846 7.281392 6.808384 0.000000 3.916881 6.130568 1.552097 4.832803 2.545745 3.635742 5.133620 3.145887 4.465249 6.812858 7.269746 2.556485 0.000000 5.771919 5.104598 5.117465 3.871665 3.867454 4.356007 2.555402 2.555571 1.520007 5.470340 5.472554 5.485111 5.492923 0.000000 2.532809 1.113883 5.119558 2.183816 4.109405 2.688968 3.470320 4.881419 4.661411 2.146562 2.147908 6.132441 6.121357 6.012268 0.000000 2.268250 5.054522 1.103908 4.023934 2.140707 2.601903 4.814963 3.441477 4.619170 6.067159 6.052945 2.162770 2.162856 5.978122 4.770204 0.000000 4.651577 2.731774 5.463133 2.171796 3.931239 3.426871 1.097721 3.418337 2.166489 2.968780 2.990183 6.199745 6.193350 2.749751 3.808979 5.891817 0.000000 4.570039 5.467051 2.754320 3.932008 2.165941 3.423290 3.418590 1.097940 2.172236 6.194408 6.195580 3.000792 3.000127 2.750242 5.960854 3.806045 4.323828 0.000000 3.945162 2.206460 5.855212 2.800203 4.697166 3.603432 3.437394 5.065966 4.564188 1.104584 3.528400 7.156869 6.320133 5.636956 2.509186 5.758512 3.488827 6.072407 0.000000 4.777817 2.202061 7.064947 3.514996 5.841043 4.566441 4.157044 6.202822 5.513479 1.106035 2.793630 8.198996 7.783593 6.498779 2.474494 6.886492 3.885413 7.273415 1.794393 0.000000 4.847184 2.201152 6.527598 2.833718 5.120618 4.123661 2.875825 5.099069 4.155671 1.105086 2.841266 7.604847 7.141155 4.911724 3.081498 6.632386 2.374967 6.104731 1.783829 1.787249 0.000000 4.829285 2.200573 6.516665 2.831263 5.112028 4.112276 2.886045 5.097725 4.160943 2.840718 1.105114 7.131758 7.595679 4.913124 3.082018 6.617811 2.401634 6.104722 3.859877 3.172259 2.673709 0.000000 4.761634 2.202583 7.056533 3.514246 5.835057 4.557827 4.164785 6.202901 5.518279 2.794015 1.106039 7.781048 8.187853 6.500601 2.476213 6.874303 3.901803 7.274541 3.805569 2.569154 3.172554 1.787660 0.000000 3.910908 2.206821 5.837351 2.798141 4.683991 3.584195 3.453186 5.065849 4.573942 3.528510 1.104626 6.310273 7.138163 5.640573 2.511361 5.732993 3.519920 6.074464 4.383265 3.805237 3.860617 1.783766 1.794374 0.000000 4.696789 6.548665 2.209053 5.131131 2.836484 4.118179 5.126185 2.908513 4.195910 7.624216 7.157508 1.106325 2.835796 4.947741 6.716004 3.096241 6.135839 2.422010 7.528328 8.605321 7.795494 7.317948 8.193727 6.698770 0.000000 4.566416 7.057178 2.198413 5.819793 3.506261 4.534071 6.203192 4.175418 5.533404 8.191332 7.769757 1.106290 2.790621 6.521722 6.939112 2.505029 7.275981 3.924389 7.996850 9.079303 8.580693 8.160136 8.700083 7.241464 1.787797 0.000000 3.779413 5.852444 2.205136 4.679013 2.793265 3.576268 5.064086 3.449379 4.574991 7.152898 6.310446 1.104907 3.523812 5.638934 5.817911 2.513772 6.072943 3.515932 7.179674 8.000593 7.505492 6.669366 7.255331 5.669531 1.787273 1.791562 0.000000 3.777442 5.842428 2.205144 4.672232 2.794217 3.573555 5.058229 3.450541 4.575368 6.314311 7.139156 3.523733 1.104911 5.655374 5.798420 2.512464 6.064447 3.517876 5.678508 7.256294 6.681807 7.497494 7.986630 7.157682 3.857526 3.800897 4.379511 0.000000 4.567805 7.053259 2.198671 5.816800 3.506171 4.533547 6.199361 4.173748 5.531468 7.777751 8.179918 2.789073 1.106311 6.527026 6.931322 2.506877 7.270706 3.921999 7.256337 8.706377 8.172088 8.571016 9.068735 7.977201 3.166464 2.565770 3.800845 1.791635 0.000000 4.694199 6.539550 2.208898 5.123461 2.833988 4.113763 5.117947 2.904849 4.191196 7.154679 7.613453 2.837487 1.106320 4.954041 6.702754 3.096182 6.125803 2.419426 6.697973 8.189570 7.320020 7.786888 8.594588 7.513674 2.668741 3.171877 3.857900 1.787189 1.787839 0.000000 6.258536 5.876029 5.236793 4.578402 4.175420 4.875697 3.359188 2.807689 2.183310 6.113731 6.421299 5.640040 5.299649 1.105814 6.729444 6.180470 3.631620 2.668799 6.106080 7.175260 5.563623 5.913043 7.439752 6.624167 5.001603 6.590198 5.991084 5.436326 6.298496 4.594141 0.000000 6.278320 5.065583 6.014347 4.087256 4.653533 4.873526 2.673623 3.465439 2.181270 5.201342 5.313797 6.483544 6.402685 1.104146 6.080381 6.792093 2.413318 3.807389 5.462837 6.156841 4.458027 4.593309 6.252284 5.644888 6.010266 7.539457 6.573507 6.439760 7.468753 5.916110 1.784919 0.000000 6.248620 5.690640 5.415911 4.461276 4.280393 4.863255 3.211803 2.968380 2.183560 6.246949 5.830554 5.472987 5.924349 1.107496 6.577256 6.314333 3.392681 2.971300 6.522135 7.236848 5.711198 5.230394 6.879542 5.825238 4.819981 6.501817 5.514459 6.265993 6.885928 5.345736 1.779492 1.782468 0.000000 0.989525 2.505162 3.815999 2.535050 3.246347 1.988889 3.936440 4.412598 4.718027 3.575191 3.552804 4.863234 4.861538 6.220865 1.743946 3.228532 4.664330 5.371078 3.514376 4.077174 4.458959 4.439574 4.058001 3.475524 5.630423 5.512760 4.621002 4.617611 5.513617 5.626850 6.793821 6.580748 6.730513 0.000000 0.9168966 0.4642210 0.3576395 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= 177 177 177 177 177 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38580 LenC2= 7280 LenP2D= 24132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.95D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -581.426409623577 -581.550661414675 -0.124251791098 -581.796117538570 -0.245456123895 -581.798396832716 -0.002279294146 -581.804774650137 -0.006377817421 -581.805359868211 -0.000585218074 -581.805370872317 -0.000011004106 -581.805372431188 -0.000001558871 -581.805301421385 0.000071009802 -581.805301804593 -0.000000383207 -581.805301744416 0.000000060177 -581.805301869585 -0.000000125169 -581.805301874579 -0.000000004995 -581.805301874706 -0.000000000127 -581.805301874735 -0.000000000029 -581.805301874761 -0.000000000026 -581.805301875 16 5.796864656879e+02 -3.197157429894e+03 1.113535064099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.88018330e-01 -7.06687611e-02 -4.34054182e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015288253 0.037154498 0.004380098 -0.021213135 0.004484566 0.000076639 0.018919636 0.011977684 -0.000073548 -0.015230916 -0.003330290 0.000462817 0.016656256 0.003996559 0.001699963 -0.000649644 -0.031327798 -0.001788069 0.002066139 -0.000547625 -0.000717907 -0.003913444 -0.000571895 0.000993140 -0.000073534 -0.012784844 0.002705625 0.000754320 0.000598040 0.003816128 0.000526066 0.001128614 -0.002741352 -0.001242749 -0.000141217 -0.002666105 -0.001341941 0.000086666 0.002910324 -0.000151260 -0.007955704 0.002971193 0.004559583 0.008840997 0.000758576 -0.006042887 0.004768264 0.000189324 -0.005753188 -0.002254183 0.000461266 0.005809892 -0.001796582 0.000305587 0.003018033 0.000728889 0.005218191 -0.005840879 0.003619327 -0.000288739 -0.000801472 -0.006695944 -0.000418951 -0.000657760 -0.006349269 0.000077997 -0.006109512 0.003549498 0.000107871 0.002828119 0.000266710 -0.006543738 0.001352738 -0.007022382 -0.000115886 0.005895701 0.003721600 0.000266552 -0.002940024 0.000823831 -0.005791762 -0.002973074 0.000920504 0.005493701 0.005869339 0.003753158 -0.000266389 0.001395053 -0.007100024 0.000014293 0.005377741 -0.003773192 0.000550917 -0.005469215 -0.003822277 0.000540277 0.000093780 -0.006815612 -0.006177778 -0.010006015 0.011869431 -0.006410255 0.037154498 0.007463570 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -581.820876003659 -581.820971989441 -0.000095985782 -581.820891401352 0.000080588090 -581.820891523816 -0.000000122465 -581.820891651769 -0.000000127952 -581.820891789752 -0.000000137983 -581.820891795215 -0.000000005463 -581.820891795426 -0.000000000211 -581.820891795485 -0.000000000060 -581.820891795483 0.000000000003 -581.820891795 10 5.786850239069e+02 -3.164904339701e+03 1.098000982746e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13230 0.85945 0.94691 0.89685 1.12383 1.01366 1.31759 0.32300 0.27627 0.53247 1.17433 0.81408 0.72017 0.61714 0.86042 0.88848 0.86165 0.06282 0.16143 0.05174 1.17429 0.81410 0.71946 0.61594 0.84848 0.92979 0.84846 0.05118 0.21488 0.02174 1.17433 0.81394 0.74497 0.39822 0.88619 0.91167 0.80350 -0.22778 -0.20346 0.23842 1.17437 0.81388 0.75201 0.41048 0.89775 0.91556 0.77782 -0.20773 -0.21232 0.22677 1.17443 0.81376 0.76151 0.44247 0.96272 0.74175 0.82835 0.18273 0.06253 0.22289 1.17435 0.81391 0.74621 0.58014 0.92708 0.91394 0.78291 0.23637 0.19350 0.26311 1.17434 0.81390 0.74553 0.58695 0.92736 0.91959 0.77803 0.21578 0.15145 0.25559 1.17437 0.81398 0.75165 0.39335 0.91762 0.89600 0.77275 -0.26255 -0.12339 0.21133 1.17427 0.81432 0.72668 0.69055 0.89987 0.92010 0.87834 0.19933 0.22013 0.16137 1.17427 0.81432 0.72674 0.68997 0.89993 0.91978 0.87841 0.19943 0.21998 0.16171 1.17428 0.81432 0.72675 0.69136 0.89949 0.91365 0.88250 0.21209 0.21555 0.17225 1.17428 0.81432 0.72673 0.69150 0.89943 0.91439 0.88178 0.21175 0.21705 0.17062 1.17420 0.81430 0.72274 0.73393 0.93217 0.87470 0.92265 0.25913 0.16489 0.23391 0.52251 0.32408 0.51488 0.22270 0.51772 0.24890 0.51688 0.24684 0.51051 0.26037 0.51109 0.27719 0.51126 0.27005 0.51118 0.26939 0.51110 0.27713 0.51055 0.26066 0.51218 0.28029 0.51134 0.27870 0.51107 0.26193 0.51106 0.26183 0.51133 0.27879 0.51218 0.28033 0.50950 0.26612 0.51189 0.26719 0.50821 0.26186 0.48498 0.17820 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.422334 -0.212255 -0.238345 0.459983 0.451411 -0.193148 -0.631515 -0.568528 0.454889 -0.684954 -0.684540 -0.702232 -0.701845 -0.832633 0.153402 0.262427 0.233385 0.236281 0.229122 0.211726 0.218686 0.219430 0.211763 0.228784 0.207536 0.209965 0.227006 0.227111 0.209881 0.207489 0.224373 0.220922 0.229938 0.336818 0.00000 -7.04892045e-01 -6.11938885e-02 -1.03188452e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7917 -0.1555 -0.0262 1.7986 -80.0742 -82.2291 -89.9591 -4.3750 0.0813 -0.0080 4.0132 1.8584 -5.8716 -4.3750 0.0813 -0.0080 -8.7947 -3.3797 4.5317 -12.0089 5.5739 1.9568 -1.4005 3.3360 1.5317 0.2358 -2880.0852 -1255.9484 -450.8729 1.8183 2.9308 -36.0584 5.9809 3.3138 8.3045 -664.0533 -586.1804 -294.8340 -0.7357 1.8043 -2.9258 0 -581.8208918 5.744E-9 8.416E-6 2.9837437,1.3816652,-4.3654089,-3.2526752,0.0604184,-0.0059176 C01 [X(C13H20O1)] -0.704892 -0.0611939 -0.0103188 @ 0.000010083 0.000010391 -0.000000960 -0.000005728 -0.000008525 0.000011443 0.000010648 -0.000006068 0.000000978 -0.000005140 -0.000016427 0.000003594 -0.000035519 0.000022420 0.000002894 0.000029931 -0.000012971 -0.000004087 -0.000022452 0.000018743 0.000002452 -0.000007273 -0.000020828 0.000000697 0.000038098 0.000002400 -0.000008037 0.000008111 0.000002208 -0.000009488 0.000001938 -0.000002605 -0.000000102 -0.000005105 0.000002972 -0.000002266 -0.000004472 0.000002178 -0.000005607 -0.000007119 -0.000002525 -0.000002623 -0.000004790 0.000003394 0.000001751 0.000000921 -0.000000163 -0.000002330 0.000002122 -0.000002453 0.000000160 -0.000002116 0.000004407 -0.000003300 0.000000766 0.000000120 0.000001671 -0.000000239 -0.000000764 0.000002884 -0.000000845 -0.000000357 0.000003396 -0.000001374 -0.000000281 0.000000859 -0.000001172 -0.000000585 0.000001330 -0.000000654 -0.000000011 0.000002373 -0.000000425 0.000002775 -0.000001508 0.000001038 0.000000270 -0.000004164 -0.000000618 0.000000146 -0.000002129 0.000002191 0.000000175 0.000000115 0.000002756 0.000000506 0.000000208 0.000002251 0.000004039 0.000000528 -0.000002169 -0.000001120 0.000001797 -0.000000826 -0.000000672 0.000003590 0.000000896 0.000002578 0.000003486 -0.000003714 -0.000003369 0.000000394 172.13849999999996 AuxInfo=1/0/N:10,11,12,13,14,7,8,2,3,9,4,5,6,1/E:(1,2,3,4)(6,7)(8,9)(11,12)/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:34OCCC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4s5;s4;s5;s7s8;s2;s2;s3;s3;s9;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000096626 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:10,11,12,13,14,7,8,2,3,9,4,5,6,1/E:(1,2,3,4)(6,7)(8,9)(11,12)/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:34OCCC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4s5;s4;s5;s7s8;s2;s2;s3;s3;s9;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18171.inp" -scrdir="/scratch/" chk=000096626-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000096626 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000044 0.000010 0.029884 0.010614 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.461665e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 906.3974397629 180 416 180 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:10,11,12,13,14,7,8,2,3,9,4,5,6,1/E:(1,2,3,4)(6,7)(8,9)(11,12)/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:34OCCC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4s5;s4;s5;s7s8;s2;s2;s3;s3;s9;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.012074 0.000000 2.829174 5.167430 0.000000 2.489022 1.535499 3.890584 0.000000 2.406476 3.907781 1.531903 2.487076 0.000000 1.417767 2.596473 2.572089 1.423165 1.422795 0.000000 3.753489 2.553083 4.365423 1.417568 2.833525 2.431540 0.000000 3.696833 4.369170 2.564694 2.834070 1.412212 2.428586 2.423931 0.000000 4.252300 3.871381 3.881638 2.479182 2.478512 2.836088 1.412388 1.417107 0.000000 4.100361 1.552201 6.135492 2.553614 4.851039 3.662485 3.130850 5.135347 4.449224 0.000000 4.081037 1.552383 6.125480 2.552235 4.843542 3.651366 3.140990 5.135265 4.455083 2.561982 0.000000 3.917783 6.136836 1.552062 4.837596 2.546171 3.637906 5.138470 3.146927 4.466846 7.281391 6.808383 0.000000 3.916882 6.130569 1.552097 4.832802 2.545744 3.635742 5.133619 3.145886 4.465249 6.812858 7.269746 2.556484 0.000000 5.771919 5.104599 5.117465 3.871664 3.867454 4.356007 2.555402 2.555571 1.520007 5.470339 5.472553 5.485111 5.492923 0.000000 2.532809 1.113883 5.119558 2.183816 4.109405 2.688969 3.470320 4.881419 4.661410 2.146562 2.147907 6.132441 6.121357 6.012268 0.000000 2.268251 5.054522 1.103908 4.023933 2.140706 2.601902 4.814962 3.441476 4.619169 6.067159 6.052944 2.162770 2.162855 5.978122 4.770204 0.000000 4.651577 2.731775 5.463133 2.171797 3.931240 3.426873 1.097721 3.418338 2.166488 2.968780 2.990183 6.199745 6.193349 2.749750 3.808979 5.891817 0.000000 4.570040 5.467052 2.754320 3.932008 2.165941 3.423290 3.418590 1.097940 2.172236 6.194409 6.195580 3.000792 3.000127 2.750242 5.960854 3.806045 4.323829 0.000000 3.945162 2.206460 5.855213 2.800203 4.697167 3.603432 3.437395 5.065967 4.564188 1.104584 3.528400 7.156868 6.320133 5.636957 2.509186 5.758511 3.488827 6.072407 0.000000 4.777817 2.202061 7.064948 3.514997 5.841043 4.566442 4.157045 6.202823 5.513480 1.106036 2.793631 8.198996 7.783594 6.498779 2.474494 6.886493 3.885414 7.273415 1.794393 0.000000 4.847184 2.201152 6.527597 2.833718 5.120618 4.123661 2.875825 5.099069 4.155671 1.105086 2.841266 7.604846 7.141154 4.911724 3.081498 6.632386 2.374967 6.104731 1.783829 1.787249 0.000000 4.829285 2.200573 6.516665 2.831264 5.112029 4.112277 2.886044 5.097726 4.160943 2.840718 1.105113 7.131757 7.595679 4.913124 3.082018 6.617810 2.401634 6.104722 3.859877 3.172259 2.673709 0.000000 4.761634 2.202583 7.056533 3.514247 5.835057 4.557828 4.164786 6.202902 5.518279 2.794015 1.106040 7.781048 8.187853 6.500601 2.476213 6.874304 3.901804 7.274542 3.805570 2.569155 3.172554 1.787660 0.000000 3.910907 2.206821 5.837350 2.798141 4.683991 3.584195 3.453185 5.065849 4.573941 3.528510 1.104626 6.310273 7.138162 5.640573 2.511361 5.732993 3.519921 6.074463 4.383265 3.805238 3.860617 1.783766 1.794375 0.000000 4.696790 6.548666 2.209052 5.131131 2.836484 4.118179 5.126185 2.908513 4.195910 7.624216 7.157508 1.106325 2.835796 4.947741 6.716004 3.096242 6.135839 2.422010 7.528329 8.605322 7.795493 7.317948 8.193727 6.698770 0.000000 4.566417 7.057179 2.198413 5.819793 3.506261 4.534071 6.203192 4.175418 5.533404 8.191333 7.769757 1.106291 2.790621 6.521722 6.939112 2.505029 7.275982 3.924389 7.996850 9.079304 8.580693 8.160137 8.700083 7.241464 1.787797 0.000000 3.779414 5.852444 2.205135 4.679013 2.793265 3.576268 5.064085 3.449379 4.574990 7.152898 6.310446 1.104907 3.523811 5.638934 5.817912 2.513772 6.072943 3.515932 7.179674 8.000594 7.505492 6.669366 7.255332 5.669531 1.787274 1.791562 0.000000 3.777442 5.842428 2.205144 4.672231 2.794216 3.573554 5.058228 3.450540 4.575368 6.314310 7.139156 3.523732 1.104911 5.655374 5.798419 2.512463 6.064447 3.517876 5.678508 7.256294 6.681806 7.497493 7.986630 7.157681 3.857526 3.800897 4.379510 0.000000 4.567805 7.053259 2.198671 5.816799 3.506170 4.533546 6.199360 4.173748 5.531469 7.777751 8.179918 2.789073 1.106311 6.527027 6.931322 2.506877 7.270706 3.921999 7.256337 8.706377 8.172088 8.571016 9.068736 7.977200 3.166464 2.565771 3.800845 1.791635 0.000000 4.694199 6.539551 2.208898 5.123461 2.833988 4.113763 5.117948 2.904849 4.191197 7.154679 7.613453 2.837487 1.106320 4.954042 6.702755 3.096182 6.125804 2.419427 6.697974 8.189571 7.320020 7.786889 8.594589 7.513674 2.668740 3.171877 3.857900 1.787189 1.787838 0.000000 6.258536 5.876030 5.236792 4.578402 4.175419 4.875697 3.359188 2.807689 2.183310 6.113731 6.421298 5.640039 5.299648 1.105814 6.729444 6.180469 3.631619 2.668799 6.106081 7.175260 5.563623 5.913043 7.439753 6.624167 5.001602 6.590198 5.991083 5.436325 6.298495 4.594141 0.000000 6.278321 5.065584 6.014347 4.087257 4.653534 4.873527 2.673624 3.465439 2.181270 5.201343 5.313797 6.483544 6.402685 1.104146 6.080381 6.792093 2.413318 3.807388 5.462838 6.156842 4.458028 4.593309 6.252285 5.644889 6.010266 7.539458 6.573507 6.439760 7.468753 5.916111 1.784919 0.000000 6.248620 5.690640 5.415910 4.461276 4.280393 4.863255 3.211803 2.968380 2.183560 6.246948 5.830554 5.472987 5.924348 1.107496 6.577256 6.314332 3.392681 2.971299 6.522135 7.236849 5.711198 5.230394 6.879543 5.825238 4.819980 6.501817 5.514459 6.265993 6.885928 5.345736 1.779492 1.782468 0.000000 0.989524 2.505162 3.815999 2.535050 3.246348 1.988889 3.936440 4.412598 4.718027 3.575191 3.552805 4.863234 4.861538 6.220865 1.743947 3.228532 4.664331 5.371079 3.514376 4.077174 4.458959 4.439574 4.058002 3.475524 5.630424 5.512761 4.621003 4.617611 5.513617 5.626851 6.793821 6.580748 6.730513 0.000000 C13H20O 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 0 172.13849999999996 AuxInfo=1/0/N:10,11,12,13,14,7,8,2,3,9,4,5,6,1/E:(1,2,3,4)(6,7)(8,9)(11,12)/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:34OCCC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4s5;s4;s5;s7s8;s2;s2;s3;s3;s9;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9168967 0.4642210 0.3576395 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= 7750 NPrTT= 38580 LenC2= 7280 LenP2D= 24132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.95D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -581.468537952166 -581.579023553361 -0.110485601195 -581.806889779615 -0.227866226254 -581.810346922397 -0.003457142783 -581.820196028691 -0.009849106293 -581.820949921974 -0.000753893283 -581.820966927731 -0.000017005757 -581.820970651393 -0.000003723662 -581.820889997891 0.000080653502 -581.820890101842 -0.000000103951 -581.820890243699 -0.000000141857 -581.820890382586 -0.000000138887 -581.820890391478 -0.000000008891 -581.820890391656 -0.000000000178 -581.820890391724 -0.000000000068 -581.820890391741 -0.000000000017 -581.820890392 16 5.786850305332e+02 -3.164904347208e+03 1.098000986520e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 939524096 MDV= 806715620 LenX= 806715620 LenY= 806682779 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664846. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.73D-15 1.00D-09 XBig12= 2.65D+02 1.01D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.73D-15 1.00D-09 XBig12= 7.49D+01 2.07D+00. 102 vectors produced by pass 2 Test12= 6.73D-15 1.00D-09 XBig12= 1.80D-01 4.31D-02. 102 vectors produced by pass 3 Test12= 6.73D-15 1.00D-09 XBig12= 7.00D-05 7.92D-04. 49 vectors produced by pass 4 Test12= 6.73D-15 1.00D-09 XBig12= 4.08D-09 6.47D-06. 4 vectors produced by pass 5 Test12= 6.73D-15 1.00D-09 XBig12= 1.89D-13 4.87D-08. 2 vectors produced by pass 6 Test12= 6.73D-15 1.00D-09 XBig12= 2.75D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 463 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.407 1.148 154.464 0.029 0.253 102.950 292.331 -0.502 297.964 0.121 0.310 155.525 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1910S 2017-06-29T05:16:46.000+02:00 -18.78078 -9.95210 -9.92132 -9.90544 -9.90059 -9.89846 -9.89255 -9.89175 -9.88850 -9.88821 -9.88818 -9.88481 -9.87246 -9.87244 -0.95727 -0.77409 -0.73506 -0.71149 -0.67590 -0.64648 -0.61840 -0.60943 -0.60177 -0.57084 -0.53785 -0.51122 -0.48341 -0.47997 -0.43453 -0.40555 -0.38965 -0.38618 -0.38504 -0.37602 -0.36895 -0.36243 -0.35410 -0.34539 -0.34196 -0.32947 -0.32850 -0.32351 -0.31918 -0.30720 -0.30377 -0.30334 -0.28831 -0.28657 -0.26849 -0.26618 -0.26342 -0.20385 -0.17921 -0.02873 -0.01133 0.02769 0.08460 0.09623 0.09896 0.10123 0.11030 0.11806 0.12014 0.12584 0.13305 0.13793 0.14175 0.15182 0.15910 0.16427 0.16709 0.17808 0.18005 0.18427 0.18617 0.18894 0.19173 0.19939 0.19968 0.20467 0.21125 0.21629 0.21832 0.22962 0.23986 0.24944 0.25770 0.26440 0.27776 0.28303 0.29089 0.29601 0.30264 0.30762 0.32519 0.32572 0.33534 0.33802 0.34987 0.36007 0.36298 0.37415 0.38250 0.39019 0.40707 0.41803 0.42271 0.42776 0.43553 0.44607 0.46062 0.46202 0.46965 0.47418 0.49050 0.50798 0.51576 0.53996 0.55803 0.57678 0.59320 0.60188 0.60716 0.64025 0.65589 0.67872 0.68918 0.74917 0.77856 0.78703 0.84150 0.87006 0.88339 0.91346 0.92824 0.94198 0.94441 0.97136 0.97280 0.98044 1.00874 1.01763 1.06312 1.06774 1.07969 1.09218 1.10367 1.11391 1.11740 1.12533 1.12582 1.12920 1.14145 1.16559 1.21173 1.21568 1.21748 1.23016 1.23257 1.26279 1.29446 1.30923 1.36387 1.42656 1.47814 1.73581 22.33534 22.55357 22.56814 22.58460 22.61740 22.64000 22.64431 22.65279 22.67498 22.70510 22.72421 22.73683 22.83071 41.53368 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.422339 -0.212257 -0.238351 0.459973 0.451405 -0.193128 -0.631515 -0.568515 0.454885 -0.684940 -0.684547 -0.702242 -0.701827 -0.832632 0.153402 0.262428 0.233386 0.236277 0.229121 0.211723 0.218684 0.219432 0.211765 0.228784 0.207537 0.209967 0.227008 0.227107 0.209878 0.207486 0.224372 0.220922 0.229935 0.336817 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 O C C C C C C C C C C C C C -0.085522 -0.058855 0.024077 0.459973 0.451405 -0.193128 -0.398129 -0.332238 0.454885 -0.025413 -0.024566 -0.057729 -0.057357 -0.157402 0.00000 -7.04869642e-01 6.09065294e-02 1.30433856e-02 1.79407187e+02 1.14813376e+00 1.54463846e+02 2.92274611e-02 2.53278690e-01 1.02950485e+02 -11.4962 -6.1122 -3.1248 -0.0005 0.0003 0.0007 26.2449 30.2776 33.0058 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.3133 29.6061 32.8110 73.6027 125.7781 133.5507 155.2780 187.4331 215.1914 218.2071 240.2131 246.2625 254.8757 283.4819 284.0213 313.9106 329.5656 341.0841 412.6603 422.2648 429.8927 459.8957 534.0369 576.3675 579.3751 596.1024 619.0663 756.6692 776.1535 809.1758 872.1296 879.3270 907.7920 914.4984 921.3687 932.8758 947.1774 954.6764 955.0959 1001.0128 1048.0790 1074.7684 1091.3903 1112.1637 1116.0821 1117.6252 1135.6352 1174.2740 1189.9827 1217.2414 1263.8191 1277.1242 1310.1657 1325.2529 1328.0944 1346.6206 1376.5540 1380.8399 1390.8195 1395.8721 1398.6424 1400.4547 1428.7296 1463.8944 1464.1852 1466.2422 1468.6576 1469.4923 1471.4152 1478.2408 1478.8772 1480.6491 1487.5424 1488.7750 1605.1385 1622.0472 2911.1017 2970.3499 2971.0747 2974.0047 2977.7494 2980.4847 3034.0326 3048.1536 3062.1816 3071.6410 3073.2886 3075.0119 3076.9069 3077.2673 3081.1071 3081.6261 3085.8230 3110.3327 3114.6969 3557.7910 2.6174 2.5084 1.0752 3.7102 2.8542 3.2377 3.0264 2.6708 1.0636 1.0610 1.5116 1.1288 1.4527 3.3510 3.3708 2.7029 1.1690 2.7711 2.7712 5.1091 2.6879 5.2310 3.9945 2.9456 2.9632 2.8926 4.3058 4.9940 4.0147 3.4489 2.7487 1.4643 1.3692 1.1765 1.2073 2.1755 3.3437 1.4532 1.4151 1.4068 1.5397 1.4452 1.6575 2.7089 2.6070 2.5229 1.5617 2.2093 1.9472 1.6143 1.5690 1.3741 3.1302 1.9606 1.2836 1.6169 1.1956 1.1922 2.0940 1.2632 1.3680 1.2808 2.6739 1.0805 2.8151 1.0435 1.0519 1.0503 1.0497 1.0508 1.0498 1.1098 1.0898 1.1081 6.4015 6.0119 1.0811 1.0377 1.0348 1.0353 1.0350 1.0355 1.0862 1.0966 1.0999 1.1001 1.0981 1.1002 1.0989 1.0996 1.0985 1.1004 1.0997 1.0903 1.0908 1.0650 0.0010 0.0013 0.0007 0.0118 0.0266 0.0340 0.0430 0.0553 0.0290 0.0298 0.0514 0.0403 0.0556 0.1587 0.1602 0.1569 0.0748 0.1899 0.2780 0.5367 0.2927 0.6519 0.6712 0.5765 0.5861 0.6056 0.9722 1.6847 1.4249 1.3305 1.2318 0.6671 0.6648 0.5797 0.6039 1.1155 1.7674 0.7804 0.7606 0.8305 0.9965 0.9836 1.1632 1.9741 1.9133 1.8567 1.1867 1.7949 1.6246 1.4092 1.4765 1.3204 3.1657 2.0288 1.3340 1.7275 1.3348 1.3393 2.3865 1.4502 1.5768 1.4800 3.2158 1.3642 3.5558 1.3217 1.3368 1.3363 1.3390 1.3529 1.3528 1.4335 1.4208 1.4471 9.7176 9.3194 5.3978 5.3944 5.3821 5.3953 5.4074 5.4197 5.8913 6.0032 6.0767 6.1153 6.1107 6.1294 6.1296 6.1350 6.1439 6.1570 6.1695 6.2143 6.2347 7.9422 0.0079 0.0180 0.4139 0.5454 1.8835 0.6100 0.5774 0.3398 0.2428 0.0360 0.0191 0.1355 0.0196 2.7281 2.5655 7.3618 95.9214 2.4344 3.1052 1.3722 1.8128 1.2884 4.9779 1.8170 2.0277 9.2478 0.4039 24.6062 6.6048 2.9792 1.1799 19.9549 0.3349 2.2766 1.9202 13.4607 1.4371 0.0713 0.0256 17.2677 11.5076 24.9060 3.7450 71.0572 5.0670 0.2059 99.4588 5.9056 48.6303 0.0605 31.8141 1.0106 5.7930 6.7378 0.4873 8.4293 15.0882 17.3052 8.8275 4.6393 21.0957 7.3010 4.2983 5.6706 64.6844 2.3383 3.9913 1.1252 13.4763 24.8189 13.0054 0.9523 28.8385 18.2036 2.4114 0.8571 57.0850 47.1549 33.8102 45.7454 29.3585 35.7047 1.9804 23.1910 0.1400 0.9674 105.7211 24.7426 21.7275 81.5878 41.8258 21.0518 37.0354 32.6383 10.8881 22.5230 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 -0.06 -0.11 0.11 0.09 0.11 -0.11 0.09 -0.11 -0.10 0.09 0.11 0.10 0.09 0.00 0.00 -0.08 0.00 0.00 -0.13 0.00 0.00 -0.10 0.00 0.00 -0.06 0.00 0.00 -0.05 -0.19 0.19 0.02 -0.11 0.10 0.12 -0.13 0.11 0.20 0.13 -0.12 0.20 0.11 -0.11 0.12 0.19 -0.19 0.01 -0.12 -0.10 0.19 -0.11 -0.09 0.13 -0.18 -0.17 0.02 0.18 0.17 0.02 0.10 0.09 0.12 0.12 0.10 0.19 -0.14 -0.01 -0.22 -0.04 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