Gaussian 09 GINC-KIMIK2026 CBGUSER 000101525 EM64L-G09RevD.01 27-Jul-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 456.24171279999985 0 1 AuxInfo=1/0/N:29,22,21,20,19,28,18,17,26,27,23,30,31,25,24,2,3,4,5,15,16,14,13,9,10,6,7,8,11,12,1/E:(9,10)(12,13)(16,17,18,19)(20,21)(26,27)(29,30)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,20.2,21.2,24.1,25.1,26.1,27.1/rA:43SFFFFO1O1OO1O1OONNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s1;s1;;;;;;s1;;;;s1;s17;s17;s18;s19;s20s21;s8s9s18;s10s13s14;s14s15s16;s11s15;s12s16;s26s27;s8;s2s3s11;s4s5s12;s19;s13;s20;s21;s22;s14;s28;s29;s29;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29499.inp" -scrdir="/scratch/" chk=000101525.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000101525 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 32 19 19 19 19 16 16 16 16 16 16 16 14 14 14 14 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 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 1 1 1 1 0 0 0 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 3 4 5 8 8 9 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 26 27 28 29 29 29 30 31 6 7 13 17 30 30 31 31 23 29 23 24 26 30 27 31 24 33 24 25 37 25 26 25 27 18 19 20 23 21 32 22 34 22 35 36 28 28 38 39 40 41 42 43 1.4554 1.4551 1.7132 1.7508 1.358 1.3557 1.3581 1.3556 1.3673 1.4317 1.2367 1.2251 1.3697 1.4187 1.3697 1.4186 1.4346 1.0278 1.3842 1.4141 1.0163 1.3466 1.3492 1.3467 1.3492 1.395 1.395 1.3949 1.4569 1.3948 1.0859 1.395 1.087 1.3947 1.0861 1.0861 1.3799 1.3801 1.0827 1.0931 1.0939 1.094 1.0955 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 13 23 26 27 1 1 24 24 24 25 25 25 1 1 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 8 8 9 10 10 13 14 14 15 11 11 15 12 12 16 26 26 27 8 8 8 39 39 40 2 2 2 3 3 11 4 4 4 5 5 12 1 1 1 1 1 1 8 11 12 13 13 13 14 14 14 15 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 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 7 13 17 13 17 17 29 30 31 24 33 33 25 37 37 26 27 18 19 19 20 23 23 21 32 32 22 34 34 22 35 35 21 36 36 9 18 18 13 14 14 15 16 16 15 28 28 16 28 28 27 38 38 39 40 41 40 41 41 3 11 42 11 42 42 5 12 43 12 43 43 119.784 108.9191 108.7726 108.8285 107.4245 101.5783 116.7603 117.0649 117.0623 125.2616 116.7307 117.5785 128.0043 117.379 114.6166 114.9695 114.9518 121.3656 118.6392 119.9951 119.9977 121.5833 118.419 120.0057 121.8219 118.1724 119.996 120.7071 119.2969 119.9999 120.0228 119.9773 120.0056 120.0022 119.9922 124.1856 111.4684 124.346 121.6161 126.8978 111.486 116.5345 116.5233 126.9423 117.0679 119.1863 123.7458 117.0618 119.1815 123.7567 115.6339 122.1859 122.1802 108.0989 110.1024 110.1964 108.8858 108.7629 110.7315 106.5181 107.2477 109.2144 109.2603 111.054 113.2565 106.5247 107.2494 109.1886 109.2684 111.0615 113.2584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 17 17 6 6 7 7 13 13 29 29 23 23 23 30 30 26 26 26 31 31 27 27 27 1 1 33 33 25 25 37 37 24 24 37 37 26 26 25 25 27 27 25 25 1 1 19 19 1 1 18 18 17 17 23 23 17 17 20 20 17 17 32 32 18 18 34 34 19 19 35 35 11 11 15 15 12 12 16 16 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 11 11 11 11 11 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 27 27 27 27 13 13 13 13 13 13 17 17 17 17 17 17 23 23 29 29 29 26 26 30 30 30 27 27 31 31 31 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 25 25 27 27 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 22 22 22 22 28 28 28 28 28 28 28 28 24 33 24 33 24 33 18 19 18 19 18 19 9 18 39 40 41 15 28 2 3 42 16 28 4 5 43 10 14 10 14 10 13 10 13 15 16 15 16 14 16 11 28 14 15 12 28 20 23 20 23 21 32 21 32 22 34 22 34 8 9 8 9 22 35 22 35 21 36 21 36 20 36 20 36 27 38 27 38 26 38 26 38 -54.6735 133.0561 173.1315 0.8611 60.002 -112.2684 179.7822 -0.2368 -49.1806 130.8004 64.9981 -115.0208 -0.0062 -179.9421 -178.5437 62.6245 -59.8065 0.0095 -179.9972 -179.9828 -64.9057 59.453 -0.0227 179.9951 -179.9915 -64.9017 59.4742 3.1569 -176.7116 175.368 -4.5005 -0.0102 179.8497 -179.9285 -0.0686 0.0087 179.9875 179.9289 -0.0923 179.9911 0.0149 179.997 0.004 -179.992 -0.0157 -179.9834 -0.0022 179.9697 -0.0291 -0.011 179.9902 -179.9682 0.0635 0.0131 -179.9552 0.0035 179.9926 -179.9977 -0.0086 -90.0558 90.0084 89.9454 -89.9904 -0.0076 -179.9806 179.9619 -0.0112 0.002 179.9831 -179.9872 -0.0061 0.0001 -179.9811 179.9731 -0.008 179.9881 -0.003 -0.0191 179.9898 179.999 -0.0099 0.0181 -179.9908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 258 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 43 43 43 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= 120002 LenC2= 17727 LenP2D= 53093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 6.36D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Using GEDIIS/GDIIS optimizer. local minimum Step number 64 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00153 0.00280 0.00302 0.00529 0.00719 0.00861 0.01262 0.01373 0.01475 0.01725 0.01753 0.01938 0.02063 0.02072 0.02123 0.02155 0.02157 0.02160 0.02167 0.02194 0.02272 0.02321 0.02354 0.02386 0.02415 0.02572 0.03020 0.04352 0.05039 0.05225 0.06358 0.10017 0.10145 0.10462 0.10742 0.10891 0.11009 0.12057 0.13378 0.13772 0.14538 0.15103 0.15392 0.15595 0.15813 0.15938 0.15977 0.15995 0.16002 0.16010 0.16078 0.16276 0.16642 0.19065 0.19794 0.20414 0.22004 0.22048 0.22286 0.22937 0.23012 0.23228 0.23594 0.24014 0.24163 0.24420 0.24715 0.24895 0.24971 0.25053 0.25178 0.25207 0.25499 0.25804 0.26323 0.27160 0.28238 0.32267 0.34069 0.34132 0.34377 0.34398 0.34530 0.35125 0.35233 0.35266 0.35307 0.35701 0.36135 0.36516 0.37428 0.40064 0.40273 0.41811 0.42237 0.42782 0.43224 0.44032 0.44936 0.44999 0.45810 0.45918 0.46345 0.46560 0.47034 0.47489 0.47683 0.49969 0.50548 0.51701 0.52129 0.52492 0.52986 0.53705 0.55134 0.56755 0.59673 0.65268 0.72269 0.78549 0.87577 0.92365 RFO step: Lambda=-1.92994561D-07. 1 2 3 0.00182833 0.00000125 0.00000000 0.00000064 0.00000026 0.00000026 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 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 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 3.04756 3.05656 3.51042 3.62455 2.66105 2.68562 2.69026 2.65669 2.63583 2.81087 2.36241 2.36658 2.64099 2.70995 2.64557 2.69564 2.64794 1.93801 2.69913 2.63142 1.93372 2.56195 2.55440 2.59201 2.55881 2.67016 2.65011 2.68516 2.83303 2.67053 2.06732 2.66427 2.06837 2.67037 2.06785 2.06837 2.66158 2.66365 2.05698 2.07868 2.08078 2.08347 2.07967 2.07844 2.09221 1.87168 1.87527 1.80704 1.96519 1.83197 2.02621 2.05046 2.06213 2.10988 1.95289 2.15067 2.20881 2.06508 2.00168 2.02963 2.01823 2.14807 1.97283 2.15864 2.03640 2.21399 2.03273 2.06445 2.09164 2.12704 2.11262 2.05646 2.11411 2.09341 2.08584 2.10389 2.10031 2.08767 2.09521 2.16156 1.95618 2.16377 2.17484 2.18999 1.91770 2.08876 2.00563 2.18843 2.06188 2.05125 2.17006 2.07443 2.03547 2.17324 1.98610 2.15074 2.14633 1.84790 1.92283 1.87779 1.93863 1.94448 1.92957 1.86646 1.84676 1.94946 1.89540 1.91255 1.98810 1.86922 1.90969 1.90283 1.84402 1.94147 1.99222 -0.88500 2.63714 -3.11330 0.40884 1.10589 -1.65515 -2.86388 0.18898 -0.52282 2.53004 1.43093 -1.79940 -0.20951 2.99221 2.62977 0.53219 -1.57247 0.01432 -3.12954 2.55072 -1.73394 0.40253 0.00826 3.14010 1.57559 -2.70056 -0.56182 -0.15524 2.94932 2.56171 -0.61692 -0.36651 2.81251 2.63526 -0.46890 -0.23799 2.93108 3.03904 -0.07508 3.13437 -0.03778 -3.11320 0.03082 3.12721 0.01490 -3.13502 0.01715 3.01648 -0.11221 -0.02695 3.12755 -3.05110 0.07994 0.00113 3.13217 0.03179 -3.11034 -3.12133 0.01971 -0.64566 2.55615 2.50881 -0.57256 0.02056 -3.13200 -3.11025 0.02038 -0.01163 3.13131 3.13052 -0.00972 -0.01550 3.12473 3.13717 -0.00578 3.14096 -0.00724 -0.00305 3.13194 3.12955 -0.00546 -0.02241 3.12576 -0.00012 0.00023 0.00007 0.00000 0.00003 0.00007 -0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00003 0.00002 0.00000 -0.00001 0.00010 0.00004 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00002 -0.00004 -0.00002 0.00009 0.00002 0.00006 0.00001 -0.00004 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 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0.00066 0.00084 0.00161 0.00179 0.00143 0.00142 0.00051 0.00050 -0.00011 -0.00010 -0.00026 -0.00027 0.00032 0.00031 -0.00007 -0.00018 -0.00014 -0.00011 -0.00006 -0.00003 0.00009 0.00025 0.00001 0.00017 0.00005 -0.00002 0.00003 -0.00004 -0.00037 -0.00022 -0.00034 -0.00019 0.00004 0.00005 -0.00013 -0.00012 -0.00001 0.00004 0.00007 0.00012 -0.00004 -0.00009 -0.00005 -0.00010 0.00037 0.00020 0.00037 0.00021 -0.00024 -0.00008 -0.00014 0.00003 3.04735 3.05702 3.51065 3.62466 2.66115 2.68582 2.69025 2.65657 2.63595 2.81090 2.36241 2.36655 2.64100 2.70988 2.64555 2.69599 2.64805 1.93802 2.69901 2.63146 1.93372 2.56189 2.55443 2.59209 2.55881 2.67013 2.65009 2.68513 2.83301 2.67051 2.06730 2.66426 2.06837 2.67035 2.06785 2.06836 2.66153 2.66371 2.05697 2.07865 2.08077 2.08348 2.07964 2.07842 2.09242 1.87156 1.87508 1.80673 1.96506 1.83260 2.02628 2.05060 2.06212 2.10958 1.95274 2.15078 2.20913 2.06499 2.00155 2.02967 2.01823 2.14804 1.97287 2.15862 2.03646 2.21397 2.03269 2.06442 2.09164 2.12707 2.11256 2.05647 2.11416 2.09345 2.08582 2.10386 2.10031 2.08768 2.09520 2.16158 1.95604 2.16388 2.17474 2.19009 1.91770 2.08895 2.00547 2.18840 2.06189 2.05125 2.17004 2.07449 2.03543 2.17322 1.98611 2.15071 2.14634 1.84790 1.92279 1.87786 1.93874 1.94454 1.92937 1.86640 1.84687 1.94944 1.89526 1.91257 1.98818 1.86929 1.90979 1.90291 1.84400 1.94148 1.99200 -0.88593 2.63705 -3.11422 0.40876 1.10499 -1.65522 -2.86390 0.18888 -0.52283 2.52996 1.43084 -1.79956 -0.20884 2.99302 2.62972 0.53202 -1.57242 0.01419 -3.12965 2.55022 -1.73451 0.40194 0.00900 3.14095 1.57415 -2.70188 -0.56329 -0.15510 2.94929 2.56085 -0.61795 -0.36585 2.81335 2.63688 -0.46711 -0.23656 2.93250 3.03955 -0.07458 3.13427 -0.03788 -3.11346 0.03056 3.12754 0.01521 -3.13509 0.01697 3.01634 -0.11232 -0.02701 3.12751 -3.05101 0.08018 0.00115 3.13235 0.03185 -3.11036 -3.12130 0.01967 -0.64603 2.55593 2.50847 -0.57275 0.02060 -3.13195 -3.11038 0.02026 -0.01164 3.13135 3.13059 -0.00960 -0.01554 3.12464 3.13712 -0.00588 3.14133 -0.00704 -0.00267 3.13215 3.12930 -0.00554 -0.02255 3.12580 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000231 0.000025 0.006700 0.001828 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.388924e-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 1 1 1 1 2 3 4 5 8 8 9 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 26 27 28 29 29 29 30 31 6 7 13 17 30 30 31 31 23 29 23 24 26 30 27 31 24 33 24 25 37 25 26 25 27 18 19 20 23 21 32 22 34 22 35 36 28 28 38 39 40 41 42 43 1.6127 1.6175 1.8576 1.918 1.4082 1.4212 1.4236 1.4059 1.3948 1.4875 1.2501 1.2523 1.3976 1.434 1.4 1.4265 1.4012 1.0255 1.4283 1.3925 1.0233 1.3557 1.3517 1.3716 1.3541 1.413 1.4024 1.4209 1.4992 1.4132 1.094 1.4099 1.0945 1.4131 1.0943 1.0945 1.4084 1.4095 1.0885 1.1 1.1011 1.1025 1.1005 1.0999 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 6 6 6 7 7 13 23 26 27 1 1 24 24 24 25 25 25 1 1 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 8 8 9 10 10 13 14 14 15 11 11 15 12 12 16 26 26 27 8 8 8 39 39 40 2 2 2 3 3 11 4 4 4 5 5 12 1 1 1 1 1 1 8 11 12 13 13 13 14 14 14 15 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 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 7 13 17 13 17 17 29 30 31 24 33 33 25 37 37 26 27 18 19 19 20 23 23 21 32 32 22 34 34 22 35 35 21 36 36 9 18 18 13 14 14 15 16 16 15 28 28 16 28 28 27 38 38 39 40 41 40 41 41 3 11 42 11 42 42 5 12 43 12 43 43 119.8749 107.2396 107.4449 103.536 112.597 104.9641 116.0934 117.483 118.1516 120.8872 111.8925 123.2241 126.5556 118.3204 114.6881 116.2891 115.6358 123.0752 113.0346 123.6811 116.6769 126.8524 116.4668 118.2845 119.842 121.8707 121.044 117.8263 121.1297 119.9435 119.5096 120.5439 120.3388 119.6145 120.0466 123.8481 112.0808 123.975 124.6093 125.4771 109.8763 119.6772 114.9144 125.3875 118.1368 117.5279 124.3352 118.8563 116.6236 124.5175 113.7949 123.2284 122.9755 105.8771 110.1698 107.5894 111.0752 111.4107 110.556 106.9401 105.8115 111.696 108.5983 109.5812 113.9097 107.0982 109.4174 109.0243 105.6546 111.2383 114.1456 -DE/DX = 0.0|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 17 17 6 6 7 7 13 13 29 29 23 23 23 30 30 26 26 26 31 31 27 27 27 1 1 33 33 25 25 37 37 24 24 37 37 26 26 25 25 27 27 25 25 1 1 19 19 1 1 18 18 17 17 23 23 17 17 20 20 17 17 32 32 18 18 34 34 19 19 35 35 11 11 15 15 12 12 16 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 11 11 11 11 11 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 27 27 27 13 13 13 13 13 13 17 17 17 17 17 17 23 23 29 29 29 26 26 30 30 30 27 27 31 31 31 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 25 25 27 27 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 22 22 22 22 28 28 28 28 28 28 28 24 33 24 33 24 33 18 19 18 19 18 19 9 18 39 40 41 15 28 2 3 42 16 28 4 5 43 10 14 10 14 10 13 10 13 15 16 15 16 14 16 11 28 14 15 12 28 20 23 20 23 21 32 21 32 22 34 22 34 8 9 8 9 22 35 22 35 21 36 21 36 20 36 20 36 27 38 27 38 26 38 26 -50.7068 151.0971 -178.3791 23.4248 63.3628 -94.8333 -164.0882 10.8277 -29.9552 144.9607 81.9862 -103.0979 -12.0041 171.4409 150.6747 30.4921 -90.0957 0.8202 -179.3093 146.1452 -99.3474 23.0635 0.4734 179.9147 90.2749 -154.7305 -32.19 -8.8947 168.9834 146.7753 -35.3466 -20.9994 161.1452 150.9895 -26.8659 -13.6358 167.9383 174.1243 -4.3016 179.5865 -2.1647 -178.373 1.7661 179.1759 0.8535 -179.6235 0.9826 172.8316 -6.429 -1.5442 179.1952 -174.8153 4.5801 0.0649 179.4603 1.8216 -178.2096 -178.8393 1.1294 -36.9936 146.4566 143.7445 -32.8053 1.178 -179.4501 -178.2045 1.1674 -0.6664 179.411 179.3659 -0.5567 -0.8883 179.0339 179.7463 -0.3314 179.9637 -0.4146 -0.1746 179.4471 179.3097 -0.313 -1.2841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 456.24171279999985 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2.419559 5.348259 5.999862 5.975364 7.163697 7.126826 7.655615 5.980747 2.115172 2.043633 4.341898 3.766750 4.637873 5.268339 5.869674 4.549155 5.815020 2.480794 7.849103 7.790080 8.642705 0.000000 9.043254 4.756631 4.765890 4.741998 4.721676 9.268023 10.160749 9.152081 11.092855 6.254869 2.671171 2.651060 7.434423 5.227501 3.430119 3.432917 9.188251 9.690030 9.211628 10.222304 9.748041 10.245351 10.024875 6.213531 3.835835 2.201996 2.200421 1.088509 9.820441 4.097993 4.072767 9.044162 7.629195 10.798612 9.979358 10.835973 5.705654 0.000000 4.583792 9.650128 7.971716 7.602997 9.505136 6.119967 4.028960 2.077914 3.723051 5.799785 8.462647 8.358438 3.869562 4.930526 6.494580 6.437340 4.963517 4.463282 6.296723 5.567770 7.097114 6.784875 3.281551 4.819559 5.881869 7.586505 7.525092 8.131158 1.099991 8.302508 8.164091 6.855740 2.916859 5.641081 8.143405 7.659455 4.708093 9.100926 0.000000 5.002600 10.476267 8.708355 9.379158 11.290754 6.605463 4.227199 2.134101 2.380473 6.718381 9.586040 10.046240 4.910485 6.376449 7.769150 8.069058 4.943362 4.037754 6.311017 4.911755 6.880016 6.281779 2.561157 5.953676 7.353196 8.886286 9.129390 9.590562 1.101099 9.203193 9.935039 7.063596 4.138723 4.711719 7.970872 7.040119 6.293141 10.546601 1.814794 0.000000 3.994022 10.575371 9.081196 8.935828 10.668565 5.491793 2.883762 2.102198 3.218725 6.145677 9.613368 9.633381 3.981466 5.699732 7.526830 7.543500 4.602312 4.169253 5.996040 5.388916 6.883365 6.624081 2.933094 5.255274 6.887315 8.750770 8.755405 9.392859 1.102525 9.303961 9.359532 6.522889 3.196822 5.519667 7.949017 7.550030 5.433174 10.421238 1.819611 1.811214 0.000000 6.123223 2.083233 2.068620 7.718273 8.263593 6.236154 7.579166 6.733699 8.178552 3.192111 2.132340 6.144419 5.235103 4.188282 2.305914 4.700330 5.589979 6.202641 5.176801 6.415088 5.418966 6.051394 7.074894 3.971364 3.583708 2.574841 4.793876 3.964177 7.947243 1.100513 7.162199 5.079020 5.825139 7.154656 5.485487 6.562436 5.198619 4.584758 7.712653 8.592994 8.557332 0.000000 8.045184 8.244415 7.913464 2.063303 2.075188 8.272873 8.636873 8.375835 10.688992 6.393097 6.200309 2.127929 6.284715 4.259795 4.799069 2.413838 9.084010 9.707188 9.544054 10.765211 10.598205 11.170073 9.627659 5.639124 3.721399 4.859450 2.621057 3.996874 8.556183 7.219668 1.099865 9.256267 6.207371 11.392145 11.108894 12.071405 3.811403 4.581432 7.718438 9.495037 8.750352 7.011926 0.000000 0.1687502 0.0690201 0.0567313 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= 323 323 323 323 323 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 120002 LenC2= 17114 LenP2D= 50854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 7.04D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 316 317 318 318 318 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2118.61938029464 -2117.93854363548 0.680836659156 -2119.14008465213 -1.201541016650 -2119.26386372851 -0.123779076375 -2119.48058357192 -0.216719843412 -2119.50886968932 -0.028286117398 -2119.51438574713 -0.005516057809 -2119.51480904028 -0.000423293148 -2119.51493589582 -0.000126855543 -2119.51494096652 -0.000005070697 -2119.51475553361 0.000185432901 -2119.51475660061 -0.000001066991 -2119.51475331051 0.000003290094 -2119.51476161017 -0.000008299663 -2119.51476180474 -0.000000194561 -2119.51476181502 -0.000000010280 -2119.51476181539 -0.000000000370 -2119.51476181548 -0.000000000090 -2119.51476181552 -0.000000000048 -2119.51476182 19 2.114224444863e+03 -1.190264842138e+04 4.212639560265e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373632 IEndB= 373632 NGot= 939524096 MDV= 939284411 LenX= 939284411 LenY= 939167006 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. Integral accuracy reduced to 1.0D-05 until final iterations. -6.82289531e-01 -6.63873583e-01 2.00951198e+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 16 9 9 9 9 8 8 8 8 8 8 8 7 7 7 7 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 -0.046739530 0.037128062 0.079343756 -0.018219446 0.036640393 0.002874436 0.034745278 -0.007772892 0.030340819 -0.034622126 -0.012410546 0.014568662 0.010476883 -0.013253144 -0.046332863 -0.002226026 0.109764240 -0.119755767 0.078630377 -0.147954572 -0.022105838 -0.017983218 0.019552542 0.005735428 0.010386414 -0.018800980 0.003770864 0.006248966 0.035954648 0.000470868 -0.021554321 0.008402503 0.005038882 -0.020681553 0.004976146 0.008730729 -0.061547191 -0.028063084 0.013011232 -0.023984300 -0.014500474 0.006252173 -0.003757037 0.002367651 -0.003078111 0.005735369 -0.009692934 0.002682015 0.010890674 0.032592525 0.037153062 -0.001150527 0.006993614 0.001589526 0.000619647 0.008316988 -0.009992048 0.002371998 0.000446168 0.009378248 0.002986791 0.007679828 0.001336276 0.003608713 0.004813932 0.007693541 0.010107412 -0.012370292 -0.002851439 0.023697757 -0.014587670 -0.008417230 0.031022504 0.003322612 -0.009412110 0.018323051 0.002474330 -0.005969802 0.010205234 -0.013073716 -0.003111947 -0.027177182 0.010455686 0.008746739 -0.008875125 -0.020023094 0.002852852 0.001782008 -0.012604764 -0.028051889 0.018201312 0.006712377 0.022154598 -0.003217822 -0.001454423 -0.007405958 0.006576544 0.001689786 -0.003843921 -0.000507965 -0.004695861 0.003165661 0.000806332 0.005399304 -0.000918207 0.001548649 0.002429332 0.005299268 -0.005386480 -0.005245225 0.000380092 -0.004249412 0.001598554 0.001306230 -0.004934999 0.004670538 0.002187631 0.004054790 -0.006304789 0.001478181 0.004784932 -0.007105812 -0.004102041 0.002492237 -0.005141904 -0.004007483 0.006510388 0.000674418 0.001814884 0.147954572 0.026669915 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2119.62109861474 -2119.62134325490 -0.000244640165 -2119.62132813661 0.000015118289 -2119.62134593516 -0.000017798549 -2119.62156151595 -0.000215580786 -2119.62155955362 0.000001962326 -2119.62155991106 -0.000000357434 -2119.62156512510 -0.000005214038 -2119.62156590804 -0.000000782945 -2119.62156593489 -0.000000026849 -2119.62156593548 -0.000000000588 -2119.62156593568 -0.000000000199 -2119.62156593562 0.000000000055 -2119.62156594 13 2.111285393305e+03 -1.161050246985e+04 4.068721357145e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373632 IEndB= 373632 NGot= 939524096 MDV= 939284411 LenX= 939284411 LenY= 939167006 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. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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22.318939 22.360561 22.391889 22.435766 22.462833 22.489341 22.533398 22.545587 22.628721 22.643867 22.651129 22.739304 31.408829 31.442566 31.489143 31.492095 41.408955 41.429281 41.460559 41.461446 41.504600 41.517855 41.525827 52.884295 52.887163 52.965361 52.974396 191.609423 121.098516 37.167429 37.167694 37.167491 37.167708 29.114126 29.114237 29.116169 29.118312 29.117827 29.116912 29.116848 22.044260 22.044962 22.044942 22.044156 15.964362 15.964207 15.960264 15.957973 15.955898 15.956940 15.956603 15.952934 15.953350 15.958065 15.953049 15.953934 15.954365 15.955550 15.955601 18.409194 17.471175 17.477204 17.478772 3.322960 3.324718 3.872529 3.877842 2.640973 2.697178 2.488557 2.426720 2.532220 2.116978 2.818275 2.853333 2.163632 2.242505 2.122277 1.552974 1.914567 1.696990 1.785313 2.227253 1.978101 1.811442 2.408593 2.189581 1.945904 1.730115 1.786529 1.751775 1.807199 1.742004 1.648984 1.910889 1.854386 1.921862 2.055444 2.286015 2.385412 2.547793 1.775899 1.673116 2.145417 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1.828839 1.958947 1.954941 2.195361 1.805382 1.846939 1.985695 2.731052 2.699919 1.855373 1.874306 2.041179 1.876273 2.199751 2.190545 2.211485 1.682425 2.030668 2.713960 2.206720 2.435944 2.605676 2.032992 2.521049 2.335456 2.557243 2.918509 2.828446 2.603888 2.754956 2.244453 2.510692 3.282301 2.322098 2.503925 2.267606 2.557541 2.338239 2.346966 2.296905 2.374782 2.596221 2.482094 2.656180 2.556558 2.744246 2.589870 2.747170 2.827024 2.610433 2.673396 2.733724 2.587456 2.689732 2.706450 2.799986 2.692695 2.829680 2.711726 2.788407 3.076823 2.839385 2.848381 2.876056 2.787133 2.789786 2.660845 2.955664 2.848844 2.852078 2.891040 2.993738 2.984646 3.023635 2.966277 3.061487 3.018512 3.059347 3.050999 2.907786 3.079330 2.918735 2.852104 2.867720 3.244459 3.177968 3.034479 2.917472 2.888786 2.900783 3.058446 2.941101 2.947952 3.089347 2.869403 2.816306 2.799626 3.202823 2.985232 3.223455 3.011889 3.054018 3.389496 3.012568 3.685178 3.320153 4.114289 4.502258 4.253916 2.998525 4.736253 5.013657 5.400250 5.185255 5.380135 5.617886 6.191206 6.151525 6.232808 6.245077 13.862594 13.822188 13.877769 29.744609 57.408874 57.395371 57.389639 57.388406 57.395872 57.399904 57.397967 57.407389 57.391635 57.404136 57.398464 57.395472 57.392165 57.400257 57.384978 80.072073 80.074370 80.074078 80.071816 105.854615 105.852180 105.847588 105.850879 105.843975 105.844964 105.840173 135.443632 135.443464 135.439401 135.439154 495.420809 2.111285393305D+03 PT47194.200S 2017-07-28T00:35:29.000+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 S F F F F O O O O O O O N N N N 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 1.133282 -0.136110 -0.138910 -0.132165 -0.142883 -0.506895 -0.517787 -0.228285 -0.169012 -0.173482 -0.223568 -0.220787 -0.759643 -0.402094 -0.049907 -0.118251 -0.287419 0.465392 -0.227280 -0.354730 -0.211889 -0.218211 0.063843 0.407438 0.010412 0.302940 0.286892 -0.448419 -0.527397 0.163863 0.163043 0.295791 0.344250 0.259231 0.252075 0.248739 0.324558 0.296323 0.234769 0.259198 0.240487 0.229903 0.212697 0.00000 -18.86132 -18.85621 -18.83910 -18.79501 -18.79487 -18.79090 -18.78013 -14.08558 -14.07201 -14.05511 -14.04913 -10.13888 -10.12922 -10.08030 -10.06532 -10.06447 -10.06130 -10.05861 -9.99515 -9.97960 -9.97194 -9.96030 -9.95666 -9.95555 -9.95445 -9.95277 -7.93021 -5.94974 -5.94915 -5.94725 -1.17539 -1.16800 -1.11394 -1.10697 -1.04953 -1.04269 -1.03885 -1.01920 -1.00326 -0.97188 -0.96238 -0.91390 -0.90209 -0.87047 -0.86017 -0.83619 -0.77426 -0.74775 -0.73989 -0.70723 -0.69146 -0.68443 -0.66382 -0.65447 -0.62402 -0.61191 -0.60181 -0.58476 -0.57640 -0.57026 -0.54927 -0.53671 -0.53051 -0.52122 -0.51817 -0.51559 -0.51040 -0.50660 -0.49209 -0.47604 -0.47509 -0.46694 -0.46237 -0.45963 -0.45372 -0.44768 -0.43120 -0.42747 -0.42078 -0.41918 -0.40724 -0.40394 -0.40215 -0.39302 -0.39055 -0.38636 -0.38216 -0.37833 -0.37427 -0.37085 -0.36812 -0.36383 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 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 0.74105 1.22735 0.97819 1.00470 1.14523 0.58405 1.79462 1.79761 1.79761 0.21047 0.20795 0.20854 0.65895 0.71865 0.71232 0.47434 0.32869 0.38968 1.13103 0.86127 1.03089 0.90897 1.41289 1.09635 1.40122 0.49805 0.32116 0.49784 1.13104 0.86127 1.02976 0.91459 1.38584 1.40037 1.12098 0.48367 0.50571 0.34166 1.13104 0.86127 1.02984 0.91536 1.40688 1.26669 1.23251 0.50293 0.42305 0.40736 1.13103 0.86127 1.03144 0.90830 1.13987 1.40713 1.36345 0.34199 0.49864 0.47232 1.13288 0.85883 0.98513 1.01595 1.20782 1.14919 0.90314 0.47585 0.43621 0.31666 1.13287 0.85887 0.98117 1.02015 1.13679 0.88179 1.24355 0.45005 0.31530 0.49304 1.13239 0.85932 0.94787 0.89749 1.13249 1.03083 1.25491 0.34400 0.23506 0.46443 1.13255 0.85913 0.97818 0.86314 1.11500 1.22733 1.02832 0.32061 0.39709 0.30428 1.13254 0.85914 0.97809 0.85738 1.29520 1.04406 1.03745 0.41157 0.22400 0.37060 1.13234 0.85930 0.95251 0.88068 1.11484 1.06640 1.26189 0.26886 0.25300 0.43877 1.13233 0.85931 0.95178 0.88117 1.12597 1.05501 1.26515 0.32391 0.20588 0.42861 1.15936 0.83094 0.82196 0.83011 0.89534 1.00636 1.14155 0.24923 0.25490 0.46583 1.15912 0.83115 0.82612 0.72273 0.96188 1.00970 1.15884 0.10659 0.20006 0.43887 1.15960 0.83044 0.87763 0.72158 1.10560 0.95546 0.91944 0.20546 0.06295 0.25219 1.15961 0.83046 0.87367 0.73401 0.90656 1.10889 0.95755 -0.06672 0.32476 0.32210 1.17448 0.81369 0.74696 0.63611 0.83115 0.86186 0.85807 0.22269 0.03923 -0.02289 1.17433 0.81386 0.75515 0.45941 0.82624 0.90026 0.88633 0.11190 -0.02900 -0.20864 1.17440 0.81401 0.76111 0.54021 0.77537 0.88762 0.94861 0.16479 -0.06010 0.19483 1.17441 0.81399 0.75838 0.56539 0.77317 0.90785 0.92060 0.18756 0.03435 0.19647 1.17443 0.81411 0.76014 0.53999 0.77166 0.93895 0.88677 0.17718 0.14817 0.01172 1.17443 0.81413 0.75997 0.53106 0.77968 0.92465 0.89728 0.20800 0.06420 0.05634 1.17459 0.81381 0.80177 0.25501 0.78509 0.87313 0.79471 0.08011 0.08403 0.15546 1.17449 0.81443 0.79461 0.12535 0.83539 0.86603 0.78426 0.07813 0.03017 0.14104 1.17437 0.81440 0.78402 0.22537 0.86502 0.86885 0.81438 0.04324 0.19460 0.16215 1.17444 0.81410 0.78949 0.22972 0.93919 0.78623 0.79446 0.02543 -0.01723 0.15088 1.17445 0.81411 0.78823 0.23962 0.79408 0.89971 0.82286 -0.04063 0.04872 0.17158 1.17422 0.81420 0.74435 0.53790 0.93468 0.88635 0.84812 0.15609 0.10063 0.21601 1.17436 0.81430 0.75027 0.69183 0.98027 0.67109 0.97954 0.19106 0.05971 0.20225 1.17477 0.81400 0.81064 0.42449 0.84195 0.72357 0.78496 0.11938 0.06848 0.08693 1.17476 0.81403 0.81084 0.40443 0.81644 0.72252 0.81458 0.09297 0.07727 0.09942 0.50214 0.18712 0.47788 0.16146 0.50894 0.21158 0.51249 0.23357 0.51291 0.23783 0.48400 0.16649 0.50090 0.20311 0.51299 0.26249 0.50562 0.22593 0.50759 0.22426 0.50207 0.22364 0.50762 0.25299 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 S F F F F O O O O O O O N N N N 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 1.019987 -0.159677 -0.174892 -0.176934 -0.155430 -0.481656 -0.513567 -0.298779 -0.225638 -0.210035 -0.228591 -0.229109 -0.655579 -0.415054 -0.090352 -0.150902 -0.161353 0.310165 -0.200855 -0.332167 -0.223128 -0.209733 0.182279 0.356109 0.053599 0.313294 0.287279 -0.412543 -0.514679 0.150822 0.172744 0.310737 0.360652 0.279478 0.253940 0.249262 0.349513 0.295994 0.224520 0.268453 0.268148 0.274288 0.239393 0.00000 5.19477542e-01 -2.92238215e-01 6.44054247e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3204 -0.7428 1.6370 2.2305 -209.5188 -182.6835 -195.3955 16.5239 16.4916 -5.2479 -13.6529 13.1825 0.4704 16.5239 16.4916 -5.2479 71.2103 -27.0731 25.5976 70.9253 213.9527 26.9866 -52.8674 13.5076 -7.9830 4.4471 -17032.4494 -4947.2918 -2135.8069 201.2673 -606.1626 374.4122 -521.0814 -371.5880 -356.5146 -3535.1506 -2986.7495 -1162.4901 -0.5968 -16.5748 224.0451 0 -2119.6215659 9.367E-9 4.458E-5 -10.1505609,9.8008308,0.3497301,12.2851502,12.2610939,-3.9016583 C01 [X(C15H12F4N4O7S1)] 0.5194775 -0.2922382 0.6440542 @ -0.000036684 0.000298741 -0.000133966 0.000003908 0.000026405 0.000002665 0.000009046 -0.000004923 0.000069456 -0.000000427 0.000006903 -0.000003007 0.000025850 -0.000007659 -0.000001421 -0.000008905 -0.000040240 0.000115999 0.000091641 -0.000207691 0.000040038 0.000010574 -0.000001932 -0.000005858 0.000019389 -0.000015256 0.000009834 0.000003279 -0.000028708 0.000006364 0.000021105 -0.000013212 0.000019444 0.000033988 0.000095168 0.000050281 -0.000058154 -0.000088228 -0.000017992 0.000029676 0.000007257 -0.000027006 0.000003637 -0.000031532 -0.000017610 -0.000003630 -0.000020986 0.000004400 0.000012909 0.000002107 -0.000046134 0.000002666 0.000040198 0.000012671 0.000007488 -0.000003214 0.000005576 -0.000002545 -0.000027403 0.000005426 0.000002838 -0.000007288 0.000015709 -0.000008317 0.000014664 -0.000009416 -0.000010314 0.000013777 -0.000000603 -0.000033209 0.000060298 0.000015345 0.000013030 0.000030186 0.000009086 -0.000046222 0.000008931 0.000013568 -0.000024870 -0.000025175 -0.000021084 0.000016762 0.000019373 -0.000001148 -0.000042020 0.000004232 0.000006902 -0.000026922 -0.000007908 -0.000078693 -0.000038954 -0.000113575 -0.000039037 -0.000002843 0.000003589 0.000006706 0.000006047 -0.000004126 0.000004861 -0.000003559 0.000000874 0.000001645 -0.000002259 0.000001228 0.000003640 0.000000231 0.000000091 -0.000000248 0.000003838 -0.000000216 0.000001994 0.000002126 0.000000210 -0.000006453 0.000008056 0.000003270 -0.000004756 0.000013899 -0.000001347 -0.000009837 0.000013605 -0.000005531 0.000003225 -0.000003928 0.000006048 0.000006039 -0.000001825 0.000012598 -0.000006604 456.24171279999985 AuxInfo=1/0/N:29,22,21,20,19,28,18,17,26,27,23,30,31,25,24,2,3,4,5,15,16,14,13,9,10,6,7,8,11,12,1/E:(9,10)(12,13)(16,17,18,19)(20,21)(26,27)(29,30)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,20.2,21.2,24.1,25.1,26.1,27.1/rA:43SFFFFO1O1OO1O1OONNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s1;s1;;;;;;s1;;;;s1;s17;s17;s18;s19;s20s21;s8s9s18;s10s13s14;s14s15s16;s11s15;s12s16;s26s27;s8;s2s3s11;s4s5s12;s19;s13;s20;s21;s22;s14;s28;s29;s29;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000101525 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H12F4N4O7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 456.24171279999985 0 1 AuxInfo=1/0/N:29,22,21,20,19,28,18,17,26,27,23,30,31,25,24,2,3,4,5,15,16,14,13,9,10,6,7,8,11,12,1/E:(9,10)(12,13)(16,17,18,19)(20,21)(26,27)(29,30)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,20.2,21.2,24.1,25.1,26.1,27.1/rA:43SFFFFO1O1OO1O1OONNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s1;s1;;;;;;s1;;;;s1;s17;s17;s18;s19;s20s21;s8s9s18;s10s13s14;s14s15s16;s11s15;s12s16;s26s27;s8;s2s3s11;s4s5s12;s19;s13;s20;s21;s22;s14;s28;s29;s29;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32390.inp" -scrdir="/scratch/" chk=000101525-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000101525 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 32 19 19 19 19 16 16 16 16 16 16 16 14 14 14 14 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 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 1 1 1 1 0 0 0 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000364 0.000064 0.105336 0.026080 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.683666e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3310.8742315776 342 804 342 119 119 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 43 43 43 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 0 456.24171279999985 AuxInfo=1/0/N:29,22,21,20,19,28,18,17,26,27,23,30,31,25,24,2,3,4,5,15,16,14,13,9,10,6,7,8,11,12,1/E:(9,10)(12,13)(16,17,18,19)(20,21)(26,27)(29,30)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,20.2,21.2,24.1,25.1,26.1,27.1/rA:43SFFFFO1O1OO1O1OONNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s1;s1;;;;;;s1;;;;s1;s17;s17;s18;s19;s20s21;s8s9s18;s10s13s14;s14s15s16;s11s15;s12s16;s26s27;s8;s2s3s11;s4s5s12;s19;s13;s20;s21;s22;s14;s28;s29;s29;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.136061 0.000000 7.366754 2.273516 0.000000 9.002795 8.844814 8.110742 0.000000 10.083377 9.106972 8.929633 2.275969 0.000000 1.612698 8.129095 7.808055 9.539118 10.283397 0.000000 1.617460 9.622372 8.659615 9.445111 10.699624 2.795635 0.000000 3.071704 8.694449 7.161995 8.622761 10.280357 4.678538 2.834635 0.000000 4.500672 9.959905 8.331791 10.839103 12.561569 5.973655 4.041443 2.334699 0.000000 3.123822 5.206830 4.812408 7.466424 8.214168 3.187386 4.614922 4.641447 6.393736 0.000000 7.714195 2.267127 2.318660 6.617479 6.992971 7.916606 9.038347 7.954184 9.589472 4.741847 0.000000 8.773519 6.964569 6.681663 2.326323 2.256888 9.056452 9.591006 8.863024 11.057836 6.542436 4.787621 0.000000 1.857637 7.316441 6.429645 7.156760 8.306596 2.797737 2.733770 2.995762 5.102620 2.350572 6.444805 6.983041 0.000000 4.076486 6.127929 5.407264 5.200094 6.182221 4.533356 5.017014 4.686842 6.907860 2.384273 4.733948 4.701372 2.316130 0.000000 5.685503 3.949457 3.387795 5.487148 6.196642 5.994520 6.905452 6.062990 7.987640 2.900662 2.358403 4.144882 4.217694 2.376216 0.000000 6.403091 6.126539 5.609867 3.286356 4.028757 6.741223 7.263091 6.675320 8.902833 4.308195 4.148182 2.371324 4.620481 2.330151 2.423453 0.000000 1.918028 7.449758 6.511750 9.844751 11.027737 2.852059 2.946037 2.976060 3.685175 3.328201 7.406994 9.415416 2.994941 4.847810 5.771005 7.092721 0.000000 2.938272 7.991132 6.705988 10.201620 11.610398 4.163913 3.395358 2.401079 2.430029 4.364604 7.899543 9.948435 3.751210 5.541726 6.371275 7.687460 1.412989 0.000000 2.783966 6.846900 6.260238 10.455633 11.426943 2.972547 4.072916 4.338472 4.876908 3.279128 7.190802 9.726848 3.823279 5.324314 5.842869 7.463132 1.402379 2.482139 0.000000 4.223761 7.955374 6.646860 11.189048 12.592753 5.226474 4.758099 3.605361 2.913918 5.179685 8.182823 10.790633 5.026392 6.587544 7.007916 8.612987 2.412127 1.420925 2.830697 0.000000 4.123842 6.796534 6.176700 11.394271 12.401671 4.357294 5.264588 5.085694 5.121103 4.302513 7.482894 10.563651 5.071344 6.389859 6.513118 8.392958 2.417008 2.856443 1.413184 2.448922 0.000000 4.691366 7.383083 6.384103 11.740507 12.956889 5.307873 5.538717 4.789216 4.307264 5.153930 7.983059 11.072198 5.570155 6.955227 7.069110 8.929686 2.783177 2.464339 2.446934 1.409869 1.413097 0.000000 3.387093 8.930847 7.410438 9.911438 11.528117 4.894250 3.209831 1.394820 1.250132 5.150678 8.521095 9.998330 3.904234 5.725409 6.836422 7.787491 2.604805 1.499176 3.891992 2.483011 4.352461 3.799002 0.000000 2.843717 6.034170 5.346993 6.622685 7.570547 3.287089 4.053947 3.992703 6.040160 1.252342 5.135378 6.044415 1.401228 1.428321 2.927637 3.689656 3.509999 4.376106 3.922474 5.424182 5.055599 5.708248 4.802338 0.000000 5.336412 5.278597 4.673190 4.563696 5.386077 5.694790 6.366578 5.742128 7.887302 3.011417 3.579047 3.598059 3.640426 1.392488 1.355727 1.371632 5.839453 6.472898 6.138828 7.343109 7.031863 7.590345 6.727663 2.519590 0.000000 7.032598 3.496821 3.210333 5.366428 5.834917 7.285725 8.253248 7.286586 9.154020 4.165286 1.397553 3.638626 5.559175 3.585353 1.351731 2.750674 7.035687 7.578826 7.017262 8.095500 7.552831 8.079877 8.044150 4.271837 2.299667 0.000000 7.611114 5.798164 5.449107 3.145992 3.530042 7.902887 8.546241 7.781008 9.932214 5.223026 3.643709 1.399977 5.862126 3.555366 2.745061 1.354066 8.126498 8.681360 8.382756 9.478422 9.183878 9.706177 8.837520 4.814025 2.306940 2.360616 0.000000 7.979124 4.596834 4.412027 4.360151 4.605584 8.231047 9.080267 8.144542 10.137194 5.254785 2.399242 2.390683 6.352546 4.139072 2.441015 2.446095 8.194474 8.725570 8.275498 9.334658 8.893975 9.409040 9.044787 5.144493 2.747339 1.408446 1.409545 0.000000 4.149019 9.906734 8.270253 8.590300 10.412962 5.737056 3.410358 1.487452 2.772413 5.856849 8.939383 9.213382 3.903243 5.405564 6.980556 7.166667 4.396029 3.769670 5.782916 4.881581 6.540678 6.160362 2.446041 5.005349 6.462612 8.148969 8.293064 8.826245 0.000000 7.137887 1.408167 1.421171 7.727660 8.238489 7.320977 8.545352 7.469325 8.870313 4.234233 1.434043 6.041958 6.151040 4.896196 2.698039 4.973803 6.544392 7.024427 6.166359 7.138510 6.281623 6.784248 7.823407 4.890324 4.053296 2.420620 4.780204 3.701611 8.615870 0.000000 8.813012 8.201342 7.820128 1.423626 1.405861 9.119519 9.434672 8.898069 11.168962 6.984471 6.046766 1.426472 7.004654 4.873439 4.988978 2.727452 9.699233 10.235773 10.147732 11.215952 11.112750 11.617825 10.138345 6.284755 4.098632 4.785131 2.424702 3.695203 9.062150 7.203771 0.000000 2.819932 6.726654 6.472149 10.361806 11.134634 2.411020 4.270005 5.016452 5.812608 2.973626 7.099747 9.513788 3.825168 5.172166 5.723604 7.268449 2.165707 3.459646 1.093977 3.924136 2.196919 3.450474 4.768980 3.766469 5.976199 6.886977 8.189394 8.108265 6.415234 6.134811 9.918784 0.000000 2.433775 7.898543 6.777458 6.838213 8.216328 3.637520 2.736662 2.473497 4.752000 3.229629 6.837427 6.977356 1.025550 2.580076 4.586562 4.687709 3.481096 3.892695 4.532873 5.216357 5.695051 5.979158 3.648989 2.142412 3.877364 5.878561 5.951228 6.553929 3.085461 6.644421 6.885561 4.696534 0.000000 5.092156 8.615184 7.117243 11.647062 13.181661 6.217179 5.394015 3.865964 2.600668 6.113232 8.797155 11.370285 5.796951 7.314973 7.701623 9.256388 3.399947 2.160785 3.925021 1.094535 3.447275 2.186614 2.626867 6.255770 8.034609 8.735561 10.090391 9.940886 4.925624 7.777703 11.788263 5.018197 5.830035 0.000000 4.952022 6.604267 6.304133 11.993107 12.852748 4.891603 6.184068 6.153540 6.192702 4.749849 7.596779 10.979888 5.869729 6.995289 6.879033 8.886404 3.410437 3.950672 2.172076 3.442640 1.094262 2.183095 5.446387 5.680370 7.519364 7.814714 9.588464 9.186448 7.617619 6.314213 11.610430 2.529988 6.582207 4.357069 0.000000 5.784588 7.647502 6.666551 12.580085 13.799851 6.349151 6.599067 5.718064 4.970158 6.078469 8.460026 11.844659 6.630408 7.902679 7.800804 9.779481 3.877685 3.450435 3.439122 2.170452 2.178004 1.094532 4.653314 6.696107 8.436604 8.708438 10.470534 10.064509 7.034308 7.185315 12.465942 4.360392 7.021091 2.516654 2.517246 0.000000 4.278496 7.104454 6.358523 4.779744 5.838405 4.776641 4.936754 4.801984 7.111769 3.229722 5.589419 4.682346 2.478510 1.023281 3.261345 2.419560 5.348258 5.999862 5.975363 7.163697 7.126826 7.655615 5.980747 2.115172 2.043633 4.341898 3.766750 4.637873 5.268340 5.869673 4.549155 5.815020 2.480794 7.849102 7.790080 8.642705 0.000000 9.043254 4.756630 4.765890 4.741999 4.721676 9.268024 10.160748 9.152080 11.092855 6.254869 2.671171 2.651060 7.434423 5.227501 3.430119 3.432917 9.188251 9.690030 9.211628 10.222303 9.748041 10.245351 10.024875 6.213531 3.835835 2.201996 2.200421 1.088508 9.820441 4.097992 4.072767 9.044162 7.629195 10.798611 9.979358 10.835972 5.705654 0.000000 4.583792 9.650128 7.971716 7.602997 9.505136 6.119966 4.028960 2.077914 3.723051 5.799786 8.462647 8.358437 3.869562 4.930526 6.494580 6.437340 4.963517 4.463281 6.296723 5.567769 7.097114 6.784875 3.281551 4.819558 5.881869 7.586505 7.525092 8.131158 1.099991 8.302507 8.164091 6.855739 2.916859 5.641080 8.143405 7.659454 4.708093 9.100926 0.000000 5.002600 10.476267 8.708355 9.379158 11.290754 6.605463 4.227199 2.134102 2.380473 6.718381 9.586040 10.046240 4.910485 6.376449 7.769150 8.069058 4.943362 4.037754 6.311017 4.911755 6.880016 6.281779 2.561157 5.953676 7.353196 8.886285 9.129390 9.590563 1.101099 9.203193 9.935039 7.063597 4.138723 4.711719 7.970873 7.040119 6.293141 10.546601 1.814793 0.000000 3.994022 10.575370 9.081196 8.935827 10.668564 5.491793 2.883762 2.102198 3.218725 6.145677 9.613368 9.633380 3.981467 5.699732 7.526830 7.543500 4.602312 4.169253 5.996039 5.388916 6.883365 6.624082 2.933094 5.255274 6.887315 8.750769 8.755405 9.392859 1.102524 9.303961 9.359531 6.522889 3.196822 5.519667 7.949017 7.550030 5.433174 10.421238 1.819611 1.811215 0.000000 6.123223 2.083232 2.068620 7.718272 8.263593 6.236154 7.579166 6.733698 8.178552 3.192111 2.132339 6.144418 5.235102 4.188282 2.305913 4.700329 5.589979 6.202642 5.176801 6.415088 5.418966 6.051394 7.074894 3.971364 3.583707 2.574840 4.793876 3.964176 7.947244 1.100513 7.162199 5.079020 5.825138 7.154656 5.485487 6.562436 5.198619 4.584757 7.712652 8.592994 8.557332 0.000000 8.045185 8.244414 7.913463 2.063302 2.075188 8.272873 8.636873 8.375836 10.688992 6.393098 6.200309 2.127929 6.284716 4.259795 4.799070 2.413838 9.084009 9.707188 9.544054 10.765211 10.598205 11.170073 9.627660 5.639124 3.721399 4.859451 2.621057 3.996874 8.556184 7.219668 1.099864 9.256267 6.207371 11.392144 11.108894 12.071405 3.811404 4.581432 7.718438 9.495037 8.750352 7.011926 0.000000 C15H12F4N4O7S 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 0 456.24171279999985 AuxInfo=1/0/N:29,22,21,20,19,28,18,17,26,27,23,30,31,25,24,2,3,4,5,15,16,14,13,9,10,6,7,8,11,12,1/E:(9,10)(12,13)(16,17,18,19)(20,21)(26,27)(29,30)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,20.2,21.2,24.1,25.1,26.1,27.1/rA:43SFFFFO1O1OO1O1OONNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s1;s1;;;;;;s1;;;;s1;s17;s17;s18;s19;s20s21;s8s9s18;s10s13s14;s14s15s16;s11s15;s12s16;s26s27;s8;s2s3s11;s4s5s12;s19;s13;s20;s21;s22;s14;s28;s29;s29;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1687502 0.0690201 0.0567313 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= 120002 LenC2= 17114 LenP2D= 50854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 7.04D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 316 316 318 318 318 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2118.68346079882 -2117.46899944224 1.214461356582 -2118.57149641257 -1.102496970331 -2116.49752166008 2.073974752486 -2119.56451798905 -3.066996328972 -2119.54364530606 0.020872682996 -2119.51741367681 0.026231629249 -2119.61888323427 -0.101469557462 -2119.62103286045 -0.002149626182 -2119.62144292527 -0.000410064818 -2119.62146481898 -0.000021893709 -2119.62147003515 -0.000005216169 -2119.62147160298 -0.000001567826 -2119.62146989438 0.000001708591 -2119.62147381317 -0.000003918791 -2119.62147418990 -0.000000376727 -2119.62147423080 -0.000000040895 -2119.62147423239 -0.000000001596 -2119.62147423258 -0.000000000190 -2119.62147423269 -0.000000000106 -2119.62147423269 -0.000000000002 -2119.62147423 21 2.111286001497e+03 -1.161050371744e+04 4.068722010133e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 374188 IEndB= 374188 NGot= 939524096 MDV= 939283855 LenX= 939283855 LenY= 939166450 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. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523320 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= 610000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.65D-14 1.00D-09 XBig12= 5.97D+02 1.04D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.65D-14 1.00D-09 XBig12= 2.84D+02 1.96D+00. 129 vectors produced by pass 2 Test12= 2.65D-14 1.00D-09 XBig12= 1.31D+00 8.99D-02. 129 vectors produced by pass 3 Test12= 2.65D-14 1.00D-09 XBig12= 1.37D-03 2.62D-03. 121 vectors produced by pass 4 Test12= 2.65D-14 1.00D-09 XBig12= 4.60D-07 4.32D-05. 38 vectors produced by pass 5 Test12= 2.65D-14 1.00D-09 XBig12= 4.66D-11 7.55D-07. 3 vectors produced by pass 6 Test12= 2.65D-14 1.00D-09 XBig12= 1.28D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 678 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.583 27.387 282.372 8.498 -7.830 184.429 486.334 31.234 584.007 38.076 -43.716 394.631 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7127.900S 2017-07-28T01:05:50.000+02:00 -88.34043 -24.31067 -24.30380 -24.30318 -24.29755 -18.86131 -18.85621 -18.83911 -18.79500 -18.79485 -18.79090 -18.78010 -14.08558 -14.07198 -14.05511 -14.04914 -10.13888 -10.12922 -10.08028 -10.06533 -10.06447 -10.06131 -10.05862 -9.99513 -9.97960 -9.97195 -9.96030 -9.95666 -9.95555 -9.95445 -9.95276 -7.93020 -5.94973 -5.94914 -5.94724 -1.17538 -1.16800 -1.11393 -1.10696 -1.04953 -1.04268 -1.03886 -1.01919 -1.00325 -0.97189 -0.96238 -0.91390 -0.90208 -0.87047 -0.86017 -0.83618 -0.77426 -0.74775 -0.73989 -0.70723 -0.69146 -0.68443 -0.66382 -0.65447 -0.62402 -0.61191 -0.60181 -0.58476 -0.57640 -0.57026 -0.54927 -0.53671 -0.53051 -0.52122 -0.51817 -0.51559 -0.51040 -0.50660 -0.49209 -0.47604 -0.47509 -0.46695 -0.46237 -0.45963 -0.45372 -0.44768 -0.43120 -0.42747 -0.42078 -0.41918 -0.40724 -0.40394 -0.40214 -0.39302 -0.39054 -0.38636 -0.38215 -0.37832 -0.37427 -0.37085 -0.36812 -0.36383 -0.36142 -0.35770 -0.35509 -0.34947 -0.34427 -0.33716 -0.33575 -0.31490 -0.30170 -0.29630 -0.29177 -0.28904 -0.28264 -0.27839 -0.27758 -0.27216 -0.27062 -0.26500 -0.26193 -0.25814 -0.25331 -0.24986 -0.12557 -0.11902 -0.10244 -0.10104 -0.09491 -0.05505 -0.05060 -0.03921 -0.01961 -0.01483 0.01166 0.01514 0.02219 0.03035 0.03322 0.03754 0.04325 0.04977 0.05375 0.06041 0.06398 0.08016 0.08789 0.09352 0.09514 0.10517 0.10779 0.11323 0.12007 0.12708 0.13637 0.14292 0.14896 0.15309 0.16446 0.16711 0.16898 0.17402 0.19496 0.19938 0.20270 0.20691 0.20896 0.21162 0.22598 0.22754 0.23477 0.23770 0.24115 0.24486 0.24677 0.25165 0.26164 0.26454 0.26548 0.26828 0.27275 0.27828 0.28041 0.28285 0.28729 0.29399 0.30313 0.31002 0.31355 0.31899 0.32692 0.33137 0.33309 0.34253 0.35235 0.35610 0.36039 0.36587 0.36797 0.37643 0.37763 0.38092 0.38876 0.39468 0.40145 0.40797 0.41488 0.42123 0.43168 0.43584 0.44064 0.44617 0.46279 0.46566 0.47877 0.48447 0.50284 0.50885 0.51670 0.53406 0.54265 0.54875 0.55698 0.56509 0.57361 0.58340 0.60107 0.60658 0.61005 0.61805 0.62897 0.63091 0.64573 0.65471 0.66599 0.67181 0.67369 0.68254 0.69054 0.69561 0.71097 0.71322 0.72157 0.72964 0.73927 0.75006 0.76798 0.76913 0.78148 0.79195 0.79708 0.80725 0.81845 0.82024 0.82290 0.82984 0.83225 0.84254 0.85122 0.87255 0.87783 0.88589 0.89548 0.90310 0.91472 0.91641 0.91959 0.92899 0.93482 0.94159 0.94695 0.95491 0.96901 0.98447 0.99777 1.00210 1.01133 1.02780 1.03689 1.04379 1.05314 1.06092 1.06876 1.08299 1.08979 1.09199 1.10677 1.11387 1.12555 1.13697 1.15239 1.18732 1.19682 1.20129 1.24059 1.27195 1.29767 1.32639 1.36956 1.41045 1.42359 1.44797 1.56881 1.60648 1.63455 1.67300 1.70477 1.71837 1.78490 1.79717 1.98029 1.98749 5.04725 5.06371 5.12655 7.37009 22.22822 22.25912 22.30554 22.31895 22.36058 22.39189 22.43576 22.46283 22.48933 22.53340 22.54559 22.62873 22.64387 22.65114 22.73931 31.40883 31.44258 31.48914 31.49208 41.40897 41.42930 41.46056 41.46144 41.50460 41.51788 41.52582 52.88430 52.88717 52.96537 52.97440 191.60944 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 S F F F F O O O O O O O N N N N 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 1.019661 -0.159669 -0.174902 -0.176972 -0.155432 -0.481706 -0.513472 -0.298797 -0.225632 -0.210186 -0.228546 -0.229117 -0.655694 -0.415030 -0.090204 -0.150892 -0.160742 0.310112 -0.201101 -0.332211 -0.223142 -0.209702 0.182218 0.356479 0.053719 0.313123 0.287200 -0.412665 -0.514641 0.150803 0.172791 0.310754 0.360626 0.279501 0.253931 0.249233 0.349500 0.295990 0.224513 0.268450 0.268132 0.274321 0.239395 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 S F F F F O O O O O O O N N N N C C C C C C C C C C C C C C C 1.019661 -0.159669 -0.174902 -0.176972 -0.155432 -0.481706 -0.513472 -0.298797 -0.225632 -0.210186 -0.228546 -0.229117 -0.295068 -0.065530 -0.090204 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