Gaussian 09 GINC-KIMIK2034 CBGUSER 000298812 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 235.17726099999987 0 1 AuxInfo=1/0/N:6,7,8,9,16,14,15,12,13,10,4,5,11,3,2,1/E:(1,2,3,4)(6,7)(8,9)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,15.4,16.1/rA:37S1P4OCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s4;s5;s5;s3;s10;s11;s11;s12;s13;s14s15;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10911.inp" -scrdir="/scratch/" chk=000298812.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000298812 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 32 31 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 2 3 4 5 10 6 7 17 8 9 18 19 20 21 22 23 24 25 26 27 28 29 30 11 31 32 12 13 14 33 15 34 16 35 16 36 37 1.9428 1.6815 1.8964 1.896 1.4483 1.5223 1.523 1.1198 1.5237 1.521 1.1219 1.1003 1.1022 1.0968 1.0985 1.1018 1.0994 1.0997 1.102 1.0968 1.0983 1.1006 1.1015 1.5044 1.112 1.1093 1.403 1.4017 1.3971 1.0892 1.3982 1.0929 1.3992 1.0882 1.3983 1.0889 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 1 1 1 3 3 4 2 2 2 2 6 6 7 2 2 2 8 8 9 4 4 4 19 19 20 4 4 4 22 22 23 5 5 5 25 25 26 5 5 5 28 28 29 3 3 3 11 11 31 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 2 2 2 2 2 2 3 4 4 4 4 4 4 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 5 4 5 5 10 6 7 17 7 17 17 8 9 18 9 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 32 31 32 32 12 13 13 14 33 33 15 34 34 16 35 35 16 36 36 15 37 37 114.8572 115.2119 115.2279 98.883 105.7558 105.1254 117.7958 109.0369 108.2518 108.1568 112.3879 109.8135 109.0923 108.6399 110.2483 107.3633 112.3029 109.5822 108.5822 110.1642 112.9382 113.4643 105.5767 106.3221 107.8716 110.5683 112.9253 112.6458 106.141 106.645 107.5076 110.3344 112.6374 113.2188 106.0108 106.4285 107.7724 110.5094 113.1028 113.0886 106.218 106.399 107.0639 110.9186 100.3714 111.5075 111.7716 113.1223 108.4299 119.7337 120.3744 119.8919 120.0165 119.7449 120.2377 119.8851 120.1374 119.9706 120.0416 119.968 119.9902 120.1725 119.7565 120.0706 119.9895 119.9928 120.0177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 1 4 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 2 2 2 7 7 7 17 17 17 2 2 2 6 6 6 17 17 17 2 2 2 9 9 9 18 18 18 2 2 2 8 8 8 18 18 18 3 3 31 31 32 32 10 10 13 13 10 10 12 12 11 11 33 33 11 11 34 34 12 12 35 35 13 13 36 36 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 10 10 10 6 7 17 6 7 17 6 7 17 8 9 18 8 9 18 8 9 18 11 31 32 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 12 13 12 13 12 13 14 33 14 33 15 34 15 34 16 35 16 35 16 36 16 36 15 37 15 37 14 37 14 37 -18.1948 -141.3948 110.0326 65.2438 -57.3071 -175.3816 -171.8105 65.6386 -52.4359 -62.7273 174.7219 56.6473 165.1652 41.7074 -76.4057 37.1585 -86.2992 155.5876 -66.8735 169.6688 51.5557 -78.9904 162.7393 48.0581 -176.7817 -59.0047 64.1551 -56.7516 61.0255 -175.8148 64.8781 -177.3449 -54.1852 -178.6618 62.581 -59.4492 60.854 -57.9032 -179.9334 -61.1859 -179.9431 58.0267 -173.7291 -55.4838 67.1157 -51.511 66.7343 -170.6663 69.2523 -172.5023 -49.9029 -173.6645 67.4035 -54.5114 65.0347 -53.8973 -175.8122 -56.3033 -175.2353 62.8499 -65.7578 114.2951 45.3546 -134.5925 168.086 -11.861 -179.5001 0.8509 0.4472 -179.2018 179.3116 -1.6508 -0.6353 178.4022 0.0275 179.887 179.6747 -0.4658 0.3504 -179.8812 -178.6888 1.0797 -0.3138 179.7224 179.8266 -0.1371 0.1246 -179.9117 -179.6431 0.3206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 222 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= 10731 NPrTT= 51757 LenC2= 9919 LenP2D= 31123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 9.97D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 57 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00143 0.00204 0.00231 0.00262 0.00321 0.00375 0.00403 0.01257 0.01500 0.01908 0.01930 0.02096 0.02111 0.02119 0.02138 0.02181 0.02499 0.03429 0.03661 0.04130 0.04382 0.04717 0.05084 0.05229 0.05429 0.05501 0.05579 0.05623 0.05652 0.05708 0.05772 0.05797 0.06101 0.06878 0.08322 0.09170 0.11034 0.11952 0.12812 0.13866 0.14228 0.14484 0.15171 0.15666 0.15788 0.15816 0.15883 0.15974 0.15985 0.15992 0.16004 0.16027 0.16055 0.16103 0.16208 0.16226 0.16321 0.16470 0.16851 0.16976 0.17484 0.18423 0.19133 0.19812 0.21564 0.21966 0.22231 0.23144 0.23454 0.24633 0.28597 0.29926 0.30386 0.30609 0.31080 0.31247 0.31920 0.32220 0.32512 0.33055 0.33380 0.33521 0.33540 0.33577 0.33652 0.33743 0.33828 0.33868 0.33957 0.34016 0.34218 0.34413 0.34838 0.34924 0.34971 0.35030 0.35318 0.40897 0.41537 0.42086 0.43884 0.45749 0.45992 0.49763 RFO step: Lambda=-2.78957490D-08. 1 2 0.00103292 0.00000046 0.00000017 0.00000001 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 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.96592 3.35378 3.59670 3.60167 2.82569 2.91760 2.91406 2.09211 2.91862 2.91394 2.09344 2.08916 2.08879 2.08871 2.08969 2.08839 2.08644 2.08966 2.08600 2.08842 2.08968 2.08646 2.08675 2.85954 2.08619 2.09341 2.68039 2.68174 2.67022 2.07331 2.66939 2.07363 2.67363 2.07102 2.67424 2.07080 2.07111 2.00790 1.98295 2.00754 1.75222 1.78265 1.90428 2.09311 1.92209 1.90769 1.82365 1.96197 1.93225 1.91106 1.93271 1.91981 1.80770 1.96515 1.92810 1.90383 1.91074 1.92961 1.96383 1.88635 1.87898 1.89209 1.91110 1.93208 1.94408 1.89375 1.88840 1.89320 1.90675 1.92800 1.96611 1.88933 1.87790 1.89363 1.90746 1.93820 1.94297 1.88968 1.89332 1.89090 1.95055 1.81070 1.89569 1.94435 1.93946 1.91856 2.10599 2.09984 2.07735 2.10504 2.08435 2.09380 2.10281 2.07603 2.10432 2.09428 2.09448 2.09440 2.09645 2.09179 2.09494 2.09044 2.09549 2.09725 0.00973 -2.12586 2.19688 1.20259 -0.96094 -3.00492 -2.92755 1.19211 -0.85187 -1.06274 3.05692 1.01294 3.07497 0.89164 -1.14117 0.88759 -1.29574 2.95464 -0.95641 -3.13975 1.11064 -1.82681 2.35951 0.31903 -3.10803 -1.03177 1.08660 -0.97629 1.09997 -3.06485 1.16716 -3.03977 -0.92140 -3.12799 1.06805 -1.03997 1.01532 -1.07182 3.10334 -1.14001 3.05603 0.94801 -3.10829 -1.03183 1.08894 -0.95081 1.12565 -3.03676 1.18251 -3.02421 -0.90344 -3.03022 1.16938 -0.93915 1.08833 -0.99525 -3.10378 -1.05862 3.14098 1.03245 -1.53697 1.60791 0.47968 -2.65862 2.62546 -0.51284 -3.14144 0.00000 -0.00310 3.13834 3.13877 -0.01118 0.00042 3.13365 0.00404 3.13921 -3.13739 -0.00222 0.00131 -3.13646 -3.13179 0.01363 -0.00228 3.13567 -3.13745 0.00050 -0.00038 -3.13832 3.13738 -0.00056 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00004 0.00001 0.00001 0.00000 0.00003 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 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 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00013 0.00004 -0.00001 -0.00001 0.00003 0.00002 -0.00002 0.00007 0.00003 0.00000 0.00002 0.00000 0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00003 0.00000 0.00002 0.00003 -0.00001 0.00005 0.00001 0.00000 0.00001 0.00005 0.00001 0.00002 0.00001 0.00001 -0.00007 -0.00002 0.00004 0.00003 0.00011 -0.00009 -0.00010 0.00003 -0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00004 0.00013 -0.00002 -0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00004 -0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00006 0.00007 -0.00003 -0.00006 -0.00004 0.00001 0.00009 -0.00009 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00003 -0.00004 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00002 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0.00007 -0.00004 -0.00003 0.00001 0.00002 -0.00004 -0.00005 0.00002 0.00004 -0.00003 0.00007 0.00000 0.00016 -0.00006 -0.00007 -0.00007 0.00006 0.00016 -0.00014 -0.00002 0.00000 -0.00004 0.00004 0.00003 0.00005 -0.00008 0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00003 0.00003 0.00000 0.00077 0.00073 0.00076 -0.00025 -0.00026 -0.00019 -0.00027 -0.00028 -0.00021 -0.00027 -0.00028 -0.00021 0.00028 0.00042 0.00033 0.00037 0.00051 0.00042 0.00028 0.00042 0.00033 -0.00131 -0.00132 -0.00144 -0.00053 -0.00047 -0.00052 -0.00054 -0.00048 -0.00052 -0.00056 -0.00050 -0.00055 0.00010 0.00012 0.00011 0.00002 0.00004 0.00004 0.00002 0.00004 0.00003 0.00074 0.00073 0.00078 0.00069 0.00067 0.00073 0.00072 0.00070 0.00075 -0.00022 -0.00022 -0.00028 -0.00011 -0.00011 -0.00017 -0.00015 -0.00014 -0.00020 -0.00019 -0.00019 -0.00003 -0.00004 -0.00006 -0.00006 -0.00018 0.00007 -0.00017 0.00007 0.00014 0.00049 0.00013 0.00049 0.00009 0.00000 -0.00015 -0.00025 -0.00001 0.00002 -0.00037 -0.00035 0.00003 -0.00008 0.00013 0.00002 -0.00007 0.00004 -0.00010 0.00001 3.96590 3.35384 3.59672 3.60162 2.82576 2.91763 2.91411 2.09208 2.91873 2.91396 2.09344 2.08918 2.08878 2.08876 2.08972 2.08842 2.08644 2.08967 2.08603 2.08844 2.08971 2.08651 2.08675 2.85957 2.08618 2.09345 2.68042 2.68176 2.67032 2.07332 2.66939 2.07364 2.67370 2.07104 2.67429 2.07082 2.07113 2.00782 1.98296 2.00759 1.75232 1.78262 1.90423 2.09301 1.92219 1.90764 1.82362 1.96196 1.93228 1.91103 1.93266 1.91986 1.80772 1.96504 1.92816 1.90388 1.91074 1.92958 1.96386 1.88641 1.87896 1.89206 1.91109 1.93207 1.94407 1.89375 1.88843 1.89322 1.90672 1.92807 1.96607 1.88930 1.87791 1.89365 1.90741 1.93815 1.94299 1.88972 1.89329 1.89097 1.95055 1.81086 1.89563 1.94428 1.93938 1.91862 2.10615 2.09970 2.07733 2.10504 2.08431 2.09384 2.10284 2.07608 2.10424 2.09429 2.09445 2.09443 2.09646 2.09180 2.09492 2.09041 2.09552 2.09725 0.01051 -2.12513 2.19764 1.20234 -0.96120 -3.00511 -2.92781 1.19184 -0.85207 -1.06301 3.05664 1.01273 3.07526 0.89206 -1.14083 0.88797 -1.29523 2.95506 -0.95613 -3.13932 1.11097 -1.82812 2.35819 0.31758 -3.10856 -1.03224 1.08608 -0.97683 1.09949 -3.06537 1.16660 -3.04027 -0.92195 -3.12789 1.06817 -1.03986 1.01534 -1.07178 3.10338 -1.13999 3.05607 0.94804 -3.10755 -1.03110 1.08972 -0.95012 1.12633 -3.03604 1.18323 -3.02351 -0.90269 -3.03044 1.16916 -0.93943 1.08822 -0.99536 -3.10395 -1.05877 3.14084 1.03224 -1.53716 1.60772 0.47965 -2.65866 2.62541 -0.51290 3.14157 0.00007 -0.00327 3.13841 3.13891 -0.01069 0.00055 3.13414 0.00414 3.13921 -3.13755 -0.00247 0.00130 -3.13644 -3.13216 0.01329 -0.00224 3.13559 -3.13732 0.00052 -0.00045 -3.13829 3.13728 -0.00055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000009 0.003545 0.001033 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.939072e-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 R35 R36 R37 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 2 3 4 5 10 6 7 17 8 9 18 19 20 21 22 23 24 25 26 27 28 29 30 11 31 32 12 13 14 33 15 34 16 35 16 36 37 2.0987 1.7747 1.9033 1.9059 1.4953 1.5439 1.5421 1.1071 1.5445 1.542 1.1078 1.1055 1.1053 1.1053 1.1058 1.1051 1.1041 1.1058 1.1039 1.1051 1.1058 1.1041 1.1043 1.5132 1.104 1.1078 1.4184 1.4191 1.413 1.0971 1.4126 1.0973 1.4148 1.0959 1.4151 1.0958 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 1 1 1 3 3 4 2 2 2 2 6 6 7 2 2 2 8 8 9 4 4 4 19 19 20 4 4 4 22 22 23 5 5 5 25 25 26 5 5 5 28 28 29 3 3 3 11 11 31 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 2 2 2 2 2 2 3 4 4 4 4 4 4 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 5 4 5 5 10 6 7 17 7 17 17 8 9 18 9 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 32 31 32 32 12 13 13 14 33 33 15 34 34 16 35 35 16 36 36 15 37 37 115.044 113.6148 115.0238 100.3945 102.1383 109.1074 119.9264 110.1277 109.3028 104.4875 112.4126 110.7098 109.4955 110.7362 109.9967 103.5737 112.5945 110.4722 109.0816 109.4775 110.5588 112.519 108.0796 107.6578 108.4089 109.4982 110.7003 111.3877 108.5036 108.1975 108.4721 109.2489 110.4665 112.6496 108.2504 107.5959 108.497 109.2893 111.0508 111.3242 108.2706 108.4793 108.3406 111.7585 103.7457 108.6152 111.4029 111.1226 109.9253 120.6645 120.3118 119.0234 120.6098 119.4243 119.9659 120.4819 118.9476 120.5687 119.9936 120.005 120.0004 120.1176 119.8508 120.0312 119.7733 120.063 120.1634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 1 4 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 2 2 2 7 7 7 17 17 17 2 2 2 6 6 6 17 17 17 2 2 2 9 9 9 18 18 18 2 2 2 8 8 8 18 18 18 3 3 31 31 32 32 10 10 13 13 10 10 12 12 11 11 33 33 11 11 34 34 12 12 35 35 13 13 36 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 10 10 10 6 7 17 6 7 17 6 7 17 8 9 18 8 9 18 8 9 18 11 31 32 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 12 13 12 13 12 13 14 33 14 33 15 34 15 34 16 35 16 35 16 36 16 36 15 37 15 37 14 37 14 0.5576 -121.8027 125.8719 68.9032 -55.0577 -172.1692 -167.7361 68.303 -48.8085 -60.8906 175.1485 58.037 176.183 51.0871 -65.3839 50.8554 -74.2406 169.2884 -54.7982 -179.8942 63.6348 -104.6686 135.1899 18.2788 -178.0769 -59.1159 62.2575 -55.9374 63.0236 -175.603 66.8732 -174.1658 -52.7923 -179.2208 61.1948 -59.586 58.1734 -61.411 177.8082 -65.3178 175.0978 54.3171 -178.0918 -59.1193 62.3919 -54.4774 64.4952 -173.9937 67.7529 -173.2746 -51.7634 -173.619 67.0006 -53.8095 62.3568 -57.0236 -177.8337 -60.6547 179.9648 59.1548 -88.0621 92.1267 27.4837 -152.3276 150.428 -29.3833 180.0089 0.0001 -0.1774 179.8137 179.8383 -0.6408 0.024 179.5449 0.2317 179.8637 -179.7594 -0.1274 0.075 -179.7058 -179.4381 0.7811 -0.1305 179.6607 -179.7626 0.0286 -0.0218 -179.8127 179.7586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 235.17726099999987 AuxInfo=1/0/N:6,7,8,9,16,14,15,12,13,10,4,5,11,3,2,1/E:(1,2,3,4)(6,7)(8,9)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,15.4,16.1/rA:37S1P4OCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s4;s5;s5;s3;s10;s11;s11;s12;s13;s14s15;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.942849 0.000000 3.057559 1.681503 0.000000 3.241902 1.896409 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74105 1.22734 0.97747 1.00963 1.05408 0.95740 1.80368 1.80378 1.78977 0.21083 0.21080 0.21262 0.75503 0.75765 0.59134 0.88407 0.87835 0.40794 0.74228 1.22723 0.95524 1.02473 0.98637 0.56381 1.82938 1.83065 1.83299 0.16621 0.16525 0.16236 0.54715 0.57492 0.63564 0.43505 0.41213 0.33882 1.13234 0.85945 0.92901 0.95324 1.03524 1.20865 1.19571 0.28958 0.44875 0.42854 1.17432 0.81416 0.71107 0.66136 0.84954 0.86828 0.91155 0.08020 0.06420 0.14793 1.17431 0.81414 0.70978 0.67113 0.91174 0.86514 0.85304 0.13975 0.10603 0.03473 1.17421 0.81433 0.72261 0.68623 0.87676 0.91122 0.93506 0.14900 0.18712 0.23076 1.17421 0.81431 0.72256 0.69232 0.93218 0.87791 0.91246 0.22392 0.14962 0.18414 1.17420 0.81431 0.72285 0.69207 0.93407 0.92631 0.86374 0.22834 0.20714 0.12352 1.17420 0.81427 0.72060 0.70678 0.90341 0.88697 0.93614 0.16173 0.16305 0.21343 1.17436 0.81407 0.74044 0.69987 0.74362 0.93919 0.92357 0.06361 0.17761 0.25679 1.17436 0.81397 0.75933 0.35057 0.82884 0.86689 0.91278 0.07792 -0.05609 -0.21144 1.17436 0.81402 0.75355 0.53868 0.82619 0.88324 0.91964 0.15052 0.18040 0.13384 1.17439 0.81399 0.75688 0.53757 0.82472 0.86365 0.93194 0.16136 0.10829 0.21267 1.17438 0.81412 0.75528 0.51236 0.82750 0.86880 0.92803 0.16352 0.05368 0.13952 1.17439 0.81411 0.75651 0.50921 0.82330 0.88110 0.91797 0.14435 0.15076 0.06200 1.17439 0.81414 0.75638 0.52108 0.83078 0.88096 0.90744 0.20743 0.15373 -0.00659 0.50473 0.24685 0.50491 0.24621 0.51131 0.26278 0.50708 0.24610 0.51541 0.26291 0.51246 0.26739 0.50732 0.25221 0.51067 0.24326 0.51133 0.26683 0.50887 0.23026 0.51547 0.26327 0.51284 0.27329 0.50968 0.23884 0.50714 0.24590 0.51120 0.26326 0.50768 0.24167 0.51864 0.23279 0.51358 0.21909 0.51970 0.24852 0.51895 0.24805 0.51927 0.24742 -0.1537 -0.0400 -2.9658 2.9700 -105.4596 -109.2589 -115.8491 4.6611 4.0309 -2.2404 4.7296 0.9303 -5.6599 4.6611 4.0309 -2.2404 76.1466 -35.2045 -58.9864 45.6134 -3.2839 -31.3540 56.8216 -10.7852 -11.4036 5.6834 -3809.3457 -1239.2730 -1142.3592 -331.0245 102.0260 -425.6175 94.6127 150.5909 99.5880 -780.1373 -819.0234 -390.4602 24.7319 55.3559 -136.5157 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.17726099999987 AuxInfo=1/0/N:6,7,8,9,16,14,15,12,13,10,4,5,11,3,2,1/E:(1,2,3,4)(6,7)(8,9)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,15.4,16.1/rA:37S1P4OCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s4;s5;s5;s3;s10;s11;s11;s12;s13;s14s15;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.098677 0.000000 3.272235 1.774743 0.000000 3.350694 1.903290 2.826859 0.000000 3.379476 1.905920 2.864391 3.103209 0.000000 3.810490 2.833482 4.205118 1.543930 3.486956 0.000000 3.632735 2.817946 3.279854 1.542054 4.450558 2.564594 0.000000 4.726846 2.846470 3.149375 3.433110 1.544468 3.942829 4.831436 0.000000 3.644592 2.832011 3.408866 4.459445 1.541990 4.901725 5.630703 2.567710 0.000000 3.462503 2.834337 1.495292 3.993025 4.064028 5.375953 3.987102 4.530738 4.183665 0.000000 4.226797 3.753516 2.490627 5.228653 4.428484 6.517025 5.439046 4.869971 4.031696 1.513205 0.000000 5.604538 4.852676 3.330427 6.154362 5.290425 7.517137 6.376355 5.373314 4.872532 2.547735 1.418401 0.000000 4.011470 4.073977 3.362293 5.818778 4.516392 6.896397 6.143057 5.275719 3.713674 2.543874 1.419114 2.445179 0.000000 6.562500 5.947757 4.579621 7.395333 6.087028 8.680544 7.720929 6.166636 5.361662 3.847728 2.459582 1.413020 2.826512 0.000000 5.265414 5.330979 4.602725 7.118425 5.428311 8.148832 7.528811 6.083266 4.335821 3.843881 2.458252 2.823922 1.412578 2.448023 0.000000 6.422667 6.151994 5.104172 7.819164 6.150142 8.964104 8.226653 6.491034 5.128137 4.355736 2.842535 2.448906 2.450331 1.414825 1.415146 0.000000 4.249317 2.429497 2.825578 1.107097 3.195566 2.195064 2.177865 2.998160 4.614152 4.159139 5.315637 6.018270 6.078430 7.254591 7.305124 7.826575 0.000000 3.520621 2.418848 3.780055 3.232966 1.107803 3.095153 4.654006 2.193043 2.172980 4.969288 5.425036 6.364460 5.392399 7.148503 6.298959 7.121999 3.482674 0.000000 4.778664 3.820345 4.994082 2.178116 4.498405 1.105535 2.776087 4.727794 5.959244 6.152548 7.386094 8.321522 7.871979 9.540221 9.150794 9.915856 2.572852 4.106537 0.000000 3.315320 3.009771 4.583112 2.191820 3.816987 1.105339 2.848753 4.621008 5.033935 5.555303 6.677093 7.818061 6.877475 8.950146 8.140798 9.095711 3.110464 3.303336 1.789537 0.000000 4.226681 3.068102 4.485415 2.216429 3.056418 1.105300 3.536421 3.396515 4.498028 5.787456 6.749411 7.689532 7.047982 8.750010 8.192236 8.978247 2.529795 2.455828 1.784715 1.793070 0.000000 4.654287 3.809329 4.240853 2.176945 5.269405 2.793499 1.105815 5.470639 6.563050 4.989338 6.455233 7.302887 7.223710 8.670280 8.603322 9.250801 2.543312 5.370085 2.547489 3.189548 3.795321 0.000000 3.117845 3.011468 3.730595 2.191807 4.764470 2.837428 1.105129 5.443710 5.794805 4.179083 5.602515 6.698820 6.110838 8.002985 7.516501 8.361130 3.099632 4.861788 3.143067 2.675665 3.870459 1.794386 0.000000 3.907860 3.006411 2.835009 2.199713 4.708450 3.527682 1.104094 4.969355 5.742856 3.307024 4.804760 5.620689 5.687546 7.008110 7.061250 7.635279 2.499955 5.144071 3.787115 3.863942 4.388841 1.790091 1.792635 0.000000 5.545117 3.829217 4.156029 4.459232 2.175833 4.755385 5.902489 1.105799 2.765297 5.455826 5.579692 5.970947 5.844584 6.565495 6.452652 6.792314 4.018584 2.573011 5.512522 5.400920 4.021648 6.505645 6.488546 6.073369 0.000000 4.960055 3.023548 2.664271 3.721286 2.190012 4.581856 4.905901 1.103864 2.862400 3.949514 4.180134 4.475332 4.789972 5.287559 5.558103 5.781613 3.160816 3.106632 5.326379 5.279203 4.233926 5.587188 5.589860 4.794889 1.790489 0.000000 5.062166 3.086710 3.510033 3.003338 2.218409 3.370016 4.436282 1.105146 3.538559 4.991641 5.585639 6.091919 6.124421 7.011155 7.040885 7.445502 2.374270 2.522885 3.966664 4.235123 2.801436 4.881873 5.168216 4.690439 1.784098 1.792742 0.000000 4.632553 3.815934 4.402313 5.268543 2.174190 5.523078 6.556272 2.827544 1.105812 5.227664 4.950308 5.629528 4.566321 5.935242 4.939087 5.621274 5.327519 2.502953 6.544989 5.693394 4.926691 7.425283 6.759474 6.724335 2.572745 3.258588 3.811355 0.000000 3.994599 3.088240 3.050805 4.788586 2.195420 5.519093 5.811705 2.811846 1.104109 3.614573 3.176164 3.859673 2.943002 4.276747 3.472466 4.109634 4.824819 3.099807 6.543347 5.727638 5.230837 6.782502 6.043533 5.711560 3.075241 2.663244 3.858513 1.790926 0.000000 3.076428 2.970825 3.784645 4.718257 2.198981 5.058529 5.741066 3.529726 1.104258 4.301131 4.154252 5.199515 3.535044 5.660758 4.183151 5.224310 5.107328 2.523122 6.158845 4.947563 4.768714 6.727664 5.692104 5.908533 3.796388 3.854845 4.391531 1.793403 1.790457 0.000000 4.336785 3.583503 2.058911 4.311601 4.889535 5.803433 4.032312 5.116959 5.163976 1.103965 2.174341 2.699406 3.422967 4.091655 4.600362 4.869184 4.333806 5.797656 6.430341 6.079817 6.308790 4.896353 4.351774 3.120969 6.079244 4.421302 5.430522 6.177194 4.557521 5.368135 0.000000 2.750892 2.806743 2.126174 3.981788 4.308035 5.231433 3.776755 5.073158 4.418917 1.107787 2.173740 3.420079 2.696716 4.597451 4.085729 4.864024 4.426259 5.046716 6.025169 5.197300 5.759163 4.829302 3.673128 3.227559 6.018666 4.688490 5.490497 5.514712 4.041606 4.271008 1.810935 0.000000 6.094061 5.095059 3.387171 6.099796 5.632883 7.547705 6.222986 5.480281 5.475175 2.750994 2.178216 1.097147 3.438827 2.179231 3.921065 3.442976 5.819413 6.718985 8.241540 7.963808 7.767818 7.041937 6.681860 5.365287 6.136342 4.486331 6.049005 6.232888 4.507195 5.920407 2.487705 3.747876 0.000000 3.140929 3.675625 3.429993 5.470500 4.257444 6.395913 5.779939 5.295231 3.495219 2.735960 2.173801 3.435583 1.097319 3.923763 2.185430 3.448243 5.915885 4.970898 7.402762 6.222500 6.585195 6.884166 5.581879 5.478624 5.903004 5.017106 6.092808 4.415449 3.027707 3.026596 3.742486 2.480157 4.339359 0.000000 7.604141 6.852740 5.386899 8.189467 6.915797 9.509620 8.507676 6.804560 6.234505 4.724937 3.450825 2.178648 3.922440 1.095935 3.441836 2.180224 7.937931 7.997694 10.323814 9.855375 9.555253 9.400628 8.870489 7.739222 7.134827 5.849773 7.615295 6.718114 5.132550 6.628996 4.792913 5.549554 2.509079 5.019688 0.000000 5.528660 5.882071 5.421443 7.740972 5.860965 8.633145 8.195722 6.669708 4.603899 4.719035 3.448875 3.919730 2.176498 3.441887 1.095820 2.180750 8.019498 6.608036 9.677002 8.517663 8.631963 9.290316 8.078830 7.824172 6.949391 6.279295 7.663621 5.088160 3.907747 4.254851 5.551845 4.785485 5.016869 2.516118 4.348596 0.000000 7.388711 7.165252 6.167054 8.860438 7.013714 9.965201 9.310824 7.320155 5.874878 5.451714 3.938517 3.442260 3.443873 2.180938 2.182305 1.095986 8.849707 7.955056 10.933657 10.088683 9.923484 10.336023 9.438372 8.728931 7.501812 6.627451 8.314581 6.219726 4.883705 5.958473 5.944711 5.939056 4.348540 4.355627 2.511835 2.514271 0.000000 0.7252270 0.2474282 0.2398669 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= 211 211 211 211 213 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 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 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 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 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= 10731 NPrTT= 51757 LenC2= 9751 LenP2D= 30170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.11D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 211 211 211 211 211 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1321.11986861373 -1321.25113447402 -0.131265860293 -1321.52638154070 -0.275247066683 -1321.52164671230 0.004734828402 -1321.54720935369 -0.025562641390 -1321.54846947074 -0.001260117050 -1321.54855707413 -0.000087603392 -1321.54858198968 -0.000024915549 -1321.54855388811 0.000028101575 -1321.54855416892 -0.000000280816 -1321.54855447340 -0.000000304478 -1321.54855468463 -0.000000211230 -1321.54855471035 -0.000000025714 -1321.54855471137 -0.000000001022 -1321.54855471138 -0.000000000012 -1321.54855471145 -0.000000000075 -1321.54855471148 -0.000000000031 -1321.54855471 17 1.317224402525e+03 -6.033590106701e+03 1.933551902831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 939524096 MDV= 654436029 LenX= 654436029 LenY= 654388064 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.04575158e-02 -1.57561290e-02 -1.16682108e+00 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 16 15 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003156963 0.019227769 0.068898296 -0.045099066 0.007135759 -0.053475147 0.007153017 -0.020326547 -0.016099710 0.003810261 -0.001992075 -0.005211903 -0.004039404 0.003521029 0.000097334 -0.013547669 0.002519040 0.002286332 -0.001992262 -0.011881119 0.006364864 0.003023615 -0.000869904 -0.014053645 0.008944146 0.011720893 0.003068249 0.018163043 -0.019108614 -0.000316294 -0.002213982 -0.010339426 0.008066020 0.000009684 -0.003979651 -0.004701556 -0.000485048 -0.001048113 0.009726932 0.003292959 0.000036909 -0.010162393 0.002652874 0.007065130 0.007825489 0.006853616 0.008457911 -0.001666170 0.003932819 0.004265716 0.007494343 0.007389322 -0.007048848 0.003363562 -0.002798993 -0.003915441 -0.001948760 0.004120954 0.000826622 0.002638199 0.000932831 0.004069147 -0.003421515 -0.005154427 -0.002071129 -0.002967447 0.001284385 0.004538307 0.001691344 0.003722517 0.000035681 -0.001729318 -0.000803705 0.005172557 -0.001988479 0.000461979 -0.001031049 0.003097357 -0.004323888 -0.004133896 -0.000330247 -0.002701780 0.003671979 -0.005123434 -0.000767795 -0.002588228 -0.000746099 -0.001972443 -0.002009709 0.002777975 0.003200495 0.003921326 0.004212684 -0.000762056 0.003582064 -0.002284492 -0.000922205 -0.003989208 -0.003111677 -0.001035560 -0.001070771 0.000539497 0.002227974 0.000480123 -0.004749816 0.001118892 0.003278136 0.003062867 0.003167940 0.003877630 -0.001123246 0.068898296 0.011120255 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1321.57212156467 -1321.57214355735 -0.000021992684 -1321.57214326361 0.000000293739 -1321.57214363677 -0.000000373154 -1321.57214364593 -0.000000009162 -1321.57214364942 -0.000000003487 -1321.57214364956 -0.000000000146 -1321.57214364961 -0.000000000046 -1321.57214364957 0.000000000034 -1321.57214365 9 1.316222926773e+03 -5.906335084038e+03 1.870532628382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 939524096 MDV= 654436029 LenX= 654436029 LenY= 654388064 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74110 1.22727 0.97843 1.00968 1.06088 0.94074 1.80362 1.80471 1.78528 0.21161 0.21140 0.21404 0.74314 0.75864 0.51688 0.93846 0.95325 0.41108 0.74234 1.22713 0.95665 1.02427 0.98555 0.61675 1.82714 1.83075 1.83067 0.16699 0.16548 0.16391 0.51309 0.56981 0.58371 0.39793 0.40292 0.42318 1.13248 0.85938 0.93837 0.95938 1.00237 1.24600 1.13042 0.31842 0.48177 0.42946 1.17436 0.81414 0.71224 0.68489 0.84391 0.85175 0.91655 0.07617 0.08874 0.16057 1.17437 0.81414 0.71225 0.68954 0.91294 0.84555 0.85098 0.15173 0.11979 0.04446 1.17424 0.81435 0.72270 0.69300 0.85599 0.91638 0.93390 0.12847 0.20342 0.22184 1.17424 0.81432 0.72286 0.70008 0.92931 0.86259 0.91515 0.21412 0.13800 0.18517 1.17424 0.81435 0.72323 0.69391 0.93561 0.92586 0.84670 0.22520 0.21129 0.11354 1.17423 0.81431 0.72244 0.70526 0.89188 0.87982 0.93794 0.15166 0.15805 0.21436 1.17441 0.81407 0.74070 0.71833 0.76425 0.92488 0.89977 0.05320 0.18197 0.19863 1.17441 0.81402 0.76065 0.37016 0.86155 0.87227 0.85082 -0.06467 -0.09274 -0.03837 1.17441 0.81406 0.75478 0.54688 0.86826 0.89054 0.84636 0.10126 0.21309 0.17565 1.17441 0.81403 0.75506 0.55966 0.88225 0.86801 0.85632 0.15966 0.08877 0.21847 1.17442 0.81416 0.75583 0.51998 0.87651 0.87128 0.85586 0.13857 0.04173 0.17901 1.17442 0.81415 0.75601 0.52095 0.86488 0.88989 0.84936 0.04867 0.18164 0.13640 1.17443 0.81418 0.75665 0.52854 0.87886 0.87860 0.84152 0.15909 0.10658 0.09515 0.50969 0.22810 0.50985 0.23166 0.50854 0.26779 0.50541 0.24899 0.51164 0.26935 0.50887 0.27520 0.50482 0.25174 0.50968 0.25033 0.50826 0.27135 0.50574 0.23695 0.51223 0.27141 0.50914 0.27722 0.50704 0.24531 0.50599 0.25043 0.51487 0.27026 0.50616 0.25378 0.51576 0.25018 0.51088 0.22096 0.51611 0.25859 0.51590 0.25476 0.51596 0.25589 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 S P O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.310228 0.571715 -0.498042 -0.323329 -0.315755 -0.664287 -0.655829 -0.663930 -0.649937 -0.470211 0.491894 -0.385281 -0.376648 -0.227356 -0.236370 -0.233594 0.262206 0.258492 0.223674 0.245595 0.219014 0.215923 0.243445 0.239993 0.220387 0.257308 0.216356 0.213638 0.247649 0.243575 0.214868 0.240058 0.234058 0.268161 0.225297 0.229338 0.228154 0.00000 -3.17004566e-01 -1.11857770e-01 -1.33987245e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8057 -0.2843 -3.4056 3.5112 -101.4036 -106.6549 -120.7724 3.9004 4.5806 -1.2828 8.2067 2.9554 -11.1621 3.9004 4.5806 -1.2828 92.1990 -41.9474 -66.0467 38.6445 -9.5287 -49.1839 50.7604 -14.8918 -14.6283 12.8388 -4531.7067 -1283.7761 -1130.2646 -217.7389 50.0024 -338.7185 79.0587 160.5628 76.2840 -933.0265 -986.0791 -396.5650 32.7092 65.1856 -124.6237 0 -1321.5721436 4.215E-9 1.074E-5 6.1014452,2.1972909,-8.2987361,2.899886,3.405527,-0.9537636 C01 [X(C13H21O1P1S1)] -0.3170046 -0.1118578 -1.3398725 @ -0.000002335 -0.000001518 -0.000000050 0.000019275 -0.000016446 -0.000013817 -0.000028094 0.000005282 0.000001699 -0.000005186 0.000007401 -0.000020488 -0.000019829 0.000006119 0.000014869 -0.000004922 -0.000014242 0.000006717 0.000015520 -0.000007572 0.000001059 0.000011094 -0.000008038 -0.000015035 -0.000003347 0.000001639 -0.000003645 -0.000004024 -0.000000014 0.000011473 0.000001267 -0.000013329 0.000003070 0.000009364 -0.000020599 0.000014905 -0.000020800 0.000004971 -0.000001640 0.000022743 0.000014703 -0.000014191 -0.000021416 0.000005819 0.000019847 0.000015454 0.000032548 0.000006140 0.000008817 -0.000005153 0.000006844 -0.000002148 -0.000011207 -0.000002671 -0.000002908 -0.000014955 -0.000014012 0.000001534 -0.000004360 -0.000007667 -0.000001640 0.000003745 -0.000015372 -0.000005796 -0.000010938 -0.000005211 -0.000001414 0.000000892 0.000008510 0.000009937 -0.000001110 0.000000948 0.000004180 0.000000318 -0.000008822 0.000009342 -0.000010642 -0.000007372 -0.000003021 -0.000012072 -0.000007654 -0.000009511 0.000005643 -0.000010377 0.000007385 -0.000007367 -0.000007529 -0.000008512 0.000006150 -0.000003378 0.000010380 0.000014024 0.000009113 -0.000006851 0.000010592 0.000013634 -0.000003264 0.000000353 0.000003691 0.000001967 0.000004687 0.000013177 0.000009092 0.000002516 0.000005353 -0.000006277 0.000016943 0.000007391 0.000003942 0.000015214 0.000010492 235.17726099999987 AuxInfo=1/0/N:6,7,8,9,16,14,15,12,13,10,4,5,11,3,2,1/E:(1,2,3,4)(6,7)(8,9)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,15.4,16.1/rA:37S1P4OCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s4;s5;s5;s3;s10;s11;s11;s12;s13;s14s15;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000298812 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H21OPS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.17726099999987 0 1 AuxInfo=1/0/N:6,7,8,9,16,14,15,12,13,10,4,5,11,3,2,1/E:(1,2,3,4)(6,7)(8,9)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,15.4,16.1/rA:37S1P4OCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s4;s5;s5;s3;s10;s11;s11;s12;s13;s14s15;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11899.inp" -scrdir="/scratch/" chk=000298812-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 000298812 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 32 31 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000212 0.000067 0.080808 0.028459 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.420814e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1398.0073959623 218 492 218 69 69 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 0 235.17726099999987 AuxInfo=1/0/N:6,7,8,9,16,14,15,12,13,10,4,5,11,3,2,1/E:(1,2,3,4)(6,7)(8,9)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,15.4,16.1/rA:37S1P4OCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s4;s5;s5;s3;s10;s11;s11;s12;s13;s14s15;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.098677 0.000000 3.272234 1.774743 0.000000 3.350694 1.903291 2.826858 0.000000 3.379476 1.905920 2.864392 3.103210 0.000000 3.810489 2.833482 4.205117 1.543929 3.486956 0.000000 3.632735 2.817947 3.279854 1.542054 4.450558 2.564594 0.000000 4.726846 2.846470 3.149375 3.433111 1.544468 3.942830 4.831437 0.000000 3.644592 2.832010 3.408866 4.459446 1.541990 4.901725 5.630703 2.567710 0.000000 3.462503 2.834337 1.495292 3.993025 4.064027 5.375952 3.987102 4.530738 4.183665 0.000000 4.226798 3.753516 2.490628 5.228654 4.428484 6.517025 5.439047 4.869971 4.031697 1.513205 0.000000 5.604538 4.852676 3.330428 6.154362 5.290424 7.517136 6.376355 5.373313 4.872532 2.547735 1.418400 0.000000 4.011470 4.073978 3.362294 5.818779 4.516393 6.896397 6.143058 5.275719 3.713675 2.543874 1.419114 2.445178 0.000000 6.562501 5.947757 4.579621 7.395333 6.087028 8.680544 7.720929 6.166636 5.361663 3.847728 2.459582 1.413020 2.826512 0.000000 5.265414 5.330978 4.602725 7.118425 5.428311 8.148832 7.528811 6.083266 4.335821 3.843881 2.458252 2.823921 1.412577 2.448024 0.000000 6.422667 6.151994 5.104173 7.819164 6.150142 8.964104 8.226653 6.491034 5.128137 4.355736 2.842535 2.448906 2.450331 1.414825 1.415147 0.000000 4.249317 2.429497 2.825578 1.107097 3.195567 2.195064 2.177865 2.998161 4.614152 4.159139 5.315638 6.018270 6.078431 7.254592 7.305124 7.826575 0.000000 3.520621 2.418848 3.780055 3.232966 1.107803 3.095152 4.654006 2.193043 2.172980 4.969287 5.425036 6.364460 5.392400 7.148503 6.298959 7.122000 3.482673 0.000000 4.778664 3.820345 4.994082 2.178116 4.498404 1.105535 2.776088 4.727795 5.959244 6.152548 7.386095 8.321522 7.871979 9.540221 9.150794 9.915856 2.572852 4.106536 0.000000 3.315320 3.009772 4.583112 2.191820 3.816987 1.105339 2.848754 4.621008 5.033935 5.555302 6.677094 7.818060 6.877476 8.950147 8.140798 9.095711 3.110464 3.303336 1.789538 0.000000 4.226681 3.068102 4.485415 2.216430 3.056418 1.105302 3.536422 3.396515 4.498028 5.787455 6.749411 7.689531 7.047982 8.750010 8.192236 8.978247 2.529795 2.455827 1.784715 1.793070 0.000000 4.654287 3.809329 4.240852 2.176945 5.269406 2.793499 1.105815 5.470639 6.563050 4.989338 6.455233 7.302887 7.223710 8.670280 8.603321 9.250801 2.543312 5.370085 2.547490 3.189549 3.795322 0.000000 3.117844 3.011468 3.730595 2.191807 4.764469 2.837427 1.105129 5.443710 5.794805 4.179082 5.602516 6.698819 6.110838 8.002985 7.516500 8.361129 3.099632 4.861788 3.143068 2.675665 3.870460 1.794386 0.000000 3.907860 3.006411 2.835009 2.199713 4.708450 3.527682 1.104094 4.969356 5.742856 3.307024 4.804760 5.620689 5.687546 7.008110 7.061250 7.635279 2.499955 5.144071 3.787115 3.863943 4.388842 1.790091 1.792635 0.000000 5.545117 3.829217 4.156030 4.459233 2.175834 4.755385 5.902490 1.105799 2.765297 5.455825 5.579693 5.970947 5.844585 6.565495 6.452652 6.792315 4.018585 2.573012 5.512523 5.400920 4.021648 6.505645 6.488547 6.073370 0.000000 4.960055 3.023548 2.664271 3.721286 2.190012 4.581856 4.905901 1.103864 2.862400 3.949513 4.180134 4.475332 4.789972 5.287559 5.558102 5.781612 3.160816 3.106632 5.326379 5.279203 4.233926 5.587188 5.589859 4.794889 1.790489 0.000000 5.062166 3.086710 3.510033 3.003339 2.218409 3.370016 4.436283 1.105146 3.538558 4.991641 5.585639 6.091919 6.124422 7.011155 7.040885 7.445502 2.374270 2.522884 3.966664 4.235123 2.801435 4.881874 5.168216 4.690439 1.784098 1.792742 0.000000 4.632553 3.815933 4.402312 5.268543 2.174190 5.523079 6.556272 2.827544 1.105811 5.227663 4.950307 5.629527 4.566320 5.935241 4.939086 5.621273 5.327519 2.502953 6.544989 5.693394 4.926691 7.425283 6.759473 6.724335 2.572745 3.258588 3.811355 0.000000 3.994599 3.088240 3.050806 4.788587 2.195420 5.519093 5.811705 2.811845 1.104109 3.614573 3.176164 3.859673 2.943003 4.276748 3.472466 4.109634 4.824820 3.099807 6.543347 5.727638 5.230837 6.782502 6.043533 5.711560 3.075242 2.663244 3.858512 1.790925 0.000000 3.076429 2.970826 3.784645 4.718258 2.198981 5.058529 5.741067 3.529726 1.104259 4.301131 4.154252 5.199514 3.535045 5.660758 4.183151 5.224309 5.107328 2.523122 6.158845 4.947563 4.768714 6.727664 5.692104 5.908533 3.796388 3.854845 4.391531 1.793402 1.790457 0.000000 4.336785 3.583503 2.058911 4.311601 4.889535 5.803432 4.032312 5.116959 5.163976 1.103965 2.174341 2.699406 3.422967 4.091655 4.600363 4.869184 4.333806 5.797656 6.430341 6.079817 6.308791 4.896352 4.351774 3.120969 6.079245 4.421301 5.430522 6.177194 4.557521 5.368136 0.000000 2.750893 2.806744 2.126174 3.981789 4.308035 5.231432 3.776755 5.073158 4.418917 1.107787 2.173741 3.420079 2.696716 4.597451 4.085728 4.864024 4.426259 5.046716 6.025170 5.197300 5.759163 4.829301 3.673128 3.227559 6.018667 4.688490 5.490498 5.514712 4.041606 4.271008 1.810936 0.000000 6.094061 5.095059 3.387171 6.099797 5.632883 7.547705 6.222987 5.480281 5.475175 2.750995 2.178216 1.097147 3.438827 2.179231 3.921065 3.442976 5.819413 6.718985 8.241541 7.963808 7.767819 7.041937 6.681860 5.365287 6.136342 4.486331 6.049006 6.232887 4.507195 5.920407 2.487705 3.747876 0.000000 3.140929 3.675625 3.429992 5.470500 4.257444 6.395913 5.779939 5.295231 3.495219 2.735960 2.173802 3.435582 1.097319 3.923764 2.185430 3.448243 5.915885 4.970898 7.402762 6.222499 6.585195 6.884165 5.581878 5.478623 5.903004 5.017106 6.092808 4.415449 3.027708 3.026596 3.742487 2.480156 4.339359 0.000000 7.604141 6.852739 5.386899 8.189467 6.915797 9.509620 8.507676 6.804559 6.234505 4.724937 3.450824 2.178648 3.922439 1.095933 3.441836 2.180224 7.937931 7.997693 10.323814 9.855375 9.555252 9.400627 8.870488 7.739222 7.134827 5.849773 7.615295 6.718113 5.132550 6.628995 4.792913 5.549553 2.509078 5.019688 0.000000 5.528661 5.882071 5.421444 7.740973 5.860966 8.633145 8.195723 6.669708 4.603899 4.719035 3.448875 3.919729 2.176497 3.441887 1.095820 2.180750 8.019499 6.608036 9.677003 8.517663 8.631963 9.290316 8.078830 7.824172 6.949392 6.279295 7.663621 5.088160 3.907747 4.254851 5.551845 4.785486 5.016868 2.516119 4.348595 0.000000 7.388711 7.165251 6.167054 8.860438 7.013714 9.965201 9.310823 7.320154 5.874878 5.451714 3.938516 3.442260 3.443872 2.180938 2.182305 1.095985 8.849707 7.955055 10.933657 10.088682 9.923484 10.336023 9.438371 8.728930 7.501812 6.627451 8.314581 6.219725 4.883705 5.958473 5.944711 5.939056 4.348539 4.355627 2.511834 2.514271 0.000000 C13H21OPS 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 0 235.17726099999987 AuxInfo=1/0/N:6,7,8,9,16,14,15,12,13,10,4,5,11,3,2,1/E:(1,2,3,4)(6,7)(8,9)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,15.4,16.1/rA:37S1P4OCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s4;s5;s5;s3;s10;s11;s11;s12;s13;s14s15;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7252270 0.2474282 0.2398669 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= 10731 NPrTT= 51757 LenC2= 9751 LenP2D= 30170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.11D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 211 212 212 212 212 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1321.15258754357 -1321.25723414232 -0.104646598747 -1321.53262888114 -0.275394738825 -1321.53163389240 0.000994988744 -1321.57047869575 -0.038844803354 -1321.57212850967 -0.001649813919 -1321.57244154229 -0.000313032618 -1321.57247563253 -0.000034090235 -1321.57247708573 -0.000001453200 -1321.57222756133 0.000249524392 -1321.57222799368 -0.000000432350 -1321.57222800749 -0.000000013809 -1321.57222830607 -0.000000298581 -1321.57222831276 -0.000000006689 -1321.57222831399 -0.000000001227 -1321.57222831426 -0.000000000270 -1321.57222831425 0.000000000012 -1321.57222831424 0.000000000005 -1321.57222831 18 1.316222511959e+03 -5.906334327134e+03 1.870532190899e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340052. IVT= 164176 IEndB= 164176 NGot= 939524096 MDV= 654435665 LenX= 654435665 LenY= 654387700 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= 23871 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290186745. 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= 23871 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= 1.03D-14 1.00D-09 XBig12= 3.61D+02 7.65D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.21D+02 2.09D+00. 111 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 3.12D-01 5.67D-02. 111 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 5.75D-05 7.59D-04. 59 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 7.46D-09 1.05D-05. 4 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 7.24D-13 9.71D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 3.78D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 509 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.663 16.774 150.450 -1.273 2.638 175.674 339.690 38.651 252.174 -11.244 -1.423 401.187 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2707.100S 2018-04-18T19:38:20.000+02:00 -88.03291 -76.43507 -18.77424 -9.94670 -9.93162 -9.93109 -9.91170 -9.90743 -9.90689 -9.90607 -9.90533 -9.90158 -9.90025 -9.89808 -9.89207 -9.88807 -7.63335 -6.40885 -5.65941 -5.64696 -5.64523 -4.62697 -4.62428 -4.62261 -0.91715 -0.77592 -0.74862 -0.72270 -0.69407 -0.67321 -0.64897 -0.62717 -0.62475 -0.60994 -0.56341 -0.54536 -0.53549 -0.52505 -0.48255 -0.45788 -0.43499 -0.42609 -0.41710 -0.41181 -0.40755 -0.39651 -0.37827 -0.37445 -0.37300 -0.36878 -0.36434 -0.35747 -0.34711 -0.34378 -0.32166 -0.31789 -0.31552 -0.31277 -0.31127 -0.30938 -0.29908 -0.29240 -0.28720 -0.26874 -0.23343 -0.22551 -0.21965 -0.19310 -0.18311 -0.04989 -0.03755 -0.02807 -0.00698 0.03780 0.04392 0.07352 0.08148 0.09024 0.09965 0.10302 0.10979 0.11456 0.11851 0.12676 0.13210 0.13578 0.13770 0.13904 0.14230 0.14783 0.15158 0.15696 0.15938 0.16779 0.17489 0.18048 0.18780 0.18932 0.19448 0.20500 0.20659 0.21926 0.22154 0.22654 0.23685 0.24406 0.25653 0.26180 0.27341 0.28258 0.29043 0.30016 0.30367 0.30665 0.30943 0.31986 0.32234 0.33205 0.33860 0.34309 0.35044 0.35649 0.35874 0.36464 0.36879 0.37289 0.37891 0.38366 0.40007 0.40202 0.41154 0.42026 0.43272 0.43646 0.44714 0.45069 0.47090 0.47279 0.50478 0.51121 0.51729 0.53311 0.57326 0.58433 0.60850 0.61058 0.62054 0.62382 0.63352 0.64179 0.66500 0.68037 0.68336 0.71769 0.73180 0.76280 0.78383 0.82903 0.84316 0.89179 0.90786 0.91339 0.92222 0.94242 0.95768 0.96947 0.98632 0.99398 1.00305 1.02064 1.02526 1.04078 1.05759 1.07413 1.08006 1.10390 1.11317 1.11867 1.13057 1.13475 1.15353 1.16630 1.17289 1.19349 1.19700 1.22527 1.25578 1.26282 1.27136 1.32174 1.34154 1.37118 1.49784 1.61121 4.75455 4.83427 4.85739 5.18879 5.20749 5.24553 6.41503 7.34531 22.29654 22.50534 22.51764 22.52622 22.55475 22.60776 22.62474 22.63379 22.63988 22.65579 22.66144 22.67361 22.77886 41.48422 166.81182 191.54304 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 S P O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.309886 0.571099 -0.498069 -0.323386 -0.315434 -0.664229 -0.655674 -0.664248 -0.649854 -0.470273 0.492441 -0.385410 -0.377006 -0.227270 -0.236432 -0.233603 0.262241 0.258440 0.223667 0.245583 0.218998 0.215891 0.243422 0.239983 0.220448 0.257366 0.216390 0.213637 0.247609 0.243559 0.214856 0.240053 0.234127 0.268187 0.225268 0.229352 0.228159 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 S P O C C C C C C C C C C C C C -0.309886 0.571099 -0.498069 -0.061145 -0.056994 0.024018 0.043621 0.029955 0.054951 -0.015364 0.492441 -0.151282 -0.108819 -0.002002 -0.007079 -0.005444 0.00000 -2.42161139e-01 6.78175786e-01 -1.17866526e+00 2.20662862e+02 1.67744733e+01 1.50450085e+02 -1.27347822e+00 2.63767984e+00 1.75674134e+02 -9.3035 -4.8656 -0.0014 0.0003 0.0009 12.8662 16.6589 34.6431 54.9430 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 6.0732 33.0160 54.7869 56.6523 64.2366 94.4072 124.5260 138.5004 141.7586 152.4526 174.3851 204.1785 217.7584 229.4122 245.7209 260.3940 279.4983 297.3446 323.6931 346.2196 375.0097 394.7105 404.8224 409.3660 448.1820 466.0671 503.4135 574.5051 613.8961 616.7112 641.1331 651.4556 706.5323 761.5545 813.0279 861.9842 882.7242 884.0134 903.0989 926.1788 930.5528 938.5353 962.6841 963.6838 963.9477 985.2123 990.0116 1001.8879 1026.7398 1050.8069 1059.8406 1088.6285 1110.4369 1125.6229 1168.8965 1170.0745 1172.0231 1188.6734 1222.9549 1229.3725 1251.1543 1265.3576 1289.1366 1294.8181 1330.4396 1351.8085 1379.2122 1382.2348 1384.9071 1397.5695 1399.7624 1441.4336 1461.8296 1466.6039 1467.2254 1470.7403 1473.9656 1478.9407 1480.7827 1484.3319 1489.0561 1491.7366 1593.6143 1613.6165 2977.8723 2981.2144 2982.0720 2983.7333 2984.1601 3009.1369 3010.7998 3064.6589 3072.1149 3072.8183 3077.3084 3079.4652 3082.0615 3091.2791 3092.7347 3097.3224 3117.8597 3119.6315 3132.3823 3145.0838 3162.1391 4.3326 3.9651 3.0332 3.7671 2.7942 4.3367 3.8551 3.4145 6.0739 6.3677 4.9618 1.0322 1.0693 1.8200 1.6479 1.2083 2.1984 3.3345 3.7019 3.2399 2.5999 2.8552 2.8383 2.4813 3.3084 4.2217 3.8340 5.0632 5.8972 6.3153 5.1983 5.1984 1.7983 2.1258 3.4276 1.2522 2.6828 2.6133 5.5541 1.1544 1.1561 1.5550 1.4356 1.3756 1.5897 1.4006 5.4584 1.3294 2.2145 1.3331 1.3305 1.5219 2.6469 2.5221 1.9384 1.9124 1.0561 1.1235 2.8836 1.1190 1.3201 1.2863 1.3790 1.3808 1.2587 1.1950 1.1905 1.1958 7.4897 1.1890 1.1880 2.1775 1.0432 1.0650 1.0809 1.0607 1.0492 1.0550 1.0461 2.1617 1.0506 1.0494 6.0629 6.0162 1.0351 1.0359 1.0355 1.0506 1.0454 1.0828 1.0841 1.1036 1.0994 1.0997 1.0997 1.0992 1.1000 1.1001 1.1006 1.0999 1.0859 1.0887 1.0915 1.0960 1.1014 0.0001 0.0025 0.0054 0.0071 0.0068 0.0228 0.0352 0.0386 0.0719 0.0872 0.0889 0.0254 0.0299 0.0564 0.0586 0.0483 0.1012 0.1737 0.2285 0.2288 0.2154 0.2621 0.2741 0.2450 0.3915 0.5403 0.5725 0.9846 1.3094 1.4152 1.2589 1.2998 0.5289 0.7264 1.3349 0.5482 1.2317 1.2033 2.6689 0.5834 0.5898 0.8070 0.7839 0.7527 0.8703 0.8010 3.1521 0.7862 1.3755 0.8673 0.8806 1.0627 1.9230 1.8828 1.5604 1.5426 0.8548 0.9353 2.5411 0.9965 1.2176 1.2134 1.3502 1.3639 1.3127 1.2866 1.3342 1.3461 8.4636 1.3683 1.3715 2.6656 1.3135 1.3497 1.3710 1.3519 1.3431 1.3596 1.3515 2.8061 1.3725 1.3759 9.0719 9.2294 5.4081 5.4244 5.4253 5.5105 5.4848 5.7765 5.7901 6.1070 6.1134 6.1177 6.1358 6.1414 6.1565 6.1937 6.2023 6.2170 6.2192 6.2426 6.3097 6.3874 6.4890 0.6728 0.8999 0.6676 0.3491 0.7378 0.5338 1.3460 0.6475 0.2367 5.3732 14.3336 0.0240 0.0796 1.5596 1.4839 1.2093 0.4916 0.5640 2.6756 2.5611 5.0642 2.1958 0.1157 3.2773 4.7182 9.2600 9.3722 12.1135 62.8743 0.9054 44.3550 57.6729 48.2627 87.3142 9.6942 0.5194 36.0062 2.2250 219.3353 4.7863 6.1842 3.6504 1.8946 0.7393 5.2763 0.8650 0.1608 0.6467 3.0953 30.2664 15.9081 7.0844 0.7748 2.0062 7.8656 7.1317 0.0643 0.9762 28.5820 2.8593 16.9580 6.8105 0.6485 0.4070 0.8877 10.6995 23.0330 17.4544 1.0545 31.5436 1.7465 9.1005 7.8409 8.1202 8.3929 2.8712 9.7131 22.4309 10.4969 5.9511 20.5279 19.7974 0.8977 0.1895 31.5534 32.6977 22.2976 63.5555 7.6686 8.2821 8.3372 11.0981 39.4424 5.9688 25.3909 22.1129 23.6593 22.0161 9.2619 22.6324 2.6780 1.5467 6.8956 34.5261 31.7813 16 15 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.00 0.00 -0.03 0.04 0.02 0.05 0.15 0.04 0.02 -0.03 -0.02 -0.10 0.05 0.05 -0.03 -0.11 -0.03 0.10 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