Gaussian 09 GINC-KIMIK2155 CBGUSER 000009350 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 259.21240319999987 0 1 AuxInfo=1/0/N:17,18,13,15,14,16,20,12,7,9,8,10,21,11,5,6,3,4,19,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s3;s4;s3;s4;s6;s6;s7;s8;s9;s10;s13s15;s14s16;s1s11;s12;s19s20;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17532.inp" -scrdir="/scratch/" chk=000009350.chk nprocshared=12 mem=21GB #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 000009350 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 19 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 20 21 19 3 4 5 7 9 8 10 6 22 11 12 13 23 14 24 15 25 16 26 19 27 20 28 17 29 18 30 17 31 18 32 33 34 21 21 35 36 1.3393 1.4545 1.503 1.368 1.395 1.395 1.3714 1.3715 1.4707 1.0884 1.3869 1.387 1.3948 1.0874 1.3948 1.0859 1.3949 1.0874 1.3948 1.0859 1.395 1.0868 1.3947 1.0869 1.3947 1.0861 1.3948 1.086 1.3949 1.0861 1.395 1.0861 1.086 1.086 1.3949 1.3949 1.086 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 7 2 2 8 2 2 6 5 5 11 3 3 13 4 4 14 3 3 15 4 4 16 6 6 19 6 6 20 7 7 17 8 8 18 9 9 17 10 10 18 13 13 15 14 14 16 1 1 11 12 12 21 19 19 20 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 5 5 7 9 9 8 10 10 6 22 22 11 12 12 13 23 23 14 24 24 15 25 25 16 26 26 19 27 27 20 28 28 17 29 29 18 30 30 17 31 31 18 32 32 15 33 33 16 34 34 11 21 21 21 35 35 20 36 36 122.8842 122.0831 115.0262 119.9965 120.006 119.9975 118.25 118.254 123.496 125.5972 119.8325 114.5693 119.4194 119.4202 121.1605 119.9987 120.9419 119.0594 118.2576 122.2577 119.4847 119.9909 120.9449 119.0642 118.2429 122.2494 119.5077 119.4134 121.3368 119.2497 119.4237 121.306 119.2702 120.0071 120.0086 119.9843 120.0012 120.0036 119.9953 120.0073 120.004 119.9887 120.0051 119.9993 119.9956 119.9985 120.0072 119.9943 119.9972 120.0061 119.9967 120.0081 119.9937 119.9981 120.001 120.0081 119.9909 120.0034 119.978 120.0187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 3 3 5 5 3 3 4 4 2 2 9 9 2 2 7 7 2 2 10 10 2 2 8 8 2 2 22 22 5 5 12 12 5 5 11 11 3 3 23 23 4 4 24 24 3 3 25 25 4 4 26 26 6 6 27 27 6 6 28 28 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 1 1 11 11 12 12 35 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 7 9 7 9 8 10 8 10 6 22 6 22 13 23 13 23 15 25 15 25 14 24 14 24 16 26 16 26 11 12 11 12 19 27 19 27 20 28 20 28 17 29 17 29 18 30 18 30 17 31 17 31 18 32 18 32 1 21 1 21 21 35 21 35 15 33 15 33 16 34 16 34 13 33 13 33 14 34 14 34 20 36 20 36 19 36 19 36 90.0051 -89.9999 -90.9671 89.0279 89.9948 -89.9945 -89.0962 90.9146 179.9967 0.3897 -0.9043 179.4887 -179.9876 0.0596 0.0174 -179.9354 179.9956 -0.0529 -0.0093 179.9422 -179.984 -0.0747 0.0046 179.914 179.9929 0.0329 0.0042 -179.9558 -89.4496 90.5449 90.1755 -89.83 -179.9986 -0.1278 0.0071 179.8779 -179.9905 0.1212 0.0038 -179.8845 -0.0168 -179.9934 179.937 -0.0397 -0.0126 -179.9956 -179.9246 0.0925 0.0006 179.9916 -179.9518 0.0392 -0.0051 179.9846 179.956 -0.0543 179.9615 -0.0187 0.088 -179.8923 -0.0031 -179.9899 179.8875 -0.0993 0.0081 -179.9878 179.9847 -0.0111 0.0118 -179.984 179.9948 -0.001 0.0 179.9958 -179.991 0.0048 -0.0028 179.993 -179.9925 0.0033 -179.9607 0.0254 0.0196 -179.9944 -0.0086 -179.9947 179.9782 -0.0079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 196 216 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 10922 LenP2D= 35630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.80D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00323 0.00656 0.01401 0.01690 0.01889 0.01897 0.02006 0.02090 0.02104 0.02146 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02161 0.02164 0.02169 0.02184 0.02190 0.02210 0.02219 0.02227 0.02268 0.02300 0.02326 0.02380 0.02432 0.02583 0.03389 0.14497 0.15446 0.15813 0.15934 0.15988 0.15999 0.15999 0.15999 0.16000 0.16001 0.16003 0.16026 0.16036 0.16048 0.16174 0.18571 0.21369 0.21847 0.21972 0.22007 0.22030 0.22308 0.22977 0.23426 0.23794 0.23979 0.24918 0.24956 0.25049 0.29624 0.32670 0.33991 0.34757 0.35078 0.35166 0.35171 0.35215 0.35265 0.35269 0.35271 0.35273 0.35276 0.35277 0.35283 0.35315 0.35361 0.35662 0.37542 0.40929 0.41858 0.42305 0.42373 0.42528 0.43217 0.43433 0.44862 0.46088 0.46221 0.46386 0.46493 0.46511 0.46794 0.46901 0.47522 0.48364 0.49844 0.50296 0.55287 0.55443 RFO step: Lambda=-2.96520919D-08. 1 2 0.00045934 0.00000010 0.00000006 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 2.66948 2.82641 2.83249 2.60861 2.69146 2.69314 2.68681 2.68660 2.79041 2.07805 2.69522 2.69833 2.66598 2.06987 2.66895 2.07089 2.66536 2.07092 2.66663 2.06984 2.64785 2.06961 2.66355 2.06476 2.67304 2.07078 2.67321 2.07077 2.67363 2.07094 2.67450 2.07071 2.07050 2.07071 2.65427 2.67542 2.06954 2.06650 2.04407 2.08133 2.15700 2.10889 2.11460 2.05969 2.10753 2.10694 2.06820 2.27453 2.02581 1.98283 2.05409 2.16776 2.05951 2.11120 2.08217 2.08969 2.10799 2.08178 2.09339 2.11200 2.08355 2.08709 2.10762 2.07874 2.09682 2.08578 2.10997 2.08740 2.10969 2.08775 2.08563 2.10042 2.08860 2.09416 2.09750 2.09009 2.09559 2.09939 2.08943 2.09424 2.09869 2.08934 2.09515 2.08342 2.10018 2.09953 2.08612 2.09866 2.09837 2.06341 2.06867 2.15109 2.11439 2.08737 2.08139 2.04559 2.10315 2.13438 0.54604 -2.59789 -2.55461 0.58465 0.91040 -2.19627 -2.27408 0.90244 -2.99051 0.14364 0.19484 -2.95420 3.11593 -0.00904 -0.02340 3.13482 -3.11714 0.05984 0.02218 -3.08402 -3.13260 0.01705 -0.02517 3.12447 3.12377 -0.01275 0.01633 -3.12019 -2.76372 0.44421 0.38518 -2.69009 -3.10720 0.04394 -0.02774 3.12341 3.09592 -0.02925 0.02085 -3.10433 0.01012 -3.12871 3.13502 -0.00381 0.01663 -3.12851 -3.13307 0.00498 -0.00765 -3.13288 3.09847 -0.02675 0.00108 -3.13599 3.13754 0.00048 -3.13254 0.01622 -0.00038 -3.13480 -0.00155 -3.13473 3.12364 -0.00953 0.00503 3.13545 -3.13933 -0.00891 0.00123 3.13475 -3.13681 -0.00329 -0.00625 -3.13667 3.11892 -0.01149 -0.01002 3.13965 3.12703 -0.00648 -3.13108 -0.00084 0.00332 3.13356 -0.01068 -3.14069 3.12253 -0.00749 0.00006 -0.00004 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00004 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00004 0.00012 0.00013 0.00005 0.00006 -0.00011 -0.00010 -0.00004 -0.00003 0.00005 0.00011 0.00000 0.00007 -0.00003 -0.00007 0.00001 -0.00003 0.00043 0.00038 0.00045 0.00040 0.00010 0.00016 0.00014 0.00020 -0.00001 -0.00009 -0.00006 -0.00013 -0.00002 -0.00009 -0.00003 -0.00010 0.00002 -0.00009 -0.00005 -0.00015 0.00000 -0.00002 -0.00002 -0.00003 -0.00005 -0.00005 0.00000 -0.00001 -0.00003 -0.00012 -0.00009 -0.00018 -0.00005 -0.00009 0.00002 -0.00002 -0.00003 0.00005 0.00004 0.00012 -0.00005 0.00005 0.00005 0.00015 0.00004 -0.00004 0.00005 -0.00003 0.00007 -0.00003 0.00007 -0.00002 -0.00008 -0.00008 0.00001 0.00000 0.00007 0.00008 0.00012 0.00012 2.66961 2.82627 2.83255 2.60861 2.69144 2.69317 2.68680 2.68658 2.79051 2.07805 2.69516 2.69840 2.66602 2.06987 2.66897 2.07088 2.66540 2.07091 2.66671 2.06982 2.64790 2.06961 2.66356 2.06474 2.67304 2.07079 2.67325 2.07078 2.67366 2.07095 2.67448 2.07072 2.07050 2.07071 2.65422 2.67544 2.06953 2.06652 2.04411 2.08135 2.15694 2.10896 2.11455 2.05967 2.10764 2.10680 2.06823 2.27446 2.02582 1.98288 2.05414 2.16768 2.05955 2.11122 2.08224 2.08961 2.10796 2.08180 2.09340 2.11200 2.08360 2.08705 2.10762 2.07872 2.09684 2.08573 2.11002 2.08739 2.10968 2.08776 2.08563 2.10043 2.08852 2.09423 2.09752 2.09006 2.09560 2.09941 2.08942 2.09424 2.09867 2.08933 2.09517 2.08339 2.10024 2.09950 2.08612 2.09867 2.09837 2.06343 2.06862 2.15111 2.11435 2.08740 2.08140 2.04562 2.10305 2.13445 0.54611 -2.59775 -2.55438 0.58495 0.91089 -2.19573 -2.27375 0.90281 -2.99069 0.14343 0.19482 -2.95424 3.11605 -0.00890 -0.02335 3.13488 -3.11726 0.05975 0.02214 -3.08404 -3.13255 0.01716 -0.02517 3.12454 3.12374 -0.01282 0.01634 -3.12022 -2.76329 0.44459 0.38562 -2.68968 -3.10710 0.04411 -0.02760 3.12361 3.09591 -0.02934 0.02079 -3.10446 0.01010 -3.12880 3.13499 -0.00391 0.01664 -3.12859 -3.13312 0.00483 -0.00766 -3.13289 3.09846 -0.02678 0.00103 -3.13604 3.13754 0.00046 -3.13257 0.01611 -0.00047 -3.13498 -0.00160 -3.13482 3.12367 -0.00955 0.00501 3.13550 -3.13929 -0.00879 0.00118 3.13479 -3.13675 -0.00314 -0.00621 -3.13671 3.11898 -0.01152 -0.00995 3.13962 3.12711 -0.00650 -3.13115 -0.00092 0.00333 3.13356 -0.01060 -3.14061 3.12265 -0.00737 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000009 0.001734 0.000459 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.642302e-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 R38 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 20 21 19 3 4 5 7 9 8 10 6 22 11 12 13 23 14 24 15 25 16 26 19 27 20 28 17 29 18 30 17 31 18 32 33 34 21 21 35 36 1.4126 1.4957 1.4989 1.3804 1.4243 1.4251 1.4218 1.4217 1.4766 1.0997 1.4262 1.4279 1.4108 1.0953 1.4123 1.0959 1.4104 1.0959 1.4111 1.0953 1.4012 1.0952 1.4095 1.0926 1.4145 1.0958 1.4146 1.0958 1.4148 1.0959 1.4153 1.0958 1.0957 1.0958 1.4046 1.4158 1.0952 1.0935 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 2 2 7 2 2 8 2 2 6 5 5 11 3 3 13 4 4 14 3 3 15 4 4 16 6 6 19 6 6 20 7 7 17 8 8 18 9 9 17 10 10 18 13 13 15 14 14 16 1 1 11 12 12 21 19 19 20 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 5 5 7 9 9 8 10 10 6 22 22 11 12 12 13 23 23 14 24 24 15 25 25 16 26 26 19 27 27 20 28 28 17 29 29 18 30 30 17 31 31 18 32 32 15 33 33 16 34 34 11 21 21 21 35 35 20 36 36 117.1165 119.2516 123.5871 120.8308 121.1577 118.0114 120.7527 120.7186 118.4994 130.3209 116.0703 113.6076 117.6907 124.2034 118.0014 120.963 119.2997 119.7305 120.7787 119.277 119.9427 121.0089 119.3787 119.5815 120.7576 119.103 120.1388 119.5062 120.8924 119.5992 120.8762 119.6194 119.4978 120.3453 119.668 119.9865 120.1777 119.7536 120.0684 120.2863 119.7157 119.9914 120.2462 119.7102 120.0431 119.371 120.3315 120.2943 119.526 120.2446 120.2278 118.2244 118.5261 123.2482 121.1458 119.5978 119.2547 117.204 120.5016 122.2911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 3 3 5 5 3 3 4 4 2 2 9 9 2 2 7 7 2 2 10 10 2 2 8 8 2 2 22 22 5 5 12 12 5 5 11 11 3 3 23 23 4 4 24 24 3 3 25 25 4 4 26 26 6 6 27 27 6 6 28 28 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 1 1 11 11 12 12 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 7 9 7 9 8 10 8 10 6 22 6 22 13 23 13 23 15 25 15 25 14 24 14 24 16 26 16 26 11 12 11 12 19 27 19 27 20 28 20 28 17 29 17 29 18 30 18 30 17 31 17 31 18 32 18 32 1 21 1 21 21 35 21 35 15 33 15 33 16 34 16 34 13 33 13 33 14 34 14 34 20 36 20 36 19 36 19 31.2856 -148.8479 -146.3684 33.498 52.1618 -125.8369 -130.2952 51.706 -171.3434 8.23 11.1633 -169.2634 178.5299 -0.5178 -1.3407 179.6117 -178.5992 3.4288 1.2709 -176.7011 -179.4845 0.9769 -1.4422 179.0192 178.9787 -0.7305 0.9357 -178.7735 -158.3493 25.4511 22.0689 -154.1307 -178.0297 2.5177 -1.5892 178.9582 177.3831 -1.6762 1.1944 -177.8649 0.5798 -179.2621 179.6234 -0.2185 0.9527 -179.2501 -179.5117 0.2854 -0.4385 -179.5006 177.5294 -1.5326 0.0618 -179.6789 179.768 0.0272 -179.4815 0.9295 -0.0218 -179.6108 -0.0888 -179.6066 178.9716 -0.5462 0.2884 179.6478 -179.8702 -0.5108 0.0707 179.6078 -179.7258 -0.1887 -0.3582 -179.7178 178.7012 -0.6584 -0.574 179.8888 179.1659 -0.3713 -179.3975 -0.0481 0.1903 179.5397 -0.6117 -179.9486 178.9077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 259.21240319999987 AuxInfo=1/0/N:17,18,13,15,14,16,20,12,7,9,8,10,21,11,5,6,3,4,19,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s3;s4;s3;s4;s6;s6;s7;s8;s9;s10;s13s15;s14s16;s1s11;s12;s19s20;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.650400 0.000000 6.957272 1.454477 0.000000 5.454623 1.503010 2.597766 0.000000 4.836148 1.368034 2.469970 2.422851 0.000000 3.625943 2.525240 3.856979 2.864823 1.470721 0.000000 7.321285 2.467855 1.395000 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1.476620 0.000000 8.504762 2.539498 1.424258 2.991324 3.716168 5.084150 0.000000 7.953354 2.539210 3.118314 1.421797 3.683771 4.296832 3.288356 0.000000 7.530323 2.544364 1.425146 3.815300 2.990340 4.400564 2.442562 4.254898 0.000000 6.538425 2.538687 3.690675 1.421688 3.163380 3.371898 3.940411 2.443701 4.999636 0.000000 2.414746 3.790801 4.938477 4.508353 2.484335 1.426248 6.125952 5.701502 5.228434 4.511842 0.000000 4.199848 3.212873 4.648604 3.202074 2.567050 1.427893 5.720947 4.026426 5.275025 3.270419 2.446495 0.000000 9.637622 3.837438 2.467046 4.380322 4.894394 6.328599 1.410775 4.492882 2.819961 5.333738 7.283227 7.040590 0.000000 8.757873 3.838132 4.461965 2.464020 4.902142 5.276849 4.391181 1.412350 5.645110 2.823286 6.659112 4.730563 5.520980 0.000000 8.790167 3.840892 2.468096 4.979441 4.369308 5.793992 2.821219 5.241386 1.410449 6.157819 6.546799 6.683236 2.442477 6.561920 0.000000 7.500667 3.836388 4.875736 2.462602 4.524641 4.558759 4.892551 2.822067 6.223258 1.411122 5.677042 4.112509 6.217971 2.444882 7.311158 0.000000 9.771833 4.353703 2.858187 5.215627 5.165360 6.634933 2.451017 5.348853 2.450283 6.304611 7.471565 7.461277 1.414513 6.517531 1.414826 7.316994 0.000000 8.559820 4.349865 5.196096 2.851086 5.248318 5.390758 5.089649 2.450401 6.500907 2.450773 6.653527 4.771636 6.307964 1.414602 7.492782 1.415286 7.418164 0.000000 1.412627 5.005685 6.254003 5.483852 3.773304 2.442544 7.425510 6.596651 6.567851 5.294586 1.401182 2.787259 8.629243 7.381998 7.903646 6.250661 8.846701 7.233942 0.000000 3.699283 4.609047 6.047022 4.509981 3.846367 2.468038 7.116121 5.259360 6.617542 4.325805 2.821388 1.409490 8.443023 5.750455 8.027196 4.918845 8.850913 5.600798 2.407367 0.000000 2.421454 5.382659 6.765097 5.532025 4.349049 2.874557 7.896174 6.459189 7.205747 5.260535 2.468644 2.460751 9.182479 7.037479 8.596095 5.963113 9.499852 6.818228 1.404577 1.415770 0.000000 4.903434 2.109269 2.618928 3.494273 1.099656 2.165686 3.904859 4.586245 2.663089 4.145889 2.628093 3.456572 4.860004 5.876090 3.933143 5.538953 4.878725 6.279197 4.011287 4.603855 4.855422 0.000000 8.647064 2.746632 2.180628 2.668308 4.010661 5.214623 1.095327 2.945361 3.437134 3.340235 6.308625 5.696666 2.173172 3.792907 3.916530 4.099570 3.440691 4.301098 7.526603 7.046609 7.889248 4.413684 0.000000 8.387108 2.744392 2.923282 2.178613 3.898935 4.679233 3.157779 1.095867 3.791680 3.436838 6.079254 4.504019 4.153053 2.177320 4.652670 3.917910 4.813699 3.442496 7.043059 5.776994 6.963457 4.647187 3.125422 0.000000 6.876489 2.756640 2.182744 4.128584 2.739215 3.967776 3.437472 4.632775 1.095883 5.293586 4.675801 4.869968 3.915188 6.044185 2.171732 6.563611 3.439405 6.886786 5.958325 6.121503 6.618100 2.259526 4.345996 4.167373 0.000000 5.825274 2.740261 3.928975 2.176165 2.976367 3.048810 4.278483 3.435124 5.155820 1.095314 3.921074 3.240155 5.645655 3.918573 6.336712 2.177861 6.549720 3.443609 4.702598 4.183576 4.853940 3.839934 3.760637 4.339996 5.383989 0.000000 2.626524 4.033268 4.929698 4.992125 2.700324 2.199451 6.096876 6.249637 5.056663 5.056362 1.095190 3.451375 7.125323 7.309290 6.259154 6.320991 7.201981 7.345136 2.163026 3.916134 3.446715 2.410628 6.381550 6.560691 4.511608 4.366890 0.000000 5.292211 2.981132 4.371881 2.614522 2.811270 2.185148 5.326333 3.136348 5.114049 2.878893 3.440222 1.092623 6.652870 3.758660 6.483899 3.553424 7.157363 3.944023 3.879649 2.167277 3.443527 3.826122 5.236351 3.618456 4.835116 3.217667 4.364259 0.000000 10.543776 4.710916 3.455137 5.023313 5.834988 7.234264 2.172900 5.024465 3.915761 5.832798 8.202348 7.890138 1.095812 5.846419 3.437512 6.546493 2.179693 6.561427 9.532479 9.283913 10.056195 5.857464 2.496371 4.756676 5.010947 6.177221 8.050672 7.452075 0.000000 9.702912 4.713037 5.157922 3.453060 5.808232 6.205530 5.000022 2.175232 6.226739 3.919079 7.610506 5.584855 5.959864 1.095805 7.020102 3.439936 6.911704 2.180647 8.308832 6.551612 7.892366 6.746092 4.462277 2.503154 6.638433 5.014361 8.276316 4.546880 6.204583 0.000000 9.137895 4.716089 3.456534 5.931889 5.041771 6.390010 3.916983 6.175243 2.173190 7.132675 7.016285 7.315553 3.437487 7.513990 1.095896 8.315767 2.180096 8.489654 8.342488 8.602187 9.089175 4.456321 5.012303 5.509682 2.494806 7.275671 6.654946 7.179082 4.346248 7.927379 0.000000 7.607602 4.710869 5.784479 3.451517 5.237089 5.098046 5.765285 3.917771 7.139052 2.173635 6.035348 4.639664 7.072033 3.439595 8.230448 1.095773 8.209157 2.180965 6.456021 5.217415 6.126609 6.219559 4.916476 5.013583 7.464924 2.504159 6.676992 4.249120 7.338285 4.348372 9.240842 0.000000 10.761044 5.449355 3.953850 6.281645 6.235468 7.705471 3.444521 6.338596 3.443695 7.354977 8.497719 8.547473 2.183269 7.446881 2.183153 8.323420 1.095664 8.372676 9.879729 9.933958 10.565642 5.884901 4.345744 5.753698 4.343968 7.600027 8.171540 8.238223 2.515525 7.759505 2.515355 9.204820 0.000000 9.383586 5.445632 6.260707 3.946860 6.322751 6.377305 6.062511 3.444110 7.565654 3.443987 7.601751 5.647490 7.214237 2.182511 8.516014 2.182947 8.370205 1.095775 8.074321 6.318164 7.543352 7.362839 5.215878 4.348480 7.964386 4.349460 8.332100 4.819141 7.364758 2.515573 9.517579 2.515550 9.285375 0.000000 4.587698 5.307719 6.747651 4.962841 4.733145 3.455728 7.744911 5.480810 7.374015 4.733541 3.916439 2.170442 9.088345 5.742174 8.774174 5.042914 9.553625 5.539922 3.403564 1.095152 2.172369 5.566870 7.600409 6.017094 6.907490 4.762314 5.011150 2.488408 9.888388 6.431545 9.367842 5.295288 10.636552 6.109858 0.000000 2.651139 6.466690 7.856880 6.546467 5.441711 3.967860 8.979045 7.421973 8.284851 6.190203 3.451113 3.462280 10.272810 7.896416 9.671994 6.759124 10.590947 7.595553 2.174370 2.203275 1.093547 5.919469 8.943673 7.945287 7.667338 5.777356 4.333320 4.359807 11.139033 8.715978 10.138793 6.813852 11.654936 8.228004 2.535359 0.000000 0.4161343 0.1983873 0.1440294 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= 232 233 233 233 233 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 10750 LenP2D= 34780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.56D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 232 233 233 233 233 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -869.475622600550 -869.580264518595 -0.104641918044 -869.741811127720 -0.161546609126 -869.521688320266 0.220122807455 -869.755584382689 -0.233896062423 -869.778256317158 -0.022671934469 -869.778647135195 -0.000390818037 -869.778690066304 -0.000042931109 -869.778692387720 -0.000002321416 -869.778841239866 -0.000148852146 -869.778842016548 -0.000000776682 -869.778841956280 0.000000060268 -869.778842395624 -0.000000439344 -869.778842406759 -0.000000011135 -869.778842408975 -0.000000002216 -869.778842409196 -0.000000000221 -869.778842409242 -0.000000000045 -869.778842409218 0.000000000024 -869.778842409 18 8.666593546501e+02 -5.014450000558e+03 1.783723374152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425392042. IVT= 195742 IEndB= 195742 NGot= 2818572288 MDV= 2400178887 LenX= 2400178887 LenY= 2400120846 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.64467203e-01 1.70865756e-01 -5.39430681e-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 9 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028424247 -0.001724683 0.042218638 -0.044167944 -0.010718544 -0.005340493 -0.001844843 0.003133642 0.000259549 0.034856679 -0.045778722 -0.000480364 0.019750589 -0.002361681 0.002736911 0.019202781 0.002280375 0.001101667 0.002012482 -0.000537889 0.013108731 -0.004753465 0.019315566 -0.022845782 0.003906360 0.001406210 -0.012627071 -0.008154560 0.015549635 0.024605613 -0.009064692 -0.002885199 0.019968053 -0.006275167 0.000644192 -0.018605852 0.004848515 -0.001630566 0.009677394 -0.002632581 0.007995054 -0.012163483 0.006208980 -0.000137733 -0.008879992 -0.004449350 0.006123027 0.013007616 0.013585608 -0.001784898 0.000605192 -0.005450794 0.012014291 0.000750070 0.025845614 0.001519717 -0.039381071 -0.003050105 0.000333570 -0.006546817 -0.018511998 0.001380113 0.000581724 0.006627496 -0.007103716 -0.000229629 -0.005225020 0.000284812 0.003202691 0.002691243 -0.004566063 -0.003745766 -0.004781681 0.000880917 -0.003772006 0.002183710 -0.005071281 0.003339380 0.003382252 -0.000494884 0.004406065 0.005239239 -0.000012358 -0.002624587 0.002860754 -0.001152335 0.005941208 -0.001379109 0.003910539 -0.005585744 0.003677111 -0.000188687 -0.005626856 -0.002195484 0.002879553 0.005799501 0.006749235 -0.000971516 0.000385918 -0.002791909 0.006119074 0.000330327 -0.003733211 0.000909739 -0.004889041 -0.006742488 0.000440727 0.001318305 0.045778722 0.012245733 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -869.817905068062 -869.817947289009 -0.000042220948 -869.817947336469 -0.000000047460 -869.817947415479 -0.000000079010 -869.817947468714 -0.000000053235 -869.817947471161 -0.000000002447 -869.817947471330 -0.000000000169 -869.817947471334 -0.000000000004 -869.817947471318 0.000000000016 -869.817947471 9 8.652359099044e+02 -4.928560610027e+03 1.741488791319e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425392042. IVT= 195742 IEndB= 195742 NGot= 2818572288 MDV= 2400178887 LenX= 2400178887 LenY= 2400120846 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= 28920 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.268952 -9.988403 -9.930599 -9.925737 -9.923060 -9.921965 -9.917737 -9.917024 -9.915351 -9.913313 -9.912743 -9.911997 -9.911984 -9.911300 -9.910978 -9.910675 -9.910435 -9.909939 -9.909475 -9.909069 -9.907905 -1.096343 -0.797531 -0.787828 -0.777689 -0.739066 -0.702066 -0.683378 -0.680838 -0.679197 -0.675338 -0.647376 -0.588457 -0.560143 -0.554455 -0.550905 -0.542726 -0.534974 -0.501999 -0.478654 -0.470253 -0.450543 -0.438739 -0.436120 -0.420203 -0.411065 -0.405188 -0.399204 -0.397535 -0.388717 -0.386649 -0.378328 -0.376624 -0.375553 -0.357898 -0.338952 -0.333761 -0.331641 -0.324037 -0.322135 -0.315210 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24 25 26 27 28 29 30 31 32 33 34 35 36 F C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.173696 0.107488 0.336259 0.387450 -0.434183 0.464163 -0.402057 -0.408282 -0.401250 -0.407397 -0.569434 -0.416399 -0.233112 -0.239579 -0.233591 -0.239505 -0.244747 -0.250050 0.339675 -0.184697 -0.408627 0.263359 0.239121 0.240271 0.238410 0.241110 0.262901 0.243347 0.232492 0.231599 0.232138 0.232758 0.234037 0.232408 0.234871 0.252752 0.00000 -9.92196 -9.91774 -9.91702 -9.91535 -9.91331 -9.91274 -9.91200 -9.91198 -9.91130 -9.91098 -9.91067 -9.91044 -9.90994 -9.90948 -9.90907 -9.90790 -1.09634 -0.79753 -0.78783 -0.77769 -0.73907 -0.70207 -0.68338 -0.68084 -0.67920 -0.67534 -0.64738 -0.58846 -0.56014 -0.55446 -0.55091 -0.54273 -0.53497 -0.50200 -0.47865 -0.47025 -0.45054 -0.43874 -0.43612 -0.42020 -0.41107 -0.40519 -0.39920 -0.39753 -0.38872 -0.38665 -0.37833 -0.37662 -0.37555 -0.35790 -0.33895 -0.33376 -0.33164 -0.32404 -0.32214 -0.31521 -0.30936 -0.30605 -0.30008 -0.29361 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0.77901 0.34069 0.90777 0.74720 0.82876 -0.05419 0.02028 0.12443 1.17441 0.81411 0.75567 0.51939 0.92068 0.88235 0.80084 0.00353 0.11548 0.21301 1.17434 0.81413 0.74910 0.56459 0.94159 0.87449 0.81370 0.16266 0.10181 0.20026 0.51531 0.25581 0.51498 0.22892 0.51506 0.22862 0.51619 0.23661 0.51523 0.22271 0.51007 0.22972 0.51520 0.21986 0.51599 0.25681 0.51582 0.25572 0.51603 0.25701 0.51575 0.25508 0.51576 0.25365 0.51566 0.25464 0.51520 0.25259 0.50968 0.23399 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 F C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.212517 0.279943 0.280339 0.226693 -0.456638 0.446647 -0.383047 -0.398702 -0.407447 -0.396770 -0.545888 -0.380657 -0.232262 -0.227107 -0.235057 -0.223181 -0.245673 -0.246441 0.317588 -0.199485 -0.396661 0.228874 0.256098 0.256317 0.247199 0.262059 0.260211 0.264935 0.227202 0.228462 0.226953 0.229177 0.230590 0.229700 0.232212 0.256332 0.00000 6.11476440e-01 9.06367567e-01 -2.97105420e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5542 2.3038 -0.7552 2.8798 -115.2371 -117.7803 -121.4169 -11.8548 1.7432 2.2960 2.9077 0.3645 -3.2721 -11.8548 1.7432 2.2960 43.0896 81.8127 23.7911 38.7492 39.5615 -12.2152 -5.7109 18.7916 -6.2248 -1.2718 -5444.9130 -3049.5520 -494.5653 -570.9097 135.7696 -575.5953 -28.5217 -52.7006 -39.8097 -1673.8637 -1105.3119 -594.9581 89.4522 -43.4657 -131.5386 0 -869.8179475 4.696E-9 1.673E-5 2.1617669,0.2709769,-2.4327438,-8.8137707,1.2959942,1.7070311 C01 [X(C20H15F1)] 0.6114764 0.9063676 -0.2971054 @ -0.000033248 -0.000045987 0.000017180 0.000058298 -0.000022361 -0.000001813 -0.000050380 0.000031412 0.000029143 0.000000304 0.000023311 -0.000019749 0.000014630 -0.000002055 0.000005686 -0.000026279 -0.000048217 0.000020863 -0.000020634 -0.000008008 -0.000002788 0.000003176 -0.000001320 -0.000002279 -0.000016292 -0.000009567 -0.000007531 0.000006506 -0.000036045 0.000007983 0.000034932 0.000021037 -0.000006089 -0.000008671 0.000026839 -0.000024955 0.000018816 -0.000012115 0.000002814 -0.000003818 -0.000002787 -0.000007910 0.000008810 -0.000002370 0.000001269 -0.000005687 0.000037913 -0.000010034 0.000009987 0.000013948 0.000008401 -0.000007103 -0.000002535 0.000018426 0.000004265 0.000049609 -0.000036667 0.000004221 0.000010371 -0.000012524 0.000013770 -0.000005746 0.000005716 0.000004877 0.000001296 -0.000003438 0.000007204 0.000000002 0.000007939 -0.000004856 0.000001232 -0.000000245 0.000005868 -0.000000683 0.000003757 0.000002266 0.000001295 -0.000008969 -0.000004322 0.000001199 0.000005508 -0.000005587 -0.000006206 0.000002516 -0.000006712 0.000009800 0.000005358 0.000006362 0.000000284 -0.000001151 0.000002595 -0.000001922 0.000003569 -0.000005072 -0.000000744 0.000000215 -0.000000818 -0.000004682 0.000005076 -0.000003608 -0.000001662 -0.000003701 0.000000719 -0.000002095 0.000000843 -0.000004519 -0.000012438 -0.000002418 259.21240319999987 AuxInfo=1/0/N:17,18,13,15,14,16,20,12,7,9,8,10,21,11,5,6,3,4,19,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s3;s4;s3;s4;s6;s6;s7;s8;s9;s10;s13s15;s14s16;s1s11;s12;s19s20;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000009350 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C20H15F)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 259.21240319999987 0 1 AuxInfo=1/0/N:17,18,13,15,14,16,20,12,7,9,8,10,21,11,5,6,3,4,19,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s3;s4;s3;s4;s6;s6;s7;s8;s9;s10;s13s15;s14s16;s1s11;s12;s19s20;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-731.inp" -scrdir="/scratch/" chk=000009350-Freq.chk nprocshared=12 mem=21GB #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 000009350 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 19 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000152 0.000035 0.074458 0.021404 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.786636e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1452.0179600845 240 564 240 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 36 36 36 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 0 259.21240319999987 AuxInfo=1/0/N:17,18,13,15,14,16,20,12,7,9,8,10,21,11,5,6,3,4,19,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s3;s4;s3;s4;s6;s6;s7;s8;s9;s10;s13s15;s14s16;s1s11;s12;s19s20;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.196600 0.000000 7.336387 1.495674 0.000000 6.783821 1.498888 2.554873 0.000000 4.898007 1.380415 2.482006 2.538005 0.000000 3.723181 2.593040 3.908977 3.175849 1.476620 0.000000 8.504762 2.539497 1.424258 2.991324 3.716168 5.084150 0.000000 7.953353 2.539210 3.118314 1.421797 3.683771 4.296832 3.288356 0.000000 7.530322 2.544364 1.425146 3.815300 2.990339 4.400564 2.442562 4.254898 0.000000 6.538425 2.538688 3.690676 1.421689 3.163381 3.371899 3.940411 2.443702 4.999636 0.000000 2.414745 3.790801 4.938478 4.508354 2.484336 1.426248 6.125953 5.701502 5.228434 4.511843 0.000000 4.199848 3.212872 4.648605 3.202074 2.567050 1.427894 5.720946 4.026426 5.275025 3.270419 2.446496 0.000000 9.637622 3.837438 2.467045 4.380321 4.894394 6.328599 1.410775 4.492882 2.819961 5.333738 7.283228 7.040590 0.000000 8.757873 3.838132 4.461965 2.464020 4.902143 5.276850 4.391180 1.412350 5.645110 2.823286 6.659113 4.730563 5.520980 0.000000 8.790167 3.840892 2.468096 4.979441 4.369308 5.793992 2.821220 5.241386 1.410450 6.157819 6.546799 6.683236 2.442478 6.561920 0.000000 7.500666 3.836388 4.875736 2.462602 4.524641 4.558759 4.892550 2.822067 6.223257 1.411122 5.677042 4.112509 6.217971 2.444882 7.311158 0.000000 9.771833 4.353703 2.858186 5.215627 5.165360 6.634934 2.451018 5.348853 2.450283 6.304612 7.471566 7.461276 1.414513 6.517531 1.414826 7.316994 0.000000 8.559819 4.349865 5.196096 2.851085 5.248318 5.390758 5.089649 2.450401 6.500906 2.450772 6.653527 4.771635 6.307963 1.414602 7.492782 1.415286 7.418163 0.000000 1.412626 5.005684 6.254003 5.483852 3.773304 2.442544 7.425510 6.596651 6.567850 5.294586 1.401182 2.787259 8.629243 7.381998 7.903645 6.250661 8.846701 7.233942 0.000000 3.699283 4.609047 6.047023 4.509981 3.846367 2.468038 7.116121 5.259360 6.617542 4.325805 2.821388 1.409490 8.443022 5.750455 8.027195 4.918844 8.850913 5.600797 2.407368 0.000000 2.421454 5.382659 6.765098 5.532026 4.349049 2.874557 7.896174 6.459190 7.205747 5.260535 2.468644 2.460751 9.182479 7.037480 8.596095 5.963113 9.499853 6.818227 1.404577 1.415771 0.000000 4.903434 2.109269 2.618928 3.494273 1.099656 2.165687 3.904858 4.586245 2.663089 4.145889 2.628093 3.456573 4.860004 5.876090 3.933143 5.538953 4.878724 6.279196 4.011287 4.603855 4.855422 0.000000 8.647063 2.746633 2.180628 2.668308 4.010661 5.214623 1.095326 2.945361 3.437134 3.340235 6.308626 5.696666 2.173172 3.792906 3.916530 4.099570 3.440691 4.301098 7.526602 7.046608 7.889249 4.413684 0.000000 8.387108 2.744393 2.923282 2.178613 3.898935 4.679233 3.157779 1.095868 3.791679 3.436838 6.079254 4.504018 4.153053 2.177321 4.652669 3.917910 4.813699 3.442496 7.043059 5.776993 6.963457 4.647187 3.125422 0.000000 6.876489 2.756640 2.182744 4.128584 2.739215 3.967777 3.437472 4.632776 1.095883 5.293586 4.675801 4.869968 3.915188 6.044186 2.171731 6.563611 3.439405 6.886786 5.958325 6.121503 6.618100 2.259526 4.345996 4.167374 0.000000 5.825273 2.740262 3.928976 2.176166 2.976367 3.048810 4.278483 3.435125 5.155820 1.095315 3.921074 3.240155 5.645655 3.918574 6.336713 2.177862 6.549721 3.443609 4.702598 4.183576 4.853939 3.839933 3.760637 4.339997 5.383990 0.000000 2.626524 4.033268 4.929699 4.992125 2.700323 2.199450 6.096876 6.249637 5.056663 5.056362 1.095189 3.451375 7.125323 7.309290 6.259154 6.320991 7.201981 7.345135 2.163026 3.916133 3.446715 2.410628 6.381550 6.560690 4.511608 4.366889 0.000000 5.292211 2.981132 4.371881 2.614522 2.811271 2.185148 5.326332 3.136347 5.114049 2.878894 3.440223 1.092623 6.652870 3.758660 6.483898 3.553424 7.157363 3.944022 3.879649 2.167277 3.443528 3.826123 5.236350 3.618455 4.835116 3.217667 4.364259 0.000000 10.543776 4.710916 3.455137 5.023313 5.834989 7.234265 2.172901 5.024465 3.915761 5.832799 8.202349 7.890138 1.095813 5.846419 3.437513 6.546493 2.179693 6.561427 9.532479 9.283913 10.056196 5.857464 2.496371 4.756676 5.010947 6.177222 8.050673 7.452075 0.000000 9.702911 4.713037 5.157921 3.453059 5.808232 6.205530 5.000021 2.175232 6.226739 3.919079 7.610506 5.584854 5.959863 1.095804 7.020101 3.439935 6.911703 2.180647 8.308831 6.551612 7.892366 6.746092 4.462276 2.503154 6.638433 5.014361 8.276315 4.546880 6.204583 0.000000 9.137895 4.716089 3.456534 5.931889 5.041771 6.390010 3.916984 6.175243 2.173191 7.132675 7.016285 7.315552 3.437487 7.513990 1.095896 8.315766 2.180096 8.489653 8.342488 8.602186 9.089175 4.456320 5.012303 5.509682 2.494805 7.275671 6.654946 7.179082 4.346249 7.927378 0.000000 7.607602 4.710870 5.784479 3.451517 5.237089 5.098046 5.765284 3.917771 7.139052 2.173635 6.035348 4.639664 7.072033 3.439595 8.230448 1.095773 8.209157 2.180964 6.456021 5.217415 6.126609 6.219559 4.916476 5.013584 7.464924 2.504159 6.676992 4.249120 7.338285 4.348372 9.240842 0.000000 10.761044 5.449355 3.953850 6.281645 6.235468 7.705472 3.444522 6.338596 3.443696 7.354978 8.497720 8.547472 2.183269 7.446881 2.183153 8.323420 1.095664 8.372676 9.879729 9.933958 10.565642 5.884901 4.345744 5.753698 4.343968 7.600028 8.171540 8.238222 2.515525 7.759505 2.515355 9.204820 0.000000 9.383585 5.445633 6.260707 3.946860 6.322751 6.377305 6.062511 3.444110 7.565654 3.443987 7.601751 5.647490 7.214237 2.182510 8.516014 2.182947 8.370205 1.095775 8.074321 6.318164 7.543351 7.362839 5.215878 4.348480 7.964387 4.349460 8.332100 4.819140 7.364759 2.515573 9.517578 2.515550 9.285375 0.000000 4.587697 5.307719 6.747651 4.962841 4.733145 3.455728 7.744910 5.480809 7.374014 4.733541 3.916439 2.170442 9.088345 5.742174 8.774173 5.042914 9.553625 5.539921 3.403564 1.095152 2.172369 5.566870 7.600409 6.017093 6.907489 4.762313 5.011149 2.488408 9.888387 6.431545 9.367841 5.295289 10.636552 6.109858 0.000000 2.651138 6.466690 7.856880 6.546467 5.441711 3.967859 8.979045 7.421973 8.284850 6.190203 3.451112 3.462280 10.272810 7.896416 9.671994 6.759124 10.590947 7.595553 2.174370 2.203276 1.093546 5.919469 8.943673 7.945286 7.667337 5.777355 4.333319 4.359807 11.139033 8.715977 10.138792 6.813852 11.654935 8.228004 2.535359 0.000000 C20H15F 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 0 259.21240319999987 AuxInfo=1/0/N:17,18,13,15,14,16,20,12,7,9,8,10,21,11,5,6,3,4,19,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s3;s4;s3;s4;s6;s6;s7;s8;s9;s10;s13s15;s14s16;s1s11;s12;s19s20;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4161343 0.1983873 0.1440294 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= 12246 NPrTT= 63321 LenC2= 10750 LenP2D= 34780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.56D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 232 233 233 233 233 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -869.560046201692 -869.654097261283 -0.094051059590 -869.785963150383 -0.131865889100 -869.803935949502 -0.017972799120 -869.816454046191 -0.012518096689 -869.817845428053 -0.001391381862 -869.817948041516 -0.000102613463 -869.817965581984 -0.000017540468 -869.817926071207 0.000039510777 -869.817925839804 0.000000231403 -869.817926471258 -0.000000631454 -869.817926564823 -0.000000093565 -869.817926598583 -0.000000033760 -869.817926599183 -0.000000000599 -869.817926599373 -0.000000000191 -869.817926599375 -0.000000000001 -869.817926599 16 8.652360554865e+02 -4.928560770154e+03 1.741488827983e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425392438. IVT= 196138 IEndB= 196138 NGot= 2818572288 MDV= 2400178491 LenX= 2400178491 LenY= 2400120450 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= 28920 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 2818571684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207020. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 1.01D+03 2.53D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.40D+02 2.78D+00. 108 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 8.02D-01 7.32D-02. 108 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 4.34D-04 2.14D-03. 83 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.11D-07 2.29D-05. 14 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 1.10D-11 2.06D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 2.77D-15 4.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 532 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.381 -8.336 237.674 -3.079 -0.177 130.552 636.118 7.630 465.487 -20.870 -4.687 255.937 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2701.900S 2017-04-16T20:17:36.000+02:00 -24.26896 -9.98840 -9.93060 -9.92573 -9.92305 -9.92196 -9.91774 -9.91702 -9.91536 -9.91331 -9.91274 -9.91199 -9.91198 -9.91129 -9.91097 -9.91067 -9.91043 -9.90994 -9.90947 -9.90907 -9.90790 -1.09634 -0.79753 -0.78783 -0.77769 -0.73907 -0.70207 -0.68338 -0.68084 -0.67920 -0.67534 -0.64738 -0.58846 -0.56014 -0.55446 -0.55091 -0.54272 -0.53497 -0.50200 -0.47865 -0.47025 -0.45054 -0.43874 -0.43612 -0.42020 -0.41107 -0.40519 -0.39920 -0.39753 -0.38872 -0.38665 -0.37833 -0.37662 -0.37555 -0.35790 -0.33895 -0.33376 -0.33164 -0.32404 -0.32213 -0.31521 -0.30936 -0.30605 -0.30007 -0.29361 -0.27326 -0.24310 -0.23513 -0.23293 -0.22902 -0.22311 -0.19005 -0.08863 -0.05036 -0.04764 -0.04107 -0.03437 -0.02822 0.01917 0.04991 0.08779 0.09258 0.09358 0.09606 0.10150 0.11448 0.12528 0.12635 0.13046 0.13251 0.13568 0.13668 0.13966 0.14545 0.14861 0.15194 0.15803 0.17023 0.19081 0.19483 0.20177 0.20312 0.20978 0.21321 0.21839 0.22890 0.23530 0.24346 0.25318 0.25795 0.26785 0.27105 0.27114 0.28285 0.28627 0.29594 0.30041 0.30502 0.31127 0.32284 0.32508 0.32735 0.32832 0.33363 0.34870 0.35006 0.35411 0.35847 0.36139 0.36642 0.36912 0.37250 0.37584 0.38153 0.38610 0.39090 0.39140 0.39577 0.39956 0.40858 0.41223 0.41296 0.41693 0.42846 0.43123 0.43559 0.43829 0.44711 0.45298 0.46976 0.48603 0.49314 0.50132 0.50733 0.50982 0.51108 0.52602 0.55706 0.56146 0.56600 0.57587 0.58639 0.59831 0.61192 0.61268 0.61920 0.62848 0.63279 0.64159 0.64893 0.65735 0.66609 0.67250 0.68506 0.69772 0.71341 0.72612 0.73345 0.79207 0.82343 0.84316 0.87872 0.88574 0.90151 0.90798 0.91321 0.91929 0.93044 0.93618 0.95527 0.95757 0.97038 0.98515 0.98965 0.99905 1.01621 1.04063 1.04756 1.06686 1.08301 1.10484 1.11576 1.12947 1.15118 1.17069 1.17941 1.19469 1.20533 1.25766 1.26993 1.28259 1.31448 1.34571 1.37654 1.39332 1.48003 1.49893 1.50222 1.93389 22.25554 22.38627 22.41633 22.49996 22.52237 22.54906 22.55512 22.56463 22.59321 22.61190 22.63325 22.66109 22.66371 22.68011 22.68865 22.69925 22.76291 22.76783 22.77371 22.78419 52.99502 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 F C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.212519 0.280052 0.280428 0.226812 -0.456734 0.446571 -0.383014 -0.398584 -0.407461 -0.396996 -0.545843 -0.380570 -0.232263 -0.227171 -0.235024 -0.223130 -0.245658 -0.246488 0.317561 -0.199477 -0.396641 0.228865 0.256060 0.256313 0.247180 0.262067 0.260193 0.264870 0.227202 0.228495 0.226934 0.229153 0.230578 0.229715 0.232192 0.256334 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 F C C C C C C C C C C C C C C C C C C C C -0.212519 0.280052 0.280428 0.226812 -0.227869 0.446571 -0.126954 -0.142271 -0.160281 -0.134929 -0.285651 -0.115700 -0.005061 0.001324 -0.008090 0.006022 -0.015079 -0.016773 0.317561 0.032715 -0.140308 0.00000 8.34474861e-01 7.02097311e-01 -3.06518211e-01 3.32381151e+02 -8.33627624e+00 2.37673682e+02 -3.07893038e+00 -1.76867670e-01 1.30551673e+02 -9.3383 -6.4380 -0.0006 -0.0001 0.0004 5.6942 24.6308 36.9600 50.7424 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9750 36.7829 50.7305 63.4300 68.1905 76.3597 149.7717 166.8548 213.6299 222.2114 237.0042 256.8261 289.2658 329.1072 400.4297 404.0286 409.2080 446.0869 461.3613 477.4048 499.5635 546.9895 585.6375 591.8811 610.4921 615.5713 644.7089 655.0092 689.1027 702.8624 704.9943 727.2650 746.5976 773.4668 779.6252 788.3054 852.8099 857.4232 858.3642 891.0561 893.9629 907.0692 925.4807 933.3353 946.2297 975.5071 978.7253 981.4372 984.9685 988.4583 989.1665 996.3310 996.9787 1025.3286 1029.8408 1080.8154 1081.8978 1086.4307 1129.2904 1155.0333 1172.5841 1173.2312 1179.5200 1190.1855 1194.0595 1238.8916 1264.3269 1298.4314 1314.1807 1320.0231 1357.4761 1369.3822 1377.0588 1393.7981 1425.2896 1431.9189 1437.1721 1475.1750 1480.3931 1485.2711 1574.8979 1578.9026 1580.4104 1598.7373 1607.1549 1611.7678 1617.0113 3093.4626 3123.4772 3124.3074 3130.4361 3131.2670 3142.8333 3143.3923 3143.7041 3151.3784 3152.1422 3154.9048 3165.4223 3165.8648 3173.1508 3182.6186 5.6636 4.5566 4.7821 4.3921 4.8092 4.2428 5.6228 5.1093 4.8081 6.1942 5.0368 4.7283 4.5325 4.6505 4.5320 3.0398 2.9102 3.2861 3.5531 3.8529 8.6133 5.8819 4.5386 4.8490 5.6683 6.4065 3.8437 5.9690 2.2560 1.7172 1.7508 3.7548 5.0346 2.0060 2.1647 1.4532 1.2485 1.3547 1.3102 1.4279 1.7132 2.8419 1.6914 1.6684 2.7722 1.3443 1.4535 1.4213 5.6951 5.0122 5.5533 1.3368 1.3128 2.3779 2.0505 1.5756 1.5891 1.6030 1.8352 2.5345 1.0537 1.0532 1.1686 1.1161 1.1212 2.1989 3.6072 1.5279 1.3920 1.3611 2.4590 6.5545 7.0628 2.9213 2.9475 2.2877 2.3404 2.3247 2.4408 2.3848 6.2192 5.7356 5.8751 6.4405 6.1059 6.4563 7.2910 1.0875 1.0845 1.0846 1.0874 1.0877 1.0922 1.0920 1.0885 1.0961 1.0965 1.0922 1.1015 1.1016 1.0926 1.0984 0.0019 0.0036 0.0073 0.0104 0.0132 0.0146 0.0743 0.0838 0.1293 0.1802 0.1667 0.1838 0.2234 0.2968 0.4281 0.2924 0.2871 0.3853 0.4456 0.5174 1.2665 1.0369 0.9171 1.0009 1.2447 1.4303 0.9413 1.5089 0.6312 0.4998 0.5127 1.1701 1.6534 0.7071 0.7752 0.5320 0.5350 0.5868 0.5687 0.6680 0.8067 1.3777 0.8536 0.8563 1.4624 0.7537 0.8203 0.8066 3.2553 2.8853 3.2014 0.7819 0.7688 1.4729 1.2813 1.0844 1.0959 1.1148 1.3790 1.9922 0.8536 0.8542 0.9579 0.9315 0.9419 1.9885 3.3974 1.5177 1.4164 1.3974 2.6698 7.2417 7.8909 3.3437 3.5279 2.7637 2.8481 2.9806 3.1516 3.0997 9.0885 8.4244 8.6459 9.6989 9.2922 9.8819 11.2321 6.1313 6.2339 6.2378 6.2782 6.2835 6.3563 6.3570 6.3379 6.4136 6.4193 6.4049 6.5028 6.5050 6.4817 6.5549 0.4847 0.0218 0.3043 0.0776 0.2830 0.1694 1.5307 0.0992 0.2494 0.1418 0.1175 0.2495 1.0331 0.2875 0.6627 0.2773 0.3244 1.3989 10.7115 0.4107 3.6692 9.5436 3.9837 16.8899 1.2037 0.1186 5.8953 4.2519 27.4837 57.9829 41.7007 13.0946 32.3154 19.6536 36.6293 47.8731 0.4602 0.8242 0.6073 22.8233 13.7548 25.8628 8.3641 16.3045 15.2934 1.8380 1.1501 0.0951 1.6797 0.0022 0.7251 0.2074 0.3084 5.5502 10.4791 4.8650 10.5993 6.8168 20.1270 20.8032 0.0106 0.0798 4.5230 0.4104 1.8956 33.2448 10.8460 1.7881 0.6127 2.6929 6.4747 1.2510 1.4154 8.9753 5.9235 12.1479 24.8885 18.8782 39.5939 14.4229 35.0248 3.5552 24.9848 24.4721 4.0470 44.0531 20.6115 22.5422 3.3158 1.3286 0.9851 1.4323 18.7766 13.0822 15.0575 34.5662 30.3238 2.3954 32.1216 17.4071 4.0049 6.0024 9 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.20 0.22 0.01 -0.03 -0.01 0.02 -0.01 -0.02 -0.02 -0.03 0.02 0.02 -0.04 -0.02 0.02 -0.04 -0.04 0.01 -0.02 0.02 0.04 0.01 0.10 0.04 0.02 -0.07 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