Gaussian 09 GINC-KIMIK2027 CBGUSER 000015579 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 251.60099999999989 0 1 AuxInfo=1/0/N:13,7,8,11,6,16,17,14,15,10,18,12,9,5,1,4,3,2/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1/rA:37ClOOO1CCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s5;s5;s3s4s5;s3s6;s6;s2;s11;s12;s12;s14;s15;s1s16s17;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s11;s11;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11927.inp" -scrdir="/scratch/" chk=000015579.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 000015579 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 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 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 (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 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 5 12 9 10 9 7 8 9 10 11 19 20 21 22 23 24 25 26 27 28 13 29 30 14 15 31 32 33 16 34 17 35 18 36 18 37 1.7209 1.4213 1.3706 1.3654 1.4312 1.2253 1.5277 1.5254 1.5263 1.5221 1.526 1.0972 1.0973 1.097 1.0951 1.0957 1.0954 1.0961 1.0962 1.0962 1.0963 1.5204 1.0962 1.0963 1.3901 1.3902 1.0947 1.0947 1.0945 1.3949 1.0851 1.3949 1.086 1.3947 1.0871 1.3948 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 9 2 2 2 7 7 8 10 10 10 11 11 19 5 5 5 21 21 22 5 5 5 24 24 25 3 3 4 3 3 3 6 6 27 6 6 6 13 13 29 2 2 14 11 11 11 31 31 32 12 12 16 12 12 17 14 14 18 15 15 18 1 1 16 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 10 7 8 9 8 9 9 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 4 5 5 6 27 28 27 28 28 13 29 30 29 30 30 14 15 15 31 32 33 32 33 33 16 34 34 17 35 35 18 36 36 18 37 37 16 17 17 116.8079 115.6311 108.2191 108.0328 109.9396 110.9438 110.7005 108.9616 111.6661 109.3775 109.2097 110.3186 110.2711 105.8227 110.335 113.3415 111.5255 105.7465 107.405 108.159 111.7143 110.6711 111.6211 108.4245 108.1462 106.0382 125.3852 110.6078 123.9823 108.8496 109.1782 109.2919 110.118 110.1088 109.2743 111.495 109.8923 109.8483 109.0423 109.2404 107.2201 119.6698 119.6484 120.6817 111.0101 110.9863 110.2649 108.3126 108.0767 108.0841 119.6505 121.2682 119.0585 119.6619 121.1458 119.1751 120.0048 119.1817 120.8126 119.9924 119.1922 120.8146 119.9926 119.9987 120.0088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 5 5 10 10 9 9 9 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 7 7 8 8 11 11 11 19 19 19 20 20 20 10 10 10 19 19 19 20 20 20 6 6 6 29 29 29 30 30 30 2 2 15 15 2 2 14 14 12 12 34 34 12 12 35 35 14 14 36 36 15 15 37 37 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 12 12 9 9 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 8 9 14 15 4 5 6 27 28 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 3 4 3 4 3 4 3 27 28 3 27 28 3 27 28 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 33 16 34 16 34 17 35 17 35 18 36 18 36 18 37 18 37 1 17 1 17 1 16 1 16 61.0191 -178.788 -59.9971 89.9977 -89.9054 -0.002 -178.2504 179.9995 59.7649 -59.7089 170.1451 -71.4862 50.8637 51.7901 170.1588 -67.4913 -69.3119 49.0569 171.4068 175.4143 -63.6648 54.1864 -66.118 54.8029 172.6541 56.0029 176.9238 -65.225 -62.2013 119.5208 178.2852 0.0074 56.0174 -122.2604 -179.3456 -59.6934 60.8687 58.2564 177.9086 -61.5293 -57.1238 62.5283 -176.9095 178.2376 57.2133 -60.5181 -59.9054 179.0703 61.3389 56.6273 -64.397 177.8716 -60.3466 60.1718 179.9096 61.1724 -178.3092 -58.5715 178.0558 -61.4258 58.312 -179.9005 1.854 0.0015 -178.2439 179.9051 -1.6163 0.0031 178.4817 -0.0051 -179.641 178.2793 -1.3567 -0.004 179.6813 -178.5127 1.1726 -179.9972 0.0041 -0.3672 179.6341 -179.9983 0.0004 0.3216 -179.6797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 222 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 37 37 37 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= 11325 NPrTT= 56379 LenC2= 9914 LenP2D= 31453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.96D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00248 0.00420 0.00453 0.00472 0.00496 0.00566 0.01312 0.01861 0.02149 0.02157 0.02157 0.02159 0.02169 0.02173 0.02187 0.02222 0.02262 0.02345 0.03628 0.03691 0.04532 0.04729 0.04900 0.04926 0.05358 0.05392 0.05571 0.05572 0.05605 0.05668 0.05779 0.05853 0.06764 0.08194 0.08309 0.08392 0.11059 0.12107 0.12195 0.13592 0.14680 0.15662 0.15796 0.15903 0.15999 0.16000 0.16000 0.16001 0.16005 0.16030 0.16081 0.16177 0.16222 0.17286 0.17754 0.19450 0.21853 0.21938 0.21976 0.22127 0.23291 0.24502 0.24774 0.24902 0.25088 0.25504 0.26163 0.28517 0.29480 0.29833 0.29897 0.30215 0.30331 0.31328 0.33964 0.33988 0.34011 0.34052 0.34074 0.34105 0.34109 0.34115 0.34153 0.34163 0.34257 0.34270 0.34281 0.34297 0.34803 0.35158 0.35171 0.35393 0.35473 0.36195 0.40949 0.42476 0.42965 0.46283 0.46511 0.47345 0.49978 0.51202 0.52503 0.90581 RFO step: Lambda=-5.50299626D-08. 1 2 3 0.00169532 0.00000172 0.00000000 0.00000091 0.00000008 0.00000008 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 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 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 3.45038 2.85129 2.68274 2.62598 2.82949 2.36696 2.90455 2.90555 2.93480 2.88729 2.92460 2.09271 2.09176 2.08502 2.08263 2.08531 2.08681 2.08480 2.08027 2.08977 2.09056 2.91701 2.09557 2.09554 2.67511 2.67484 2.09014 2.08999 2.08809 2.66866 2.06710 2.66937 2.06741 2.66167 2.06708 2.66153 2.06676 2.07085 2.02472 1.93634 1.79845 1.91541 1.96579 1.91347 1.93169 1.94947 1.90950 1.90666 1.91567 1.91623 1.86433 1.92146 1.94683 1.90648 1.87306 1.90120 1.91414 1.93146 1.90332 1.92220 1.89825 1.90515 1.90308 2.14881 1.95149 2.18277 1.86887 1.89019 1.89028 1.96211 1.96432 1.88563 1.96009 1.91045 1.91221 1.91073 1.91095 1.85653 2.07896 2.09985 2.09942 1.93751 1.93851 1.94210 1.87930 1.88208 1.88172 2.09476 2.07676 2.11141 2.09431 2.08762 2.10103 2.07465 2.10706 2.10145 2.07487 2.10593 2.10236 2.07791 2.07702 2.12820 1.14236 -3.03297 -0.97486 1.66349 -1.58455 -0.01170 -3.13817 3.12318 1.00337 -1.03749 3.07821 -1.12757 0.99132 1.07245 -3.13334 -1.01444 -1.08661 0.99079 3.10968 3.13280 -1.06299 1.02469 -1.06277 1.02462 3.11231 1.08615 -3.10964 -1.02195 -1.02406 2.13301 3.12821 0.00210 0.94928 -2.17683 -3.13919 -1.06535 1.06876 1.01938 3.09322 -1.05585 -1.01582 1.05802 -3.09105 3.14036 1.01428 -1.01524 -1.02178 3.13532 1.10581 1.02252 -1.10356 -3.13307 -1.03664 1.05376 -3.13293 1.08929 -3.10351 -1.00700 3.11824 -1.07455 1.02195 3.05063 -0.06694 0.01546 -3.10211 -3.05028 0.06870 -0.01639 3.10259 -0.00201 -3.13551 3.11508 -0.01842 0.00384 3.13842 -3.11496 0.01962 -3.14100 -0.01077 -0.00747 3.12276 3.14009 0.00985 0.00549 -3.12475 0.00002 -0.00004 0.00004 -0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 0.00004 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00002 0.00002 -0.00002 -0.00005 0.00007 -0.00058 -0.00065 -0.00107 0.00228 0.00228 0.00011 0.00032 -0.00038 -0.00032 -0.00049 -0.00034 -0.00050 -0.00036 -0.00047 -0.00063 -0.00049 0.00026 0.00010 0.00024 -0.00129 -0.00117 -0.00121 -0.00084 -0.00072 -0.00077 -0.00132 -0.00120 -0.00124 0.00253 0.00274 0.00176 0.00198 0.00238 0.00259 -0.00022 -0.00029 -0.00014 -0.00024 -0.00031 -0.00016 -0.00017 -0.00024 -0.00009 -0.00010 -0.00010 -0.00011 -0.00006 -0.00006 -0.00007 -0.00017 -0.00017 -0.00018 -0.00018 -0.00015 -0.00017 -0.00019 -0.00016 -0.00018 -0.00016 -0.00014 -0.00015 0.00006 -0.00009 0.00004 -0.00010 -0.00008 -0.00029 -0.00011 -0.00032 0.00008 -0.00002 0.00022 0.00013 0.00005 0.00005 0.00027 0.00026 -0.00012 -0.00014 -0.00002 -0.00004 0.00005 0.00007 0.00006 0.00008 3.45060 2.85093 2.68286 2.62599 2.82956 2.36688 2.90454 2.90561 2.93476 2.88731 2.92459 2.09273 2.09179 2.08504 2.08267 2.08530 2.08681 2.08483 2.08033 2.08975 2.09054 2.91704 2.09556 2.09554 2.67512 2.67483 2.09015 2.08999 2.08810 2.66874 2.06708 2.66946 2.06740 2.66167 2.06707 2.66153 2.06676 2.07086 2.02473 1.93683 1.79842 1.91562 1.96553 1.91350 1.93126 1.94953 1.90950 1.90668 1.91565 1.91623 1.86425 1.92140 1.94705 1.90653 1.87285 1.90122 1.91410 1.93141 1.90347 1.92216 1.89829 1.90514 1.90299 2.14890 1.95139 2.18279 1.86882 1.89018 1.89027 1.96208 1.96426 1.88579 1.96007 1.91045 1.91220 1.91074 1.91096 1.85654 2.07855 2.10021 2.09947 1.93754 1.93853 1.94212 1.87930 1.88205 1.88168 2.09478 2.07666 2.11150 2.09425 2.08778 2.10094 2.07457 2.10710 2.10149 2.07488 2.10591 2.10238 2.07789 2.07697 2.12827 1.14178 -3.03363 -0.97593 1.66578 -1.58227 -0.01160 -3.13785 3.12280 1.00305 -1.03798 3.07788 -1.12807 0.99096 1.07198 -3.13396 -1.01493 -1.08635 0.99089 3.10992 3.13151 -1.06416 1.02348 -1.06361 1.02390 3.11154 1.08484 -3.11084 -1.02320 -1.02154 2.13575 3.12997 0.00408 0.95166 -2.17423 -3.13941 -1.06564 1.06862 1.01914 3.09291 -1.05601 -1.01599 1.05778 -3.09114 3.14026 1.01418 -1.01535 -1.02185 3.13526 1.10573 1.02236 -1.10373 -3.13325 -1.03682 1.05360 -3.13310 1.08910 -3.10367 -1.00718 3.11808 -1.07468 1.02180 3.05068 -0.06703 0.01550 -3.10221 -3.05035 0.06842 -0.01650 3.10227 -0.00193 -3.13552 3.11530 -0.01830 0.00389 3.13847 -3.11470 0.01988 -3.14112 -0.01091 -0.00750 3.12272 3.14015 0.00992 0.00555 -3.12467 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000010 0.007182 0.001696 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.429684e-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 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 5 12 9 10 9 7 8 9 10 11 19 20 21 22 23 24 25 26 27 28 13 29 30 14 15 31 32 33 16 34 17 35 18 36 18 37 1.8259 1.5088 1.4196 1.3896 1.4973 1.2525 1.537 1.5375 1.553 1.5279 1.5476 1.1074 1.1069 1.1033 1.1021 1.1035 1.1043 1.1032 1.1008 1.1059 1.1063 1.5436 1.1089 1.1089 1.4156 1.4155 1.1061 1.106 1.105 1.4122 1.0939 1.4126 1.094 1.4085 1.0939 1.4084 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 9 2 2 2 7 7 8 10 10 10 11 11 19 5 5 5 21 21 22 5 5 5 24 24 25 3 3 4 3 3 3 6 6 27 6 6 6 13 13 29 2 2 14 11 11 11 31 31 32 12 12 16 12 12 17 14 14 18 15 15 18 1 1 16 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 10 7 8 9 8 9 9 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 4 5 5 6 27 28 27 28 28 13 29 30 29 30 30 14 15 15 31 32 33 32 33 33 16 34 34 17 35 35 18 36 36 18 37 37 16 17 17 118.6508 116.0081 110.9441 103.0433 109.7449 112.6315 109.6339 110.6778 111.6963 109.4061 109.2435 109.7601 109.7919 106.8181 110.0918 111.5454 109.2331 107.3186 108.9308 109.6721 110.6644 109.0523 110.1338 108.7617 109.1573 109.0384 123.118 111.812 125.0637 107.0782 108.2999 108.3052 112.4205 112.5471 108.0385 112.3051 109.4609 109.5613 109.4768 109.4893 106.3711 119.1158 120.3128 120.2877 111.0112 111.0686 111.2741 107.6762 107.8354 107.8144 120.021 118.9898 120.9747 119.9954 119.6117 120.3802 118.8688 120.7256 120.4039 118.8815 120.6608 120.4564 119.0557 119.0043 121.9368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 5 5 10 10 9 9 9 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 7 7 8 8 11 11 11 19 19 19 20 20 20 10 10 10 19 19 19 20 20 20 6 6 6 29 29 29 30 30 30 2 2 15 15 2 2 14 14 12 12 34 34 12 12 35 35 14 14 36 36 15 15 37 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 12 12 9 9 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 8 9 14 15 4 5 6 27 28 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 3 4 3 4 3 4 3 27 28 3 27 28 3 27 28 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 33 16 34 16 34 17 35 17 35 18 36 18 36 18 37 18 37 1 17 1 17 1 16 1 65.4525 -173.7766 -55.8553 95.3111 -90.788 -0.6705 -179.8037 178.9452 57.4886 -59.444 176.3687 -64.6052 56.7987 61.4469 -179.527 -58.1231 -62.2582 56.7679 178.1718 179.4963 -60.9051 58.7106 -60.8923 58.7064 178.322 62.2321 -178.1693 -58.5536 -58.6746 122.2124 179.2333 0.1203 54.39 -124.7231 -179.8624 -61.0403 61.2356 58.4063 177.2284 -60.4957 -58.2022 60.6199 -177.1041 179.9292 58.1138 -58.1688 -58.5439 179.6407 63.358 58.5862 -63.2292 -179.5119 -59.3948 60.3759 -179.5034 62.4115 -177.8178 -57.6971 178.6622 -61.567 58.5537 174.7881 -3.8354 0.8856 -177.7379 -174.7679 3.9365 -0.9389 177.7655 -0.1149 -179.6514 178.4808 -1.0557 0.2201 179.8184 -178.4742 1.1241 -179.9663 -0.617 -0.4283 178.9211 179.9139 0.5643 0.3148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 251.60099999999989 AuxInfo=1/0/N:13,7,8,11,6,16,17,14,15,10,18,12,9,5,1,4,3,2/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1/rA:37ClOOO1CCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s5;s5;s3s4s5;s3s6;s6;s2;s11;s12;s12;s14;s15;s1s16s17;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s11;s11;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.871545 0.000000 7.070196 2.834435 0.000000 6.469025 3.379851 2.302938 0.000000 6.633678 1.421291 2.379318 2.433498 0.000000 8.333138 4.990220 2.402663 4.207022 4.765849 0.000000 6.545672 2.389928 3.716713 2.782083 1.527726 6.113630 0.000000 8.085674 2.385223 2.813622 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10.794359 4.333042 0.000000 2.922648 4.623954 4.913604 5.372354 5.512186 5.500477 6.205581 6.691820 5.081998 5.093724 6.218075 3.445324 7.044840 2.183871 3.929830 1.093852 3.449916 2.177113 4.798510 6.359393 7.045072 5.671915 6.741727 7.500478 7.182816 6.517491 6.050277 4.364310 7.031770 5.661835 7.760359 6.543226 7.734723 2.534098 5.023430 0.000000 2.922259 4.637378 6.691342 6.132717 5.486885 8.486914 5.156930 6.796400 5.975965 7.548288 9.581396 3.444675 10.663231 3.929268 2.183383 3.450145 1.093683 2.177468 8.021133 9.067477 6.109610 4.378882 5.132704 7.591318 6.769285 7.224333 8.212285 7.025914 10.147587 9.226128 11.166843 10.339250 11.485835 5.022589 2.523656 4.346932 0.000000 0.4131564 0.2002387 0.1480889 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= 221 221 221 221 221 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11325 NPrTT= 56379 LenC2= 9859 LenP2D= 31152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.91D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 221 221 221 221 221 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1229.07948222379 -1229.11966422420 -0.040182000412 -1229.36536402756 -0.245699803361 -1228.33939604450 1.025967983068 -1229.39628617404 -1.056890129546 -1229.50883375285 -0.112547578811 -1229.51042825404 -0.001594501191 -1229.51068708451 -0.000258830468 -1229.51071724311 -0.000030158596 -1229.51071935330 -0.000002110190 -1229.51089499703 -0.000175643732 -1229.51089524627 -0.000000249240 -1229.51089513250 0.000000113765 -1229.51089534646 -0.000000213952 -1229.51089536607 -0.000000019617 -1229.51089536659 -0.000000000515 -1229.51089536663 -0.000000000042 -1229.51089536667 -0.000000000035 -1229.51089537 18 1.225755859191e+03 -5.797351132835e+03 1.887493829421e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.60312922e-01 3.54572428e-01 1.83857969e-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 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027744076 -0.034932871 -0.013843301 0.007813624 0.004096612 0.047012472 -0.004568954 0.007180799 0.017533466 0.001578976 -0.010712381 -0.038894781 0.001691208 0.025139901 -0.017890713 -0.005164826 0.004650777 0.000862456 0.001313733 0.009722415 -0.016535109 0.002651055 0.002968330 0.012051734 -0.008235192 0.016051584 0.019884628 0.020799784 -0.017555575 -0.005256506 -0.001141609 0.001024076 0.001278154 -0.003494881 -0.004654172 -0.003312630 0.004259850 -0.003380910 -0.000159303 0.006486714 -0.012750289 0.000746605 -0.015024869 0.002487250 0.001630252 0.005690066 -0.010435759 0.000011755 -0.011636555 0.004199651 -0.000206813 0.017947164 0.021528611 0.007727764 -0.003263527 -0.004374811 0.004518780 0.003845690 0.005326795 0.001980170 0.002691418 0.003279354 -0.003074633 -0.000544568 -0.004794698 -0.001342249 -0.000111604 0.001954610 0.006232847 0.001472135 0.002041565 -0.005025791 -0.005737388 0.003718604 0.000089328 0.002853277 -0.005183043 0.000465914 0.001367114 0.001862382 -0.007567216 -0.003044126 -0.004136350 -0.006479044 0.002343191 0.003598824 -0.006991317 -0.003783164 -0.005366350 -0.004622393 0.003774728 0.004811509 0.003646997 -0.002013112 -0.003613053 0.005982523 0.005875982 -0.004521824 -0.001134664 0.006010794 0.002333562 0.001780099 0.000389556 0.004951327 0.001285929 0.000142510 -0.005575231 -0.001084394 -0.005490117 -0.000941220 -0.001301014 0.047012472 0.010408908 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1229.53303027964 -1229.53314599661 -0.000115716974 -1229.53314508912 0.000000907495 -1229.53326278686 -0.000117697742 -1229.53326136252 0.000001424346 -1229.53326330171 -0.000001939196 -1229.53326331769 -0.000000015973 -1229.53326332414 -0.000000006452 -1229.53326332505 -0.000000000909 -1229.53326332513 -0.000000000081 -1229.53326332518 -0.000000000054 -1229.53326333 11 1.224410460999e+03 -5.730381728226e+03 1.854954055843e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 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 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 -100.702517 -18.813291 -18.781808 -18.769470 -10.032781 -9.987520 -9.969519 -9.968621 -9.960405 -9.925869 -9.925722 -9.921338 -9.919510 -9.906099 -9.905540 -9.894919 -9.893292 -9.890515 -9.181538 -7.007295 -6.993560 -6.993256 -1.016845 -0.953968 -0.937759 -0.810869 -0.764249 -0.740443 -0.728604 -0.695761 -0.674156 -0.659517 -0.632829 -0.603601 -0.571183 -0.562822 -0.544480 -0.532756 -0.507684 -0.486568 -0.452789 -0.443569 -0.436393 -0.425740 -0.418593 -0.412458 -0.403058 -0.394462 -0.392874 -0.389331 -0.366658 -0.362131 -0.360979 -0.356875 -0.348912 -0.342203 -0.336982 -0.332514 -0.326755 -0.322565 -0.317072 -0.309059 -0.303569 -0.299711 -0.292841 -0.277255 -0.269113 -0.264763 -0.245224 -0.242754 -0.222119 -0.214106 -0.067604 -0.052962 -0.046994 -0.015088 0.037077 0.064232 0.067346 0.079654 0.082674 0.096272 0.103482 0.110688 0.119434 0.122303 0.128433 0.131160 0.136061 0.140420 0.148748 0.150494 0.160698 0.162875 0.163499 0.171024 0.177407 0.178391 0.184468 0.186546 0.190628 0.196750 0.205474 0.210707 0.218373 0.225458 0.230215 0.231234 0.240671 0.252695 0.258519 0.260366 0.268665 0.272024 0.283782 0.290516 0.303291 0.306028 0.308558 0.315344 0.321123 0.325686 0.338986 0.340509 0.346550 0.356157 0.362008 0.363917 0.371706 0.375382 0.382129 0.395514 0.399407 0.403029 0.411293 0.417843 0.424551 0.429670 0.441495 0.458250 0.464445 0.471403 0.485909 0.491462 0.502396 0.513739 0.533864 0.536847 0.549804 0.581824 0.608753 0.613992 0.629212 0.639169 0.646693 0.680786 0.691057 0.705801 0.725380 0.741017 0.761052 0.780802 0.816030 0.827085 0.842341 0.861385 0.872894 0.891033 0.906607 0.919607 0.921281 0.948370 0.953044 0.961565 0.976705 1.001715 1.012547 1.028797 1.029627 1.055056 1.060022 1.074142 1.075700 1.093001 1.099101 1.109047 1.122790 1.131473 1.134342 1.160102 1.165768 1.174605 1.203412 1.225406 1.236895 1.309044 1.323811 1.347641 1.375409 1.421973 1.462559 1.683722 1.767226 1.808320 5.875308 5.906339 5.910092 8.796804 22.257331 22.416977 22.476937 22.502710 22.560199 22.564448 22.573633 22.611337 22.627150 22.634093 22.652649 22.655555 22.674879 22.765049 41.514781 41.552794 41.579289 217.697586 137.016906 29.115201 29.116734 29.116664 15.955835 15.960095 15.956720 15.956755 15.958790 15.954883 15.955165 15.954561 15.954327 15.957400 15.958986 15.955326 15.955423 15.957692 21.398067 20.479079 20.497531 20.497519 2.473901 2.493354 2.816721 1.902443 2.174076 1.633481 1.573320 1.617611 1.523485 2.070919 1.402496 1.570512 1.476695 1.642092 1.681425 1.244569 1.586133 1.615028 1.189235 1.533789 1.407119 1.215087 1.605269 1.549447 1.399518 1.467334 1.226212 1.255247 1.249405 1.331144 1.522057 1.195295 1.123026 1.470559 1.399504 1.456064 1.400341 1.354853 1.621445 1.488633 1.290238 1.815995 1.060889 2.075553 2.366392 2.259441 2.062907 1.440899 2.361790 1.882625 2.243271 1.467895 1.688519 2.655636 2.086767 1.717131 1.653536 1.556496 1.194266 1.202926 1.523374 1.122457 1.198512 1.220578 1.631143 1.371906 1.265308 1.236082 1.227057 1.602019 1.218250 1.447235 1.343335 0.919705 1.325601 1.315776 1.362813 1.200939 1.173885 1.146074 1.460583 1.324093 1.356056 1.727921 1.663411 1.497150 1.719787 1.774076 1.427045 1.457926 1.723306 1.348319 1.333016 1.532746 1.464657 1.398730 1.349634 1.432993 1.525641 1.254829 1.490160 1.759270 1.710424 1.651343 1.840710 1.752518 1.774277 1.829545 2.196665 2.040050 2.095813 1.770980 2.206559 2.230144 1.861285 2.034314 2.076596 1.951560 2.384735 2.347502 2.542612 2.225582 2.312614 2.311077 2.069689 1.863742 2.122603 1.908426 3.260529 2.138726 2.717288 2.191974 2.367300 3.113353 2.304533 2.537672 2.527670 2.471218 2.553809 2.948696 2.466298 2.710795 3.031942 2.905452 2.736437 2.850625 2.906881 2.908403 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74383 1.22402 0.97453 1.01052 1.08732 0.92804 1.79678 1.78929 1.80150 0.22780 0.22835 0.22796 0.84704 0.75204 0.90144 0.84967 0.70707 0.96293 1.13237 0.85934 0.94246 0.92711 1.21657 1.09942 1.10137 0.36953 0.27303 0.37670 1.13240 0.85924 0.94937 0.91359 1.08321 1.14027 1.19056 0.27126 0.34010 0.38598 1.13254 0.85913 0.97763 0.85650 1.19488 1.12528 1.05378 0.41212 0.39212 0.21119 1.17456 0.81373 0.74863 0.51506 0.84339 0.82510 0.81172 0.03073 0.01385 0.03839 1.17428 0.81423 0.72593 0.61256 0.88313 0.90454 0.88013 0.10827 0.14562 0.12084 1.17421 0.81429 0.72514 0.70298 0.89771 0.91392 0.91174 0.18215 0.21077 0.17120 1.17422 0.81425 0.72666 0.70312 0.91658 0.89906 0.90368 0.19491 0.18743 0.18338 1.17465 0.81383 0.80591 0.26438 0.79273 0.78208 0.85601 0.09800 0.12223 0.06324 1.17444 0.81412 0.74839 0.62605 0.83062 0.85667 0.88726 0.09841 0.13286 0.10433 1.17430 0.81432 0.72378 0.60854 0.87602 0.89206 0.88401 0.10197 0.13631 0.13355 1.17445 0.81399 0.77041 0.33747 0.88964 0.83187 0.80925 -0.05955 -0.04842 0.18110 1.17426 0.81437 0.72500 0.68588 0.89782 0.91223 0.89138 0.19024 0.21404 0.18086 1.17438 0.81405 0.75539 0.54177 0.93943 0.90065 0.77681 0.16943 0.00943 0.23581 1.17439 0.81407 0.75508 0.53580 0.90260 0.93764 0.77584 0.05652 0.12929 0.23367 1.17438 0.81411 0.75369 0.52082 0.89125 0.94587 0.77898 -0.05693 0.15543 0.21521 1.17438 0.81411 0.75365 0.52334 0.94196 0.89246 0.78170 0.16962 -0.08592 0.22925 1.17450 0.81401 0.75101 0.64738 0.88509 0.81709 0.83025 -0.00998 -0.03085 0.23175 0.51174 0.28253 0.51153 0.27906 0.50700 0.26028 0.50900 0.24074 0.50907 0.27230 0.50838 0.28196 0.50795 0.25905 0.50705 0.23469 0.51255 0.25691 0.51209 0.26244 0.51346 0.28845 0.51348 0.28874 0.51056 0.27680 0.51060 0.27672 0.51096 0.26869 0.51028 0.22758 0.51202 0.23749 0.51153 0.23377 0.51131 0.23289 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 Cl O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.060136 -0.297914 -0.265990 -0.215166 0.184826 -0.369522 -0.704116 -0.703300 0.226926 -0.273157 -0.344858 0.299798 -0.686078 -0.317156 -0.314891 -0.192813 -0.194551 -0.110262 0.205731 0.209411 0.232721 0.250260 0.218627 0.209665 0.233002 0.258261 0.230541 0.225471 0.198095 0.197774 0.212643 0.212680 0.220349 0.262142 0.250485 0.254700 0.255803 0.00000 1.06505236e+00 4.68025202e-01 1.90658015e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7071 1.1896 0.4846 2.9964 -105.6645 -109.8316 -125.5889 -11.1590 0.4214 -0.1527 8.0305 3.8634 -11.8939 -11.1590 0.4214 -0.1527 66.2063 102.3757 16.4302 36.6260 53.5653 -7.5767 18.5111 15.4505 4.2368 4.3328 -5936.7432 -2928.9290 -593.1914 -375.2069 -34.5086 -287.7350 19.4711 2.5264 41.4069 -1593.5381 -1141.2197 -601.4289 16.5423 -12.4272 -78.0905 0 -1229.5332633 5.36E-9 2.317E-5 5.9704679,2.8723583,-8.8428262,-8.2964628,0.3132724,-0.1135347 C01 [X(C14H19Cl1O3)] 1.0650524 0.4680252 0.190658 @ -0.000009704 -0.000014008 0.000003112 0.000105568 0.000028840 0.000003091 -0.000049650 0.000019829 0.000013266 -0.000003755 0.000004998 0.000019522 -0.000116785 -0.000063817 0.000001390 0.000005306 -0.000006065 -0.000016964 0.000051271 0.000014468 0.000052739 0.000006133 0.000017354 -0.000035576 0.000048409 0.000021736 -0.000016954 0.000019470 -0.000017289 -0.000048366 -0.000006837 0.000005142 -0.000006356 -0.000062269 0.000015574 -0.000013241 -0.000002176 0.000002180 0.000006683 0.000030175 0.000006107 0.000021342 0.000024543 0.000032583 -0.000007700 -0.000002703 -0.000021892 0.000005021 -0.000012531 -0.000020035 0.000003092 -0.000004778 -0.000006527 0.000002014 -0.000002222 0.000000480 0.000012007 0.000005107 0.000006380 0.000007662 -0.000000650 -0.000011332 -0.000025076 -0.000020394 -0.000000722 -0.000027667 -0.000007739 -0.000006324 -0.000009427 -0.000002014 -0.000004465 -0.000012182 -0.000001384 0.000003561 0.000008819 0.000008433 -0.000000138 0.000015016 0.000000544 0.000002663 0.000007988 -0.000000587 -0.000007858 0.000011568 -0.000000972 0.000000504 -0.000002882 -0.000002186 -0.000003588 0.000000849 0.000006924 0.000003376 0.000001763 0.000002187 -0.000000642 0.000004567 0.000007806 -0.000004399 0.000002348 -0.000000996 0.000004352 0.000001854 -0.000010971 -0.000001817 0.000005726 0.000002901 -0.000002397 0.000007843 -0.000003474 0.000003191 0.000003106 251.60099999999989 AuxInfo=1/0/N:13,7,8,11,6,16,17,14,15,10,18,12,9,5,1,4,3,2/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1/rA:37ClOOO1CCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s5;s5;s3s4s5;s3s6;s6;s2;s11;s12;s12;s14;s15;s1s16s17;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s11;s11;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000015579 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H19ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.60099999999989 0 1 AuxInfo=1/0/N:13,7,8,11,6,16,17,14,15,10,18,12,9,5,1,4,3,2/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1/rA:37ClOOO1CCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s5;s5;s3s4s5;s3s6;s6;s2;s11;s12;s12;s14;s15;s1s16s17;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s11;s11;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27830.inp" -scrdir="/scratch/" chk=000015579-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 000015579 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 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 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 (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| 0.000267 0.000068 0.110510 0.028396 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.226423e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1421.4839443455 226 520 226 72 72 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 37 37 37 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 0 251.60099999999989 AuxInfo=1/0/N:13,7,8,11,6,16,17,14,15,10,18,12,9,5,1,4,3,2/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1/rA:37ClOOO1CCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s5;s5;s3s4s5;s3s6;s6;s2;s11;s12;s12;s14;s15;s1s16s17;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s11;s11;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.042431 0.000000 7.195408 2.903075 0.000000 6.942743 3.515881 2.324182 0.000000 6.964204 1.508835 2.438578 2.493147 0.000000 8.256344 5.064199 2.433114 4.240108 4.856104 0.000000 7.074231 2.509382 3.765841 2.820865 1.537024 6.191785 0.000000 8.328483 2.384909 2.897680 3.567584 1.537550 5.027217 2.558373 0.000000 6.884848 2.504347 1.389611 1.252540 1.553030 3.724251 2.525566 2.542110 0.000000 7.572066 4.301683 1.497302 2.746618 3.827732 1.527885 4.974521 4.304484 2.449014 0.000000 8.995735 6.525663 3.831841 5.217014 6.267843 1.547630 7.503860 6.497416 4.982366 2.545174 0.000000 4.626344 1.419644 3.438229 3.695181 2.519133 5.376489 3.102978 3.733607 3.001869 4.552382 6.690520 0.000000 9.924993 7.515524 5.000019 6.658562 7.413874 2.567352 8.758037 7.463727 6.275774 3.923100 1.543614 7.726647 0.000000 4.109432 2.444388 3.293186 3.903713 3.406676 4.674731 4.233377 4.553564 3.292625 4.039134 5.834288 1.415606 6.802760 0.000000 4.109345 2.459138 4.744189 4.494124 3.384697 6.742183 3.346984 4.640886 4.054256 5.818483 8.004134 1.415464 9.081755 2.455325 0.000000 2.795634 3.737149 4.525376 4.819837 4.683190 5.590663 5.265698 5.925518 4.472972 4.991710 6.517854 2.449206 7.451131 1.412193 2.836092 0.000000 2.794855 3.747001 5.672356 5.310173 4.667062 7.411544 4.580892 5.993191 5.061325 6.519801 8.520520 2.449094 9.582854 2.835673 1.412570 2.462976 0.000000 1.825861 4.217030 5.557999 5.427272 5.172138 6.896020 5.383634 6.509745 5.209329 6.145843 7.844357 2.800484 8.835754 2.428744 2.429168 1.408492 1.408423 0.000000 7.644204 4.779203 2.651031 4.646838 4.909933 1.107413 6.314182 5.151993 3.974017 2.164525 2.186407 4.963913 2.803888 4.107248 6.341096 4.960382 6.929491 6.322874 0.000000 9.084918 5.201577 2.646626 4.622242 4.895864 1.106912 6.289671 4.721655 3.959500 2.162058 2.186443 5.779568 2.804516 5.277052 7.173073 6.345362 7.996397 7.617567 1.777907 0.000000 7.969797 3.464509 4.064295 2.790260 2.178294 6.406221 1.103347 2.823216 2.783076 5.119462 7.630897 4.122923 8.936417 5.132738 4.405613 6.165435 5.572341 6.328396 6.707990 6.432345 0.000000 6.253607 2.820169 4.063665 2.732074 2.195716 6.413993 1.102080 3.520269 2.759738 5.102826 7.628877 2.875786 8.950128 3.926222 2.843736 4.722045 3.865489 4.671963 6.488523 6.691841 1.776488 0.000000 7.377610 2.723292 4.589472 3.914235 2.167389 7.017451 1.103496 2.783672 3.484180 5.909348 8.401503 3.407742 9.578902 4.721395 3.392308 5.730501 4.692557 5.693944 7.051046 7.036414 1.795851 1.803075 0.000000 9.143694 3.377641 3.261084 3.578752 2.186752 5.261748 2.828065 1.104294 2.812238 4.462999 6.622519 4.637975 7.639747 5.417230 5.489151 6.764489 6.822389 7.347623 5.601063 4.864317 2.644620 3.839272 3.156272 0.000000 8.578102 2.601330 3.906405 4.481309 2.165319 6.012760 2.785492 1.103230 3.494373 5.355608 7.514318 3.981922 8.409822 5.001898 4.665109 6.333050 6.069975 6.759281 6.028604 5.677883 3.161751 3.795673 2.554962 1.794510 0.000000 8.458646 2.597082 2.563419 3.942382 2.177408 4.334227 3.507400 1.100830 2.772732 3.920479 5.840067 3.921383 6.650577 4.464606 5.042116 5.876294 6.327769 6.653218 4.386272 3.913267 3.829223 4.352040 3.782025 1.796982 1.794789 0.000000 8.379792 4.930810 2.122414 2.671887 4.137999 2.201409 5.101757 4.498979 2.697046 1.105856 2.837035 5.294145 4.271325 4.953569 6.478596 5.902735 7.233613 6.960911 3.104888 2.538850 5.005619 5.282307 6.092455 4.382990 5.597494 4.246319 0.000000 6.775226 4.474584 2.122795 2.706584 4.148765 2.203297 5.125564 4.947083 2.711416 1.106276 2.840666 4.376899 4.275361 3.667620 5.530729 4.363789 6.018969 5.498437 2.542885 3.104333 5.350999 5.013392 6.103271 5.189097 5.950836 4.685225 1.790089 0.000000 9.703958 6.994274 4.139482 5.208397 6.502631 2.183674 7.633758 6.669434 5.141684 2.774958 1.108926 7.249420 2.180354 6.524195 8.533254 7.257459 9.111017 8.522106 3.099944 2.539635 7.600384 7.792791 8.579128 6.610880 7.733113 6.099739 2.612174 3.166122 0.000000 8.372430 6.687435 4.142918 5.229856 6.513805 2.184960 7.654224 6.981209 5.153088 2.776956 1.108910 6.619036 2.180503 5.622211 7.848305 6.085895 8.192235 7.389558 2.541776 3.100687 7.834834 7.619204 8.591592 7.170345 7.994852 6.414222 3.164028 2.618240 1.775556 0.000000 10.652304 7.649280 5.146780 6.946139 7.481832 2.828342 8.869624 7.303469 6.458253 4.245546 2.197823 8.050597 1.106056 7.264412 9.444453 8.063620 10.077755 9.441764 3.159523 2.612851 8.997007 9.192325 9.635546 7.413243 8.215776 6.425288 4.487909 4.833057 2.548539 3.107066 0.000000 9.453371 7.378460 5.157876 6.967455 7.500674 2.836913 8.895454 7.600982 6.474689 4.252299 2.198487 7.493906 1.105973 6.470317 8.835609 7.028533 9.258289 8.434419 2.621497 3.172806 9.204308 9.052044 9.655707 7.928085 8.474824 6.737237 4.835411 4.494983 3.107236 2.544016 1.785888 0.000000 10.572086 8.526747 5.947455 7.413162 8.381755 3.531214 9.672344 8.479184 7.160545 4.739247 2.200322 8.669133 1.104969 7.690218 9.993733 8.228251 10.419358 9.601956 3.821607 3.818027 9.803915 9.813051 10.536611 8.600499 9.451271 7.700722 4.960195 4.967759 2.521616 2.527215 1.786888 1.786583 0.000000 4.981907 2.652710 2.630543 3.826084 3.448535 3.668749 4.579253 4.359430 3.075164 3.257018 4.860354 2.168277 5.756187 1.093862 3.438042 2.186517 3.929045 3.429849 3.031165 4.269430 5.365012 4.459665 5.153000 5.182507 4.950915 4.036267 4.271533 3.020288 5.608435 4.736532 6.190223 5.417381 6.676035 0.000000 4.975364 2.687642 5.250697 4.841915 3.421010 7.428480 3.030116 4.530511 4.404146 6.451587 8.756344 2.175033 9.853203 3.442569 1.094025 3.929773 2.180678 3.426467 7.101682 7.744403 4.077489 2.646535 2.756524 5.325447 4.344634 5.107503 7.006094 6.277298 9.214738 8.682831 10.133622 9.658811 10.794359 4.333041 0.000000 2.922648 4.623954 4.913603 5.372354 5.512185 5.500476 6.205581 6.691821 5.081998 5.093724 6.218075 3.445324 7.044839 2.183870 3.929830 1.093851 3.449917 2.177113 4.798509 6.359392 7.045072 5.671915 6.741727 7.500478 7.182816 6.517491 6.050277 4.364309 7.031770 5.661835 7.760358 6.543226 7.734723 2.534098 5.023430 0.000000 2.922259 4.637378 6.691342 6.132717 5.486885 8.486913 5.156930 6.796400 5.975965 7.548288 9.581396 3.444675 10.663232 3.929268 2.183383 3.450146 1.093683 2.177468 8.021133 9.067478 6.109610 4.378881 5.132704 7.591318 6.769286 7.224333 8.212285 7.025914 10.147587 9.226129 11.166844 10.339250 11.485835 5.022589 2.523656 4.346933 0.000000 C14H19ClO3 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 0 251.60099999999989 AuxInfo=1/0/N:13,7,8,11,6,16,17,14,15,10,18,12,9,5,1,4,3,2/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1/rA:37ClOOO1CCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s5;s5;s3s4s5;s3s6;s6;s2;s11;s12;s12;s14;s15;s1s16s17;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s11;s11;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4131564 0.2002387 0.1480889 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= 11325 NPrTT= 56379 LenC2= 9859 LenP2D= 31152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.91D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 221 221 221 221 221 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1229.12538954976 -1229.12248436294 0.002905186815 -1229.36252649034 -0.240042127396 -1228.51390916319 0.848617327146 -1229.45315820811 -0.939249044919 -1229.52967881512 -0.076520607012 -1229.53258567266 -0.002906857535 -1229.53290165154 -0.000315978886 -1229.53294420141 -0.000042549866 -1229.53294818452 -0.000003983110 -1229.53314231430 -0.000194129779 -1229.53314250425 -0.000000189954 -1229.53314250279 0.000000001468 -1229.53314268372 -0.000000180934 -1229.53314271824 -0.000000034522 -1229.53314272012 -0.000000001877 -1229.53314272025 -0.000000000130 -1229.53314272028 -0.000000000031 -1229.53314272 18 1.224410916336e+03 -5.730381963105e+03 1.854953959703e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 939524096 MDV= 610349431 LenX= 610349431 LenY= 610297914 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859081. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 2.69D+02 7.22D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 8.78D+01 3.47D+00. 111 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 3.88D-01 1.16D-01. 111 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 2.77D-04 2.61D-03. 66 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 5.25D-08 2.07D-05. 5 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 5.44D-12 2.02D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 1.14D-15 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 517 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.873 -10.562 192.474 13.218 -4.139 116.969 316.058 -21.025 324.783 36.626 -13.421 218.175 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2689.400S 2017-04-22T01:53:16.000+02:00 -100.70254 -18.81328 -18.78180 -18.76948 -10.03278 -9.98752 -9.96952 -9.96860 -9.96040 -9.92586 -9.92572 -9.92133 -9.91950 -9.90608 -9.90552 -9.89492 -9.89331 -9.89050 -9.18156 -7.00731 -6.99358 -6.99328 -1.01685 -0.95396 -0.93776 -0.81087 -0.76425 -0.74044 -0.72860 -0.69576 -0.67415 -0.65952 -0.63283 -0.60360 -0.57118 -0.56282 -0.54448 -0.53275 -0.50768 -0.48657 -0.45279 -0.44357 -0.43639 -0.42574 -0.41859 -0.41246 -0.40306 -0.39446 -0.39287 -0.38933 -0.36665 -0.36213 -0.36098 -0.35688 -0.34891 -0.34220 -0.33698 -0.33251 -0.32676 -0.32257 -0.31707 -0.30906 -0.30357 -0.29971 -0.29284 -0.27725 -0.26911 -0.26476 -0.24523 -0.24276 -0.22212 -0.21411 -0.06762 -0.05296 -0.04699 -0.01508 0.03710 0.06424 0.06736 0.07966 0.08269 0.09626 0.10349 0.11069 0.11944 0.12231 0.12844 0.13116 0.13606 0.14042 0.14875 0.15050 0.16070 0.16287 0.16350 0.17103 0.17740 0.17840 0.18447 0.18655 0.19063 0.19674 0.20546 0.21070 0.21837 0.22546 0.23023 0.23124 0.24066 0.25273 0.25851 0.26038 0.26868 0.27204 0.28379 0.29056 0.30333 0.30603 0.30858 0.31536 0.32115 0.32567 0.33896 0.34051 0.34662 0.35618 0.36201 0.36393 0.37173 0.37538 0.38211 0.39560 0.39945 0.40302 0.41132 0.41786 0.42453 0.42967 0.44149 0.45825 0.46448 0.47144 0.48592 0.49146 0.50238 0.51377 0.53385 0.53690 0.54982 0.58188 0.60875 0.61397 0.62918 0.63919 0.64674 0.68077 0.69105 0.70581 0.72540 0.74101 0.76110 0.78073 0.81606 0.82708 0.84236 0.86137 0.87288 0.89101 0.90662 0.91959 0.92127 0.94838 0.95305 0.96158 0.97670 1.00171 1.01255 1.02881 1.02963 1.05505 1.06004 1.07414 1.07570 1.09300 1.09909 1.10904 1.12279 1.13147 1.13434 1.16009 1.16577 1.17460 1.20341 1.22541 1.23690 1.30905 1.32381 1.34763 1.37538 1.42198 1.46256 1.68369 1.76723 1.80831 5.87537 5.90636 5.91010 8.79679 22.25734 22.41698 22.47695 22.50272 22.56020 22.56445 22.57363 22.61134 22.62717 22.63408 22.65267 22.65555 22.67488 22.76505 41.51478 41.55280 41.57930 217.69757 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 Cl O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.060167 -0.297983 -0.265965 -0.215131 0.184929 -0.369291 -0.704119 -0.703246 0.226693 -0.273184 -0.344716 0.300167 -0.685991 -0.317220 -0.315137 -0.192845 -0.194516 -0.110282 0.205635 0.209335 0.232726 0.250273 0.218660 0.209678 0.233032 0.258253 0.230543 0.225452 0.198015 0.197713 0.212585 0.212640 0.220316 0.262105 0.250529 0.254721 0.255792 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 Cl O O O C C C C C C C C C C C C C C -0.060167 -0.297983 -0.265965 -0.215131 0.184929 0.045680 -0.002460 -0.002283 0.226693 0.182811 0.051012 0.300167 -0.040449 -0.055116 -0.064608 0.061876 0.061276 -0.110282 0.00000 -1.12341158e+00 3.03092638e-01 -1.91619888e-01 2.00873431e+02 -1.05622461e+01 1.92474217e+02 1.32181737e+01 -4.13886060e+00 1.16969080e+02 -15.9255 -9.9982 -4.5484 0.0007 0.0011 0.0013 9.8426 11.6672 29.4498 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.9114 11.2175 29.0096 46.3586 55.8108 66.6805 70.0620 104.2701 121.9373 160.1399 172.1448 200.4114 208.9874 215.8862 232.8191 246.3589 255.8981 272.0784 296.8315 322.5747 357.1697 379.7414 406.1587 417.6005 419.2849 436.6399 491.6372 520.7963 560.4579 623.4335 631.8128 697.9269 719.1270 737.0447 737.8584 792.5664 798.5255 818.6425 835.4544 851.1393 885.5822 908.4186 926.5752 932.8756 944.8116 946.8983 959.3704 995.8850 1003.8933 1038.3569 1065.9596 1076.5058 1093.4775 1104.5159 1124.3587 1140.9438 1143.4292 1158.8806 1190.3393 1208.8171 1225.7277 1244.0216 1267.6827 1269.8066 1278.5527 1284.1967 1342.3335 1357.7313 1369.5050 1376.6275 1390.3254 1392.1771 1392.9627 1450.9090 1459.5495 1463.3422 1467.1418 1468.2295 1471.7941 1475.2812 1479.6354 1481.9208 1489.5055 1582.4186 1588.9858 1618.3205 2969.1041 2976.2800 2988.7112 2999.8792 3001.4430 3004.2536 3012.3206 3041.5746 3068.3633 3077.1666 3077.8044 3098.8797 3104.3183 3110.9658 3126.1312 3157.5777 3157.8585 3175.9137 3179.5775 2.0189 4.6354 3.4666 4.4170 5.1815 4.2481 4.5020 2.7981 2.8966 3.7912 3.7671 1.1333 1.4237 1.9889 1.8443 2.9765 2.4185 3.3899 4.0052 4.1092 4.1297 3.4610 3.7887 3.0649 4.2703 4.5410 5.0869 3.8227 3.4854 7.1023 4.8453 5.5848 5.2378 1.1166 3.2069 1.1472 6.0593 1.2426 2.2157 3.0295 4.5108 1.9004 1.1694 1.8423 1.6411 1.5861 1.3474 4.0156 1.3229 3.2932 2.5181 2.2756 1.3574 2.9418 2.6836 1.8659 1.7767 1.2988 2.7031 1.3650 4.2712 3.1762 1.1675 1.3222 1.2548 1.0796 1.4233 6.1464 1.5612 1.2401 2.5679 1.3961 1.2358 1.0523 1.0588 2.1843 1.0686 1.1022 1.0657 1.0423 1.0630 1.0592 1.0905 8.0677 6.4640 11.0038 1.0590 1.0369 1.0600 1.0568 1.0351 1.0355 1.1004 1.1037 1.1047 1.1043 1.0994 1.0999 1.0991 1.1009 1.1003 1.0884 1.0889 1.0969 1.0977 0.0001 0.0003 0.0017 0.0056 0.0095 0.0111 0.0130 0.0179 0.0254 0.0573 0.0658 0.0268 0.0366 0.0546 0.0589 0.1064 0.0933 0.1479 0.2079 0.2519 0.3104 0.2941 0.3682 0.3149 0.4423 0.5101 0.7244 0.6109 0.6450 1.6264 1.1396 1.6028 1.5959 0.3574 1.0287 0.4246 2.2764 0.4907 0.9112 1.2931 2.0843 0.9240 0.5915 0.9446 0.8631 0.8379 0.7307 2.3465 0.7855 2.0920 1.6858 1.5537 0.9563 2.1145 1.9989 1.4311 1.3686 1.0277 2.2566 1.1752 3.7808 2.8961 1.1054 1.2561 1.2085 1.0490 1.5110 6.6758 1.7252 1.3846 2.9246 1.5942 1.4128 1.3052 1.3290 2.7558 1.3552 1.4000 1.3601 1.3366 1.3712 1.3705 1.4255 11.9026 9.6160 16.9794 5.5005 5.4119 5.5784 5.6036 5.4943 5.5065 5.8829 6.0158 6.1276 6.1610 6.1358 6.2231 6.2406 6.2778 6.3357 6.3936 6.3975 6.5183 6.5384 0.0057 0.0885 0.0945 0.7027 0.4326 0.2671 0.5877 0.2021 0.9681 1.7741 1.0854 0.0469 0.4574 0.8262 2.1479 5.7206 2.7230 4.5038 2.1020 4.9669 5.0071 3.7316 2.7024 1.3402 7.9845 6.5491 6.8335 17.5017 12.8396 0.9219 32.2509 17.4326 6.1727 5.9132 7.6663 0.5212 5.7185 0.3016 45.6179 46.1333 40.1058 2.6115 0.4488 13.8800 7.4451 10.1668 0.9465 51.1861 7.8893 18.7528 66.3593 42.3383 46.8267 239.0074 4.6732 92.0959 98.5741 9.7285 55.9282 0.1062 13.0438 17.7920 0.4023 4.7556 1.5834 0.0991 0.0653 0.8224 8.2799 30.4344 4.5812 12.3488 24.0098 6.8945 1.9062 159.6455 4.0176 6.7817 0.3434 13.2605 8.0385 15.9898 22.8729 0.4375 4.4011 151.7740 24.8162 29.3955 18.0494 37.8594 7.8652 19.8409 5.8783 2.8143 0.3237 121.5193 48.4801 1.6485 39.0974 18.2467 13.0517 5.1196 0.5140 6.9970 0.2775 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.05 -0.01 0.04 0.01 0.03 -0.02 -0.01 0.02 -0.01 0.11 -0.07 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