Gaussian 09 GINC-KIMIK2024 CBGUSER 000174264 EM64L-G09RevD.01 12-Sep-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 537.2306415999998 0 1 AuxInfo=1/0/N:26,31,28,32,30,24,22,23,25,27,29,7,8,3,4,5,6,9,10,11,12,13,14,15,21,17,18,19,20,16,1,2/E:(12,13)(14,15)(16,17)(18,19)(20,21)(22,23,24)(28,29)/CRV:5.3,26.1,28.1,29.1/rA:42SSFFFFFFFFFFFFFOO1OO1O1NCCCCCCCCC3CCHHHHHHHHHH/rB:s1;;;;;;;;;;;;;;;;s2;s2;s2;;s3s4;s5s6s22;s7s8s22;s9s10s23;s24;s11s12s25;s16s26;s13s14s15s27;s16s17s21;s21;s1s31;s26;s26;s28;s28;s31;s31;s21;s32;s32;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10197.inp" -scrdir="/scratch/" chk=000174264.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 000174264 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 32 32 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 17 18 21 21 21 22 22 23 24 25 26 26 26 27 28 28 31 31 31 32 32 2 32 18 19 20 22 22 23 23 24 24 25 25 27 27 29 29 29 28 30 30 42 30 31 39 23 24 25 26 27 28 33 34 29 35 36 32 37 38 40 41 2.0941 1.8187 1.63 1.4503 1.4502 1.3614 1.364 1.3632 1.3642 1.3641 1.3607 1.3621 1.366 1.3562 1.3647 1.3496 1.3479 1.3524 1.4222 1.3708 1.2267 0.9859 1.3791 1.4448 1.0154 1.5232 1.5224 1.5221 1.5235 1.5213 1.5215 1.097 1.0959 1.5088 1.0962 1.0962 1.5227 1.0959 1.0957 1.0951 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 18 18 19 28 2 30 30 31 3 3 3 4 4 23 5 5 5 6 6 22 7 7 7 8 8 22 9 9 9 10 10 23 24 24 24 28 28 33 11 11 11 12 12 25 16 16 16 26 26 35 13 13 13 14 14 15 16 16 17 21 21 21 32 32 37 1 1 1 31 31 40 1 2 2 2 2 2 2 16 18 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 32 18 19 20 19 20 20 30 42 31 39 39 4 23 24 23 24 24 6 22 25 22 25 25 8 22 26 22 26 26 10 23 27 23 27 27 28 33 34 33 34 34 12 25 29 25 29 29 26 35 36 35 36 36 14 15 27 15 27 27 17 21 21 32 37 38 37 38 38 31 40 41 40 41 41 102.2608 104.1193 107.4389 107.4288 107.9245 107.9161 120.8063 116.2208 115.3482 123.7154 118.095 118.1877 105.2566 108.9566 107.9124 107.5299 108.4346 118.0321 105.1364 107.7295 108.514 108.4148 107.4257 118.8099 105.4481 107.8357 108.1393 109.1466 107.9063 117.6999 105.4081 108.6837 107.8461 107.2639 107.773 119.0638 114.5804 109.4864 109.9857 108.7209 107.4927 106.2284 105.8767 110.0925 108.8824 107.377 107.5633 116.4952 108.6884 109.4056 109.5174 110.0112 110.0531 109.1503 108.0016 107.6176 111.3613 107.2681 112.1246 110.2696 124.2161 110.0477 125.7362 113.0192 108.5594 107.4008 109.2354 110.9528 107.494 112.2157 108.2927 108.5147 110.1947 109.5487 107.9631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 2 2 2 1 19 20 30 30 30 28 28 31 31 39 39 30 30 30 39 39 39 3 3 3 4 4 4 24 24 24 3 3 3 4 4 4 23 23 23 5 5 5 6 6 6 22 22 22 7 7 7 8 8 8 22 22 22 9 9 9 10 10 10 23 23 23 24 24 24 33 33 33 34 34 34 11 11 11 12 12 12 25 25 25 21 21 21 37 37 37 38 38 38 1 1 1 1 1 1 2 2 2 16 16 16 16 16 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 31 31 31 2 2 2 32 32 32 18 18 18 28 28 28 30 30 30 30 30 30 31 31 31 31 31 31 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 18 19 20 31 40 41 42 42 42 26 35 36 17 21 16 17 16 17 32 37 38 32 37 38 5 6 25 5 6 25 5 6 25 7 8 26 7 8 26 7 8 26 9 10 27 9 10 27 9 10 27 28 33 34 28 33 34 28 33 34 11 12 29 11 12 29 11 12 29 16 35 36 16 35 36 16 35 36 13 14 15 13 14 15 13 14 15 1 40 41 1 40 41 1 40 41 179.9985 -65.6926 65.7033 179.997 58.1434 -58.8091 179.9647 66.0012 -66.0868 179.9996 -59.857 59.7385 0.0003 -179.9886 -179.994 0.0173 0.5144 -179.4743 -90.0099 31.3384 147.2845 89.4813 -149.1705 -33.2244 -60.3467 -173.6362 63.4533 53.2489 -60.0406 177.0489 176.197 62.9075 -60.003 53.4529 -60.6205 176.0212 -60.0782 -174.1517 62.49 177.4307 63.3573 -60.001 -172.6607 -59.1577 63.418 -59.4745 54.0286 176.6042 63.9256 177.4287 -59.9957 -57.5824 64.8461 -178.7858 56.022 178.4505 -65.1814 -179.9958 -57.5673 58.8008 -59.7632 55.0524 175.669 -173.111 -58.2954 62.3211 64.566 179.3816 -60.0018 178.8306 59.0636 -61.2408 55.988 -63.7789 175.9166 -58.6062 -178.3732 61.3224 54.2167 175.3631 -65.1821 -60.0838 61.0626 -179.4826 179.3989 -59.4546 60.0001 -61.4496 59.3123 177.9527 177.5849 -61.6532 56.9872 59.2559 -179.9823 -61.3419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 252 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 42 42 42 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= 24310 NPrTT= 125950 LenC2= 15807 LenP2D= 47017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 1.67D-03 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00305 0.00454 0.00494 0.00519 0.00552 0.00592 0.00643 0.00713 0.01028 0.01218 0.01557 0.01751 0.01896 0.02005 0.02037 0.02270 0.03778 0.04364 0.04506 0.04624 0.04760 0.04983 0.05044 0.05323 0.05562 0.05661 0.05679 0.05744 0.05868 0.06163 0.06967 0.06975 0.07240 0.07692 0.08236 0.08760 0.09026 0.09177 0.09337 0.09779 0.10935 0.11111 0.12098 0.13280 0.13373 0.13439 0.14124 0.14509 0.14807 0.14894 0.15062 0.15346 0.15532 0.15680 0.16098 0.16784 0.16866 0.19859 0.20247 0.20382 0.20644 0.21303 0.21852 0.21965 0.22016 0.22448 0.23552 0.24613 0.24804 0.24874 0.25011 0.25031 0.25081 0.25408 0.25776 0.26094 0.26565 0.28417 0.28630 0.29364 0.29887 0.30017 0.30193 0.30241 0.30622 0.31559 0.32785 0.34022 0.34104 0.34116 0.34146 0.34178 0.34304 0.34486 0.35143 0.39551 0.40204 0.41930 0.44516 0.45282 0.48902 0.49655 0.49967 0.50634 0.51791 0.52053 0.52072 0.52303 0.52411 0.52595 0.52665 0.53035 0.53539 0.54403 0.54745 0.55394 0.55510 0.72013 0.92271 0.94062 RFO step: Lambda=-1.29752538D-07. 1 2 0.00111731 0.00000065 0.00000045 0.00000003 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 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 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 4.57399 3.55071 3.56557 3.04203 3.05345 2.66977 2.68926 2.67476 2.68750 2.70969 2.70703 2.67887 2.67555 2.66317 2.67473 2.64207 2.64205 2.64088 2.79687 2.66950 2.38055 1.89303 2.59302 2.75449 1.93620 2.98198 2.97120 2.98124 2.86978 2.98488 2.90439 2.08602 2.08400 2.97767 2.08450 2.08551 2.93393 2.08816 2.08279 2.09690 2.08174 1.69181 1.63653 1.98440 1.93060 1.88100 1.86492 2.10205 1.99739 1.88838 2.10509 2.10298 2.06358 1.87553 1.87846 1.90574 1.83048 1.86395 2.09804 1.87238 1.87112 1.86549 1.86723 1.84119 2.13306 1.84068 1.82519 1.92243 1.87339 1.94167 2.04641 1.86993 1.87684 1.86428 1.84935 1.86622 2.12427 1.94691 1.90164 1.91398 1.91397 1.90483 1.88136 1.88301 1.90944 1.88334 1.84119 1.86283 2.07555 1.81458 1.91335 1.91659 1.96048 1.95979 1.89750 1.89159 1.88668 1.89762 1.89877 1.94590 1.94172 2.16463 1.91852 2.20002 1.99498 1.90536 1.89383 1.86019 1.91489 1.89218 2.01135 1.77936 1.90517 1.90665 1.94354 1.90953 1.43559 -2.90534 -0.47700 -0.98985 -3.05244 1.21202 2.85072 0.81979 -1.46253 3.06746 -1.11634 0.96727 -0.01029 3.12601 3.10901 -0.03801 0.13284 -3.01418 -1.37312 0.70803 2.76702 1.60671 -2.59532 -0.53633 -0.99694 -3.00088 1.16165 0.99649 -1.00745 -3.12810 3.09165 1.08771 -1.03294 0.99460 -0.95496 3.12901 -1.02836 -2.97792 1.10605 -3.10678 1.22684 -0.97237 -3.02876 -1.03353 1.09902 -1.03960 0.95563 3.08818 1.09326 3.08849 -1.06215 -0.95678 1.15869 -3.06909 1.07784 -3.08986 -1.03446 -3.04024 -0.92476 1.13064 -1.01992 1.00155 3.08956 -3.01731 -0.99584 1.09218 1.14131 -3.12041 -1.03239 -3.13371 1.08221 -1.06292 1.04118 -1.02609 3.11198 -1.01608 -3.08335 1.05471 1.16676 -3.03205 -0.90902 -0.85321 1.23117 -2.92898 -2.93009 -0.84572 1.27732 -0.82710 1.16289 -3.00918 -2.93352 -0.94353 1.16758 1.30447 -2.98873 -0.87761 -0.00001 0.00002 0.00003 -0.00010 -0.00011 -0.00005 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00002 0.00003 0.00001 -0.00002 0.00003 0.00004 0.00003 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00006 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00004 0.00004 -0.00002 0.00004 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00004 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00000 0.00002 0.00005 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 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0.00002 0.00003 0.00004 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 0.00003 0.00007 0.00002 -0.00005 -0.00001 -0.00007 0.00000 0.00004 -0.00002 -0.00040 -0.00059 -0.00037 -0.00038 -0.00057 -0.00035 -0.00031 -0.00050 -0.00028 -0.00070 0.00031 0.00043 -0.00016 -0.00004 -0.00014 -0.00005 -0.00007 -0.00009 -0.00004 -0.00010 -0.00005 -0.00008 -0.00005 -0.00007 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00007 0.00002 0.00001 -0.00006 0.00015 0.00016 0.00015 0.00006 0.00014 0.00000 -0.00002 0.00000 0.00009 0.00001 0.00001 -0.00015 0.00001 -0.00002 -0.00005 0.00002 0.00025 -0.00009 -0.00014 0.00004 0.00039 -0.00014 -0.00004 0.00005 -0.00010 0.00006 -0.00022 0.00020 -0.00002 0.00005 -0.00002 -0.00003 0.00002 -0.00001 0.00002 0.00003 -0.00009 -0.00001 -0.00001 0.00005 -0.00003 -0.00010 0.00004 0.00004 -0.00004 0.00008 -0.00001 0.00003 0.00004 0.00002 0.00003 -0.00011 -0.00006 0.00008 -0.00009 0.00004 0.00001 0.00003 0.00003 -0.00001 0.00008 0.00003 -0.00001 -0.00011 0.00006 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-0.00049 -0.00052 -0.00056 -0.00035 4.57329 3.55101 3.56600 3.04187 3.05341 2.66964 2.68921 2.67469 2.68741 2.70965 2.70693 2.67881 2.67547 2.66312 2.67466 2.64208 2.64205 2.64087 2.79684 2.66952 2.38054 1.89311 2.59305 2.75450 1.93614 2.98212 2.97136 2.98138 2.86984 2.98502 2.90438 2.08600 2.08400 2.97776 2.08450 2.08551 2.93378 2.08817 2.08277 2.09685 2.08177 1.69207 1.63644 1.98426 1.93064 1.88139 1.86479 2.10201 1.99744 1.88828 2.10515 2.10276 2.06378 1.87551 1.87851 1.90573 1.83045 1.86397 2.09803 1.87240 1.87115 1.86541 1.86722 1.84118 2.13311 1.84065 1.82509 1.92246 1.87343 1.94163 2.04650 1.86992 1.87688 1.86432 1.84936 1.86625 2.12416 1.94685 1.90173 1.91389 1.91400 1.90484 1.88139 1.88303 1.90944 1.88342 1.84122 1.86282 2.07544 1.81464 1.91332 1.91660 1.96040 1.95983 1.89749 1.89158 1.88666 1.89765 1.89875 1.94591 1.94173 2.16469 1.91846 2.20003 1.99503 1.90533 1.89397 1.86007 1.91491 1.89210 2.01128 1.77919 1.90511 1.90696 1.94350 1.90956 1.43609 -2.90448 -0.47632 -0.98909 -3.05191 1.21263 2.85297 0.82213 -1.46030 3.06563 -1.11824 0.96535 -0.00993 3.12609 3.10942 -0.03789 0.13302 -3.01429 -1.37307 0.70795 2.76692 1.60695 -2.59522 -0.53625 -0.99626 -3.00023 1.16228 0.99716 -1.00681 -3.12748 3.09232 1.08835 -1.03232 0.99474 -0.95476 3.12917 -1.02821 -2.97770 1.10623 -3.10660 1.22709 -0.97217 -3.02923 -1.03399 1.09855 -1.04010 0.95515 3.08768 1.09278 3.08802 -1.06263 -0.95586 1.15968 -3.06808 1.07873 -3.08892 -1.03349 -3.03927 -0.92373 1.13170 -1.02034 1.00117 3.08913 -3.01775 -0.99624 1.09171 1.14090 -3.12078 -1.03283 -3.13371 1.08224 -1.06285 1.04109 -1.02614 3.11195 -1.01623 -3.08346 1.05463 1.16702 -3.03178 -0.90876 -0.85301 1.23137 -2.92879 -2.92985 -0.84547 1.27755 -0.82784 1.16211 -3.00976 -2.93419 -0.94424 1.16709 1.30395 -2.98929 -0.87796 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000017 0.004914 0.001117 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.468419e-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 1 1 2 2 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 17 18 21 21 21 22 22 23 24 25 26 26 26 27 28 28 31 31 31 32 32 2 32 18 19 20 22 22 23 23 24 24 25 25 27 27 29 29 29 28 30 30 42 30 31 39 23 24 25 26 27 28 33 34 29 35 36 32 37 38 40 41 2.4205 1.879 1.8868 1.6098 1.6158 1.4128 1.4231 1.4154 1.4222 1.4339 1.4325 1.4176 1.4158 1.4093 1.4154 1.3981 1.3981 1.3975 1.48 1.4126 1.2597 1.0018 1.3722 1.4576 1.0246 1.578 1.5723 1.5776 1.5186 1.5795 1.5369 1.1039 1.1028 1.5757 1.1031 1.1036 1.5526 1.105 1.1022 1.1096 1.1016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 2 1 1 1 18 18 19 28 2 30 30 31 3 3 3 4 4 23 5 5 5 6 6 22 7 7 7 8 8 22 9 9 9 10 10 23 24 24 24 28 28 33 11 11 11 12 12 25 16 16 16 26 26 35 13 13 13 14 14 15 16 16 17 21 21 21 32 32 37 1 1 1 31 31 40 1 2 2 2 2 2 2 16 18 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 32 18 19 20 19 20 20 30 42 31 39 39 4 23 24 23 24 24 6 22 25 22 25 25 8 22 26 22 26 26 10 23 27 23 27 27 28 33 34 33 34 34 12 25 29 25 29 29 26 35 36 35 36 36 14 15 27 15 27 27 17 21 21 32 37 38 37 38 38 31 40 41 40 41 41 96.9337 93.7662 113.698 110.6152 107.7735 106.8522 120.4389 114.442 108.1961 120.6129 120.4921 118.2346 107.4599 107.6279 109.1911 104.8786 106.7963 120.2088 107.2797 107.2074 106.8849 106.9842 105.4925 122.2152 105.4631 104.5759 110.147 107.3373 111.2493 117.2508 107.139 107.5352 106.8156 105.9597 106.9266 121.7117 111.5496 108.9561 109.6628 109.6622 109.1386 107.7941 107.8884 109.4031 107.9077 105.4927 106.7324 118.9201 103.9677 109.6266 109.8128 112.3273 112.2876 108.7185 108.3802 108.0987 108.7256 108.7914 111.492 111.2521 124.0243 109.923 126.0519 114.304 109.1689 108.5085 106.581 109.7152 108.4137 115.2416 101.9496 109.1583 109.2428 111.3565 109.4082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 32 2 2 2 1 19 20 30 30 30 28 28 31 31 39 39 30 30 30 39 39 39 3 3 3 4 4 4 24 24 24 3 3 3 4 4 4 23 23 23 5 5 5 6 6 6 22 22 22 7 7 7 8 8 8 22 22 22 9 9 9 10 10 10 23 23 23 24 24 24 33 33 33 34 34 34 11 11 11 12 12 12 25 25 25 21 21 21 37 37 37 38 38 1 1 1 1 1 1 2 2 2 16 16 16 16 16 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 31 31 2 2 2 32 32 32 18 18 18 28 28 28 30 30 30 30 30 30 31 31 31 31 31 31 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 18 19 20 31 40 41 42 42 42 26 35 36 17 21 16 17 16 17 32 37 38 32 37 38 5 6 25 5 6 25 5 6 25 7 8 26 7 8 26 7 8 26 9 10 27 9 10 27 9 10 27 28 33 34 28 33 34 28 33 34 11 12 29 11 12 29 11 12 29 16 35 36 16 35 36 16 35 36 13 14 15 13 14 15 13 14 15 1 40 41 1 40 41 1 40 82.2531 -166.4636 -27.3299 -56.7143 -174.8921 69.4435 163.3345 46.9703 -83.7966 175.7525 -63.9615 55.4204 -0.5894 179.1071 178.1332 -2.178 7.6112 -172.7 -78.6741 40.5674 158.5388 92.0576 -148.7009 -30.7295 -57.1204 -171.9377 66.5577 57.0947 -57.7225 -179.2272 177.1387 62.3214 -59.1832 56.9864 -54.7152 179.2791 -58.9206 -170.6223 63.372 -178.0055 70.2928 -55.7129 -173.5349 -59.2166 62.9695 -59.5649 54.7534 176.9395 62.639 176.9573 -60.8566 -54.8197 66.3883 -175.846 61.7559 -177.0361 -59.2703 -174.1927 -52.9847 64.7811 -58.4371 57.3844 177.0188 -172.8789 -57.0574 62.5771 65.3925 -178.7861 -59.1516 -179.5485 62.0059 -60.9007 59.6552 -58.7904 178.303 -58.2172 -176.6628 60.4306 66.8505 -173.7236 -52.0827 -48.8852 70.5407 -167.8184 -167.8819 -48.456 73.1849 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 537.2306415999998 AuxInfo=1/0/N:26,31,28,32,30,24,22,23,25,27,29,7,8,3,4,5,6,9,10,11,12,13,14,15,21,17,18,19,20,16,1,2/E:(12,13)(14,15)(16,17)(18,19)(20,21)(22,23,24)(28,29)/CRV:5.3,26.1,28.1,29.1/rA:42SSFFFFFFFFFFFFFOO1OO1O1NCCCCCCCCC3CCHHHHHHHHHH/rB:s1;;;;;;;;;;;;;;;;s2;s2;s2;;s3s4;s5s6s22;s7s8s22;s9s10s23;s24;s11s12s25;s16s26;s13s14s15s27;s16s17s21;s21;s1s31;s26;s26;s28;s28;s31;s31;s21;s32;s32;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.094113 0.000000 10.670744 11.938809 0.000000 9.812447 11.345467 2.165937 0.000000 10.637637 11.889839 2.712336 2.622096 0.000000 8.507243 9.808704 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4.219081 4.275468 5.110654 6.804482 6.909022 7.746672 9.546074 9.054190 8.523794 0.000000 4.463638 5.922123 7.596489 7.065145 8.781979 7.054786 5.275257 5.307662 6.665301 8.674935 8.061108 9.059752 10.873794 10.777770 10.062931 2.360920 0.000000 3.165224 1.886818 10.153782 8.805459 9.869392 7.599381 8.594308 8.429908 8.137797 9.239140 10.623467 10.714361 12.908859 11.932563 12.057353 4.500258 5.290687 0.000000 3.403234 1.609773 12.298390 11.168058 11.796088 9.523202 10.974461 10.386954 9.630181 10.608839 12.270155 11.926028 14.368200 13.384316 13.864137 6.876860 7.324197 2.829448 0.000000 3.350150 1.615816 12.485191 11.284424 12.501826 10.248923 10.628866 10.461893 10.436096 11.774981 12.806158 12.940972 15.239042 14.466272 14.518730 6.428950 6.202766 2.817558 2.799600 0.000000 3.212594 3.888400 8.448129 7.400238 8.951020 6.877591 6.396427 6.434014 7.035688 8.681956 9.033044 9.654752 11.660855 11.120203 10.752752 2.280225 2.346136 2.987805 5.298788 4.271503 0.000000 9.182519 10.249338 1.412784 1.423095 2.411429 2.413232 2.379694 2.422090 3.170194 3.892390 3.325729 4.769677 5.376696 4.874979 3.740950 5.014702 6.714371 8.813885 10.986980 11.221886 7.279343 0.000000 9.180700 10.168172 2.415839 2.380861 1.415424 1.422161 3.873683 3.205235 2.417855 2.392020 3.218594 3.884391 4.763887 3.746420 3.356428 5.542726 7.456809 8.765136 10.685741 11.313574 7.693212 1.577994 0.000000 8.017170 9.251706 2.434838 2.406337 3.887936 3.119754 1.433906 1.432501 3.202206 4.703374 3.716614 5.245644 6.287709 6.075427 4.993053 3.758648 5.211406 7.928740 10.139100 10.128171 6.034100 1.572292 2.731096 0.000000 9.067830 10.284555 3.204544 3.885540 2.406115 2.389552 4.751946 3.287404 1.417595 1.415841 2.441316 2.385928 3.875529 3.057922 3.265941 6.046203 7.764183 9.095904 10.688231 11.541442 8.090474 2.762815 1.577602 3.474830 0.000000 6.716877 7.789922 3.830085 3.034210 4.570251 3.011669 2.421226 2.436214 3.447283 4.994117 4.869721 5.960199 7.408888 6.911398 6.195474 2.377143 4.238761 6.419045 8.694098 8.666649 4.646108 2.639113 3.313845 1.518622 4.036362 0.000000 10.168470 11.586494 3.303409 4.766095 3.151581 3.890140 5.284078 3.661048 2.408324 2.408681 1.409287 1.415404 2.419122 2.460049 2.456060 7.201953 8.644024 10.495604 12.013073 12.828284 9.280989 3.520987 2.757431 4.235373 1.579531 5.148127 0.000000 5.871326 7.141795 4.954398 4.376563 6.066159 4.501035 2.877375 2.965085 4.430423 6.288077 5.748427 6.904529 8.483569 8.233181 7.441242 1.480039 2.746743 5.963854 8.248704 7.840005 3.628887 3.978730 4.777075 2.526457 5.287746 1.536935 6.243006 0.000000 11.673176 12.988544 3.664123 5.207725 3.148007 4.674877 6.142057 4.910035 3.879840 3.098269 2.415489 2.402175 1.398126 1.398112 1.397494 8.521944 10.046793 11.807986 13.375817 14.235760 10.661147 4.213040 3.443692 5.282166 2.717535 6.324098 1.575714 7.531105 0.000000 3.976310 5.133276 7.371882 6.549623 8.193039 6.286218 5.211273 5.251169 6.225437 8.053450 7.953209 8.785583 10.673444 10.321075 9.769783 1.412639 1.259732 4.230096 6.473557 5.582517 1.372169 6.311132 6.893172 4.938031 7.282306 3.692686 8.347947 2.432337 9.730949 0.000000 2.903263 3.474023 9.796733 8.818361 10.390253 8.315713 7.640042 7.656472 8.311664 10.023768 10.272166 10.865460 12.940279 12.481737 12.119261 3.661425 2.865869 3.226082 5.050312 3.393299 1.457615 8.674998 9.112778 7.366034 9.436349 6.036175 10.573149 4.884651 11.994542 2.458561 0.000000 1.878953 3.238382 10.371662 9.646289 10.950313 8.866284 8.372517 7.992828 8.430053 10.223519 10.436847 10.823429 13.068066 12.720444 12.507632 4.440121 3.398685 3.708996 4.674404 3.331390 2.529418 9.298489 9.608945 7.959475 9.683138 6.699341 10.727464 5.534693 12.226390 3.248774 1.552569 0.000000 7.084871 7.833417 4.118317 2.679093 4.564580 2.975595 2.719992 3.376262 4.207275 5.369239 5.618317 6.696525 7.976308 7.255302 6.524315 2.601516 4.666005 6.280234 8.735549 8.645362 4.725491 2.834045 3.516877 2.147993 4.558542 1.103876 5.779717 2.173114 6.791460 3.960129 6.152486 7.020253 0.000000 6.282382 7.370644 4.189863 3.507323 4.395170 2.515806 3.370568 2.691967 2.731043 4.265131 4.727471 5.398132 7.139168 6.485695 6.133165 2.580776 4.581296 6.059028 8.114065 8.416599 4.677115 2.933505 3.054825 2.156254 3.493979 1.102803 4.765369 2.165578 6.037557 3.898209 6.074682 6.567881 1.782908 0.000000 6.548373 7.737182 5.101930 4.490531 6.538075 5.195960 2.598182 3.393076 5.303602 7.110944 6.235343 7.651310 8.988542 8.845163 7.804157 2.122266 2.769588 6.539581 8.958620 8.247534 3.977049 4.283494 5.354545 2.828846 6.025557 2.206137 6.874308 1.103069 8.061475 2.736750 5.109962 5.921394 2.537589 3.101639 0.000000 5.693502 7.295377 5.139849 5.021130 6.408495 4.942734 3.258848 2.686819 4.213451 6.306497 5.420078 6.523230 8.229870 8.206825 7.458293 2.125020 2.648549 6.355662 8.378816 8.036168 3.949762 4.335611 5.050603 2.819843 5.250057 2.206053 6.024269 1.103603 7.415286 2.676395 5.045098 5.402827 3.108041 2.539070 1.793333 0.000000 3.828404 4.496096 9.934473 9.021342 10.788297 8.824207 7.588521 7.794543 8.787738 10.602934 10.518080 11.308453 13.267849 12.941586 12.397647 3.974898 2.622712 4.262505 6.092066 4.162294 2.098436 8.901717 9.511746 7.513544 9.894081 6.295478 10.950371 4.992999 12.356958 2.637753 1.105009 2.147250 6.417254 6.506114 4.993808 5.135323 0.000000 3.235097 2.973032 10.510752 9.345310 10.922023 8.788344 8.388881 8.512133 9.026707 10.588545 11.102878 11.629572 13.712226 13.110746 12.818141 4.349948 3.886569 2.742921 4.568789 2.587129 2.087915 9.323873 9.701333 8.103894 10.097056 6.704092 11.319890 5.684438 12.707273 3.326498 1.102167 2.186268 6.674526 6.712336 5.897536 5.970282 1.790315 0.000000 3.258714 3.487818 8.427050 7.209818 8.615787 6.449330 6.587968 6.590166 6.857165 8.293822 9.051068 9.517901 11.554363 10.823158 10.606812 2.419101 3.245862 2.201223 4.745516 4.106776 1.024592 7.165014 7.414675 6.080971 7.845887 4.600643 9.147191 3.893090 10.487001 2.087920 2.141843 3.093864 4.549850 4.483289 4.378079 4.338619 2.971217 2.353607 0.000000 2.371735 4.232271 9.921731 9.422666 10.708590 8.734170 7.916853 7.412910 8.019104 9.960064 9.838791 10.301677 12.515690 12.347137 12.050451 4.303682 2.883385 4.587424 5.571904 4.432623 2.845952 8.950911 9.329170 7.539544 9.316256 6.417159 10.234719 5.151680 11.757373 3.078312 2.185707 1.109631 6.886216 6.326939 5.522668 4.829396 2.430175 3.093085 3.580501 0.000000 2.470343 3.393325 11.447825 10.711484 12.048987 9.955831 9.390604 9.051705 9.511404 11.301540 11.499268 11.870418 14.135456 13.808850 13.601075 5.493546 4.277710 4.258630 4.790348 3.053970 3.469949 10.385495 10.710009 9.030955 10.775860 7.779373 11.805918 6.580583 13.312812 4.249873 2.206744 1.101612 8.073839 7.667493 6.895096 6.439556 2.543670 2.485344 4.003168 1.804777 0.000000 4.087286 2.396674 10.601516 9.102537 10.115875 7.857165 9.141388 9.070692 8.654584 9.551006 11.186507 11.220694 13.366539 12.244264 12.440824 5.193574 6.170666 1.001751 2.916543 3.177674 3.839185 9.226272 9.106567 8.466582 9.511791 6.952295 10.970942 6.648431 12.214115 5.063268 4.099470 4.663465 6.685860 6.579913 7.203869 7.133631 5.079196 3.466391 2.979967 5.574498 5.126683 0.000000 0.2246489 0.0393505 0.0371902 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= 315 315 316 316 316 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 24310 NPrTT= 125950 LenC2= 15861 LenP2D= 47069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 2.03D-03 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 313 313 314 314 314 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2946.54684656310 -2944.61313831958 1.933708243516 -2946.73730446310 -2.124166143516 -2947.19006745567 -0.452762992570 -2947.35180629683 -0.161738841167 -2947.47151904678 -0.119712749947 -2947.47475967315 -0.003240626370 -2947.47569021805 -0.000930544902 -2947.47587037220 -0.000180154142 -2947.47589197685 -0.000021604651 -2947.47623110046 -0.000339123612 -2947.47622920275 0.000001897710 -2947.47623294817 -0.000003745420 -2947.47623420492 -0.000001256753 -2947.47623437353 -0.000000168611 -2947.47623439561 -0.000000022076 -2947.47623439702 -0.000000001414 -2947.47623439681 0.000000000210 -2947.47623439709 -0.000000000279 -2947.47623440 19 2.941025510734e+03 -1.549090618876e+04 5.347180320705e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403114 IEndB= 403114 NGot= 939524096 MDV= 939264715 LenX= 939264715 LenY= 939137538 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. 8.24609047e-01 2.38468221e-01 1.24936619e+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 16 16 9 9 9 9 9 9 9 9 9 9 9 9 9 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.041046004 0.036305262 0.080786730 -0.024923111 0.015365267 0.051827735 -0.037392002 0.008042826 -0.026531996 0.004705994 0.027457508 0.037962584 -0.029340241 0.001314106 0.029114841 0.039735161 -0.006938624 0.025999614 -0.011086400 0.050611792 -0.014848748 -0.005101557 -0.029709568 -0.047840061 0.038141179 -0.006245833 -0.019321248 -0.007978553 -0.033329188 0.029031992 0.002856247 0.032894012 -0.031266772 0.006882411 -0.042047366 -0.016797842 -0.023012551 -0.004562032 -0.036887550 -0.004704354 -0.039195638 0.027304938 -0.019261563 0.038753329 0.010763007 -0.002327934 -0.008898282 0.036682424 0.005138998 0.011446256 -0.043536371 -0.007071227 -0.047891196 0.070140598 -0.102157422 -0.054120761 -0.133792795 0.166937540 0.046160356 -0.037848671 -0.012238229 0.000866275 0.009694195 0.013439687 -0.002633450 -0.006828300 -0.002179504 0.005810400 -0.009436500 0.047251427 -0.004757616 0.029134976 -0.005988859 0.004833587 -0.000150581 0.003981862 -0.006076657 0.023683615 -0.001408959 -0.002675812 0.003360617 -0.023721669 0.006751348 -0.024662795 -0.004808144 0.003595914 0.003070734 0.020014796 -0.005910168 0.023314809 -0.002908368 0.000948580 0.007269927 0.012408706 0.002731892 -0.034701179 -0.001628391 0.003753217 0.004150191 -0.001113444 -0.004649574 0.002011255 0.000367486 0.004284151 -0.005864127 0.000397887 -0.001146929 -0.006860043 0.002507385 0.000666755 -0.006657748 0.005703597 0.002363689 0.003859057 -0.004155412 -0.001628730 0.003450710 -0.003744072 0.000311180 -0.004636937 0.006060290 0.002436724 -0.001808927 0.002767317 -0.005287000 -0.002335356 0.166937540 0.031340775 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2947.63580285872 -2947.63582293621 -0.000020077487 -2947.63582115922 0.000001776987 -2947.63582296296 -0.000001803742 -2947.63582316564 -0.000000202677 -2947.63582318109 -0.000000015451 -2947.63582319077 -0.000000009679 -2947.63582319083 -0.000000000059 -2947.63582319083 -0.000000000001 -2947.63582319092 -0.000000000088 -2947.63582319 10 2.936648948453e+03 -1.531005662559e+04 5.260460386394e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403114 IEndB= 403114 NGot= 939524096 MDV= 939264715 LenX= 939264715 LenY= 939137538 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. (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 V V V V V V V V V V V V V V V V V V -88.344195 -88.152557 -24.360904 -24.358925 -24.358662 -24.358443 -24.358318 -24.357928 -24.357453 -24.356097 -24.355222 -24.345871 -24.344487 -24.324494 -24.320841 -18.835775 -18.830191 -18.828163 -18.821481 -18.764565 -14.048390 -10.216127 -10.173922 -10.171952 -10.170229 -10.155295 -10.131114 -10.062539 -9.985016 -9.971594 -9.970489 -9.959277 -7.934663 -7.751198 -5.954720 -5.953533 -5.951128 -5.776770 -5.770200 -5.758788 -1.254339 -1.236630 -1.222336 -1.210762 -1.201708 -1.176833 -1.175106 -1.170839 -1.169087 -1.165261 -1.162682 -1.152935 -1.126848 -1.035649 -1.026581 -0.949695 -0.946457 -0.941302 -0.877175 -0.821801 -0.796644 -0.771719 -0.764879 -0.732898 -0.701148 -0.689709 -0.665956 -0.653238 -0.630815 -0.617803 -0.593425 -0.590911 -0.588556 -0.585968 -0.575895 -0.572030 -0.569019 -0.558102 -0.549884 -0.549115 -0.539825 -0.536473 -0.532933 -0.521911 -0.517945 -0.506641 -0.487994 -0.470525 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35 36 37 38 39 40 41 42 S S F F F F F F F F F F F F F O O O O O N C C C C C C C C C C C H H H H H H H H H H 0.161851 0.937572 -0.111932 -0.110129 -0.103936 -0.112282 -0.135374 -0.134611 -0.107146 -0.101895 -0.096323 -0.107340 -0.102353 -0.104862 -0.112669 -0.264772 -0.251534 -0.592254 -0.488049 -0.490960 -0.367809 0.183263 0.211494 0.275199 0.215508 -0.523261 0.162106 -0.261609 0.338424 0.279297 -0.389316 -0.646140 0.266989 0.262164 0.249030 0.250442 0.282078 0.248692 0.335318 0.325418 0.307142 0.424569 0.00000 -24.35844 -24.35832 -24.35793 -24.35745 -24.35610 -24.35522 -24.34587 -24.34449 -24.32449 -24.32084 -18.83577 -18.83019 -18.82816 -18.82148 -18.76456 -14.04839 -10.21613 -10.17392 -10.17195 -10.17023 -10.15530 -10.13111 -10.06254 -9.98502 -9.97159 -9.97049 -9.95928 -7.93466 -7.75120 -5.95472 -5.95353 -5.95113 -5.77677 -5.77020 -5.75879 -1.25434 -1.23663 -1.22234 -1.21076 -1.20171 -1.17683 -1.17511 -1.17084 -1.16909 -1.16526 -1.16268 -1.15293 -1.12685 -1.03565 -1.02658 -0.94969 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5PZ 6PX 6PY 6PZ 7 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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0.37371 0.41916 1.13105 0.86119 1.03372 0.92108 1.42801 1.17718 1.29499 0.48051 0.36413 0.43299 1.13105 0.86118 1.03597 0.91016 1.26247 1.40594 1.23541 0.40490 0.48779 0.38604 1.13105 0.86118 1.03623 0.90776 1.40865 1.24761 1.24797 0.48679 0.40053 0.39552 1.13105 0.86118 1.03559 0.91117 1.40152 1.14524 1.35727 0.48407 0.34132 0.45558 1.13238 0.85933 0.94857 0.89305 0.96418 1.25625 1.20168 0.17769 0.45026 0.41157 1.13252 0.85920 0.97303 0.85635 1.28154 1.06569 1.03554 0.44184 0.36066 0.27793 1.13263 0.85926 0.96078 0.95988 1.11261 1.23128 0.99627 0.49790 0.54503 0.30265 1.13293 0.85879 0.99123 1.01435 1.22965 0.86079 1.14915 0.47856 0.29228 0.46150 1.13291 0.85884 0.98739 1.01470 0.97200 1.08257 1.18952 0.34379 0.41149 0.48116 1.15909 0.83122 0.82167 0.70285 0.94494 1.12497 1.06098 0.07285 0.36642 0.26838 1.17471 0.81370 0.78540 0.48239 0.79844 0.82699 0.74765 0.06437 0.06339 0.02416 1.17472 0.81377 0.78943 0.46722 0.67856 0.92072 0.77334 0.03513 0.02175 0.07374 1.17476 0.81372 0.78924 0.45550 0.95825 0.68178 0.72087 0.03904 0.02895 0.03739 1.17471 0.81379 0.79041 0.45929 0.78710 0.77189 0.81476 0.05856 0.07021 0.00720 1.17418 0.81417 0.72706 0.64349 0.82748 0.95142 0.93341 0.04716 0.20731 0.17384 1.17469 0.81381 0.79197 0.45634 0.93013 0.67465 0.77637 0.06306 0.03164 0.08018 1.17438 0.81418 0.74425 0.63450 0.71543 0.94896 0.92461 0.01183 0.17274 0.12264 1.17482 0.81395 0.82246 0.27659 0.85818 0.71156 0.73348 0.08619 0.08049 0.06937 1.17452 0.81435 0.80132 0.13329 0.82775 0.80986 0.83363 0.06652 0.13412 0.10044 1.17430 0.81429 0.73229 0.61944 0.81123 0.92569 0.90375 0.08409 0.16732 0.15537 1.17439 0.81416 0.72423 0.78934 0.96067 0.76367 0.90671 0.29912 0.08125 0.18202 0.50320 0.22153 0.50415 0.22767 0.51080 0.23259 0.51002 0.23464 0.50740 0.21818 0.50912 0.21771 0.47637 0.14471 0.49691 0.18468 0.50558 0.18581 0.46992 0.13791 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 S S F F F F F F F F F F F F F O O O O O N C C C C C C C C C C C H H H H H H H H H H 0.149490 0.962404 -0.126676 -0.134351 -0.124291 -0.133256 -0.162509 -0.160383 -0.131299 -0.118157 -0.115395 -0.124837 -0.120910 -0.123294 -0.124003 -0.294965 -0.284294 -0.598305 -0.469226 -0.474368 -0.353370 0.218792 0.251623 0.300493 0.252087 -0.499520 0.207165 -0.263516 0.372915 0.304196 -0.387774 -0.695562 0.275272 0.268177 0.256609 0.255342 0.274415 0.273170 0.378918 0.318412 0.308613 0.392168 0.00000 7.74760151e-01 1.73063299e-01 4.99030981e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9692 0.4399 1.2684 2.3833 -211.4684 -214.6624 -193.1752 14.7341 1.6605 3.7053 -5.0331 -8.2270 13.2601 14.7341 1.6605 3.7053 -524.7594 72.8997 -2.4655 -184.5590 131.2630 -33.9492 -56.1465 0.2866 -3.3063 11.9691 -29366.8274 -3461.4581 -1573.4625 1557.7388 -98.7419 757.2388 150.7241 442.6322 53.5201 -5590.1601 -4400.6871 -859.7191 48.4757 86.7153 81.0215 0 -2947.6358232 7.231E-9 2.773E-5 -3.741981,-6.1166094,9.8585904,10.954436,1.234577,2.7547955 C01 [X(C11H10F13N1O5S2)] 0.7747602 0.1730633 0.499031 @ -0.000006485 0.000003759 0.000016898 0.000069882 -0.000060354 0.000033310 0.000039363 -0.000012990 0.000012478 -0.000003868 -0.000002855 -0.000016030 0.000022369 0.000004252 -0.000028213 -0.000015341 0.000001636 -0.000004618 -0.000005202 -0.000009190 -0.000008076 0.000012400 0.000006909 0.000020620 -0.000016459 0.000002273 0.000008469 0.000001376 0.000024538 -0.000002042 0.000004753 -0.000019401 0.000017195 0.000004790 -0.000002074 0.000010099 -0.000015314 -0.000001463 -0.000016774 0.000000970 0.000002825 0.000004720 -0.000003063 0.000008568 0.000006201 0.000007447 0.000018638 0.000004399 0.000004960 0.000015237 -0.000026453 -0.000054944 -0.000007091 -0.000013038 0.000023161 0.000098051 -0.000020760 -0.000078461 -0.000075632 0.000009017 0.000054572 -0.000020379 0.000018711 -0.000056551 0.000054212 0.000003579 -0.000030221 0.000007427 0.000053843 0.000010232 0.000007623 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AuxInfo=1/0/N:26,31,28,32,30,24,22,23,25,27,29,7,8,3,4,5,6,9,10,11,12,13,14,15,21,17,16,1;18,19,20,2/E:(12,13)(14,15)(16,17)(18,19)(20,21)(22,23,24);(2,3)/CRV:5.3,26.1,28.1;2.1,3.1,4.3/rA:42S1S3FFFFFFFFFFFFFOO1OO1O1NCCCCCCCCC3CCHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;s2;s2;s2;;s3s4;s5s6s22;s7s8s22;s9s10s23;s24;s11s12s25;s16s26;s13s14s15s27;s16s17s21;s21;s1s31;s26;s26;s28;s28;s31;s31;s21;s32;s32;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000174264 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C11H10F13NO5S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 537.2306415999998 0 1 AuxInfo=1/0/N:26,31,28,32,30,24,22,23,25,27,29,7,8,3,4,5,6,9,10,11,12,13,14,15,21,17,16,1;18,19,20,2/E:(12,13)(14,15)(16,17)(18,19)(20,21)(22,23,24);(2,3)/CRV:5.3,26.1,28.1;2.1,3.1,4.3/rA:42S1S3FFFFFFFFFFFFFOO1OO1O1NCCCCCCCCC3CCHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;s2;s2;s2;;s3s4;s5s6s22;s7s8s22;s9s10s23;s24;s11s12s25;s16s26;s13s14s15s27;s16s17s21;s21;s1s31;s26;s26;s28;s28;s31;s31;s21;s32;s32;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25592.inp" -scrdir="/scratch/" chk=000174264-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 000174264 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 32 32 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000316 0.000074 0.105080 0.026527 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.576294e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 4165.3115161994 356 832 356 136 136 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 42 42 42 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 0 537.2306415999998 AuxInfo=1/0/N:26,31,28,32,30,24,22,23,25,27,29,7,8,3,4,5,6,9,10,11,12,13,14,15,21,17,16,1;18,19,20,2/E:(12,13)(14,15)(16,17)(18,19)(20,21)(22,23,24);(2,3)/CRV:5.3,26.1,28.1;2.1,3.1,4.3/rA:42S1S3FFFFFFFFFFFFFOO1OO1O1NCCCCCCCCC3CCHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;s2;s2;s2;;s3s4;s5s6s22;s7s8s22;s9s10s23;s24;s11s12s25;s16s26;s13s14s15s27;s16s17s21;s21;s1s31;s26;s26;s28;s28;s31;s31;s21;s32;s32;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.420453 0.000000 10.324165 11.534977 0.000000 9.624680 10.403201 2.286400 0.000000 10.498330 11.348804 2.746434 2.697955 0.000000 8.335309 9.075105 3.626548 2.703283 2.285128 0.000000 8.727587 9.937087 2.727043 2.706675 4.771732 4.335603 0.000000 7.982462 9.530777 2.758900 3.634841 4.424201 3.838842 2.281108 0.000000 7.794695 9.180678 3.828215 4.376869 3.624367 2.741317 4.583248 2.735471 0.000000 9.382089 10.412326 4.421577 4.745228 2.730425 2.661843 6.019209 4.636128 2.279720 0.000000 10.097172 11.677454 2.800357 4.684909 3.817220 4.447659 4.524632 2.862131 2.785827 3.636757 0.000000 10.093609 11.621296 4.664022 6.046710 4.353336 4.750240 6.380073 4.452086 2.704183 2.702191 2.283608 0.000000 12.517111 13.985709 4.631891 6.442432 4.531728 6.008145 7.048920 5.680255 4.808754 4.239068 2.862993 2.673033 0.000000 12.008466 13.144614 4.593514 5.668847 3.151021 4.706847 7.052213 5.882244 4.337205 2.779500 3.649056 2.929506 2.267644 0.000000 12.126430 13.364438 2.897093 4.516254 2.782455 4.706058 5.592309 4.865573 4.487367 3.876617 2.770612 3.630982 2.263119 2.272986 0.000000 4.725969 5.736707 6.168028 5.220856 6.814627 4.898681 4.219081 4.275468 5.110654 6.804483 6.909022 7.746673 9.546075 9.054190 8.523794 0.000000 4.463638 5.922123 7.596489 7.065145 8.781978 7.054787 5.275256 5.307662 6.665301 8.674935 8.061108 9.059752 10.873794 10.777770 10.062930 2.360920 0.000000 3.165224 1.886818 10.153782 8.805459 9.869392 7.599382 8.594308 8.429908 8.137797 9.239140 10.623468 10.714362 12.908859 11.932563 12.057353 4.500258 5.290687 0.000000 3.403233 1.609773 12.298389 11.168058 11.796087 9.523202 10.974461 10.386953 9.630181 10.608839 12.270154 11.926028 14.368200 13.384315 13.864136 6.876860 7.324197 2.829448 0.000000 3.350149 1.615816 12.485190 11.284423 12.501825 10.248923 10.628866 10.461892 10.436095 11.774981 12.806158 12.940972 15.239042 14.466272 14.518729 6.428950 6.202765 2.817557 2.799600 0.000000 3.212595 3.888400 8.448128 7.400238 8.951019 6.877591 6.396426 6.434014 7.035688 8.681956 9.033044 9.654753 11.660856 11.120202 10.752752 2.280225 2.346136 2.987806 5.298788 4.271503 0.000000 9.182519 10.249338 1.412784 1.423095 2.411429 2.413231 2.379694 2.422090 3.170193 3.892390 3.325730 4.769677 5.376697 4.874978 3.740950 5.014702 6.714371 8.813885 10.986979 11.221885 7.279343 0.000000 9.180701 10.168172 2.415839 2.380861 1.415424 1.422161 3.873683 3.205235 2.417854 2.392021 3.218594 3.884391 4.763887 3.746420 3.356428 5.542726 7.456808 8.765136 10.685740 11.313574 7.693212 1.577994 0.000000 8.017171 9.251706 2.434838 2.406336 3.887935 3.119753 1.433906 1.432502 3.202206 4.703374 3.716615 5.245645 6.287710 6.075426 4.993053 3.758649 5.211406 7.928741 10.139100 10.128170 6.034100 1.572292 2.731095 0.000000 9.067830 10.284555 3.204544 3.885539 2.406115 2.389552 4.751947 3.287404 1.417595 1.415841 2.441317 2.385929 3.875529 3.057922 3.265941 6.046203 7.764183 9.095904 10.688230 11.541441 8.090473 2.762815 1.577602 3.474830 0.000000 6.716878 7.789921 3.830085 3.034211 4.570251 3.011669 2.421226 2.436213 3.447282 4.994117 4.869721 5.960199 7.408888 6.911398 6.195473 2.377143 4.238761 6.419045 8.694097 8.666648 4.646108 2.639113 3.313844 1.518622 4.036362 0.000000 10.168471 11.586494 3.303409 4.766095 3.151582 3.890141 5.284078 3.661048 2.408325 2.408681 1.409287 1.415404 2.419122 2.460049 2.456060 7.201954 8.644025 10.495604 12.013073 12.828284 9.280989 3.520988 2.757431 4.235374 1.579532 5.148128 0.000000 5.871327 7.141795 4.954397 4.376563 6.066159 4.501035 2.877375 2.965085 4.430423 6.288078 5.748427 6.904530 8.483570 8.233181 7.441241 1.480040 2.746743 5.963855 8.248704 7.840004 3.628887 3.978730 4.777075 2.526457 5.287746 1.536935 6.243006 0.000000 11.673177 12.988545 3.664124 5.207725 3.148007 4.674877 6.142057 4.910035 3.879841 3.098269 2.415489 2.402176 1.398126 1.398112 1.397493 8.521945 10.046793 11.807986 13.375817 14.235760 10.661147 4.213041 3.443693 5.282167 2.717536 6.324098 1.575715 7.531106 0.000000 3.976311 5.133275 7.371881 6.549623 8.193038 6.286218 5.211273 5.251169 6.225436 8.053450 7.953209 8.785584 10.673444 10.321074 9.769782 1.412638 1.259732 4.230095 6.473557 5.582517 1.372168 6.311132 6.893172 4.938031 7.282305 3.692686 8.347947 2.432337 9.730949 0.000000 2.903263 3.474022 9.796733 8.818362 10.390253 8.315714 7.640042 7.656472 8.311664 10.023769 10.272166 10.865461 12.940279 12.481737 12.119260 3.661425 2.865869 3.226082 5.050311 3.393298 1.457615 8.674998 9.112778 7.366034 9.436348 6.036175 10.573149 4.884651 11.994542 2.458562 0.000000 1.878953 3.238381 10.371662 9.646290 10.950312 8.866284 8.372517 7.992828 8.430053 10.223519 10.436847 10.823429 13.068066 12.720444 12.507631 4.440121 3.398685 3.708995 4.674403 3.331389 2.529418 9.298488 9.608945 7.959475 9.683137 6.699341 10.727464 5.534693 12.226390 3.248774 1.552569 0.000000 7.084872 7.833417 4.118316 2.679093 4.564579 2.975595 2.719991 3.376262 4.207275 5.369239 5.618318 6.696526 7.976309 7.255302 6.524315 2.601516 4.666005 6.280234 8.735549 8.645362 4.725491 2.834045 3.516877 2.147993 4.558542 1.103877 5.779718 2.173115 6.791460 3.960129 6.152486 7.020253 0.000000 6.282382 7.370644 4.189862 3.507323 4.395170 2.515806 3.370568 2.691967 2.731043 4.265131 4.727471 5.398132 7.139168 6.485694 6.133164 2.580776 4.581296 6.059029 8.114065 8.416598 4.677115 2.933504 3.054825 2.156254 3.493979 1.102802 4.765369 2.165578 6.037557 3.898209 6.074682 6.567881 1.782908 0.000000 6.548374 7.737182 5.101929 4.490532 6.538075 5.195960 2.598181 3.393075 5.303601 7.110943 6.235342 7.651310 8.988542 8.845162 7.804156 2.122266 2.769588 6.539581 8.958620 8.247534 3.977049 4.283493 5.354545 2.828845 6.025556 2.206137 6.874308 1.103069 8.061474 2.736750 5.109963 5.921395 2.537589 3.101639 0.000000 5.693502 7.295376 5.139849 5.021131 6.408495 4.942734 3.258847 2.686819 4.213451 6.306498 5.420079 6.523231 8.229871 8.206825 7.458293 2.125020 2.648548 6.355661 8.378815 8.036167 3.949761 4.335611 5.050603 2.819843 5.250058 2.206052 6.024270 1.103602 7.415287 2.676394 5.045098 5.402826 3.108041 2.539070 1.793332 0.000000 3.828404 4.496095 9.934472 9.021343 10.788297 8.824207 7.588521 7.794543 8.787738 10.602934 10.518080 11.308454 13.267850 12.941585 12.397647 3.974898 2.622712 4.262505 6.092065 4.162293 2.098435 8.901716 9.511746 7.513544 9.894080 6.295478 10.950372 4.992999 12.356958 2.637753 1.105009 2.147250 6.417254 6.506114 4.993808 5.135323 0.000000 3.235097 2.973032 10.510752 9.345311 10.922023 8.788345 8.388882 8.512133 9.026708 10.588546 11.102879 11.629573 13.712227 13.110746 12.818141 4.349948 3.886569 2.742921 4.568789 2.587128 2.087915 9.323873 9.701333 8.103895 10.097056 6.704092 11.319891 5.684438 12.707274 3.326498 1.102167 2.186268 6.674526 6.712337 5.897537 5.970282 1.790315 0.000000 3.258714 3.487818 8.427050 7.209818 8.615786 6.449330 6.587967 6.590166 6.857164 8.293822 9.051068 9.517901 11.554364 10.823157 10.606811 2.419101 3.245862 2.201223 4.745515 4.106775 1.024592 7.165013 7.414675 6.080971 7.845887 4.600643 9.147191 3.893091 10.487001 2.087920 2.141843 3.093864 4.549851 4.483289 4.378079 4.338618 2.971217 2.353607 0.000000 2.371736 4.232271 9.921731 9.422666 10.708590 8.734171 7.916853 7.412910 8.019104 9.960064 9.838792 10.301678 12.515690 12.347137 12.050451 4.303682 2.883385 4.587424 5.571904 4.432622 2.845952 8.950911 9.329170 7.539544 9.316256 6.417159 10.234719 5.151680 11.757373 3.078312 2.185707 1.109632 6.886216 6.326940 5.522668 4.829396 2.430175 3.093085 3.580502 0.000000 2.470343 3.393325 11.447825 10.711485 12.048987 9.955832 9.390604 9.051705 9.511404 11.301541 11.499269 11.870419 14.135457 13.808850 13.601075 5.493546 4.277711 4.258630 4.790348 3.053970 3.469949 10.385495 10.710010 9.030956 10.775860 7.779373 11.805918 6.580583 13.312813 4.249873 2.206744 1.101612 8.073840 7.667494 6.895097 6.439556 2.543670 2.485343 4.003168 1.804777 0.000000 4.087286 2.396674 10.601515 9.102536 10.115874 7.857165 9.141387 9.070691 8.654583 9.551006 11.186507 11.220694 13.366539 12.244263 12.440823 5.193573 6.170665 1.001750 2.916543 3.177674 3.839184 9.226271 9.106566 8.466582 9.511791 6.952295 10.970942 6.648430 12.214115 5.063267 4.099469 4.663464 6.685860 6.579913 7.203868 7.133630 5.079195 3.466391 2.979967 5.574498 5.126682 0.000000 C11H10F13NO5S2 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 0 537.2306415999998 AuxInfo=1/0/N:26,31,28,32,30,24,22,23,25,27,29,7,8,3,4,5,6,9,10,11,12,13,14,15,21,17,16,1;18,19,20,2/E:(12,13)(14,15)(16,17)(18,19)(20,21)(22,23,24);(2,3)/CRV:5.3,26.1,28.1;2.1,3.1,4.3/rA:42S1S3FFFFFFFFFFFFFOO1OO1O1NCCCCCCCCC3CCHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;s2;s2;s2;;s3s4;s5s6s22;s7s8s22;s9s10s23;s24;s11s12s25;s16s26;s13s14s15s27;s16s17s21;s21;s1s31;s26;s26;s28;s28;s31;s31;s21;s32;s32;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2246489 0.0393505 0.0371902 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= 24310 NPrTT= 125950 LenC2= 15861 LenP2D= 47069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 2.03D-03 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 313 314 314 315 316 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2946.60230807645 -2946.20548245290 0.396825623555 -2920.62387825433 25.581604198569 -2944.28287009677 -23.658991842439 -2938.88727468515 5.395595411618 -2947.29778831789 -8.410513632738 -2944.79046444300 2.507323874886 -2947.47973318067 -2.689268737666 -2947.53784856673 -0.058115386064 -2947.61434353408 -0.076494967344 -2947.62579308540 -0.011449551326 -2947.63511946626 -0.009326380859 -2947.63561564527 -0.000496179004 -2947.63565325963 -0.000037614363 -2947.63565079054 0.000002469089 -2947.63564483515 0.000005955393 -2947.63481610825 0.000828726895 -2947.63563410117 -0.000817992914 -2947.63569042637 -0.000056325201 -2947.63569179071 -0.000001364348 -2947.63569286204 -0.000001071330 -2947.63569315681 -0.000000294769 -2947.63569323848 -0.000000081663 -2947.63569323975 -0.000000001269 -2947.63569324062 -0.000000000875 -2947.63569324091 -0.000000000286 -2947.63569324102 -0.000000000116 -2947.63569324 27 2.936649728153e+03 -1.531005792450e+04 5.260460986907e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 403690 IEndB= 403690 NGot= 402653184 MDV= 402393227 LenX= 402393227 LenY= 402266050 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652404 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= 530000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.99D-14 1.00D-09 XBig12= 7.00D+02 1.51D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.99D-14 1.00D-09 XBig12= 9.29D+02 7.65D+00. 126 vectors produced by pass 2 Test12= 2.99D-14 1.00D-09 XBig12= 4.69D+00 4.11D-01. 126 vectors produced by pass 3 Test12= 2.99D-14 1.00D-09 XBig12= 7.72D-03 1.97D-02. 124 vectors produced by pass 4 Test12= 2.99D-14 1.00D-09 XBig12= 3.47D-06 1.66D-04. 29 vectors produced by pass 5 Test12= 2.99D-14 1.00D-09 XBig12= 3.23D-10 2.06D-06. 3 vectors produced by pass 6 Test12= 2.99D-14 1.00D-09 XBig12= 5.66D-14 2.91D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 660 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.118 -27.676 208.259 15.646 -20.794 182.520 452.345 -57.699 469.132 95.290 -74.833 441.635 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7962.200S 2017-09-15T22:06:23.000+02:00 -88.34418 -88.15254 -24.36087 -24.35893 -24.35865 -24.35847 -24.35832 -24.35791 -24.35746 -24.35610 -24.35523 -24.34588 -24.34449 -24.32445 -24.32083 -18.83578 -18.83018 -18.82815 -18.82148 -18.76457 -14.04839 -10.21613 -10.17391 -10.17196 -10.17022 -10.15530 -10.13110 -10.06254 -9.98501 -9.97158 -9.97049 -9.95927 -7.93465 -7.75118 -5.95471 -5.95352 -5.95111 -5.77676 -5.77018 -5.75877 -1.25434 -1.23663 -1.22234 -1.21077 -1.20171 -1.17682 -1.17511 -1.17084 -1.16908 -1.16526 -1.16269 -1.15294 -1.12684 -1.03564 -1.02658 -0.94970 -0.94646 -0.94130 -0.87718 -0.82180 -0.79664 -0.77172 -0.76487 -0.73290 -0.70115 -0.68971 -0.66596 -0.65324 -0.63082 -0.61780 -0.59342 -0.59091 -0.58856 -0.58596 -0.57589 -0.57203 -0.56902 -0.55810 -0.54989 -0.54912 -0.53982 -0.53648 -0.53293 -0.52191 -0.51794 -0.50664 -0.48799 -0.47052 -0.46728 -0.45792 -0.45364 -0.45338 -0.45020 -0.44754 -0.44210 -0.44163 -0.43573 -0.43279 -0.43189 -0.42838 -0.42169 -0.41954 -0.41833 -0.41641 -0.41242 -0.41100 -0.40851 -0.40674 -0.40477 -0.40425 -0.40197 -0.39973 -0.39907 -0.39725 -0.39296 -0.39232 -0.38893 -0.38486 -0.38006 -0.37473 -0.37070 -0.36997 -0.36398 -0.35592 -0.34503 -0.34212 -0.33022 -0.31886 -0.31330 -0.29826 -0.29613 -0.28567 -0.26971 -0.25436 -0.24929 -0.24167 -0.20466 -0.13579 -0.10382 -0.10302 -0.07314 -0.07092 -0.06511 -0.04582 -0.03103 -0.02829 -0.02575 -0.00402 -0.00151 0.01475 0.01734 0.01966 0.02192 0.03001 0.04075 0.06235 0.06904 0.07798 0.08310 0.08477 0.08697 0.09004 0.10464 0.10781 0.11045 0.11492 0.12458 0.13172 0.13636 0.14424 0.15384 0.16115 0.17061 0.17785 0.18871 0.19947 0.20858 0.21880 0.22762 0.22956 0.23191 0.23734 0.24302 0.25540 0.25833 0.26675 0.26903 0.27930 0.28652 0.29442 0.30138 0.30315 0.31251 0.32035 0.32686 0.33653 0.34205 0.35117 0.36121 0.36799 0.37895 0.39474 0.40298 0.40906 0.41418 0.42660 0.42869 0.43268 0.44461 0.45195 0.45726 0.47959 0.48995 0.49167 0.50018 0.51574 0.53894 0.54526 0.56314 0.57604 0.58352 0.58635 0.60368 0.62122 0.62801 0.63866 0.65231 0.66052 0.66726 0.67287 0.68524 0.68659 0.70324 0.71189 0.71561 0.73166 0.73826 0.73871 0.74123 0.75625 0.76664 0.76876 0.77487 0.77911 0.79058 0.79927 0.80523 0.82269 0.82747 0.83633 0.83890 0.85232 0.86070 0.86541 0.88150 0.88712 0.89412 0.89818 0.90898 0.92062 0.93497 0.94227 0.95627 0.96572 0.96994 0.98208 0.98432 0.99535 1.00799 1.00989 1.01898 1.02267 1.04024 1.04731 1.05503 1.06527 1.07289 1.08244 1.08813 1.09014 1.09335 1.10894 1.11388 1.11917 1.12608 1.13390 1.15570 1.16144 1.19367 1.20551 1.21621 1.23894 1.25938 1.26408 1.27647 1.30598 1.32382 1.34154 1.36155 1.45122 1.49185 1.64952 1.70392 1.74518 1.76766 1.82595 1.86175 1.90827 1.95353 1.96848 1.99696 2.01022 2.05923 2.06908 2.08905 2.10727 4.95024 4.99813 5.01602 5.07764 5.09912 5.13576 7.09303 7.28669 22.11246 22.23810 22.32230 22.34692 22.38551 22.40801 22.44042 22.47427 22.50523 22.57424 22.60338 31.47477 41.31071 41.34386 41.39509 41.49414 41.52069 52.85041 52.86144 52.88121 52.91207 52.93025 52.94471 52.95243 52.96152 52.97064 52.97881 52.98160 52.99708 53.00119 191.28313 191.51268 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 S S F F F F F F F F F F F F F O O O O O N C C C C C C C C C C C H H H H H H H H H H 0.149422 0.962472 -0.126616 -0.134387 -0.124291 -0.133311 -0.162528 -0.160510 -0.131421 -0.118139 -0.115329 -0.124856 -0.120916 -0.123281 -0.123984 -0.294953 -0.284275 -0.598352 -0.469230 -0.474397 -0.353447 0.218671 0.251706 0.300707 0.252311 -0.499380 0.206958 -0.263481 0.372890 0.304186 -0.387712 -0.695393 0.275204 0.268129 0.256635 0.255340 0.274431 0.273135 0.378913 0.318328 0.308570 0.392184 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 32 S S F F F F F F F F F F F F F O O O O O N C C C C C C C C C C C 0.149422 0.962472 -0.126616 -0.134387 -0.124291 -0.133311 -0.162528 -0.160510 -0.131421 -0.118139 -0.115329 -0.124856 -0.120916 -0.123281 -0.123984 -0.294953 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