Gaussian 09 GINC-KIMIK2104 CBGUSER 000006451 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 683.9027000000004 0 1 AuxInfo=1/0/N:26,27,22,23,18,19,20,21,16,17,12,13,14,28,29,15,24,25,30,31,11,3,4,1,2,9,10,7,8,6,5/E:(1,2)(7,8)(9,10)(12,13)(14,15)(17,18)(19,20)(22,23)(24,25)(26,27)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,28.1,29.1/rA:45BrBrBrBrSOO1O1OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;;;s6;s11;s11;s11;s5s12;s13;s14;s12;s15;s13;s14;s18;s19s22;s1s16;s2s17;s16;s17;s3s20;s4s21;s9s24s28;s10s25s29;s18;s19;s20;s21;s22;s23;s26;s26;s26;s27;s27;s27;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19317.inp" -scrdir="/scratch/" chk=000006451.chk nprocshared=8 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 000006451 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 79 79 79 79 32 16 16 16 16 16 12 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 78.9183361 78.9183361 78.9183361 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 5 5 5 5 6 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 26 26 27 27 27 28 29 24 25 28 29 6 7 8 15 11 30 44 31 45 12 13 14 15 18 16 20 17 21 19 24 26 25 27 22 32 23 33 28 34 29 35 23 36 37 30 31 38 39 40 41 42 43 30 31 1.9048 1.9048 1.8965 1.8964 1.6408 1.4472 1.4471 1.7281 1.4684 1.3658 0.9728 1.3657 0.9727 1.5309 1.5371 1.5365 1.3932 1.3918 1.3971 1.3968 1.3971 1.3968 1.3798 1.3949 1.4975 1.395 1.4976 1.4009 1.0799 1.3921 1.0835 1.3948 1.0864 1.3949 1.0843 1.4038 1.0869 1.0865 1.395 1.395 1.0943 1.0965 1.0785 1.0874 1.0939 1.0951 1.3949 1.395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 6 6 6 7 7 8 5 30 31 6 6 6 12 12 13 11 11 15 11 11 16 11 11 17 5 5 12 13 13 24 14 14 25 12 12 22 15 15 23 13 13 28 14 14 29 18 18 23 19 19 22 1 1 16 2 2 17 16 16 16 38 38 39 17 17 17 41 41 42 3 3 20 4 4 21 9 9 24 10 10 25 5 5 5 5 5 5 6 9 10 11 11 11 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 7 8 15 8 15 15 11 44 45 12 13 14 13 14 14 15 18 18 16 20 20 17 21 21 12 19 19 24 26 26 25 27 27 22 32 32 23 33 33 28 34 34 29 35 35 23 36 36 22 37 37 16 30 30 17 31 31 38 39 40 39 40 40 41 42 43 42 43 43 20 30 30 21 31 31 24 28 28 25 29 29 109.2898 109.2067 95.4951 123.2414 107.9521 108.0772 114.9806 108.4623 108.4663 104.5814 108.5238 102.9231 110.2889 116.0017 113.5894 114.8184 127.3337 117.8452 121.316 118.9882 119.6958 121.3201 118.9815 119.6984 109.4882 125.9313 124.549 120.1549 118.7076 121.1375 120.157 118.7041 121.1389 119.3436 123.6281 116.9875 116.9731 121.9746 121.0517 120.1566 120.992 118.8462 120.1553 122.2529 117.5788 120.8546 119.6469 119.4952 120.4331 119.9173 119.6485 120.3218 119.6868 119.9914 120.3222 119.6874 119.9904 110.9573 109.8642 118.2524 105.9363 110.8846 99.7293 115.9908 111.0995 111.0636 110.5151 100.6873 106.6727 118.6219 121.3719 120.0062 118.6258 121.3702 120.004 120.2326 119.7723 119.9951 120.2307 119.7744 119.9949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 7 8 15 6 6 7 7 8 8 5 5 5 44 44 45 45 6 6 13 13 14 14 6 6 12 12 14 14 6 6 12 12 13 13 11 11 18 18 11 11 15 15 11 11 20 20 11 11 16 16 11 11 21 21 11 11 17 17 5 5 12 12 13 13 26 26 13 13 13 24 24 24 14 14 27 27 14 14 14 25 25 25 12 12 32 32 15 15 33 33 13 13 34 34 14 14 35 35 18 18 36 36 1 1 16 16 2 2 17 17 3 3 20 20 4 4 21 21 5 5 5 5 5 5 5 5 5 6 6 6 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 28 28 28 28 29 29 29 29 6 6 6 15 15 15 15 15 15 11 11 11 30 30 31 31 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 19 19 19 19 24 24 24 24 26 26 26 26 26 26 25 25 25 25 27 27 27 27 27 27 22 22 22 22 23 23 23 23 28 28 28 28 29 29 29 29 23 23 23 23 30 30 30 30 31 31 31 31 30 30 30 30 31 31 31 31 11 11 11 12 19 12 19 12 19 12 13 14 24 28 25 29 15 18 15 18 15 18 16 20 16 20 16 20 17 21 17 21 17 21 5 19 5 19 22 32 22 32 24 26 24 26 28 34 28 34 25 27 25 27 29 35 29 35 23 33 23 33 1 30 1 30 38 39 40 38 39 40 2 31 2 31 41 42 43 41 42 43 23 36 23 36 22 37 22 37 3 30 3 30 4 31 4 31 19 37 19 37 9 28 9 28 10 29 10 29 9 24 9 24 10 25 10 25 -103.9424 118.5869 7.2643 -3.2296 174.7991 109.1056 -72.8657 -115.505 62.5237 -8.48 -126.1922 113.1511 0.002 -179.9942 0.0208 -179.9801 6.018 -173.3634 122.5153 -56.8661 -106.5634 74.0552 -155.984 24.0096 90.0032 -90.0032 -42.1756 137.818 66.4592 -113.5301 179.9941 0.0048 -50.6619 129.3488 -1.4071 -179.4691 178.0366 -0.0254 179.6707 2.0664 0.3058 -177.2986 179.9921 -0.0162 -0.0015 179.9902 -179.9957 0.8445 -0.002 -179.1618 179.9969 -0.0053 -0.0139 179.9839 -179.9943 1.3502 0.0162 -178.6393 -178.0426 1.6656 -0.299 179.4092 -179.9987 0.0049 0.0098 -179.9866 98.0328 -145.1596 -31.6982 -81.9756 34.832 148.2934 -179.9886 0.0065 0.0136 -179.9913 -33.3063 93.9962 -147.4392 146.6916 -86.006 32.5586 -0.2612 -179.5913 177.5003 -1.8297 0.3408 179.9408 -179.3702 0.2297 -179.999 0.002 -0.8212 179.1798 179.9961 -0.0112 -1.2866 178.7061 -0.0732 -179.6742 179.2579 -0.3432 0.0026 179.9988 179.999 -0.0048 -0.0071 179.9938 179.9977 -0.0014 -0.0014 -179.9976 179.9975 0.0013 -0.0029 179.9962 -179.9954 0.0037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 270 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 45 45 45 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= 23005 NPrTT= 114158 LenC2= 20555 LenP2D= 63563. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 350 RedAO= T EigKep= 2.28D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00150 0.00532 0.01008 0.01184 0.01315 0.01441 0.01482 0.01544 0.01758 0.01901 0.01925 0.02055 0.02062 0.02094 0.02117 0.02129 0.02141 0.02143 0.02149 0.02149 0.02152 0.02154 0.02155 0.02155 0.02157 0.02159 0.02168 0.02172 0.02220 0.02229 0.02277 0.03224 0.04132 0.05893 0.06988 0.07167 0.07359 0.07399 0.08314 0.09683 0.10032 0.10358 0.12747 0.14643 0.15251 0.15852 0.15951 0.15987 0.16000 0.16000 0.16003 0.16018 0.16022 0.16042 0.16081 0.16112 0.16237 0.16431 0.16597 0.16998 0.17929 0.18087 0.18425 0.18836 0.20889 0.21982 0.22070 0.23099 0.23556 0.23636 0.23846 0.24933 0.24972 0.24984 0.25000 0.25004 0.25030 0.25164 0.25490 0.25760 0.26001 0.26479 0.28537 0.28580 0.30099 0.30770 0.31784 0.32711 0.32763 0.33573 0.34051 0.34208 0.34363 0.34535 0.35001 0.35182 0.35257 0.35314 0.35567 0.35641 0.36220 0.36421 0.39695 0.41066 0.41677 0.42814 0.42842 0.43128 0.44076 0.44774 0.45228 0.45461 0.46277 0.46417 0.46518 0.46553 0.46751 0.47591 0.48165 0.48814 0.51428 0.51836 0.52039 0.52819 0.53198 0.58884 0.63058 0.96479 RFO step: Lambda=-1.96957705D-07. 1 2 0.00131345 0.00000087 0.00000277 0.00000267 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 3.74332 3.73520 3.67345 3.67686 3.61433 3.04645 3.05964 3.53077 2.83144 2.61544 1.88168 2.61277 1.88256 2.93065 2.95762 2.91275 2.64399 2.67702 2.70487 2.68224 2.70997 2.67615 2.65157 2.68396 2.87257 2.67326 2.86603 2.66729 2.06553 2.66824 2.06735 2.64436 2.06527 2.64827 2.06320 2.67744 2.06877 2.06788 2.68002 2.68772 2.09014 2.08943 2.07081 2.07205 2.09098 2.08662 2.67671 2.67367 1.92229 1.90048 1.56371 2.07479 1.98114 1.95224 1.96951 1.92868 1.92754 1.87634 1.88104 1.80209 1.86500 1.99067 2.03939 2.05843 2.18624 2.03702 2.17298 2.01944 2.08927 2.10048 2.08976 2.08990 1.95612 2.13784 2.18856 2.03234 2.18957 2.06124 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0.00000 -0.00005 0.00001 -0.00001 0.00001 -0.00010 0.00004 0.00004 -0.00024 0.00025 -0.00003 -0.00005 -0.00002 0.00010 0.00003 -0.00006 0.00003 0.00016 0.00012 0.00025 -0.00034 0.00003 -0.00015 -0.00009 0.00010 -0.00001 -0.00009 0.00005 0.00003 0.00003 -0.00004 0.00000 -0.00007 0.00000 0.00009 -0.00005 0.00006 0.00000 -0.00004 -0.00003 0.00007 -0.00003 0.00003 0.00000 -0.00008 0.00008 0.00000 0.00000 -0.00015 0.00014 -0.00001 -0.00009 0.00009 0.00001 -0.00005 0.00004 0.00002 -0.00007 0.00005 -0.00010 0.00002 0.00008 0.00007 -0.00012 0.00005 -0.00016 0.00007 -0.00006 0.00007 -0.00007 0.00016 -0.00015 0.00001 0.00006 -0.00020 0.00019 0.00010 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00010 -0.00004 -0.00006 -0.00002 0.00004 -0.00002 0.00017 0.00023 0.00009 -0.00045 -0.00007 -0.00074 -0.00035 -0.00073 -0.00034 0.00024 0.00050 0.00048 -0.00078 -0.00054 0.00044 0.00047 -0.00063 -0.00054 -0.00058 -0.00049 -0.00105 -0.00096 -0.00109 -0.00099 -0.00116 -0.00106 -0.00077 -0.00067 0.00074 0.00088 0.00110 0.00124 0.00050 0.00064 0.00072 0.00032 0.00064 0.00025 -0.00028 -0.00059 -0.00018 -0.00050 0.00029 0.00043 0.00018 0.00033 -0.00029 -0.00053 -0.00019 -0.00043 0.00007 0.00013 -0.00008 -0.00001 -0.00019 -0.00027 -0.00005 -0.00013 -0.00052 -0.00044 -0.00009 0.00000 -0.00018 -0.00003 -0.00032 -0.00016 0.00164 0.00166 0.00189 0.00179 0.00181 0.00204 0.00038 0.00016 0.00032 0.00010 -0.00165 -0.00200 -0.00183 -0.00159 -0.00194 -0.00177 -0.00002 -0.00005 0.00030 0.00026 -0.00013 0.00001 -0.00022 -0.00007 0.00000 0.00003 0.00025 0.00028 0.00006 0.00011 0.00013 0.00018 0.00019 0.00004 0.00022 0.00008 0.00026 0.00002 0.00011 -0.00013 -0.00029 -0.00032 -0.00008 -0.00011 -0.00007 0.00015 -0.00010 0.00012 0.00000 0.00002 -0.00006 -0.00003 3.74345 3.73526 3.67343 3.67683 3.61432 3.04616 3.05908 3.53098 2.83088 2.61543 1.88170 2.61280 1.88259 2.93072 2.95771 2.91280 2.64393 2.67697 2.70479 2.68222 2.70998 2.67615 2.65151 2.68395 2.87258 2.67326 2.86607 2.66730 2.06550 2.66827 2.06734 2.64431 2.06526 2.64822 2.06319 2.67741 2.06876 2.06787 2.67997 2.68761 2.09014 2.08938 2.07083 2.07203 2.09099 2.08652 2.67674 2.67371 1.92204 1.90073 1.56368 2.07474 1.98112 1.95235 1.96954 1.92861 1.92757 1.87650 1.88116 1.80234 1.86466 1.99069 2.03924 2.05834 2.18634 2.03702 2.17289 2.01949 2.08930 2.10051 2.08972 2.08990 1.95605 2.13784 2.18864 2.03229 2.18963 2.06123 2.03495 2.15538 2.09264 2.09360 2.09975 2.08983 2.03941 2.12272 2.12104 2.12557 2.08618 2.07117 2.12304 2.09779 2.06236 2.11616 2.07990 2.08711 2.09136 2.09149 2.10030 2.09335 2.01351 2.17632 2.09579 2.01586 2.17152 1.93378 1.92823 1.97491 1.85656 1.87058 1.89497 1.95384 1.94316 1.92190 1.89796 1.87567 1.86805 2.09760 2.08131 2.10425 2.09575 2.08374 2.10369 2.17190 2.07310 2.03818 2.16844 2.07390 2.04081 -2.03736 1.94205 -0.03064 0.01573 3.12050 1.96783 -1.21059 -1.90863 1.19614 0.03563 -1.96883 2.14582 0.00621 -3.13695 -0.01324 3.11842 -0.02506 -3.10580 1.99035 -1.09039 -2.01221 1.19023 -2.69297 0.50799 1.57793 -1.50429 -0.67503 2.52593 1.12154 -1.93605 -3.13090 0.09468 -0.93964 2.28594 0.00234 -3.10114 3.08833 -0.01516 3.10161 -0.03632 0.02020 -3.11773 -3.11265 0.02049 -0.03264 3.10050 3.10790 -0.05869 0.02263 3.13923 -3.13463 -0.01519 -0.07704 3.04240 3.11812 -0.02456 0.06000 -3.08268 -3.10040 0.03628 -0.00067 3.13600 -3.11652 0.02079 0.03288 -3.11299 2.02111 -2.20907 -0.08023 -1.12907 0.92394 3.05278 -3.10097 0.04569 0.06193 -3.07458 -0.24414 1.88448 -2.32960 2.87460 -1.27997 0.78913 -0.01044 3.13612 3.12751 -0.00913 0.01140 -3.13904 -3.12528 0.00746 3.13674 0.00204 0.01993 -3.11476 3.13360 -0.00571 -0.00692 3.13694 -0.00605 -3.13875 3.13057 -0.00214 -0.00301 3.14013 -3.14049 0.00264 0.00114 -3.13070 3.13786 0.00603 -0.00614 3.13400 3.12862 -0.01442 -0.01548 3.11690 3.12385 -0.02695 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000228 0.000021 0.006501 0.001313 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.027618e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 5 5 5 5 6 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 26 26 27 27 27 28 29 24 25 28 29 6 7 8 15 11 30 44 31 45 12 13 14 15 18 16 20 17 21 19 24 26 25 27 22 32 23 33 28 34 29 35 23 36 37 30 31 38 39 40 41 42 43 30 31 1.9809 1.9766 1.9439 1.9457 1.9126 1.6121 1.6191 1.8684 1.4983 1.384 0.9957 1.3826 0.9962 1.5508 1.5651 1.5414 1.3991 1.4166 1.4314 1.4194 1.4341 1.4162 1.4031 1.4203 1.5201 1.4146 1.5166 1.4115 1.093 1.412 1.094 1.3993 1.0929 1.4014 1.0918 1.4168 1.0947 1.0943 1.4182 1.4223 1.1061 1.1057 1.0958 1.0965 1.1065 1.1042 1.4165 1.4148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 6 6 6 7 7 8 5 30 31 6 6 6 12 12 13 11 11 15 11 11 16 11 11 17 5 5 12 13 13 24 14 14 25 12 12 22 15 15 23 13 13 28 14 14 29 18 18 23 19 19 22 1 1 16 2 2 17 16 16 16 38 38 39 17 17 17 41 41 42 3 3 20 4 4 21 9 9 24 10 10 25 5 5 5 5 5 5 6 9 10 11 11 11 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 7 8 15 8 15 15 11 44 45 12 13 14 13 14 14 15 18 18 16 20 20 17 21 21 12 19 19 24 26 26 25 27 27 22 32 32 23 33 33 28 34 34 29 35 35 23 36 36 22 37 37 16 30 30 17 31 31 38 39 40 39 40 40 41 42 43 42 43 43 20 30 30 21 31 31 24 28 28 25 29 29 110.1388 108.8894 89.5942 118.8768 113.5108 111.8551 112.8447 110.505 110.4399 107.5064 107.7759 103.2521 106.8568 114.0567 116.8484 117.9395 125.2623 116.7128 124.5023 115.7053 119.7063 120.3487 119.7347 119.7427 112.0776 122.4894 125.395 116.4447 125.4534 118.1002 116.5961 123.4961 119.8957 119.9558 120.3052 119.7386 116.8541 121.6186 121.5267 121.7858 119.538 118.6614 121.6416 120.1994 118.1589 121.2464 119.1727 119.5803 119.8245 119.8378 120.3356 119.9458 115.3645 124.6893 120.0762 115.5073 124.4159 110.807 110.4757 113.1576 106.3695 107.1801 108.5646 111.9553 111.334 110.1134 108.7568 107.4569 107.0258 120.1845 119.2498 120.5646 120.0786 119.389 120.5323 124.4346 118.7825 116.7828 124.2439 118.823 116.9308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 7 8 15 6 6 7 7 8 8 5 5 5 44 44 45 45 6 6 13 13 14 14 6 6 12 12 14 14 6 6 12 12 13 13 11 11 18 18 11 11 15 15 11 11 20 20 11 11 16 16 11 11 21 21 11 11 17 17 5 5 12 12 13 13 26 26 13 13 13 24 24 24 14 14 27 27 14 14 14 25 25 25 12 12 32 32 15 15 33 33 13 13 34 34 14 14 35 35 18 18 36 36 1 1 16 16 2 2 17 17 3 3 20 20 4 4 21 5 5 5 5 5 5 5 5 5 6 6 6 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 28 28 28 28 29 29 29 6 6 6 15 15 15 15 15 15 11 11 11 30 30 31 31 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 19 19 19 19 24 24 24 24 26 26 26 26 26 26 25 25 25 25 27 27 27 27 27 27 22 22 22 22 23 23 23 23 28 28 28 28 29 29 29 29 23 23 23 23 30 30 30 30 31 31 31 31 30 30 30 30 31 31 31 11 11 11 12 19 12 19 12 19 12 13 14 24 28 25 29 15 18 15 18 15 18 16 20 16 20 16 20 17 21 17 21 17 21 5 19 5 19 22 32 22 32 24 26 24 26 28 34 28 34 25 27 25 27 29 35 29 35 23 33 23 33 1 30 1 30 38 39 40 38 39 40 2 31 2 31 41 42 43 41 42 43 23 36 23 36 22 37 22 37 3 30 3 30 4 31 4 31 19 37 19 37 9 28 9 28 10 29 10 29 9 24 9 24 10 25 10 -116.7417 111.258 -1.761 0.927 178.7953 112.7903 -69.3414 -109.3146 68.5536 2.0275 -112.8344 122.9191 0.4008 -179.7029 -0.7841 178.6454 -1.3999 -177.9186 114.0719 -62.4469 -115.2311 68.2502 -154.2333 29.1626 90.4756 -86.1285 -38.6322 144.7636 64.2173 -110.9781 -179.4507 5.3539 -53.866 130.9385 0.0932 -177.7009 176.9114 -0.8827 177.7247 -2.0467 1.1676 -178.6038 -178.3579 1.1493 -1.8808 177.6264 178.0858 -3.3322 1.3076 179.8896 -179.6047 -0.8778 -4.4097 174.3172 178.6658 -1.3921 3.441 -176.617 -177.6099 2.1036 -0.0334 179.6801 -178.553 1.193 1.9021 -178.352 115.7068 -126.6658 -4.705 -64.7935 52.834 174.7948 -177.6944 2.6088 3.5302 -176.1666 -13.8938 108.0877 -133.3712 164.7931 -73.2254 45.3156 -0.5967 179.6893 179.176 -0.538 0.6605 -179.8544 -179.0532 0.4319 179.7219 0.1154 1.1279 -178.4787 179.539 -0.3336 -0.4043 179.7232 -0.3571 -179.8396 179.3558 -0.1268 -0.1869 179.9149 -179.9433 0.1585 0.0817 -179.3576 179.791 0.3517 -0.3477 179.5564 179.2625 -0.8334 -0.8869 178.5841 178.9865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 683.9027000000004 AuxInfo=1/0/N:26,27,22,23,18,19,20,21,16,17,12,13,14,28,29,15,24,25,30,31,11,3,4,1,2,9,10,7,8,6,5/E:(1,2)(7,8)(9,10)(12,13)(14,15)(17,18)(19,20)(22,23)(24,25)(26,27)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,28.1,29.1/rA:45BrBrBrBrSOO1O1OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;;;s6;s11;s11;s11;s5s12;s13;s14;s12;s15;s13;s14;s18;s19s22;s1s16;s2s17;s16;s17;s3s20;s4s21;s9s24s28;s10s25s29;s18;s19;s20;s21;s22;s23;s26;s26;s26;s27;s27;s27;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.972794 0.000000 5.725399 8.567184 0.000000 8.262397 5.725340 10.597729 0.000000 7.886602 6.978659 6.070698 6.503228 0.000000 6.559096 5.607867 5.251394 6.094788 1.640776 0.000000 8.885262 6.876387 7.406778 6.020713 1.447169 2.520962 0.000000 8.363417 8.004709 5.489318 7.938271 1.447122 2.519635 2.546457 0.000000 3.063067 8.063573 3.090968 10.085533 7.500936 6.300196 8.755978 7.444722 0.000000 7.862646 3.063003 10.242776 3.090939 7.158339 6.200415 6.732168 8.501223 9.599996 0.000000 5.424881 5.424441 5.357201 5.356675 2.623575 1.468363 3.466303 3.587569 5.696661 5.696057 0.000000 6.059192 6.759399 5.983598 5.383473 2.556147 2.373116 3.430474 3.486184 6.390943 6.494983 1.530923 0.000000 4.181981 5.703331 4.157056 6.466057 3.730500 2.439845 4.812749 4.257224 4.159833 6.478868 1.537092 2.517601 0.000000 5.629295 4.182015 6.534060 4.157086 3.532783 2.350735 3.827824 4.743541 6.481103 4.159851 1.536470 2.601322 2.571691 0.000000 7.363079 7.541374 6.388588 5.979949 1.728093 2.494292 2.573370 2.575351 7.345533 7.243003 2.464841 1.393245 3.557163 3.504581 0.000000 2.873463 5.632503 4.685799 6.441142 5.033255 3.721614 6.013813 5.635483 3.664902 6.343594 2.558685 3.360607 1.397100 3.033115 4.623284 0.000000 5.619490 2.873544 6.621158 4.685766 4.393478 2.970164 4.594330 5.479096 6.451138 3.664904 2.558144 3.899920 3.091760 1.397050 4.737576 3.365527 0.000000 5.788752 7.489161 6.580213 5.398017 3.878078 3.728476 4.668386 4.693655 6.511877 6.902729 2.620175 1.391819 3.164726 3.403812 2.385326 3.515664 4.722102 0.000000 8.306461 8.828336 7.285813 6.557099 2.772822 3.848714 3.337736 3.262446 8.293721 8.250394 3.784637 2.454663 4.763083 4.751173 1.379792 5.721447 6.044773 2.827407 0.000000 4.694548 6.507532 2.841941 7.771078 3.854941 2.740170 5.126747 3.892691 3.661198 7.660834 2.528744 3.330029 1.396761 3.745333 3.992023 2.415838 4.082454 4.081543 5.124634 0.000000 6.326492 4.694651 7.783899 2.841981 4.098854 3.376019 4.075591 5.462180 7.573980 3.661296 2.528142 2.888520 3.695887 1.396797 3.707539 3.950577 2.415859 3.333798 4.693893 4.951105 0.000000 6.922167 8.785199 7.456549 6.003066 4.444887 4.743009 5.134633 5.110770 7.553188 7.943050 3.871210 2.410507 4.461521 4.662845 2.729102 4.845998 6.027390 1.400872 2.426611 5.188446 4.379998 0.000000 8.096465 9.382365 7.776561 6.551671 4.014937 4.791595 4.591830 4.525526 8.376568 8.557602 4.324573 2.802899 5.119635 5.216043 2.363112 5.797809 6.588370 2.439309 1.392119 5.630510 4.961376 1.403801 0.000000 1.904795 6.380667 4.180689 7.724156 6.135437 4.823947 7.226109 6.510078 2.393762 7.426637 3.838989 4.578842 2.419827 4.377718 5.773266 1.394899 4.491466 4.617204 6.804394 2.789770 5.325077 5.834222 6.815957 0.000000 6.306911 1.904768 7.924184 4.180630 5.514066 4.237998 5.431246 6.694219 7.518278 2.393660 3.838525 5.019340 4.417626 2.419915 5.833297 4.453529 1.395021 5.701053 7.064682 5.453270 2.789900 6.950654 7.547070 5.507881 0.000000 3.151816 5.245950 6.182822 5.271463 5.520387 4.290048 6.238328 6.410169 4.913409 5.347312 2.915335 3.528559 2.490862 2.743245 4.903122 1.497524 3.162619 3.394573 5.920797 3.777766 3.197223 4.713614 5.823745 2.519649 3.894630 0.000000 5.382117 3.151979 5.554224 6.182820 4.569935 2.966510 5.025291 5.322017 5.604079 4.913458 2.914992 4.441622 2.876653 2.490802 5.200747 3.279156 1.497556 5.383923 6.575040 3.415392 3.777784 6.722572 7.229914 4.075449 2.519800 3.665769 0.000000 4.172661 7.164915 1.896547 8.863599 5.212306 4.114230 6.506280 5.076688 2.388109 8.579174 3.818939 4.556275 2.419454 4.898091 5.281091 2.789579 5.050979 5.061262 6.310637 1.394784 6.104257 6.121497 6.674056 2.416015 6.343562 4.286908 4.185783 0.000000 6.944221 4.172752 8.918621 1.896404 5.282184 4.531604 4.999967 6.680277 8.501304 2.388122 3.818442 4.280879 4.859534 2.419591 5.032529 4.910525 2.789688 4.616856 5.949800 6.130614 1.394923 5.582399 6.177650 6.206383 2.416119 3.922630 4.287049 7.210397 0.000000 2.864646 7.107744 2.880429 8.843213 6.209706 4.980824 7.436357 6.275922 1.365813 8.475721 4.330916 5.069415 2.794028 5.153738 6.048805 2.416006 5.221786 5.286514 7.060035 2.415976 6.259804 6.405697 7.205654 1.394985 6.367234 3.796996 4.471440 1.394858 7.242875 0.000000 6.935398 2.864647 8.980274 2.880360 5.891033 4.880337 5.607499 7.219111 8.476644 1.365698 4.330425 5.172208 5.152081 2.794161 5.955482 5.121295 2.416120 5.657737 7.024197 6.340186 2.416157 6.762212 7.371266 6.285742 1.395008 4.226194 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4.429136 4.633339 2.750595 4.811823 6.032095 1.411471 2.447659 5.090378 4.338248 0.000000 8.081407 9.522721 7.492780 6.600522 4.160173 4.984987 4.913196 4.846258 8.162813 8.618355 4.400171 2.853851 5.083873 5.272777 2.398416 5.765485 6.684144 2.464629 1.411973 5.473706 5.006697 1.416842 0.000000 1.980879 6.792467 4.219722 8.142460 6.183384 4.851314 7.587238 6.359828 2.479249 7.869121 3.907011 4.581177 2.424190 4.567377 5.679123 1.420292 4.746729 4.624519 6.662009 2.767819 5.593491 5.755928 6.683305 0.000000 6.758212 1.976581 8.301536 4.226513 5.886785 4.258020 6.085689 7.122162 7.985515 2.479443 3.851630 5.013261 4.540662 2.423662 5.959183 4.658074 1.414630 5.599564 7.199635 5.655378 2.771831 6.883986 7.594097 5.832483 0.000000 3.147980 5.453112 6.326433 5.820352 6.006551 4.566512 7.083407 6.792782 4.997992 5.727235 3.200130 3.801630 2.623661 3.091030 5.183455 1.520100 3.442676 3.565920 6.174531 3.899063 3.674569 4.845199 6.015038 2.522254 4.160665 0.000000 5.723623 3.187122 6.042952 6.322607 4.944838 3.049687 5.584708 5.697545 6.067548 5.014613 3.050610 4.592584 3.126993 2.599482 5.429657 3.543914 1.516638 5.497994 6.822350 3.773126 3.879295 6.866264 7.442435 4.399904 2.537732 3.915271 0.000000 4.215292 7.647093 1.943909 9.108657 5.036502 4.099561 6.561097 4.658674 2.410333 8.954567 3.846501 4.473174 2.462765 5.041199 5.046321 2.866427 5.303756 5.024878 6.019759 1.399337 6.251420 5.988799 6.438614 2.414130 6.654623 4.382910 4.611648 0.000000 7.491941 4.215049 9.154122 1.945711 5.631336 4.573322 5.649207 7.132335 8.916298 2.408235 3.861300 4.281351 4.990532 2.460020 5.145213 5.170073 2.864189 4.519786 6.067447 6.260604 1.401404 5.511872 6.211452 6.552650 2.418153 4.392615 4.378000 7.431852 0.000000 2.888260 7.636916 2.911339 9.239247 6.164797 5.026560 7.665988 5.976467 1.384031 8.962319 4.426778 5.067626 2.867299 5.375952 5.905430 2.514213 5.538724 5.309987 6.848365 2.445467 6.524159 6.319899 7.025727 1.418203 6.758416 3.866219 4.907388 1.416453 7.590776 0.000000 7.495993 2.889801 9.347482 2.913667 6.311921 4.957325 6.321794 7.723890 8.984102 1.382617 4.403830 5.210474 5.324807 2.863139 6.124622 5.397125 2.509661 5.585212 7.197894 6.557135 2.445466 6.717680 7.446555 6.677675 1.422279 4.620776 3.877002 7.635947 1.414845 7.717939 0.000000 5.141386 7.101031 6.755924 5.198815 4.903711 4.292603 5.928746 5.825568 6.247380 6.459258 2.881876 2.182703 3.098872 3.279898 3.399355 3.016251 4.495033 1.093032 3.944092 4.199301 3.210240 2.171991 3.449013 4.110228 5.300625 2.711076 5.340732 5.036308 4.322253 5.033002 5.280433 0.000000 9.269082 9.819526 7.323944 7.437462 3.049481 4.603351 3.507380 3.495757 8.767644 9.200784 4.711829 3.472984 5.580622 5.716846 2.185219 6.664511 6.992232 3.945037 1.093997 5.597880 5.663745 3.449877 2.192242 7.570877 7.989952 7.216672 7.540119 6.671208 6.883283 7.624864 7.996212 5.037847 0.000000 5.839693 7.181623 2.989341 8.112281 2.958690 2.311151 4.458025 2.633231 4.558175 8.197949 2.677586 3.271762 2.176823 4.064097 3.434439 3.453917 4.539232 4.321943 4.544985 1.092893 5.220379 5.244167 5.348539 3.860555 5.950942 4.793195 4.047618 2.149322 6.485068 3.425680 6.830316 4.722710 5.049207 0.000000 7.111739 5.838153 8.077429 2.980380 4.218912 3.654108 4.502123 5.693538 8.135390 4.551815 2.758369 2.453876 4.048215 2.180136 3.238222 4.493719 3.457127 2.600180 3.998830 5.205868 1.091799 3.450755 4.066988 5.893861 3.863372 4.051401 4.770625 6.446736 2.144779 6.775515 3.420998 2.768087 4.882990 5.335019 0.000000 7.068902 9.402282 8.017357 6.248303 5.707366 5.893496 6.582023 6.478737 7.848165 8.306038 4.798264 3.435418 5.164681 5.386980 3.845325 5.289853 6.751184 2.167282 3.436886 5.884672 4.975738 1.094745 2.176526 6.133516 7.503666 5.127296 7.638303 6.644427 6.012388 6.788971 7.236143 2.487313 4.355025 6.157995 4.085204 0.000000 8.935829 10.571107 8.285720 7.294688 5.047951 6.034536 5.674636 5.607796 8.988068 9.520104 5.494209 3.948080 6.137611 6.339408 3.399121 6.769145 7.758534 3.453494 2.174536 6.462477 5.981603 2.184260 1.094273 7.617674 8.627674 6.983450 8.536090 7.349548 7.115039 7.921376 8.401082 4.347561 2.528537 6.311476 4.986559 2.509946 0.000000 3.056217 4.848137 6.791863 6.069147 6.753835 5.133264 7.749245 7.545251 5.222440 5.441028 3.911829 4.750421 3.316573 3.512071 6.117913 2.174521 3.420794 4.624542 7.184046 4.516192 4.141456 5.920376 7.082335 2.863899 3.900831 1.106056 3.760028 4.878812 4.578130 4.220634 4.478818 3.769756 8.208642 5.427765 4.725068 6.185476 8.061438 0.000000 2.904903 6.423904 6.741123 6.234468 6.700459 5.443265 7.830649 7.431085 5.111618 6.442746 4.010584 4.270061 3.371445 4.021839 5.636843 2.170050 4.510124 3.673363 6.437625 4.529636 4.378552 4.750860 6.043401 2.776625 5.139530 1.105681 5.016948 4.837919 5.066794 4.138320 5.426450 2.664951 7.510920 5.466704 4.556498 4.802993 6.911856 1.770655 0.000000 4.241586 5.108034 6.884158 4.748876 5.554057 4.190132 6.455552 6.563567 5.927035 4.913904 2.776133 3.278403 2.787220 2.340396 4.666208 2.195838 2.939910 3.060342 5.651262 4.192841 2.644561 4.364363 5.507473 3.458839 3.543595 1.095827 3.809717 4.963585 3.358733 4.699387 3.769273 2.261213 6.695946 4.909676 3.025789 4.705326 6.488589 1.772065 1.787420 0.000000 5.670353 4.265177 5.077390 6.825546 4.185933 2.331466 5.016658 4.736784 5.503256 5.902145 2.600233 4.124726 2.534720 2.736934 4.814760 3.299218 2.178525 5.167710 6.210463 2.864634 4.129638 6.481112 6.931010 4.069688 3.445433 4.061037 1.096481 3.768593 4.912029 4.316819 4.669416 5.164626 6.867512 3.012949 4.841639 7.325523 8.017190 4.141385 5.115733 4.034226 0.000000 4.979501 3.228330 6.016669 6.840485 5.837507 3.928508 6.611408 6.473647 5.549638 5.338708 3.667791 5.174793 3.319266 3.256566 6.155741 3.314263 2.178433 5.892015 7.523005 3.972894 4.495761 7.294429 8.013890 3.925614 2.953560 3.623011 1.106498 4.518376 4.915845 4.515293 4.305997 5.555633 8.307938 4.481225 5.394428 7.966129 9.104273 3.220416 4.679497 3.781673 1.790770 0.000000 6.698244 2.861645 6.673040 6.723830 5.385128 3.604435 5.783936 6.115521 6.909331 5.081541 3.932710 5.451510 4.153033 3.381176 6.137117 4.639831 2.161295 6.450711 7.534154 4.634498 4.525759 7.787343 8.265770 5.425489 2.749214 4.980761 1.104193 5.446541 4.822996 5.824433 4.116217 6.356973 8.160021 4.740873 5.464310 8.599848 9.352133 4.736393 6.084165 4.821228 1.774238 1.777375 0.000000 2.483008 8.776341 4.066582 10.670267 8.126865 6.963564 9.632346 7.879636 0.995741 10.234402 6.273814 6.863491 4.713263 7.054143 7.767590 3.962535 7.082721 6.870235 8.615205 4.411369 8.133853 7.791062 8.617457 2.545842 8.144896 4.927817 6.409940 3.249326 9.076909 1.967876 9.101080 6.410755 9.414072 5.361375 8.411484 8.059465 9.431616 5.033768 4.903699 5.946604 5.992184 5.762556 7.277270 0.000000 8.609807 2.481623 10.824779 4.070460 8.082356 6.652465 7.959134 9.450218 10.283675 0.996210 6.233169 7.155181 6.996178 4.706599 8.056936 6.922843 3.953182 7.516836 9.145652 8.177077 4.409930 8.650896 9.402990 8.057837 2.542465 6.066599 4.950385 9.145422 3.246884 9.117082 1.966238 7.125822 9.911918 8.478275 5.355178 9.109815 10.341571 5.623430 6.838976 5.380908 5.932790 5.177040 4.863381 10.312322 0.000000 0.0879284 0.0523412 0.0437432 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= 340 340 340 340 340 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 23005 NPrTT= 114158 LenC2= 20354 LenP2D= 62339. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 350 RedAO= T EigKep= 2.68D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 339 340 342 342 342 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1633.65940309415 -1633.68676170737 -0.027358613227 -1634.26438118808 -0.577619480707 -1634.18050161786 0.083879570219 -1634.40799934280 -0.227497724936 -1634.43836944469 -0.030370101890 -1634.44476710228 -0.006397657592 -1634.44543292627 -0.000665823995 -1634.44554714768 -0.000114221405 -1634.44555043765 -0.000003289973 -1634.44555247661 -0.000002038960 -1634.44555257857 -0.000000101962 -1634.44555259865 -0.000000020071 -1634.44555260041 -0.000000001763 -1634.44555260081 -0.000000000406 -1634.44555260084 -0.000000000029 -1634.44555260081 0.000000000033 -1634.44555260 17 1.595383792877e+03 -1.033272080859e+04 3.840473871355e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1908558665. IVT= 391040 IEndB= 391040 NGot= 2818572288 MDV= 931635224 LenX= 931635224 LenY= 931512283 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= 61425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.37812556e-01 -7.13082991e-01 2.44263867e+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 38 39 40 41 42 43 44 45 35 35 35 35 16 8 8 8 8 8 6 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 0.004555633 -0.016492210 0.014140751 -0.005277037 -0.018920559 -0.009294790 0.016058691 0.001144063 -0.008751713 -0.016118041 0.002998105 0.010063990 0.004296349 -0.011018885 0.078950371 0.020738980 -0.076787028 -0.009155227 -0.164227652 0.032533045 -0.068124117 0.139328136 0.070331310 -0.093215572 0.019802322 0.005827205 -0.015484561 -0.018650317 0.008933760 0.015868538 -0.002676412 -0.015195706 0.006923786 -0.004178644 -0.004305544 0.004681555 -0.000012553 0.011117856 -0.010137736 -0.001402717 0.018626475 0.015027916 0.005166945 -0.011155115 0.041080133 -0.023780289 0.005656115 0.013996942 0.022304848 -0.000797594 -0.018994277 0.003924110 0.000348483 0.012406313 -0.000896657 0.009903054 -0.002954894 0.005089101 0.006116752 -0.002439921 -0.009576314 0.002693451 -0.001961096 0.000478967 0.002394112 0.003410465 -0.000077439 0.008436141 0.011626248 -0.014598578 0.014238254 -0.007744727 0.015916749 0.016701995 0.002905940 0.009646806 -0.016321819 0.028713833 -0.002672729 -0.011958963 -0.020120150 -0.009495046 0.008349338 -0.003734844 0.009519092 0.007807706 0.000390266 0.013094154 -0.009596602 0.002441623 -0.013985360 -0.009614289 0.001475686 0.000679779 -0.008872307 0.001530810 -0.000500337 0.005784172 -0.004865072 -0.002052916 0.002412958 -0.003716091 0.002686070 0.004736227 0.002486454 0.000548239 -0.000204948 0.005202781 -0.000117168 0.005164784 0.002377964 -0.007385534 -0.002521869 -0.001224230 0.006356989 -0.008903474 0.005726549 -0.007463058 0.007031619 -0.011134839 0.004111200 0.009616365 0.008043926 0.006680130 -0.003428380 0.001992937 -0.005551459 -0.008619478 -0.002179098 0.003775236 -0.015621951 0.014661538 -0.004062270 -0.018566625 -0.010894365 0.164227652 0.026171372 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1634.55709638747 -1634.55720512680 -0.000108739330 -1634.55716301123 0.000042115562 -1634.55720638827 -0.000043377034 -1634.55720794220 -0.000001553932 -1634.55720829495 -0.000000352747 -1634.55720838609 -0.000000091140 -1634.55720838856 -0.000000002476 -1634.55720838870 -0.000000000136 -1634.55720838874 -0.000000000038 -1634.55720838880 -0.000000000060 -1634.55720839 11 1.592281231776e+03 -1.012167016053e+04 3.737402935462e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1908558665. IVT= 391040 IEndB= 391040 NGot= 2818572288 MDV= 931635224 LenX= 931635224 LenY= 931512283 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= 61425 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V -88.325846 -18.823463 -18.820035 -18.814865 -18.799976 -18.798474 -10.025138 -10.013043 -10.008927 -9.989302 -9.988591 -9.987313 -9.981883 -9.979883 -9.976718 -9.966466 -9.961819 -9.959799 -9.958083 -9.957330 -9.956669 -9.953861 -9.953052 -9.941482 -9.933073 -9.918445 -9.905637 -7.916955 -5.936597 -5.935400 -5.934078 -1.012380 -1.009479 -1.005786 -0.944746 -0.910937 -0.840824 -0.834250 -0.830150 -0.793818 -0.790903 -0.775908 -0.760322 -0.749217 -0.745109 -0.722468 -0.715184 -0.710322 -0.704064 -0.674123 -0.646585 -0.644009 -0.630780 -0.606692 -0.593632 -0.582834 -0.572209 -0.563237 -0.544871 -0.528563 -0.522370 -0.501821 -0.491127 -0.476951 -0.472626 -0.466493 -0.459198 -0.449392 -0.438224 -0.433284 -0.430174 -0.417220 -0.415905 -0.409327 -0.408223 -0.393608 -0.392421 -0.390512 -0.386569 -0.383222 -0.380505 -0.379930 -0.378177 -0.371995 -0.369186 -0.357973 -0.356047 -0.349809 -0.346488 -0.331325 -0.330013 -0.319715 -0.315512 -0.311918 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0.379119 0.382709 0.383853 0.385689 0.388511 0.392704 0.395328 0.408312 0.414059 0.417636 0.418300 0.420087 0.423182 0.428739 0.430207 0.436863 0.441872 0.445852 0.450342 0.453519 0.457341 0.466031 0.470397 0.472457 0.476674 0.480845 0.486641 0.497439 0.505768 0.515542 0.523700 0.535310 0.536208 0.543611 0.544350 0.552859 0.554898 0.568113 0.576217 0.578967 0.585456 0.593922 0.600455 0.608799 0.614773 0.622624 0.631543 0.638008 0.644820 0.652337 0.669824 0.687560 0.694187 0.704264 0.713201 0.719188 0.722154 0.728209 0.740568 0.755693 0.760984 0.764095 0.774523 0.789752 0.804817 0.810264 0.836489 0.848114 0.867318 0.884380 0.899076 0.906220 0.918964 0.924089 0.933238 0.949091 0.952763 0.958168 0.978303 0.980939 0.985897 0.990516 1.002856 1.012927 1.015914 1.046745 1.059868 1.072262 1.081803 1.085466 1.095386 1.107625 1.116060 1.125818 1.132502 1.148694 1.191940 1.197046 1.231806 1.238334 1.258677 1.275540 1.309279 1.335779 1.376506 1.383768 1.419227 1.430888 1.454152 1.491022 1.519486 1.736154 1.743136 1.749741 5.049608 5.056309 5.092412 7.368597 7.599667 7.696673 8.430116 8.449071 22.236509 22.326594 22.349006 22.503266 22.532756 22.538116 22.547974 22.559412 22.572018 22.616724 22.630695 22.634133 22.646915 22.656737 22.676202 22.700296 22.714065 22.721001 22.759519 22.792663 22.800080 41.389451 41.409806 41.508341 41.512634 41.539580 191.612579 121.098070 29.115857 29.115880 29.116921 29.118229 29.118376 15.958289 15.955310 15.955253 15.950371 15.955322 15.955483 15.955599 15.952465 15.955677 15.954516 15.954883 15.954605 15.953574 15.955701 15.955506 15.953601 15.954300 15.952371 15.952619 15.954500 15.954515 18.407205 17.469960 17.474247 17.477673 2.556930 2.562136 2.561100 2.495314 2.887607 1.602069 1.446679 1.404466 0.841147 0.851812 1.279954 0.932326 1.762143 1.435379 1.389149 1.326794 1.507129 1.610423 2.075271 1.697191 1.556355 1.750356 1.548577 1.664051 1.777428 1.526260 1.505977 1.689939 1.557188 1.567011 1.567929 1.635372 1.420287 1.471373 1.410354 1.459591 1.778058 1.467477 1.412776 2.327757 1.197859 1.051037 1.266802 1.115427 1.309300 1.277696 1.294351 1.199571 1.304663 1.215605 1.319928 1.409642 1.437752 1.526004 1.493306 1.765011 1.772351 1.591813 1.716308 1.732913 1.373962 1.522481 0.923719 0.981319 1.009691 1.101548 1.140789 1.590432 2.011927 1.292157 1.568063 2.076999 1.094191 1.326811 1.660192 1.542879 1.571697 1.180706 1.205443 1.593712 1.498551 3.349117 1.583346 1.448210 1.537877 1.620934 2.911819 1.462170 1.593143 1.768652 1.788241 1.437093 1.443633 2.711122 0.754632 0.865319 2.461596 0.493301 0.634648 0.414448 0.340414 1.007802 1.178859 0.754232 0.781812 0.508823 0.866825 1.156678 0.860726 1.201562 1.300704 0.966956 1.437338 1.475681 1.213344 1.322097 1.291520 1.378408 1.513454 1.372885 1.795989 1.310051 1.447099 1.778367 1.628512 1.807707 1.295634 1.731388 1.360295 1.331187 1.643053 1.357001 1.319754 1.368216 1.483219 1.405939 1.491095 1.440314 1.345801 1.514624 1.356737 1.463509 1.412264 1.265593 1.539091 1.557783 1.465848 1.595699 1.578230 1.533910 1.740136 1.635655 1.621741 1.771690 1.761907 2.013469 1.638457 1.846318 1.798571 1.976151 1.800370 1.464908 1.862026 1.671312 1.770367 1.798838 1.453160 1.541384 2.458128 1.687189 1.499449 1.577809 1.881380 1.697311 2.184879 2.057711 2.219198 1.940878 1.693355 1.899223 1.968878 1.731217 1.560447 2.097070 1.885911 1.619807 1.588112 2.129303 1.649256 1.467496 1.426958 1.441282 1.250059 1.860912 1.378034 1.886374 1.956182 2.211409 2.033233 2.075172 2.001005 2.210227 2.225292 2.210953 2.593676 2.418623 2.844880 2.909291 2.466955 2.525775 2.371077 2.128423 2.349050 2.296019 2.492453 2.239133 2.500503 2.237497 2.337860 2.232316 2.285763 2.421081 2.360779 2.492161 2.498939 2.317832 2.308257 2.403863 2.449203 2.462121 2.311251 2.475255 2.296560 2.478344 2.549043 2.564122 2.788010 2.561004 2.868182 2.811713 2.794047 2.769594 2.723442 2.859006 2.801380 2.798615 2.765158 2.829333 2.759053 3.046686 2.824028 2.800339 2.844398 2.883574 2.934491 2.986420 2.834415 2.979516 2.929074 2.949263 2.902903 2.966514 2.715824 2.945810 3.013611 2.933933 2.863650 2.908221 3.074155 3.060065 2.893080 2.967359 3.083204 3.010333 3.239671 4.156995 3.298379 3.340227 3.320637 3.085179 4.426164 5.316904 5.133224 5.162411 13.845358 13.872601 13.842807 29.493462 3.680244 3.479451 3.616294 3.625957 57.399989 57.405643 57.405306 57.408812 57.403430 57.400827 57.396849 57.406290 57.409038 57.392585 57.396630 57.395929 57.391184 57.398210 57.398697 57.391166 57.393268 57.395261 57.397057 57.383295 57.388041 105.855132 105.854581 105.844420 105.844298 105.839939 495.409240 1.592281231776D+03 PT24599S 2017-04-14T13:16:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Br Br Br Br S O O O O O C 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 0.067880 0.073732 0.080133 0.068584 1.094464 -0.475263 -0.495212 -0.500914 -0.378845 -0.378827 -0.137845 0.340954 0.387720 0.442412 -0.259709 0.387116 0.434232 -0.351984 -0.237497 -0.321269 -0.307548 -0.260059 -0.216380 -0.716357 -0.741933 -0.899677 -0.895796 -0.511954 -0.558652 0.647829 0.665028 0.270919 0.279867 0.307122 0.281534 0.247105 0.251643 0.279780 0.250303 0.266877 0.318475 0.262358 0.251032 0.344250 0.344370 0.00000 -18.79847 -10.02514 -10.01304 -10.00893 -9.98930 -9.98859 -9.98731 -9.98188 -9.97988 -9.97672 -9.96647 -9.96182 -9.95980 -9.95808 -9.95733 -9.95667 -9.95386 -9.95305 -9.94148 -9.93307 -9.91844 -9.90564 -7.91695 -5.93660 -5.93540 -5.93408 -1.01238 -1.00948 -1.00579 -0.94475 -0.91094 -0.84082 -0.83425 -0.83015 -0.79382 -0.79090 -0.77591 -0.76032 -0.74922 -0.74511 -0.72247 -0.71518 -0.71032 -0.70406 -0.67412 -0.64659 -0.64401 -0.63078 -0.60669 -0.59363 -0.58283 -0.57221 -0.56324 -0.54487 -0.52856 -0.52237 -0.50182 -0.49113 -0.47695 -0.47263 -0.46649 -0.45920 -0.44939 -0.43822 -0.43328 -0.43017 -0.41722 -0.41591 -0.40933 -0.40822 -0.39361 -0.39242 -0.39051 -0.38657 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.21555 0.78893 1.34550 1.14752 1.16288 0.51179 0.36809 0.38098 0.01963 0.01575 0.01570 1.21581 0.78992 1.35094 1.03240 1.27136 0.51625 0.26452 0.47199 0.01945 0.01289 0.01752 1.21491 0.78869 1.11315 1.32516 1.21173 0.31047 0.49342 0.40829 0.01750 0.02521 0.02092 1.21469 0.78956 1.12250 1.30384 1.22449 0.32175 0.46687 0.43164 0.01772 0.02685 0.01919 0.74108 1.22729 0.97874 1.00413 1.14992 0.61665 1.79629 1.79607 1.79751 0.20773 0.21022 0.20886 0.70619 0.67179 0.70944 0.25559 0.54468 0.42168 1.13273 0.85889 0.96733 0.98183 1.33117 0.94454 1.02009 0.49324 0.35916 0.30831 1.13292 0.85881 0.98883 1.01451 0.94944 1.11687 1.17848 0.33770 0.43775 0.44849 1.13290 0.85883 0.98636 1.01613 0.89485 1.14485 1.20710 0.31044 0.45470 0.46700 1.13231 0.85939 0.95050 0.90488 1.08909 1.16565 1.20159 0.33087 0.35993 0.38644 1.13230 0.85939 0.95056 0.90420 1.11259 1.09642 1.24770 0.34829 0.28212 0.44533 1.17449 0.81348 0.72567 0.74739 0.90740 0.87070 0.72533 0.16982 -0.01463 0.02124 1.17437 0.81368 0.75074 0.42561 0.77617 0.89229 0.92047 0.22051 -0.20176 -0.19177 1.17436 0.81380 0.74142 0.46954 0.86882 0.84780 0.86877 -0.06517 -0.08848 0.00706 1.17434 0.81378 0.74513 0.43449 0.87344 0.86832 0.85310 -0.08753 -0.16269 0.13540 1.17437 0.81364 0.74016 0.70115 0.85960 0.95412 0.78131 0.24171 0.02717 0.00267 1.17437 0.81377 0.74843 0.44729 0.88817 0.83735 0.85502 -0.13065 0.03567 0.04637 1.17439 0.81376 0.75372 0.43239 0.88361 0.86652 0.82443 -0.08912 -0.07945 0.04859 1.17436 0.81392 0.75363 0.55765 0.76006 0.95100 0.90881 0.22392 0.12494 0.07129 1.17438 0.81403 0.75633 0.55227 0.75307 0.93496 0.92591 0.21086 0.10650 0.00674 1.17434 0.81389 0.75112 0.55171 0.88829 0.86123 0.87843 -0.03832 0.21567 0.19373 1.17433 0.81388 0.75020 0.54394 0.88693 0.91377 0.83503 -0.01694 0.19312 0.20096 1.17442 0.81408 0.75799 0.54266 0.73672 0.91121 0.95255 0.22899 -0.03778 0.15313 1.17442 0.81414 0.75739 0.55497 0.74845 0.94352 0.90913 0.23144 0.09064 -0.00159 1.17445 0.81387 0.72920 0.78104 0.93140 0.80659 0.80393 0.18036 0.17345 0.15055 1.17445 0.81385 0.72792 0.80086 0.92797 0.76929 0.84669 0.18906 0.09231 0.23610 1.17416 0.81420 0.71823 0.77257 0.90800 0.93407 0.90130 0.19259 0.25206 0.19925 1.17415 0.81421 0.72050 0.76675 0.90740 0.93980 0.89895 0.20089 0.24188 0.18180 1.17442 0.81394 0.72982 0.78041 0.85689 0.86763 0.83127 0.10677 0.18550 0.11926 1.17441 0.81395 0.72889 0.78833 0.84855 0.87977 0.82986 0.12243 0.12592 0.17528 1.17438 0.81391 0.76999 0.28284 0.80304 0.86205 0.88776 -0.00978 -0.02692 -0.08769 1.17438 0.81391 0.77043 0.28383 0.80771 0.87858 0.86503 -0.01160 -0.13046 0.00896 0.51515 0.21176 0.50892 0.21631 0.50494 0.19172 0.51218 0.21627 0.51338 0.24209 0.51248 0.23586 0.50525 0.23072 0.50666 0.23970 0.51408 0.22367 0.51037 0.18542 0.50608 0.24544 0.50595 0.23824 0.47264 0.16890 0.47156 0.16902 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Br Br Br Br S O O O O O C 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 0.027676 0.036932 0.070550 0.060902 0.956134 -0.397294 -0.463799 -0.473161 -0.380655 -0.378912 -0.140891 0.419693 0.362085 0.352224 -0.295899 0.284221 0.371154 -0.339578 -0.235046 -0.290096 -0.295202 -0.233974 -0.222524 -0.544849 -0.578504 -0.866431 -0.846343 -0.465927 -0.487385 0.530434 0.539224 0.273085 0.274777 0.303343 0.271549 0.244530 0.251662 0.264024 0.253640 0.262257 0.304208 0.248478 0.255803 0.358468 0.359418 0.00000 -1.13765608e-01 -6.53894102e-01 2.66489164e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2892 -1.6620 6.7735 6.9804 -249.7391 -202.4533 -227.3350 1.3959 9.7339 21.4824 -23.2300 24.0559 -0.8259 1.3959 9.7339 21.4824 -12.6681 146.8405 94.3155 -16.7567 -22.4360 20.1741 8.2237 10.6008 83.0612 -40.5801 -12274.7256 -6772.7373 -3604.0502 -209.0096 336.8678 -97.8230 531.4398 120.4569 435.2451 -3013.9787 -2558.8044 -1853.1060 86.4382 168.7237 -96.2484 0 -1634.5572084 3.506E-9 4.314E-5 -17.2709415,17.8849617,-0.6140201,1.0378058,7.2369269,15.9716534 C01 [X(C21H14Br4O5S1)] -0.1137656 -0.6538941 2.6648916 @ 0.000007794 -0.000013272 0.000020018 -0.000003673 -0.000019864 0.000000764 0.000000464 0.000009399 0.000000145 0.000000285 -0.000008292 -0.000001246 0.000201127 -0.000012593 -0.000194799 -0.000003308 0.000027225 0.000100071 0.000008825 -0.000021292 0.000017754 -0.000214549 -0.000038284 0.000083231 -0.000013369 0.000017495 -0.000029494 0.000010627 0.000002399 -0.000007333 -0.000048874 0.000067655 -0.000147353 0.000014263 -0.000011554 -0.000012349 0.000034649 -0.000005671 0.000031204 0.000027240 -0.000017961 0.000027422 -0.000003432 0.000014520 0.000172136 -0.000017349 -0.000004583 -0.000000891 -0.000012393 -0.000028485 -0.000010963 0.000007701 -0.000003197 0.000012318 0.000000670 0.000008481 -0.000055785 0.000031520 0.000006905 0.000003500 -0.000026390 -0.000002529 0.000004930 -0.000005499 0.000007138 -0.000006356 -0.000008467 -0.000018189 0.000022859 -0.000011388 0.000043389 -0.000072502 -0.000000298 0.000056744 0.000017930 0.000011845 0.000020052 0.000055184 -0.000021862 -0.000011293 -0.000062693 -0.000022363 0.000026378 -0.000008801 0.000020048 0.000013783 0.000004529 0.000034501 -0.000031190 0.000045494 -0.000000830 -0.000042982 -0.000019951 -0.000017347 -0.000004972 -0.000005035 -0.000008222 -0.000002701 0.000008005 -0.000017515 -0.000005314 -0.000007356 0.000010076 -0.000006951 0.000002327 -0.000005146 -0.000003883 0.000000052 -0.000006144 0.000001518 -0.000001822 0.000008783 -0.000003566 -0.000006599 0.000000738 0.000002963 -0.000019077 -0.000014002 -0.000002756 -0.000027591 0.000007911 0.000001846 0.000020137 0.000029975 0.000011916 0.000006214 0.000006163 -0.000004256 0.000030914 0.000005360 0.000007928 0.000011842 0.000001855 -0.000022108 -0.000000984 683.9027000000004 AuxInfo=1/0/N:26,27,22,23,18,19,20,21,16,17,12,13,14,28,29,15,24,25,30,31,11,3,4,1,2,9,10,7,8,6,5/E:(1,2)(7,8)(9,10)(12,13)(14,15)(17,18)(19,20)(22,23)(24,25)(26,27)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,28.1,29.1/rA:45BrBrBrBrSOO1O1OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;;;s6;s11;s11;s11;s5s12;s13;s14;s12;s15;s13;s14;s18;s19s22;s1s16;s2s17;s16;s17;s3s20;s4s21;s9s24s28;s10s25s29;s18;s19;s20;s21;s22;s23;s26;s26;s26;s27;s27;s27;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000006451 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C21H14Br4O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 683.9027000000004 0 1 AuxInfo=1/0/N:26,27,22,23,18,19,20,21,16,17,12,13,14,28,29,15,24,25,30,31,11,3,4,1,2,9,10,7,8,6,5/E:(1,2)(7,8)(9,10)(12,13)(14,15)(17,18)(19,20)(22,23)(24,25)(26,27)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,28.1,29.1/rA:45BrBrBrBrSOO1O1OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;;;s6;s11;s11;s11;s5s12;s13;s14;s12;s15;s13;s14;s18;s19s22;s1s16;s2s17;s16;s17;s3s20;s4s21;s9s24s28;s10s25s29;s18;s19;s20;s21;s22;s23;s26;s26;s26;s27;s27;s27;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16637.inp" -scrdir="/scratch/" chk=000006451-Freq.chk nprocshared=4 mem=3GB #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 000006451 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 79 79 79 79 32 16 16 16 16 16 12 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 78.9183361 78.9183361 78.9183361 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000348 0.000083 0.079709 0.025825 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.218664e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3157.4287628581 350 792 350 112 112 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 683.9027000000004 AuxInfo=1/0/N:26,27,22,23,18,19,20,21,16,17,12,13,14,28,29,15,24,25,30,31,11,3,4,1,2,9,10,7,8,6,5/E:(1,2)(7,8)(9,10)(12,13)(14,15)(17,18)(19,20)(22,23)(24,25)(26,27)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,28.1,29.1/rA:45BrBrBrBrSOO1O1OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;;;s6;s11;s11;s11;s5s12;s13;s14;s12;s15;s13;s14;s18;s19s22;s1s16;s2s17;s16;s17;s3s20;s4s21;s9s24s28;s10s25s29;s18;s19;s20;s21;s22;s23;s26;s26;s26;s27;s27;s27;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.457389 0.000000 5.774280 9.163360 0.000000 8.926262 5.778227 10.834138 0.000000 8.084975 7.449470 5.765324 6.853457 0.000000 6.694966 5.722056 5.254895 6.183690 1.912624 0.000000 9.439977 7.591218 7.255635 6.636913 1.612115 2.894862 0.000000 8.327984 8.522793 4.842699 8.430944 1.619092 2.878309 2.782340 0.000000 3.117564 8.690787 3.070910 10.556808 7.405776 6.341802 8.930957 7.034878 0.000000 8.489137 3.118066 10.673855 3.074657 7.600338 6.298902 7.458869 9.041980 10.185465 0.000000 5.610413 5.531067 5.414022 5.456188 2.851016 1.498332 3.921342 3.859857 5.808120 5.785364 0.000000 6.201104 6.850249 5.908769 5.432502 2.722800 2.459278 3.817985 3.769636 6.398876 6.536574 1.550832 0.000000 4.274120 5.922551 4.253870 6.646202 3.841640 2.475160 5.177995 4.312694 4.250686 6.674657 1.565106 2.502464 0.000000 5.945822 4.270669 6.708610 4.251984 3.868066 2.383196 4.450245 5.125407 6.738634 4.245057 1.541360 2.594169 2.646577 0.000000 7.411554 7.771633 6.110243 6.115052 1.868402 2.664288 2.914277 2.892171 7.178134 7.420123 2.529026 1.399141 3.515481 3.609376 0.000000 2.958028 5.891990 4.810267 6.765467 5.221727 3.806080 6.506925 5.713543 3.793160 6.641931 2.652593 3.406951 1.431358 3.191470 4.633149 0.000000 5.974117 2.951375 6.925488 4.809632 4.746937 2.982857 5.216725 5.858969 6.815049 3.786147 2.581850 3.929487 3.206373 1.434053 4.878496 3.551079 0.000000 5.923053 7.474129 6.568338 5.354121 4.058610 3.825212 5.076155 4.988983 6.559293 6.817797 2.636011 1.416616 3.153616 3.330823 2.397150 3.527553 4.687936 0.000000 8.296921 9.068477 6.917396 6.690351 2.876830 4.048391 3.607372 3.571813 8.036079 8.426618 3.866755 2.490107 4.719539 4.864830 1.403149 5.705170 6.200283 2.851307 0.000000 4.747395 6.859426 2.910715 7.923645 3.744294 2.728460 5.239724 3.655540 3.695269 7.914172 2.528100 3.240596 1.419378 3.830965 3.802988 2.465156 4.256542 4.037455 4.920549 0.000000 6.775227 4.747138 7.936826 2.912546 4.415158 3.408377 4.690559 5.871740 7.884793 3.694746 2.558626 2.884605 3.797160 1.416156 3.804427 4.174590 2.465164 3.254869 4.799849 5.028512 0.000000 6.959320 8.800186 7.324638 5.961877 4.613539 4.885484 5.512262 5.422508 7.468848 7.874856 3.910799 2.448651 4.429136 4.633338 2.750595 4.811823 6.032095 1.411470 2.447659 5.090377 4.338247 0.000000 8.081407 9.522721 7.492780 6.600522 4.160173 4.984987 4.913197 4.846258 8.162813 8.618355 4.400171 2.853851 5.083873 5.272777 2.398416 5.765485 6.684145 2.464629 1.411973 5.473705 5.006696 1.416842 0.000000 1.980879 6.792466 4.219722 8.142459 6.183384 4.851313 7.587238 6.359828 2.479249 7.869121 3.907011 4.581177 2.424190 4.567376 5.679123 1.420292 4.746728 4.624519 6.662009 2.767819 5.593490 5.755928 6.683305 0.000000 6.758212 1.976581 8.301536 4.226513 5.886785 4.258021 6.085689 7.122162 7.985515 2.479443 3.851631 5.013261 4.540661 2.423662 5.959184 4.658073 1.414630 5.599564 7.199636 5.655379 2.771831 6.883986 7.594097 5.832482 0.000000 3.147981 5.453111 6.326432 5.820352 6.006551 4.566511 7.083407 6.792782 4.997991 5.727236 3.200131 3.801630 2.623661 3.091029 5.183455 1.520100 3.442676 3.565920 6.174531 3.899063 3.674568 4.845199 6.015038 2.522253 4.160665 0.000000 5.723623 3.187122 6.042951 6.322607 4.944839 3.049687 5.584709 5.697545 6.067548 5.014614 3.050610 4.592584 3.126993 2.599483 5.429658 3.543913 1.516639 5.497995 6.822350 3.773126 3.879296 6.866264 7.442435 4.399903 2.537732 3.915271 0.000000 4.215292 7.647092 1.943909 9.108657 5.036502 4.099561 6.561097 4.658674 2.410334 8.954567 3.846501 4.473174 2.462765 5.041199 5.046320 2.866427 5.303756 5.024878 6.019759 1.399337 6.251419 5.988798 6.438613 2.414130 6.654623 4.382910 4.611648 0.000000 7.491942 4.215049 9.154122 1.945711 5.631337 4.573322 5.649207 7.132335 8.916298 2.408235 3.861301 4.281350 4.990532 2.460020 5.145213 5.170073 2.864190 4.519786 6.067447 6.260604 1.401404 5.511872 6.211452 6.552650 2.418153 4.392615 4.378001 7.431852 0.000000 2.888260 7.636916 2.911338 9.239247 6.164797 5.026560 7.665988 5.976467 1.384031 8.962320 4.426778 5.067626 2.867300 5.375953 5.905430 2.514214 5.538724 5.309987 6.848365 2.445467 6.524159 6.319899 7.025727 1.418204 6.758416 3.866219 4.907388 1.416453 7.590777 0.000000 7.495994 2.889800 9.347482 2.913667 6.311922 4.957325 6.321794 7.723890 8.984101 1.382618 4.403831 5.210474 5.324807 2.863139 6.124622 5.397124 2.509661 5.585212 7.197895 6.557135 2.445467 6.717680 7.446555 6.677675 1.422278 4.620775 3.877003 7.635947 1.414846 7.717939 0.000000 5.141387 7.101031 6.755924 5.198815 4.903711 4.292604 5.928746 5.825568 6.247380 6.459259 2.881876 2.182703 3.098872 3.279899 3.399355 3.016252 4.495034 1.093032 3.944092 4.199301 3.210240 2.171990 3.449012 4.110228 5.300626 2.711077 5.340733 5.036308 4.322253 5.033002 5.280434 0.000000 9.269083 9.819526 7.323944 7.437462 3.049480 4.603351 3.507380 3.495758 8.767644 9.200784 4.711829 3.472984 5.580622 5.716846 2.185219 6.664511 6.992233 3.945037 1.093997 5.597879 5.663744 3.449877 2.192243 7.570877 7.989953 7.216672 7.540119 6.671208 6.883284 7.624864 7.996212 5.037847 0.000000 5.839693 7.181623 2.989341 8.112281 2.958690 2.311152 4.458025 2.633230 4.558175 8.197949 2.677586 3.271762 2.176823 4.064097 3.434439 3.453917 4.539232 4.321943 4.544985 1.092892 5.220379 5.244166 5.348539 3.860555 5.950942 4.793195 4.047619 2.149322 6.485069 3.425680 6.830317 4.722711 5.049207 0.000000 7.111740 5.838153 8.077429 2.980380 4.218913 3.654108 4.502122 5.693537 8.135390 4.551815 2.758370 2.453876 4.048215 2.180136 3.238222 4.493719 3.457128 2.600180 3.998830 5.205868 1.091799 3.450755 4.066987 5.893861 3.863373 4.051401 4.770626 6.446736 2.144779 6.775515 3.420999 2.768088 4.882990 5.335019 0.000000 7.068903 9.402282 8.017357 6.248303 5.707365 5.893496 6.582023 6.478737 7.848166 8.306039 4.798264 3.435418 5.164681 5.386980 3.845325 5.289853 6.751184 2.167282 3.436885 5.884672 4.975737 1.094745 2.176526 6.133516 7.503666 5.127296 7.638304 6.644427 6.012388 6.788971 7.236144 2.487313 4.355025 6.157995 4.085204 0.000000 8.935830 10.571107 8.285721 7.294688 5.047951 6.034536 5.674636 5.607796 8.988068 9.520104 5.494209 3.948081 6.137611 6.339409 3.399121 6.769146 7.758535 3.453494 2.174536 6.462476 5.981603 2.184261 1.094273 7.617674 8.627675 6.983450 8.536091 7.349548 7.115039 7.921377 8.401082 4.347561 2.528537 6.311476 4.986559 2.509945 0.000000 3.056218 4.848137 6.791862 6.069146 6.753835 5.133263 7.749245 7.545251 5.222440 5.441028 3.911829 4.750421 3.316573 3.512070 6.117913 2.174520 3.420794 4.624541 7.184045 4.516192 4.141455 5.920375 7.082334 2.863899 3.900830 1.106056 3.760028 4.878812 4.578130 4.220634 4.478817 3.769756 8.208641 5.427764 4.725068 6.185476 8.061438 0.000000 2.904904 6.423904 6.741122 6.234467 6.700459 5.443265 7.830649 7.431084 5.111618 6.442746 4.010584 4.270060 3.371445 4.021838 5.636842 2.170049 4.510124 3.673363 6.437625 4.529636 4.378551 4.750859 6.043401 2.776624 5.139529 1.105681 5.016948 4.837919 5.066793 4.138320 5.426449 2.664951 7.510919 5.466703 4.556498 4.802993 6.911855 1.770655 0.000000 4.241587 5.108034 6.884158 4.748875 5.554057 4.190132 6.455552 6.563567 5.927035 4.913904 2.776134 3.278402 2.787220 2.340396 4.666208 2.195838 2.939909 3.060342 5.651262 4.192841 2.644561 4.364363 5.507473 3.458839 3.543594 1.095827 3.809717 4.963585 3.358733 4.699388 3.769272 2.261214 6.695946 4.909676 3.025788 4.705326 6.488589 1.772065 1.787420 0.000000 5.670354 4.265176 5.077390 6.825546 4.185933 2.331465 5.016658 4.736783 5.503257 5.902145 2.600233 4.124725 2.534720 2.736934 4.814760 3.299218 2.178525 5.167710 6.210463 2.864635 4.129639 6.481111 6.931010 4.069688 3.445433 4.061037 1.096481 3.768593 4.912029 4.316820 4.669415 5.164626 6.867511 3.012949 4.841639 7.325523 8.017190 4.141385 5.115733 4.034225 0.000000 4.979501 3.228330 6.016669 6.840485 5.837507 3.928508 6.611408 6.473647 5.549638 5.338708 3.667791 5.174793 3.319266 3.256566 6.155741 3.314262 2.178433 5.892015 7.523005 3.972895 4.495761 7.294429 8.013890 3.925613 2.953559 3.623010 1.106498 4.518376 4.915845 4.515293 4.305997 5.555633 8.307938 4.481225 5.394428 7.966129 9.104273 3.220415 4.679496 3.781672 1.790770 0.000000 6.698244 2.861645 6.673040 6.723830 5.385128 3.604435 5.783937 6.115521 6.909331 5.081541 3.932710 5.451509 4.153032 3.381176 6.137117 4.639830 2.161294 6.450711 7.534154 4.634498 4.525759 7.787343 8.265770 5.425488 2.749214 4.980760 1.104192 5.446541 4.822996 5.824433 4.116216 6.356973 8.160021 4.740873 5.464310 8.599848 9.352133 4.736393 6.084164 4.821228 1.774238 1.777375 0.000000 2.483008 8.776341 4.066582 10.670266 8.126865 6.963564 9.632346 7.879636 0.995741 10.234402 6.273814 6.863491 4.713264 7.054143 7.767589 3.962535 7.082720 6.870235 8.615205 4.411369 8.133853 7.791062 8.617457 2.545843 8.144896 4.927817 6.409939 3.249326 9.076909 1.967875 9.101080 6.410756 9.414072 5.361375 8.411485 8.059466 9.431617 5.033768 4.903699 5.946604 5.992185 5.762556 7.277270 0.000000 8.609807 2.481624 10.824779 4.070460 8.082356 6.652466 7.959134 9.450218 10.283675 0.996210 6.233170 7.155181 6.996178 4.706599 8.056936 6.922842 3.953183 7.516836 9.145652 8.177078 4.409931 8.650896 9.402990 8.057837 2.542465 6.066599 4.950386 9.145422 3.246884 9.117082 1.966238 7.125822 9.911918 8.478276 5.355178 9.109816 10.341572 5.623430 6.838975 5.380907 5.932790 5.177040 4.863382 10.312322 0.000000 C21H14Br4O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 683.9027000000004 AuxInfo=1/0/N:26,27,22,23,18,19,20,21,16,17,12,13,14,28,29,15,24,25,30,31,11,3,4,1,2,9,10,7,8,6,5/E:(1,2)(7,8)(9,10)(12,13)(14,15)(17,18)(19,20)(22,23)(24,25)(26,27)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,28.1,29.1/rA:45BrBrBrBrSOO1O1OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;;;s6;s11;s11;s11;s5s12;s13;s14;s12;s15;s13;s14;s18;s19s22;s1s16;s2s17;s16;s17;s3s20;s4s21;s9s24s28;s10s25s29;s18;s19;s20;s21;s22;s23;s26;s26;s26;s27;s27;s27;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0879284 0.0523412 0.0437432 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= 23005 NPrTT= 114158 LenC2= 20354 LenP2D= 62339. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 350 RedAO= T EigKep= 2.68D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 340 342 342 342 342 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1633.75645951137 -1633.45253732527 0.303922186101 -1633.78985121805 -0.337313892785 -1633.01175192197 0.778099296082 -1634.50070741574 -1.488955493764 -1634.34563783261 0.155069583124 -1634.36325512295 -0.017617290339 -1634.54818101915 -0.184925896197 -1634.55639202867 -0.008211009525 -1634.55711413481 -0.000722106139 -1634.55721451060 -0.000100375788 -1634.55722027067 -0.000005760069 -1634.55722250816 -0.000002237488 -1634.55722268444 -0.000000176279 -1634.55722272604 -0.000000041600 -1634.55722273970 -0.000000013660 -1634.55722274096 -0.000000001264 -1634.55722274113 -0.000000000171 -1634.55722274118 -0.000000000046 -1634.55722274120 -0.000000000018 -1634.55722274 20 1.592280835587e+03 -1.012166930761e+04 3.737402486427e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 390904 IEndB= 390904 NGot= 402653184 MDV= 402401771 LenX= 402401771 LenY= 402278830 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652380 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.67D-14 1.00D-09 XBig12= 9.13D+02 1.06D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.67D-14 1.00D-09 XBig12= 7.08D+02 5.39D+00. 135 vectors produced by pass 2 Test12= 2.67D-14 1.00D-09 XBig12= 2.38D+00 2.39D-01. 135 vectors produced by pass 3 Test12= 2.67D-14 1.00D-09 XBig12= 5.01D-03 6.49D-03. 120 vectors produced by pass 4 Test12= 2.67D-14 1.00D-09 XBig12= 1.60D-06 1.25D-04. 34 vectors produced by pass 5 Test12= 2.67D-14 1.00D-09 XBig12= 1.65D-10 9.05D-07. 3 vectors produced by pass 6 Test12= 2.67D-14 1.00D-09 XBig12= 2.94D-14 1.99D-08. 1 vectors produced by pass 7 Test12= 2.67D-14 1.00D-09 XBig12= 1.97D-16 1.04D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-14 Solved reduced A of dimension 698 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 353.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 394.094 13.253 373.307 -39.589 1.873 292.461 759.625 36.250 731.254 -110.258 -36.802 584.054 (Enter /mnt/data/applications/G09/g09/l716.exe) PT19362.500S 2017-04-14T14:37:12.000+02:00 -88.32585 -18.82347 -18.82004 -18.81487 -18.79998 -18.79847 -10.02515 -10.01304 -10.00893 -9.98930 -9.98859 -9.98731 -9.98188 -9.97990 -9.97673 -9.96647 -9.96183 -9.95980 -9.95808 -9.95733 -9.95667 -9.95385 -9.95308 -9.94148 -9.93309 -9.91845 -9.90564 -7.91695 -5.93660 -5.93540 -5.93408 -1.01238 -1.00948 -1.00579 -0.94475 -0.91093 -0.84083 -0.83425 -0.83016 -0.79382 -0.79091 -0.77591 -0.76033 -0.74922 -0.74511 -0.72247 -0.71519 -0.71032 -0.70407 -0.67412 -0.64659 -0.64401 -0.63078 -0.60669 -0.59364 -0.58283 -0.57221 -0.56324 -0.54487 -0.52856 -0.52238 -0.50182 -0.49113 -0.47696 -0.47263 -0.46650 -0.45920 -0.44939 -0.43822 -0.43328 -0.43017 -0.41722 -0.41591 -0.40934 -0.40823 -0.39361 -0.39243 -0.39051 -0.38657 -0.38322 -0.38051 -0.37993 -0.37818 -0.37200 -0.36919 -0.35797 -0.35605 -0.34981 -0.34649 -0.33133 -0.33002 -0.31972 -0.31552 -0.31192 -0.31050 -0.29328 -0.29188 -0.29082 -0.28924 -0.28419 -0.27972 -0.27667 -0.27460 -0.27150 -0.26342 -0.26225 -0.25539 -0.25221 -0.23831 -0.23315 -0.22123 -0.21831 -0.14157 -0.10089 -0.09647 -0.08793 -0.08516 -0.08464 -0.07353 -0.06727 -0.06474 -0.05639 -0.04694 -0.04106 -0.01096 0.00169 0.00389 0.00976 0.02057 0.02582 0.03198 0.03737 0.04130 0.04225 0.04742 0.04998 0.05388 0.05669 0.06031 0.06519 0.06859 0.07109 0.07401 0.08046 0.08102 0.09530 0.10572 0.10795 0.11197 0.11758 0.12018 0.12574 0.13228 0.14143 0.14572 0.14606 0.15967 0.16358 0.16881 0.17419 0.17669 0.17937 0.18400 0.19157 0.19581 0.21124 0.21251 0.21570 0.21921 0.22176 0.23148 0.23368 0.24434 0.24751 0.25294 0.25788 0.26523 0.26872 0.27463 0.28240 0.28908 0.29837 0.30487 0.31005 0.31956 0.32143 0.32381 0.32534 0.33116 0.33247 0.33680 0.34166 0.34496 0.35172 0.35541 0.35831 0.36138 0.36637 0.37111 0.37307 0.37622 0.37910 0.38266 0.38385 0.38571 0.38850 0.39270 0.39533 0.40828 0.41406 0.41761 0.41832 0.42008 0.42319 0.42874 0.43022 0.43689 0.44188 0.44586 0.45033 0.45350 0.45735 0.46606 0.47043 0.47246 0.47672 0.48090 0.48665 0.49746 0.50576 0.51552 0.52369 0.53529 0.53619 0.54361 0.54433 0.55286 0.55490 0.56812 0.57623 0.57896 0.58547 0.59393 0.60046 0.60882 0.61478 0.62261 0.63154 0.63802 0.64484 0.65234 0.66983 0.68758 0.69419 0.70427 0.71320 0.71918 0.72216 0.72823 0.74056 0.75570 0.76097 0.76412 0.77452 0.78976 0.80482 0.81022 0.83647 0.84811 0.86731 0.88438 0.89909 0.90622 0.91899 0.92409 0.93323 0.94909 0.95277 0.95816 0.97831 0.98092 0.98592 0.99052 1.00283 1.01291 1.01590 1.04673 1.05984 1.07226 1.08180 1.08548 1.09539 1.10761 1.11605 1.12582 1.13249 1.14871 1.19196 1.19705 1.23180 1.23833 1.25866 1.27555 1.30926 1.33576 1.37651 1.38378 1.41926 1.43085 1.45414 1.49104 1.51952 1.73613 1.74313 1.74974 5.04960 5.05629 5.09242 7.36859 7.59966 7.69666 8.43010 8.44905 22.23651 22.32659 22.34900 22.50326 22.53275 22.53811 22.54797 22.55941 22.57201 22.61672 22.63069 22.63413 22.64691 22.65673 22.67619 22.70029 22.71406 22.72099 22.75951 22.79266 22.80007 41.38945 41.40981 41.50833 41.51263 41.53957 191.61258 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Br Br Br Br S O O O O O C 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 0.027641 0.036891 0.070531 0.060910 0.956254 -0.397138 -0.463790 -0.473243 -0.380670 -0.378864 -0.141593 0.419859 0.362135 0.352569 -0.295986 0.284242 0.371296 -0.339346 -0.235135 -0.290199 -0.295496 -0.233910 -0.222537 -0.544833 -0.578307 -0.866407 -0.846280 -0.465947 -0.487392 0.530462 0.539171 0.273043 0.274752 0.303367 0.271539 0.244522 0.251668 0.264030 0.253636 0.262247 0.304211 0.248435 0.255754 0.358474 0.359435 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Br Br Br Br S O O O O O C C C C C C C C C C C C C C C C C C C C C 0.027641 0.036891 0.070531 0.060910 0.956254 -0.397138 -0.463790 -0.473243 -0.022196 -0.019429 -0.141593 0.419859 0.362135 0.352569 -0.295986 0.284242 0.371296 -0.066303 0.039617 0.013169 -0.023957 0.010611 0.029131 -0.544833 -0.578307 -0.086494 -0.037879 -0.465947 -0.487392 0.530462 0.539171 0.00000 -2.98957934e-01 -9.84425340e-01 2.54617227e+00 3.94093565e+02 1.32534664e+01 3.73307106e+02 -3.95886515e+01 1.87322456e+00 2.92461301e+02 -3.1596 0.0009 0.0011 0.0016 1.9563 5.6263 13.3074 18.1984 21.9138 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1266 18.1919 21.9040 23.6691 39.9991 49.6811 80.1696 81.2879 93.3754 94.2031 99.9600 103.4446 113.5915 124.9617 128.9596 133.5213 143.9145 166.2475 178.0895 183.2911 199.7467 211.0026 217.1044 251.2280 261.3829 261.9538 265.1548 270.9173 279.2939 281.6202 291.5179 308.0704 310.9335 324.4795 371.6149 387.1696 391.3599 395.5801 415.8728 445.1735 453.8182 456.1076 465.5558 492.8228 499.7920 504.0621 521.0614 524.6799 567.9130 577.4823 604.9012 611.2422 616.3348 631.9785 649.4003 661.3727 673.7775 695.4385 723.2407 733.1453 735.5028 745.3567 752.1545 768.4711 844.3649 862.9002 878.7869 895.9057 905.7232 916.4602 926.2264 960.5067 965.8188 976.9731 984.8093 1001.9282 1007.9802 1022.4131 1031.0129 1035.8735 1040.0745 1041.3640 1103.0875 1123.4280 1134.0072 1153.3108 1157.0049 1178.5778 1194.1655 1222.8427 1237.6932 1271.6014 1305.4526 1310.0556 1352.1617 1355.6570 1359.0410 1366.1719 1385.4821 1402.2265 1405.8052 1425.2630 1440.7812 1447.4776 1454.8833 1459.3555 1476.3061 1484.3485 1484.9951 1552.8687 1555.3893 1572.5640 1579.8272 1582.5781 1609.2415 2988.1288 2990.4000 3054.5724 3066.0346 3142.7444 3144.6426 3147.9663 3159.7948 3168.4625 3172.7160 3174.5919 3182.3905 3460.3871 3467.5850 16.3221 32.3530 16.6902 15.6224 7.1344 7.4923 6.6562 9.5172 10.1583 8.7652 3.7499 1.5101 8.9118 2.9328 10.9543 10.8858 4.7284 8.5527 11.5891 7.4631 8.4438 3.6046 2.0316 10.1969 6.8287 7.4341 8.2710 7.4675 4.9464 4.1852 6.0955 5.2231 6.2576 4.1010 5.3999 4.1800 4.8340 5.1117 8.5729 8.1205 1.6121 1.9265 1.1236 6.3355 6.5710 5.9666 5.2113 4.9775 5.4060 5.0720 5.6980 6.8874 6.9382 6.7263 6.7097 8.0332 8.5805 7.5303 5.6224 5.6553 4.6877 7.1554 7.1548 1.2773 14.8510 1.9965 1.9835 2.2004 1.8198 4.3136 2.2255 1.4448 14.0099 3.4875 4.8646 1.3546 7.6348 2.2563 2.0079 1.6973 1.6942 1.6182 5.3117 3.6437 1.7983 1.6312 1.6685 1.1907 2.7471 2.2522 1.9633 1.4471 2.3838 2.2647 6.1027 5.6814 6.9263 7.0039 7.3754 1.2198 1.2132 2.2398 1.9182 2.4978 2.2174 1.5243 1.2629 1.1107 1.1119 5.9644 6.0685 6.1069 8.2976 8.3885 7.7346 1.0423 1.0424 1.0970 1.0957 1.0951 1.0932 1.0869 1.0907 1.0916 1.0937 1.0924 1.0997 1.0645 1.0646 0.0017 0.0063 0.0047 0.0052 0.0067 0.0109 0.0252 0.0371 0.0522 0.0458 0.0221 0.0095 0.0677 0.0270 0.1073 0.1143 0.0577 0.1393 0.2166 0.1477 0.1985 0.0946 0.0564 0.3792 0.2749 0.3006 0.3426 0.3229 0.2273 0.1956 0.3052 0.2921 0.3564 0.2544 0.4394 0.3692 0.4362 0.4713 0.8736 0.9482 0.1956 0.2361 0.1435 0.9066 0.9671 0.8932 0.8336 0.8073 1.0273 0.9966 1.2284 1.5161 1.5528 1.5828 1.6672 2.0703 2.2951 2.1457 1.7328 1.7910 1.4941 2.3421 2.3848 0.4444 6.2383 0.8759 0.9025 1.0406 0.8796 2.1346 1.1249 0.7853 7.6998 1.9612 2.7797 0.8012 4.5704 1.3896 1.2575 1.0730 1.0798 1.0339 3.8080 2.7094 1.3625 1.2784 1.3159 0.9745 2.3081 1.9843 1.7720 1.3786 2.3936 2.2900 6.5740 6.1518 7.5373 7.7020 8.3413 1.4131 1.4126 2.6807 2.3461 3.0834 2.7653 1.9126 1.6217 1.4418 1.4446 8.4739 8.6498 8.8979 12.2017 12.3784 11.8013 5.4833 5.4919 6.0304 6.0685 6.3727 6.3691 6.3458 6.4159 6.4567 6.4865 6.4865 6.5621 7.5103 7.5418 0.4541 0.0663 0.6253 0.1969 1.5226 1.8507 0.1646 0.0540 0.1378 0.2650 0.1775 0.7532 0.1080 1.4710 0.1689 0.2970 0.7483 0.3658 0.4095 1.4362 0.1408 8.6722 5.9929 3.1529 11.1319 1.6554 0.5224 2.9348 0.8048 3.2246 2.8322 4.8490 2.0257 4.2771 0.6909 1.2486 1.9838 3.6801 17.2014 25.4684 81.5589 55.3273 125.3553 1.4694 37.7964 43.4841 6.4272 8.3079 43.5173 24.4884 17.5557 86.3202 25.7586 0.6096 1.9249 5.3538 30.4557 3.9980 2.6298 6.8336 15.7346 36.1662 40.1906 57.3795 180.5993 3.1754 10.2391 6.8301 2.4584 9.7225 7.4920 3.5576 68.2140 12.0669 10.3256 0.5878 0.3504 33.3405 7.4284 26.4487 7.8269 14.4246 20.0497 1.8246 13.9417 97.9966 508.2874 8.3447 14.2734 19.0795 166.1375 6.1401 6.6663 10.8817 21.3595 9.4558 116.2237 55.5174 15.3563 16.7421 10.2217 9.9497 40.0536 47.1428 13.9304 93.5248 31.7913 33.1038 24.4933 22.4165 5.3695 2.0821 12.9041 19.4565 1.4935 9.5999 9.5351 9.5387 10.3808 4.4476 6.3054 1.6516 2.5786 9.9926 2.2654 2.4185 8.9724 91.0025 73.7381 35 35 35 35 16 8 8 8 8 8 6 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 -0.02 -0.10 -0.06 -0.06 0.07 -0.04 0.10 0.05 0.18 0.08 0.03 0.07 -0.20 -0.04 -0.11 0.11 -0.08 -0.04 -0.35 -0.24 -0.05 -0.29 0.16 -0.21 0.03 -0.03 0.07 0.00 0.07 0.02 0.05 -0.03 -0.02 0.05 0.00 -0.06 0.04 -0.03 0.01 0.04 -0.01 0.00 -0.09 0.00 -0.10 0.02 -0.05 -0.02 0.01 0.00 -0.01 0.14 0.02 -0.05 -0.13 0.03 -0.13 0.06 0.00 0.06 0.06 0.00 0.02 0.11 0.05 -0.08 -0.03 0.05 -0.12 0.02 -0.05 0.00 -0.01 0.03 -0.01 0.00 -0.06 -0.05 -0.01 -0.01 -0.02 0.06 0.00 0.09 0.05 0.02 0.03 0.04 -0.03 0.05 0.01 0.04 0.01 0.25 0.02 -0.03 -0.23 0.03 -0.16 0.07 0.01 0.08 0.09 -0.02 0.04 0.18 0.07 -0.08 -0.05 0.07 -0.15 -0.05 -0.03 -0.12 0.00 -0.15 -0.06 0.03 -0.02 0.00 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