Gaussian 09 GINC-KIMIK2025 CBGUSER 000050376 EM64L-G09RevD.01 16-May-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 361.4581609999999 0 1 AuxInfo=1/0/N:17,20,21,14,18,19,12,11,13,16,10,15,1,2,3,9,8,6,7,5,4/E:(2,3)(5,6)(13,14,15)(18,19)/CRV:10.3,16.1,17.1,21.4/rA:43ClClClP4OOOO1O1CCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;;s4s5;;s11;s11;s12;s1s2s3s10;s5s9s13;s14;s6;s7;s18;s19;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17837.inp" -scrdir="/scratch/" chk=000050376.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 000050376 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 35 35 35 31 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 4 4 4 5 5 6 7 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 15 15 6 7 8 10 10 16 18 19 16 15 22 12 13 23 24 14 25 26 16 27 28 17 29 30 31 32 33 20 34 35 21 36 37 38 39 40 41 42 43 1.7876 1.7915 1.7986 1.6202 1.6203 1.5015 1.8024 1.4457 1.3619 1.4165 1.4163 1.2235 1.5372 1.0959 1.5333 1.5271 1.0971 1.0973 1.5287 1.0967 1.0972 1.5101 1.096 1.0952 1.521 1.0961 1.096 1.0947 1.0945 1.0947 1.5138 1.0941 1.0944 1.5138 1.0938 1.0914 1.095 1.095 1.0935 1.0947 1.0951 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 6 6 6 7 7 8 10 4 4 4 4 4 5 5 15 12 12 12 13 13 23 11 11 11 14 14 25 11 11 11 16 16 27 12 12 12 17 17 29 1 1 1 2 2 3 5 5 9 14 14 14 31 31 32 6 6 6 20 20 34 7 7 7 21 21 36 18 18 18 38 38 39 19 19 19 41 41 42 4 4 4 4 4 4 5 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 7 8 10 8 10 10 16 18 19 5 15 22 15 22 22 13 23 24 23 24 24 14 25 26 25 26 26 16 27 28 27 28 28 17 29 30 29 30 30 2 3 10 3 10 10 9 13 13 31 32 33 32 33 33 20 34 35 34 35 35 21 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 102.5846 114.4305 104.4035 114.3335 104.2713 115.3614 118.8714 118.6023 119.0746 103.5766 117.6555 109.8537 109.1891 106.7505 109.1929 115.1468 108.7929 108.6997 108.1293 109.5335 106.163 113.8073 109.4835 108.7625 108.6493 109.2178 106.6788 112.3082 109.7008 110.9025 108.0391 108.4348 107.2853 111.3517 109.7532 109.7796 109.33 109.2628 107.2713 108.6641 108.1361 112.2021 107.4287 110.4 109.8646 126.5604 109.4175 124.0218 111.007 110.2335 111.0097 108.0799 108.3241 108.0807 109.0117 109.6858 109.1492 110.267 110.0339 108.6767 109.0083 109.8681 111.2823 109.0738 109.3849 108.1913 110.6337 110.5946 110.9243 106.9154 108.785 108.876 110.8066 110.5699 110.94 106.852 108.7826 108.771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 10 6 8 10 6 6 6 7 7 7 8 8 8 16 16 16 10 10 4 4 4 4 4 4 4 4 4 5 5 5 22 22 22 13 13 13 23 23 23 24 24 24 12 12 12 23 23 23 24 24 24 11 11 11 25 25 25 26 26 26 11 11 27 27 28 28 12 12 12 29 29 29 30 30 30 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 6 6 6 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 16 16 18 18 18 19 19 19 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 19 19 19 5 15 22 5 15 22 5 15 22 4 15 22 9 13 20 34 35 21 36 37 1 2 3 1 2 3 1 2 3 14 25 26 14 25 26 14 25 26 16 27 28 16 27 28 16 27 28 17 29 30 17 29 30 17 29 30 5 9 5 9 5 9 31 32 33 31 32 33 31 32 33 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 -71.4481 52.9626 -179.9969 -48.6498 -173.1246 59.9994 -65.9028 173.5467 47.827 -173.2068 66.2427 -59.477 60.5592 -59.9913 174.289 54.7252 -179.1437 -61.2222 29.995 -150.2112 179.9957 59.1721 -59.7918 179.9999 60.5282 -59.2739 -62.42 176.2103 57.9067 180.0 58.6303 -59.6733 63.6236 -57.7461 -176.0497 -178.6799 59.5277 -56.6852 -57.157 -178.9494 64.8377 58.0325 -63.7598 -179.9727 -57.5636 62.5982 -179.0693 -179.4451 -59.2834 59.0491 65.2801 -174.5582 -56.2256 179.3244 -59.4772 58.1928 -58.4222 62.7762 -179.5539 57.5817 178.78 -63.55 -56.6769 123.1232 -177.7974 2.0027 66.2294 -113.9705 60.2747 -180.0 -60.2719 -61.1706 58.5548 178.2829 -178.2921 -58.5667 61.1613 59.4937 -58.7759 -179.6854 179.9607 61.691 -59.2184 -60.172 -178.4416 60.6489 59.4288 -58.8556 -179.6266 179.3926 61.1081 -59.6629 -62.4537 179.2619 58.4909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 258 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= 17391 NPrTT= 83124 LenC2= 14558 LenP2D= 42250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.98D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 112 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00175 0.00259 0.00268 0.00324 0.00365 0.00400 0.00445 0.00484 0.00519 0.00625 0.00854 0.01112 0.01495 0.03477 0.03559 0.03578 0.03718 0.04447 0.04575 0.04733 0.04845 0.04879 0.04987 0.05333 0.05424 0.05548 0.05608 0.05647 0.05699 0.05805 0.05843 0.05950 0.06017 0.06305 0.06577 0.07072 0.07830 0.08319 0.08386 0.08466 0.08877 0.09226 0.09978 0.10013 0.11458 0.11961 0.12114 0.12269 0.12446 0.12478 0.13248 0.14168 0.14532 0.14803 0.15477 0.15701 0.15992 0.16011 0.16027 0.16085 0.16202 0.16386 0.16680 0.17523 0.19249 0.20579 0.21007 0.21444 0.21639 0.21924 0.22089 0.22609 0.23566 0.24163 0.25125 0.25537 0.26373 0.26509 0.26826 0.28021 0.28732 0.29327 0.29405 0.29564 0.30043 0.30390 0.30707 0.31341 0.32241 0.32986 0.33904 0.34003 0.34035 0.34076 0.34096 0.34131 0.34156 0.34206 0.34248 0.34261 0.34282 0.34291 0.34297 0.34340 0.34365 0.34449 0.34506 0.34540 0.34583 0.34897 0.35542 0.36056 0.36542 0.37827 0.42018 0.42976 0.43379 0.44852 0.55955 0.57546 0.71090 0.94430 RFO step: Lambda=-5.98912080D-08. 1 2 3 0.00190657 0.00000168 0.00000000 0.00000108 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 3.50695 3.54973 3.49336 3.29050 3.25818 3.01149 3.66280 2.74119 2.71638 2.82839 2.82337 2.34699 2.89078 2.09399 2.91875 2.94082 2.09339 2.09032 2.92111 2.09556 2.09706 2.85455 2.08491 2.08955 2.91723 2.09551 2.09650 2.09065 2.08880 2.09075 2.89062 2.08444 2.09032 2.88248 2.09049 2.09136 2.08624 2.08603 2.09087 2.08421 2.08434 2.08951 1.78938 1.97621 1.79991 2.05600 1.65848 2.12863 2.02680 2.05823 2.07619 1.90176 1.99778 1.81035 1.89837 1.93575 1.91892 1.98188 1.91084 1.91781 1.88026 1.90129 1.86803 1.96347 1.91629 1.91330 1.90075 1.91085 1.85604 1.96436 1.93148 1.90746 1.87482 1.88756 1.89644 1.96846 1.90264 1.90810 1.91212 1.91247 1.85667 1.88836 1.91812 1.90721 1.89471 1.89633 1.95771 2.12765 1.91002 2.24533 1.93652 1.94496 1.93865 1.88136 1.87770 1.88190 1.94146 1.80668 1.90155 1.95459 1.94037 1.91429 1.85187 1.89989 1.89298 1.95570 1.95176 1.90928 1.93816 1.93624 1.91282 1.89703 1.88970 1.88860 1.93038 1.93076 1.91728 1.89468 1.89536 1.89456 -2.42727 -0.19379 2.14070 1.32510 -0.85688 -3.13143 -0.46003 -2.58955 1.60279 -2.27734 1.87633 -0.21452 1.78315 -0.34637 -2.43721 1.82527 -2.26930 -0.15689 -0.00499 3.11743 -1.65262 2.52857 0.49241 3.07491 0.96710 -1.10882 -0.97168 -3.02856 1.15992 -3.10305 1.12325 -0.97145 1.05741 -0.99947 -3.09417 -3.14067 1.02277 -1.01015 -1.03861 3.12483 1.09192 1.00828 -1.11147 3.13881 -1.10879 0.98914 3.07692 3.05515 -1.13012 0.95767 1.03457 3.13249 -1.06291 -3.13727 -1.00933 1.01365 -1.00869 1.11924 -3.14096 1.01400 -3.14125 -1.11827 -1.12487 1.99589 3.02801 -0.13441 0.98406 -2.17837 1.04446 3.14109 -1.04334 -1.07812 1.01851 3.11727 -3.10891 -1.01228 1.08647 1.09782 -1.01389 -3.09834 3.11016 0.99845 -1.08600 -1.02474 -3.13644 1.06229 1.04167 -1.05823 3.13369 3.11302 1.01311 -1.07815 -1.01917 -3.11907 1.07285 0.00000 0.00003 -0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00002 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00004 -0.00004 0.00004 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 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0.00068 0.00074 0.00064 0.00070 -0.00006 -0.00004 -0.00005 -0.00009 -0.00007 -0.00009 -0.00010 -0.00008 -0.00009 -0.00064 -0.00079 -0.00053 -0.00069 -0.00064 -0.00079 0.00000 0.00000 -0.00001 -0.00004 -0.00004 -0.00005 -0.00002 -0.00002 -0.00003 0.00032 0.00031 0.00030 0.00027 0.00025 0.00024 0.00042 0.00041 0.00040 -0.00011 -0.00010 -0.00009 -0.00002 -0.00002 0.00000 -0.00022 -0.00021 -0.00020 -0.00007 0.00029 -0.00018 0.00002 -0.00007 0.00005 -0.00014 -0.00001 -0.00013 0.00013 -0.00024 0.00004 -0.00003 0.00004 0.00002 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00007 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00018 0.00001 -0.00001 0.00026 -0.00003 -0.00009 -0.00008 -0.00010 0.00032 -0.00005 0.00008 -0.00005 0.00016 -0.00002 -0.00014 -0.00004 0.00007 -0.00004 0.00005 -0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00002 0.00000 -0.00009 -0.00003 0.00005 -0.00003 0.00009 0.00002 0.00004 0.00001 -0.00004 -0.00001 0.00001 -0.00001 -0.00003 0.00009 -0.00002 -0.00006 -0.00007 0.00008 -0.00008 0.00012 -0.00004 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00015 0.00013 -0.00019 -0.00003 0.00013 0.00011 0.00004 0.00015 0.00012 -0.00008 -0.00014 -0.00007 -0.00004 0.00007 0.00000 -0.00002 0.00002 -0.00003 -0.00002 0.00004 0.00000 -0.00005 0.00004 -0.00002 0.00035 0.00055 0.00043 0.00003 0.00000 -0.00001 -0.00052 -0.00074 -0.00059 -0.00032 -0.00054 -0.00039 -0.00059 -0.00081 -0.00066 -0.00053 -0.00036 -0.00044 0.00036 0.00015 -0.00273 -0.00269 -0.00280 0.00123 0.00122 0.00115 -0.00007 0.00001 0.00008 -0.00019 -0.00011 -0.00004 -0.00018 -0.00010 -0.00003 0.00016 0.00020 0.00020 0.00024 0.00028 0.00028 0.00023 0.00027 0.00028 0.00044 0.00032 0.00036 0.00034 0.00022 0.00026 0.00035 0.00023 0.00027 0.00004 0.00006 0.00004 0.00001 0.00003 0.00000 0.00000 0.00002 0.00000 -0.00061 -0.00084 -0.00049 -0.00073 -0.00055 -0.00078 0.00009 0.00009 0.00008 0.00006 0.00006 0.00005 0.00007 0.00007 0.00006 0.00005 0.00006 0.00006 0.00010 0.00011 0.00010 0.00031 0.00032 0.00031 -0.00015 -0.00010 -0.00011 0.00002 0.00006 0.00006 -0.00024 -0.00019 -0.00020 3.50688 3.55002 3.49318 3.29051 3.25810 3.01155 3.66265 2.74118 2.71626 2.82852 2.82313 2.34703 2.89076 2.09403 2.91877 2.94084 2.09339 2.09031 2.92113 2.09557 2.09706 2.85458 2.08491 2.08954 2.91722 2.09552 2.09650 2.09065 2.08881 2.09075 2.89060 2.08444 2.09032 2.88255 2.09049 2.09134 2.08624 2.08605 2.09087 2.08423 2.08435 2.08951 1.78919 1.97622 1.79990 2.05626 1.65846 2.12854 2.02672 2.05813 2.07651 1.90172 1.99786 1.81030 1.89853 1.93573 1.91878 1.98184 1.91092 1.91777 1.88031 1.90128 1.86801 1.96346 1.91627 1.91333 1.90073 1.91087 1.85604 1.96427 1.93144 1.90751 1.87479 1.88765 1.89646 1.96850 1.90265 1.90806 1.91211 1.91247 1.85667 1.88833 1.91821 1.90719 1.89465 1.89626 1.95779 2.12757 1.91014 2.24529 1.93654 1.94495 1.93865 1.88136 1.87770 1.88190 1.94131 1.80681 1.90136 1.95455 1.94049 1.91440 1.85191 1.90004 1.89310 1.95562 1.95162 1.90920 1.93812 1.93630 1.91282 1.89701 1.88972 1.88857 1.93037 1.93080 1.91728 1.89463 1.89540 1.89454 -2.42692 -0.19324 2.14113 1.32514 -0.85688 -3.13144 -0.46055 -2.59030 1.60220 -2.27765 1.87578 -0.21491 1.78257 -0.34718 -2.43787 1.82474 -2.26966 -0.15732 -0.00463 3.11758 -1.65535 2.52588 0.48961 3.07614 0.96832 -1.10767 -0.97176 -3.02856 1.16000 -3.10324 1.12314 -0.97149 1.05723 -0.99957 -3.09420 -3.14052 1.02296 -1.00995 -1.03837 3.12511 1.09220 1.00851 -1.11119 3.13908 -1.10834 0.98946 3.07728 3.05549 -1.12989 0.95793 1.03492 3.13272 -1.06264 -3.13722 -1.00927 1.01369 -1.00868 1.11927 -3.14096 1.01400 -3.14123 -1.11827 -1.12548 1.99505 3.02752 -0.13514 0.98351 -2.17915 1.04455 3.14118 -1.04327 -1.07805 1.01857 3.11731 -3.10884 -1.01221 1.08653 1.09787 -1.01383 -3.09828 3.11026 0.99856 -1.08590 -1.02442 -3.13613 1.06260 1.04153 -1.05833 3.13359 3.11304 1.01318 -1.07809 -1.01940 -3.11927 1.07266 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000011 0.007882 0.001907 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.266208e-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 1 2 3 4 4 4 4 5 5 6 7 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 15 15 6 7 8 10 10 16 18 19 16 15 22 12 13 23 24 14 25 26 16 27 28 17 29 30 31 32 33 20 34 35 21 36 37 38 39 40 41 42 43 1.8558 1.8784 1.8486 1.7413 1.7242 1.5936 1.9383 1.4506 1.4374 1.4967 1.4941 1.242 1.5297 1.1081 1.5445 1.5562 1.1078 1.1062 1.5458 1.1089 1.1097 1.5106 1.1033 1.1057 1.5437 1.1089 1.1094 1.1063 1.1053 1.1064 1.5297 1.103 1.1062 1.5253 1.1062 1.1067 1.104 1.1039 1.1064 1.1029 1.103 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 6 6 6 7 7 8 10 4 4 4 4 4 5 5 15 12 12 12 13 13 23 11 11 11 14 14 25 11 11 11 16 16 27 12 12 12 17 17 29 1 1 1 2 2 3 5 5 9 14 14 14 31 31 32 6 6 6 20 20 34 7 7 7 21 21 36 18 18 18 38 38 39 19 19 19 41 41 42 4 4 4 4 4 4 5 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 7 8 10 8 10 10 16 18 19 5 15 22 15 22 22 13 23 24 23 24 24 14 25 26 25 26 26 16 27 28 27 28 28 17 29 30 29 30 30 2 3 10 3 10 10 9 13 13 31 32 33 32 33 33 20 34 35 34 35 35 21 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 102.5237 113.2285 103.1273 117.7999 95.0242 121.9618 116.127 117.9277 118.957 108.9631 114.4646 103.7255 108.7687 110.9105 109.9458 113.5534 109.4833 109.8825 107.7309 108.936 107.0303 112.4983 109.7952 109.6243 108.9051 109.4837 106.3433 112.5495 110.6655 109.2896 107.4194 108.1493 108.658 112.7845 109.0133 109.3263 109.5564 109.5763 106.3794 108.1949 109.9004 109.2748 108.5591 108.6514 112.1685 121.9052 109.4362 128.6479 110.9546 111.4378 111.0762 107.7941 107.5841 107.8251 111.2374 103.5151 108.9507 111.9895 111.1748 109.6809 106.1044 108.8558 108.4597 112.0534 111.8278 109.3934 111.0486 110.9381 109.5965 108.6919 108.2718 108.2087 110.6028 110.6244 109.8519 108.5572 108.5964 108.5503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 10 6 8 10 6 6 6 7 7 7 8 8 8 16 16 16 10 10 4 4 4 4 4 4 4 4 4 5 5 5 22 22 22 13 13 13 23 23 23 24 24 24 12 12 12 23 23 23 24 24 24 11 11 11 25 25 25 26 26 26 11 11 27 27 28 28 12 12 12 29 29 29 30 30 30 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 6 6 6 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 16 16 18 18 18 19 19 19 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 18 18 18 19 19 19 5 15 22 5 15 22 5 15 22 4 15 22 9 13 20 34 35 21 36 37 1 2 3 1 2 3 1 2 3 14 25 26 14 25 26 14 25 26 16 27 28 16 27 28 16 27 28 17 29 30 17 29 30 17 29 30 5 9 5 9 5 9 31 32 33 31 32 33 31 32 33 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 -139.0722 -11.1036 122.653 75.9227 -49.0957 -179.4177 -26.3578 -148.3704 91.8329 -130.4819 107.5056 -12.2911 102.1671 -19.8454 -139.6421 104.5804 -130.0216 -8.9889 -0.2861 178.6158 -94.6879 144.8765 28.2128 176.1794 55.411 -63.5307 -55.6734 -173.5238 66.4585 -177.7919 64.3577 -55.6601 60.5851 -57.2653 -177.2831 -179.9474 58.6001 -57.8772 -59.5079 179.0397 62.5624 57.77 -63.6824 179.8403 -63.5288 56.6733 176.2946 175.0471 -64.7509 54.8705 59.2763 179.4784 -60.9003 -179.7521 -57.8306 58.0777 -57.7936 64.1279 -179.9638 58.098 -179.9804 -64.0721 -64.4503 114.3562 173.4922 -7.7013 56.3822 -124.8113 59.8431 179.9711 -59.7792 -61.7715 58.3564 178.6062 -178.1274 -57.9994 62.2503 62.9005 -58.0916 -177.5218 178.1989 57.2069 -62.2234 -58.713 -179.7051 60.8647 59.6835 -60.6322 179.5475 178.3627 58.047 -61.7733 -58.3939 -178.7096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 361.4581609999999 AuxInfo=1/0/N:17,20,21,14,18,19,12,11,13,16,10,15,1,2,3,9,8,6,7,5,4/E:(2,3)(5,6)(13,14,15)(18,19)/CRV:10.3,16.1,17.1,21.4/rA:43ClClClP4OOOO1O1CCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;;s4s5;;s11;s11;s12;s1s2s3s10;s5s9s13;s14;s6;s7;s18;s19;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.907740 0.000000 2.903882 2.893946 0.000000 3.484234 4.439379 3.383929 0.000000 4.043281 3.041372 3.045742 2.561685 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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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74387 1.22396 0.97500 1.01027 1.09679 0.90031 1.78598 1.79945 1.80204 0.22845 0.22708 0.22683 0.71252 0.88712 0.92049 0.53387 0.85339 0.88062 0.74387 1.22397 0.97494 1.01046 1.09487 0.90006 1.79177 1.79733 1.79837 0.22803 0.22736 0.22738 0.78588 0.85932 0.87118 0.66174 0.81045 0.80681 0.74387 1.22396 0.97499 1.01058 1.09755 0.90218 1.80295 1.80325 1.78105 0.22673 0.22660 0.22926 0.93265 0.93772 0.64572 0.89427 0.90809 0.44427 0.74220 1.22736 0.95342 1.02607 1.03058 0.17935 1.83049 1.83079 1.83525 0.16514 0.16510 0.16338 0.57679 0.57874 0.62999 0.32966 0.29640 0.07320 1.13230 0.85930 0.94392 0.88820 1.06554 1.08926 1.30477 0.27767 0.20550 0.43313 1.13224 0.85943 0.92185 0.96555 1.23834 1.01033 1.23959 0.47088 0.23206 0.47313 1.13220 0.85952 0.91906 0.96004 1.13924 1.30092 1.05234 0.37074 0.48969 0.25912 1.13257 0.85908 0.95859 0.99846 1.18080 1.19994 1.00024 0.45538 0.46529 0.31589 1.13253 0.85906 0.98030 0.85309 1.11677 1.19329 1.07466 0.32269 0.34831 0.27070 1.17424 0.81404 0.71824 0.65697 0.77087 0.87053 0.99172 0.07592 -0.03982 0.24854 1.17425 0.81423 0.72488 0.61636 0.86684 0.91746 0.89413 0.07959 0.16440 0.12843 1.17426 0.81423 0.72660 0.59970 0.88553 0.91065 0.88026 0.08353 0.16150 0.11325 1.17420 0.81413 0.72748 0.65440 0.87733 0.92334 0.90617 0.09492 0.17509 0.16806 1.17425 0.81427 0.72607 0.59219 0.88005 0.91130 0.88540 0.10156 0.17658 0.10096 1.17458 0.81373 0.69424 1.03221 0.79723 0.88070 0.81113 0.20312 0.20269 0.20856 1.17453 0.81384 0.80600 0.24672 0.83506 0.78015 0.86343 0.08504 0.07599 0.08990 1.17422 0.81434 0.72670 0.67036 0.91447 0.92402 0.88457 0.20958 0.22862 0.15141 1.17433 0.81425 0.74721 0.57748 0.89143 0.77408 0.95394 0.12192 0.01621 0.14761 1.17431 0.81424 0.74741 0.58037 0.93939 0.98074 0.70649 0.10339 0.16943 0.02682 1.17419 0.81433 0.72782 0.67155 0.93743 0.88199 0.91553 0.21675 0.13749 0.18828 1.17419 0.81432 0.72721 0.67313 0.86865 0.93489 0.93149 0.12220 0.22472 0.20139 0.50508 0.14905 0.51814 0.27032 0.51562 0.25851 0.52008 0.27097 0.51834 0.29108 0.51278 0.26340 0.51066 0.23434 0.51864 0.27800 0.51907 0.28410 0.51530 0.27211 0.51604 0.26509 0.51540 0.27276 0.52248 0.26083 0.51860 0.24039 0.52116 0.24193 0.52459 0.27088 0.51101 0.24813 0.51220 0.26358 0.51186 0.27591 0.51161 0.25547 0.51157 0.25544 0.51181 0.27598 0.3470 -1.7118 2.9943 3.4665 -143.9845 -151.1824 -161.6001 -3.6082 13.6341 6.1009 8.2712 1.0733 -9.3444 -3.6082 13.6341 6.1009 -41.1138 -193.0909 33.6938 -1.2381 -71.5530 30.6298 -21.8793 -47.1381 -5.8707 -0.6603 -7004.2536 -3749.4484 -1178.6035 -85.2949 166.4545 -137.3439 48.1987 91.4848 9.4082 -1745.4567 -1400.2778 -822.4947 32.8757 -0.1914 -22.7865 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.4581609999999 AuxInfo=1/0/N:17,20,21,14,18,19,12,11,13,16,10,15,1,2,3,9,8,6,7,5,4/E:(2,3)(5,6)(13,14,15)(18,19)/CRV:10.3,16.1,17.1,21.4/rA:43ClClClP4OOOO1O1CCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;;s4s5;;s11;s11;s12;s1s2s3s10;s5s9s13;s14;s6;s7;s18;s19;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.024816 0.000000 3.032623 3.025943 0.000000 3.371779 4.596042 3.579296 0.000000 4.070695 3.111874 3.069531 2.772789 0.000000 5.030893 5.612631 4.636184 1.741256 2.908136 0.000000 3.552689 5.101326 4.897841 1.724152 3.801060 2.703087 0.000000 3.533597 5.315305 3.436562 1.593614 3.882691 2.785750 2.841693 0.000000 5.152790 4.025901 5.218857 3.902163 2.344324 3.695574 3.967940 5.423339 0.000000 2.767365 2.776072 2.809187 1.938268 1.450575 2.884769 2.704611 3.093005 2.743867 0.000000 6.586775 4.326048 4.969993 5.719778 2.984669 5.379621 6.664327 6.722554 3.531011 4.316032 0.000000 6.729929 4.049270 5.579991 6.472941 3.740103 6.371668 7.145179 7.576892 3.688022 4.785275 1.544537 0.000000 6.379948 4.668577 5.135857 4.848411 2.406890 4.198527 5.660430 6.040250 2.483473 3.753018 1.556212 2.593913 0.000000 7.392164 4.478672 6.002542 7.591676 4.868281 7.641028 8.367065 8.519658 5.155455 5.836071 2.569484 1.545786 3.969303 0.000000 1.855797 1.878437 1.848605 2.924519 2.423258 4.199967 3.706867 3.448181 3.956162 1.529737 4.776304 5.056853 4.685407 5.751397 0.000000 5.099960 3.757541 4.459219 3.685040 1.437449 3.372689 4.281397 5.041271 1.241975 2.450887 2.550791 3.125263 1.510561 4.541308 3.578005 0.000000 7.944560 4.930972 7.001038 8.568727 5.948773 8.756292 9.125457 9.559449 5.861780 6.703147 3.949965 2.573095 5.166946 1.543733 6.512390 5.524204 0.000000 6.012592 6.625807 5.051371 2.777298 3.823405 1.496719 3.984416 3.085828 4.963850 4.039075 5.924535 7.147510 4.841512 8.314692 5.130549 4.402231 9.578249 0.000000 4.661065 6.559357 6.118753 2.774756 5.182942 3.390945 1.494064 3.385801 5.236663 4.163539 8.023096 8.569286 6.909170 9.828780 5.095448 5.604824 10.597322 4.382229 0.000000 6.424270 6.468447 4.742059 3.601965 3.602412 2.497728 5.064323 3.845788 5.094822 4.273560 5.073748 6.465537 4.224906 7.488388 5.185526 4.214664 8.873943 1.529652 5.728614 0.000000 5.206583 7.084202 7.176701 4.050738 6.120101 4.682930 2.413131 4.774368 5.693005 5.023965 8.837866 9.166890 7.721340 10.446313 5.883803 6.333828 11.031765 5.802908 1.525340 7.121766 0.000000 2.951862 2.922355 3.790207 2.450299 2.116462 3.300561 2.455298 3.804656 2.256753 1.108094 4.662242 4.863780 3.982069 6.016840 2.173583 2.498763 6.688699 4.665482 3.936726 5.073845 4.490484 0.000000 7.620301 5.364234 5.765917 6.579425 3.930151 6.052867 7.604155 7.508866 4.456869 5.322459 1.107775 2.180391 2.167718 2.809672 5.786240 3.479604 4.247100 6.395107 8.910169 5.362509 9.777723 5.716784 0.000000 5.972984 3.805735 4.022335 5.315344 2.646806 5.190184 6.445217 6.114306 3.898686 3.916766 1.106151 2.184319 2.182339 2.801496 4.122158 2.787785 4.241512 5.642531 7.825451 4.723457 8.740742 4.480160 1.780028 0.000000 5.856074 3.162454 5.130986 5.912924 3.328607 6.042108 6.421455 7.064465 3.122599 4.102648 2.185267 1.108922 2.834477 2.174842 4.310676 2.783340 2.792719 6.994488 7.873353 6.515134 8.371144 4.038597 3.098456 2.545826 0.000000 7.528686 4.928620 6.581105 7.071143 4.417961 6.798265 7.587792 8.298352 3.807006 5.461667 2.183659 1.109719 2.826469 2.182940 5.920450 3.481371 2.804530 7.612686 8.956220 6.987907 9.455067 5.382266 2.531066 3.099843 1.775878 0.000000 7.193879 5.436483 6.194839 5.590357 3.340611 4.787666 6.174112 6.895502 2.621322 4.556803 2.202477 2.834095 1.103289 4.276989 5.586177 2.120583 5.303718 5.476732 7.346730 4.967242 8.023973 4.570574 2.541966 3.103436 3.156929 2.616346 0.000000 6.675258 5.302891 5.142509 4.701535 2.609354 3.784533 5.721822 5.741995 3.182586 3.993898 2.186630 3.533840 1.105741 4.752328 4.985190 2.131908 6.076545 4.116411 6.853420 3.314195 7.829996 4.417703 2.457167 2.514412 3.850868 3.813136 1.794570 0.000000 6.838851 3.965008 5.234030 7.280913 4.657593 7.499256 8.182372 8.037883 5.403714 5.535390 2.789757 2.176230 4.246223 1.108897 5.208471 4.668349 2.181465 8.107684 9.657188 7.248272 10.353190 5.864901 3.132561 2.564326 2.525107 3.093994 4.797140 4.905017 0.000000 8.322038 5.481182 6.666570 8.260042 5.499108 8.133381 9.137583 9.151141 5.837325 6.615132 2.796837 2.180680 4.252520 1.109420 6.609072 5.126560 2.182111 8.659136 10.570613 7.687624 11.259457 6.869164 2.580097 3.121171 3.091327 2.538735 4.472127 4.887449 1.776037 0.000000 7.239947 4.255527 6.667281 8.183644 5.731040 8.552002 8.601730 9.184549 5.561895 6.264316 4.273313 2.839128 5.327152 2.197416 5.975459 5.374929 1.106326 9.495341 10.073973 8.939012 10.411025 6.147142 4.811144 4.465641 2.605124 3.166325 5.519817 6.299131 2.544952 3.108059 0.000000 8.599075 5.577985 7.519540 9.419522 6.813294 9.665130 10.047302 10.306674 6.915441 7.551485 4.766520 3.536416 6.103450 2.202776 7.203686 6.512299 1.105346 10.420844 11.531598 9.637052 11.992420 7.607507 4.935408 4.925799 3.808792 3.820796 6.292521 6.941859 2.529773 2.528087 1.786942 0.000000 8.659712 5.699915 7.848506 9.068224 6.435527 9.113990 9.516257 10.176965 5.981842 7.238708 4.277612 2.840515 5.330305 2.198993 7.233704 5.776522 1.106377 9.971662 10.953746 9.300526 11.312985 7.113083 4.470035 4.809538 3.156253 2.619129 5.235386 6.284365 3.108611 2.550483 1.785382 1.787336 0.000000 6.922878 7.526781 6.134252 3.580683 4.622234 2.056334 4.452740 3.991794 5.358415 4.878432 6.515882 7.740997 5.281179 8.991562 6.094070 4.932586 10.244768 1.103037 4.600104 2.195467 5.932658 5.345982 6.907964 6.383337 7.633089 8.076292 5.731991 4.516098 8.887987 9.284748 10.195613 11.129121 10.543598 0.000000 5.847558 6.895329 4.976314 2.785957 4.401479 2.130508 4.031774 2.515147 5.743496 4.346423 6.718839 7.914187 5.756797 8.999804 5.221170 5.204263 10.251615 1.106151 4.238501 2.187642 5.744876 5.041223 7.229312 6.298610 7.692556 8.468585 6.470210 5.068660 8.681810 9.388194 10.110464 11.051962 10.725428 1.806126 0.000000 4.565900 6.843685 6.024166 2.965659 5.635301 3.831155 2.127044 3.016402 6.056806 4.538539 8.573093 9.178742 7.558480 10.350051 5.224693 6.280166 11.157665 4.568782 1.106241 5.911010 2.194895 4.504309 9.454615 8.246090 8.483485 9.664622 8.106237 7.431536 10.069870 11.094648 10.622145 12.038332 11.600286 4.887105 4.153980 0.000000 5.529297 7.158159 6.571919 3.023980 5.324697 3.036944 2.122290 3.683834 5.300612 4.560092 8.027709 8.703298 6.781526 10.034750 5.685299 5.619743 10.892587 3.861874 1.106700 5.309140 2.192436 4.405064 8.825041 7.904463 8.116192 9.019181 7.144850 6.601018 9.926043 10.689914 10.461995 11.856018 11.189699 3.842675 3.814850 1.805991 0.000000 5.735484 5.696802 3.734667 3.371945 3.115508 2.791213 5.009278 3.459376 5.021560 3.770241 4.675800 6.028656 4.106492 6.910448 4.418081 4.028201 8.296269 2.184417 5.853609 1.103991 7.245419 4.721130 5.045176 4.113859 6.036510 6.700029 5.023078 3.327352 6.535497 7.163102 8.328647 8.995305 8.832593 3.112239 2.535873 5.948299 5.636856 0.000000 6.841442 6.464704 5.182448 4.066627 3.442413 2.751602 5.372106 4.647488 4.607160 4.392556 4.399202 5.821902 3.435034 6.917756 5.436185 3.699810 8.307946 2.182941 6.135372 1.103881 7.413351 5.068987 4.589027 4.257601 5.984791 6.221583 4.056676 2.428698 6.821842 7.042676 8.453296 9.107751 8.633030 2.535565 3.106967 6.491742 5.669846 1.794010 0.000000 7.328105 7.448633 5.474940 4.535905 4.665084 3.450526 6.001537 4.507681 6.174774 5.330253 5.880776 7.340365 5.126610 8.276292 6.140840 5.273455 9.715995 2.167796 6.515095 1.106442 7.954187 6.161083 6.015943 5.505164 7.479899 7.857757 5.826567 4.127448 8.007380 8.372724 9.849242 10.426670 10.150420 2.548027 2.528814 6.596635 6.020138 1.791355 1.790553 0.000000 5.594491 7.037698 7.468802 4.326112 5.983532 4.708454 2.655039 5.342094 5.147505 5.028206 8.488521 8.733687 7.308831 10.077205 6.042767 5.946593 10.603744 5.949186 2.174182 7.201999 1.102917 4.328454 9.414259 8.525645 7.950546 8.904936 7.474797 7.499742 10.097667 10.877123 10.001237 11.606840 10.786878 5.993567 6.092015 3.107492 2.532763 7.388620 7.329364 8.090340 0.000000 4.659628 6.727484 7.002311 4.290975 6.265729 5.255709 2.663394 4.913778 5.923020 5.015422 9.008477 9.210516 8.035230 10.395726 5.622192 6.575419 10.880671 6.430317 2.174507 7.657302 1.102987 4.435180 10.008550 8.847522 8.328955 9.559327 8.396909 8.240012 10.245155 11.278907 10.174273 11.798633 11.215558 6.708269 6.311300 2.534138 3.106262 7.632041 7.981647 8.528566 1.790897 0.000000 6.155077 8.169945 8.114544 4.912713 7.129383 5.415457 3.389428 5.449711 6.704406 6.063129 9.852620 10.227458 8.683167 11.526265 6.913411 7.339009 12.126003 6.375129 2.166747 7.786967 1.105723 5.578718 10.763284 9.760370 9.452786 10.491421 8.954817 8.726038 11.436581 12.321119 11.511143 13.092362 12.390556 6.378421 6.232352 2.547344 2.542301 7.993410 8.124068 8.531743 1.793561 1.793098 0.000000 0.2832722 0.1449025 0.1273501 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= 274 274 275 275 275 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 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= 17391 NPrTT= 83124 LenC2= 14368 LenP2D= 41282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.31D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 273 274 274 274 274 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2565.77483734210 -2563.34990740867 2.424929933430 -2565.46577149136 -2.115864082689 -2566.44174919593 -0.975977704571 -2566.45829727100 -0.016548075069 -2566.50860024232 -0.050302971323 -2566.50859787508 0.000002367239 -2566.51132737986 -0.002729504778 -2566.51170773381 -0.000380353953 -2566.51178940961 -0.000081675798 -2566.51181124313 -0.000021833515 -2566.51210817252 -0.000296929398 -2566.51210832195 -0.000000149423 -2566.51210871011 -0.000000388161 -2566.51210897105 -0.000000260947 -2566.51210901163 -0.000000040573 -2566.51210901591 -0.000000004282 -2566.51210901605 -0.000000000142 -2566.51210901601 0.000000000036 -2566.51210901604 -0.000000000029 -2566.51210902 20 2.559872421346e+03 -1.144115947294e+04 3.627727675967e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.36521471e-01 -6.73459590e-01 1.17806496e+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 17 17 17 15 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027129441 0.010156057 0.012543172 -0.023772628 0.011211546 0.020676831 -0.004749212 0.003711930 -0.028479504 0.008337213 0.017122943 0.005768046 -0.005311382 0.041805237 -0.016617392 -0.006832618 -0.019178216 0.029294920 0.048823397 0.019729891 -0.011743440 -0.003995146 -0.000852694 -0.086987059 -0.006887635 -0.004628403 0.038595815 -0.022232281 0.012921632 0.033295930 -0.007681922 0.008321400 -0.006095313 0.004307757 -0.003078853 -0.003503476 -0.001100633 -0.003689493 0.004126161 0.003679188 -0.002194999 -0.000712130 -0.006794730 -0.021326572 -0.011184741 -0.042551391 -0.034930964 -0.013689701 -0.004933401 0.002588981 0.001381156 0.015779259 -0.031678805 -0.011687894 0.020433511 -0.004573006 0.031970654 -0.005847695 0.000337822 0.005881301 0.004445013 0.003269097 -0.005123306 0.006522416 0.001841562 0.007445734 -0.004329544 -0.002834818 -0.005437935 0.002204466 0.005691837 -0.002274127 0.004742459 0.002432008 0.006267409 -0.001918890 -0.007319422 0.003969769 0.000278367 -0.004943230 0.003576430 0.002960277 0.002784243 -0.007115606 0.001817793 0.006858100 -0.003863118 -0.004079012 -0.002234372 -0.006940413 0.003541111 0.002385749 0.005893949 -0.006807831 0.003533629 0.002098155 -0.001774917 -0.006337221 0.003099516 0.010742815 0.001104122 -0.000858593 0.001138130 -0.001096236 -0.009033778 -0.003595390 -0.008496449 0.003760897 -0.007369150 0.006152822 0.006091544 -0.005141993 -0.001106751 -0.001354503 0.001796039 0.000266014 0.005860806 0.004600190 -0.004812203 -0.002908145 0.000041197 0.006146850 -0.000733920 0.003554075 -0.004306330 -0.002165641 0.000833287 -0.000754430 0.006911543 0.086987059 0.015003164 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2566.60585463996 -2566.60586868766 -0.000014047702 -2566.60586841684 0.000000270817 -2566.60586874761 -0.000000330770 -2566.60586875266 -0.000000005050 -2566.60586875682 -0.000000004155 -2566.60586875734 -0.000000000522 -2566.60586875731 0.000000000032 -2566.60586875731 -0.000000000007 -2566.60586876 9 2.557587972488e+03 -1.126331064691e+04 3.540719045761e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.733037 -100.729603 -100.729597 -76.499598 -18.833612 -18.796264 -18.794610 -18.786303 -18.752019 -10.093579 -10.049878 -10.016779 -9.961663 -9.960425 -9.926167 -9.908229 -9.897320 -9.895659 -9.893327 -9.892205 -9.881064 -9.211712 -9.208280 -9.208180 -7.038463 -7.035124 -7.034812 -7.023365 -7.023125 -7.019889 -7.019798 -7.019789 -7.019734 -6.470536 -4.687271 -4.687086 -4.685246 -1.034683 -0.970412 -0.961029 -0.931128 -0.882379 -0.867530 -0.773546 -0.769689 -0.750047 -0.721209 -0.702005 -0.690267 -0.687840 -0.634861 -0.605428 -0.579014 -0.568398 -0.554500 -0.541613 -0.520888 -0.518056 -0.476340 -0.468951 -0.464717 -0.445117 -0.430791 -0.429556 -0.427033 -0.422697 -0.420224 -0.413294 -0.403077 -0.390582 -0.384881 -0.377298 -0.370201 -0.363773 -0.354619 -0.350398 -0.348863 -0.346841 -0.335939 -0.333320 -0.329990 -0.321777 -0.313875 -0.310537 -0.307191 -0.304917 -0.301725 -0.295470 -0.290853 -0.288808 -0.285971 -0.282772 -0.282327 -0.279100 -0.271789 -0.261002 -0.255030 -0.250601 -0.241918 -0.241198 -0.099927 -0.079394 -0.064238 -0.054544 -0.030012 -0.009559 0.007055 0.044197 0.060376 0.071725 0.078936 0.083639 0.090369 0.097285 0.102206 0.107183 0.109629 0.116709 0.121503 0.129997 0.136100 0.137698 0.144160 0.148330 0.149686 0.157863 0.165311 0.166077 0.169906 0.172166 0.176529 0.179341 0.181272 0.185770 0.186467 0.189607 0.189904 0.196200 0.206191 0.214984 0.227169 0.233095 0.240091 0.249258 0.262416 0.269285 0.271243 0.274438 0.275802 0.279021 0.288411 0.289477 0.298214 0.302060 0.306400 0.311603 0.318896 0.325474 0.330651 0.334598 0.342451 0.344341 0.358606 0.361536 0.376742 0.383869 0.395930 0.402488 0.414081 0.422109 0.445359 0.449979 0.457648 0.461301 0.483261 0.488120 0.495123 0.508533 0.525960 0.530532 0.556394 0.574695 0.584990 0.599877 0.601259 0.619623 0.641213 0.654618 0.667629 0.677584 0.690044 0.697524 0.705159 0.715049 0.724367 0.741156 0.762025 0.781420 0.789687 0.798450 0.805442 0.819329 0.833479 0.844967 0.856433 0.863803 0.865669 0.889576 0.903498 0.910806 0.913416 0.937591 0.941647 0.951250 0.965039 0.973301 0.985674 0.992619 1.004400 1.015866 1.027156 1.037941 1.044587 1.067262 1.069447 1.075574 1.084002 1.087260 1.093604 1.101346 1.105381 1.114387 1.123354 1.141473 1.173483 1.190064 1.218832 1.234865 1.247712 1.259645 1.284632 1.294288 1.363829 1.450580 1.512700 1.588870 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0.00087 0.00209 0.00092 0.00150 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74388 1.22395 0.97509 1.01077 1.09933 0.90532 1.79137 1.79194 1.80305 0.22818 0.22820 0.22687 0.77890 0.78543 0.93210 0.68331 0.72707 0.91888 0.74388 1.22396 0.97502 1.01089 1.09589 0.90751 1.78602 1.79971 1.80066 0.22898 0.22747 0.22738 0.70653 0.88558 0.89787 0.60247 0.88399 0.88908 0.74388 1.22395 0.97499 1.01094 1.09815 0.90568 1.80306 1.80177 1.78161 0.22686 0.22710 0.22934 0.93234 0.91409 0.65070 0.91336 0.90179 0.51502 0.74230 1.22722 0.95518 1.02538 1.05107 0.27533 1.83094 1.82772 1.82966 0.16499 0.16616 0.16497 0.57704 0.53101 0.56277 0.33550 0.30464 0.12528 1.13244 0.85922 0.95043 0.91521 1.11894 1.12756 1.16149 0.31526 0.32017 0.33750 1.13246 0.85935 0.94071 0.95432 1.28765 0.96573 1.13454 0.52084 0.29408 0.41477 1.13246 0.85932 0.93950 0.96818 1.03677 1.25325 1.10190 0.30427 0.50222 0.42316 1.13274 0.85901 0.96718 1.01247 1.12239 1.18339 1.00028 0.45705 0.48317 0.37834 1.13255 0.85911 0.98062 0.85327 1.14343 1.13475 1.09515 0.38078 0.37779 0.24965 1.17438 0.81400 0.71558 0.71671 0.79692 0.78859 0.98182 0.11140 -0.00025 0.18405 1.17431 0.81424 0.72498 0.63285 0.86033 0.89966 0.89183 0.10105 0.13284 0.14979 1.17430 0.81425 0.72464 0.61666 0.88256 0.89161 0.88214 0.09842 0.12496 0.13656 1.17424 0.81413 0.72476 0.68248 0.86701 0.88048 0.94103 0.10346 0.14232 0.18350 1.17431 0.81429 0.72447 0.60878 0.87559 0.88981 0.88543 0.10485 0.12214 0.14786 1.17484 0.81369 0.71151 0.98113 0.75463 0.82980 0.79801 0.20613 0.17168 0.18035 1.17475 0.81383 0.81665 0.25633 0.80185 0.79966 0.80121 0.06891 0.08967 0.05828 1.17426 0.81437 0.72478 0.68590 0.90531 0.89504 0.89990 0.20704 0.18835 0.19810 1.17446 0.81424 0.75044 0.60802 0.92572 0.82077 0.81970 0.12035 0.10898 0.11412 1.17446 0.81424 0.75013 0.60387 0.67895 0.95424 0.93373 0.04275 0.15258 0.10148 1.17424 0.81439 0.72924 0.67038 0.88028 0.92658 0.90866 0.13555 0.21762 0.17844 1.17423 0.81437 0.72734 0.67818 0.92279 0.91857 0.87667 0.20238 0.20311 0.14052 0.48925 0.13292 0.51341 0.27728 0.51119 0.25958 0.51357 0.27876 0.51295 0.29755 0.50804 0.25475 0.50726 0.25608 0.51346 0.28561 0.51384 0.29586 0.51050 0.27721 0.51127 0.27157 0.51079 0.27935 0.51489 0.25998 0.50984 0.24602 0.51321 0.25461 0.51429 0.26424 0.50755 0.25250 0.51078 0.27501 0.50648 0.27838 0.50805 0.25490 0.50827 0.25816 0.50668 0.28413 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 Cl Cl Cl P O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.146369 0.107102 0.145378 1.302838 -0.238224 -0.504461 -0.521034 -0.596010 -0.207101 -0.283210 -0.381891 -0.346108 -0.513402 -0.347521 -0.621772 0.318880 -0.693040 -0.256798 -0.206430 -0.635381 -0.658168 0.377831 0.209311 0.229224 0.207671 0.189505 0.237210 0.236651 0.200933 0.190303 0.212288 0.217156 0.209860 0.225130 0.244145 0.232183 0.221474 0.239953 0.214203 0.215136 0.237054 0.233569 0.209194 0.00000 -1.76655059e-01 -1.33187895e+00 2.33682012e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4490 -3.3853 0.5940 3.4662 -139.0407 -146.7771 -164.0209 -0.3899 9.6566 6.6183 10.9056 3.1691 -14.0747 -0.3899 9.6566 6.6183 15.2869 -117.7376 33.9367 2.6875 -48.9102 67.6116 -9.8479 -32.4924 5.6255 15.7806 -7289.4544 -2840.2940 -1808.6826 94.9640 238.4071 68.0576 90.7223 73.6116 65.9570 -1701.6385 -1586.9935 -776.2445 29.2742 -34.0496 19.1282 0 -2566.6058688 3.159E-9 1.34E-5 8.1080112,2.3561528,-10.464164,-0.2899048,7.1794319,4.9205427 C01 [X(C12H22Cl3O5P1)] -0.1766551 -1.331879 0.233682 @ -0.000006293 0.000002426 0.000014108 -0.000026307 0.000008907 0.000011948 -0.000004942 0.000024399 0.000018617 -0.000005506 0.000019840 0.000009554 -0.000009952 -0.000021005 0.000015021 -0.000005063 -0.000009195 0.000039628 0.000029901 -0.000030894 -0.000003383 -0.000000649 0.000013039 -0.000014632 0.000005025 0.000003753 0.000008504 0.000015257 0.000018768 -0.000001990 -0.000007954 -0.000001377 -0.000005661 -0.000000256 -0.000012277 0.000000289 -0.000005900 -0.000018929 -0.000003779 0.000000328 0.000004555 0.000005051 0.000032921 -0.000000535 -0.000004095 0.000025372 -0.000002411 -0.000040486 0.000000409 -0.000008476 0.000003545 0.000016419 -0.000008811 -0.000045930 -0.000067739 0.000027993 0.000000716 0.000000557 -0.000006696 -0.000008300 0.000000254 -0.000002090 0.000005963 0.000000292 0.000008021 0.000007652 0.000001907 -0.000001424 -0.000010155 -0.000000242 -0.000001401 0.000000790 0.000000020 -0.000000989 -0.000000895 0.000002991 -0.000007093 -0.000003236 -0.000002221 -0.000005868 -0.000010110 0.000003962 0.000001458 -0.000008581 -0.000002430 0.000001374 0.000000696 0.000000472 -0.000003736 -0.000004501 -0.000003429 -0.000005997 0.000005727 -0.000001463 -0.000005813 0.000002681 -0.000000964 -0.000008948 -0.000000537 -0.000005091 0.000004256 -0.000008402 -0.000000294 0.000028529 0.000011026 0.000013641 0.000000483 0.000006183 0.000007832 -0.000003047 0.000000249 0.000012196 0.000009385 -0.000004343 -0.000008624 0.000001725 -0.000005423 0.000002273 0.000007183 -0.000007988 -0.000004820 -0.000009287 0.000009169 -0.000001170 -0.000005701 0.000007935 -0.000000720 -0.000004092 0.000007373 361.4581609999999 AuxInfo=1/0/N:17,20,21,14,18,19,12,11,13,16,10,15,1,2,3,9,8,6,7,5,4/E:(2,3)(5,6)(13,14,15)(18,19)/CRV:10.3,16.1,17.1,21.4/rA:43ClClClP4OOOO1O1CCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;;s4s5;;s11;s11;s12;s1s2s3s10;s5s9s13;s14;s6;s7;s18;s19;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000050376 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C12H22Cl3O5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 361.4581609999999 0 1 AuxInfo=1/0/N:17,20,21,14,18,19,12,11,13,16,10,15,1,2,3,9,8,6,7,5,4/E:(2,3)(5,6)(13,14,15)(18,19)/CRV:10.3,16.1,17.1,21.4/rA:43ClClClP4OOOO1O1CCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;;s4s5;;s11;s11;s12;s1s2s3s10;s5s9s13;s14;s6;s7;s18;s19;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22354.inp" -scrdir="/scratch/" chk=000050376-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 000050376 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 35 35 35 31 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000252 0.000062 0.064990 0.025782 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.908299e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2598.3978249273 286 640 286 100 100 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 0 361.4581609999999 AuxInfo=1/0/N:17,20,21,14,18,19,12,11,13,16,10,15,1,2,3,9,8,6,7,5,4/E:(2,3)(5,6)(13,14,15)(18,19)/CRV:10.3,16.1,17.1,21.4/rA:43ClClClP4OOOO1O1CCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;;s4s5;;s11;s11;s12;s1s2s3s10;s5s9s13;s14;s6;s7;s18;s19;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.024815 0.000000 3.032623 3.025943 0.000000 3.371778 4.596042 3.579297 0.000000 4.070694 3.111874 3.069531 2.772790 0.000000 5.030893 5.612631 4.636184 1.741256 2.908136 0.000000 3.552689 5.101326 4.897841 1.724151 3.801060 2.703087 0.000000 3.533597 5.315306 3.436562 1.593614 3.882692 2.785750 2.841692 0.000000 5.152789 4.025901 5.218856 3.902163 2.344323 3.695574 3.967940 5.423339 0.000000 2.767364 2.776072 2.809187 1.938269 1.450575 2.884770 2.704611 3.093006 2.743867 0.000000 6.586775 4.326049 4.969994 5.719779 2.984669 5.379621 6.664328 6.722554 3.531011 4.316032 0.000000 6.729928 4.049270 5.579991 6.472941 3.740102 6.371669 7.145178 7.576892 3.688021 4.785275 1.544537 0.000000 6.379948 4.668577 5.135857 4.848411 2.406890 4.198528 5.660430 6.040250 2.483474 3.753018 1.556212 2.593913 0.000000 7.392163 4.478672 6.002542 7.591676 4.868280 7.641028 8.367064 8.519657 5.155455 5.836070 2.569484 1.545785 3.969303 0.000000 1.855796 1.878437 1.848606 2.924519 2.423258 4.199967 3.706866 3.448181 3.956162 1.529737 4.776305 5.056854 4.685407 5.751397 0.000000 5.099959 3.757541 4.459219 3.685041 1.437449 3.372690 4.281398 5.041271 1.241975 2.450888 2.550791 3.125263 1.510561 4.541308 3.578005 0.000000 7.944560 4.930972 7.001038 8.568727 5.948773 8.756292 9.125457 9.559449 5.861780 6.703146 3.949965 2.573095 5.166945 1.543733 6.512390 5.524204 0.000000 6.012591 6.625807 5.051371 2.777298 3.823406 1.496718 3.984416 3.085828 4.963849 4.039076 5.924535 7.147510 4.841512 8.314691 5.130549 4.402231 9.578249 0.000000 4.661064 6.559357 6.118753 2.774756 5.182942 3.390945 1.494063 3.385801 5.236662 4.163539 8.023095 8.569285 6.909170 9.828779 5.095447 5.604824 10.597321 4.382229 0.000000 6.424269 6.468447 4.742059 3.601966 3.602412 2.497727 5.064322 3.845788 5.094821 4.273560 5.073748 6.465537 4.224907 7.488388 5.185526 4.214665 8.873943 1.529653 5.728613 0.000000 5.206583 7.084202 7.176701 4.050737 6.120101 4.682931 2.413131 4.774368 5.693004 5.023965 8.837866 9.166889 7.721341 10.446312 5.883803 6.333829 11.031765 5.802908 1.525340 7.121766 0.000000 2.951861 2.922356 3.790207 2.450299 2.116462 3.300560 2.455298 3.804655 2.256753 1.108093 4.662242 4.863780 3.982069 6.016840 2.173583 2.498763 6.688699 4.665481 3.936725 5.073844 4.490484 0.000000 7.620300 5.364234 5.765917 6.579425 3.930151 6.052867 7.604155 7.508866 4.456869 5.322458 1.107774 2.180391 2.167718 2.809672 5.786240 3.479603 4.247100 6.395107 8.910168 5.362508 9.777722 5.716784 0.000000 5.972984 3.805736 4.022335 5.315345 2.646807 5.190185 6.445217 6.114306 3.898686 3.916766 1.106151 2.184320 2.182339 2.801496 4.122159 2.787786 4.241511 5.642532 7.825451 4.723457 8.740742 4.480160 1.780027 0.000000 5.856074 3.162455 5.130986 5.912925 3.328606 6.042109 6.421455 7.064465 3.122599 4.102648 2.185267 1.108921 2.834477 2.174841 4.310677 2.783339 2.792719 6.994488 7.873353 6.515134 8.371144 4.038598 3.098456 2.545827 0.000000 7.528685 4.928620 6.581105 7.071143 4.417960 6.798265 7.587792 8.298351 3.807006 5.461666 2.183659 1.109719 2.826468 2.182940 5.920450 3.481370 2.804530 7.612686 8.956219 6.987906 9.455066 5.382266 2.531066 3.099843 1.775877 0.000000 7.193878 5.436483 6.194839 5.590357 3.340611 4.787666 6.174112 6.895501 2.621322 4.556803 2.202476 2.834095 1.103288 4.276989 5.586177 2.120582 5.303718 5.476731 7.346729 4.967241 8.023973 4.570573 2.541966 3.103436 3.156929 2.616346 0.000000 6.675258 5.302891 5.142509 4.701536 2.609355 3.784534 5.721822 5.741995 3.182587 3.993899 2.186630 3.533840 1.105741 4.752328 4.985191 2.131908 6.076545 4.116411 6.853420 3.314195 7.829996 4.417704 2.457167 2.514413 3.850868 3.813136 1.794569 0.000000 6.838851 3.965009 5.234031 7.280914 4.657593 7.499257 8.182372 8.037883 5.403714 5.535390 2.789757 2.176230 4.246223 1.108896 5.208472 4.668349 2.181464 8.107684 9.657187 7.248272 10.353190 5.864901 3.132561 2.564326 2.525107 3.093993 4.797140 4.905016 0.000000 8.322037 5.481182 6.666570 8.260042 5.499108 8.133380 9.137582 9.151141 5.837324 6.615132 2.796836 2.180680 4.252519 1.109420 6.609072 5.126560 2.182111 8.659136 10.570612 7.687623 11.259456 6.869164 2.580097 3.121171 3.091327 2.538735 4.472127 4.887448 1.776037 0.000000 7.239947 4.255528 6.667281 8.183645 5.731040 8.552003 8.601730 9.184549 5.561895 6.264315 4.273312 2.839127 5.327151 2.197415 5.975460 5.374928 1.106326 9.495341 10.073973 8.939012 10.411025 6.147143 4.811143 4.465641 2.605124 3.166325 5.519817 6.299131 2.544951 3.108058 0.000000 8.599075 5.577985 7.519540 9.419523 6.813294 9.665130 10.047303 10.306674 6.915441 7.551485 4.766520 3.536417 6.103450 2.202776 7.203686 6.512299 1.105346 10.420844 11.531598 9.637052 11.992420 7.607508 4.935408 4.925799 3.808792 3.820797 6.292521 6.941860 2.529772 2.528087 1.786942 0.000000 8.659711 5.699915 7.848506 9.068224 6.435527 9.113991 9.516257 10.176965 5.981842 7.238708 4.277611 2.840516 5.330306 2.198993 7.233705 5.776522 1.106377 9.971662 10.953745 9.300526 11.312985 7.113084 4.470035 4.809538 3.156254 2.619129 5.235387 6.284366 3.108610 2.550483 1.785382 1.787336 0.000000 6.922877 7.526781 6.134251 3.580683 4.622234 2.056334 4.452740 3.991794 5.358415 4.878432 6.515882 7.740997 5.281178 8.991562 6.094069 4.932586 10.244767 1.103036 4.600104 2.195466 5.932658 5.345981 6.907963 6.383336 7.633088 8.076291 5.731991 4.516097 8.887986 9.284747 10.195613 11.129121 10.543598 0.000000 5.847558 6.895330 4.976314 2.785958 4.401480 2.130508 4.031774 2.515148 5.743496 4.346423 6.718839 7.914187 5.756797 8.999804 5.221171 5.204264 10.251615 1.106151 4.238501 2.187642 5.744876 5.041223 7.229312 6.298611 7.692556 8.468585 6.470210 5.068661 8.681810 9.388194 10.110464 11.051962 10.725429 1.806126 0.000000 4.565900 6.843685 6.024166 2.965658 5.635300 3.831155 2.127044 3.016401 6.056806 4.538539 8.573093 9.178741 7.558480 10.350050 5.224693 6.280166 11.157665 4.568781 1.106241 5.911010 2.194895 4.504308 9.454614 8.246090 8.483485 9.664621 8.106237 7.431536 10.069870 11.094647 10.622145 12.038332 11.600286 4.887105 4.153980 0.000000 5.529297 7.158159 6.571919 3.023979 5.324697 3.036943 2.122291 3.683834 5.300612 4.560093 8.027709 8.703298 6.781525 10.034749 5.685299 5.619743 10.892586 3.861873 1.106700 5.309140 2.192436 4.405064 8.825041 7.904463 8.116191 9.019181 7.144849 6.601018 9.926043 10.689914 10.461995 11.856019 11.189699 3.842674 3.814850 1.805991 0.000000 5.735484 5.696803 3.734667 3.371946 3.115509 2.791212 5.009278 3.459376 5.021559 3.770242 4.675801 6.028656 4.106492 6.910448 4.418082 4.028202 8.296269 2.184417 5.853609 1.103991 7.245419 4.721130 5.045176 4.113860 6.036510 6.700029 5.023078 3.327352 6.535497 7.163101 8.328647 8.995305 8.832594 3.112238 2.535873 5.948298 5.636855 0.000000 6.841441 6.464704 5.182449 4.066627 3.442413 2.751602 5.372106 4.647488 4.607160 4.392557 4.399203 5.821902 3.435034 6.917756 5.436185 3.699811 8.307946 2.182941 6.135372 1.103881 7.413350 5.068986 4.589027 4.257602 5.984791 6.221583 4.056675 2.428698 6.821843 7.042676 8.453296 9.107751 8.633030 2.535564 3.106966 6.491741 5.669845 1.794009 0.000000 7.328104 7.448633 5.474941 4.535905 4.665085 3.450526 6.001537 4.507681 6.174774 5.330253 5.880777 7.340366 5.126610 8.276292 6.140841 5.273456 9.715995 2.167796 6.515095 1.106442 7.954187 6.161083 6.015943 5.505165 7.479899 7.857757 5.826566 4.127448 8.007381 8.372724 9.849242 10.426670 10.150420 2.548026 2.528814 6.596635 6.020137 1.791355 1.790553 0.000000 5.594492 7.037699 7.468802 4.326112 5.983532 4.708454 2.655039 5.342094 5.147505 5.028207 8.488522 8.733687 7.308831 10.077205 6.042768 5.946594 10.603744 5.949186 2.174182 7.201999 1.102918 4.328454 9.414259 8.525646 7.950546 8.904936 7.474797 7.499743 10.097667 10.877123 10.001237 11.606841 10.786878 5.993567 6.092015 3.107492 2.532763 7.388620 7.329364 8.090340 0.000000 4.659628 6.727485 7.002311 4.290975 6.265729 5.255709 2.663394 4.913778 5.923020 5.015422 9.008478 9.210516 8.035231 10.395726 5.622192 6.575420 10.880672 6.430317 2.174507 7.657302 1.102986 4.435180 10.008550 8.847523 8.328955 9.559326 8.396909 8.240012 10.245156 11.278907 10.174274 11.798634 11.215559 6.708270 6.311301 2.534138 3.106263 7.632042 7.981647 8.528566 1.790897 0.000000 6.155077 8.169944 8.114544 4.912713 7.129383 5.415457 3.389428 5.449710 6.704405 6.063129 9.852620 10.227458 8.683168 11.526264 6.913411 7.339009 12.126003 6.375129 2.166748 7.786967 1.105723 5.578717 10.763284 9.760371 9.452786 10.491421 8.954817 8.726038 11.436581 12.321119 11.511144 13.092362 12.390556 6.378421 6.232352 2.547344 2.542301 7.993410 8.124068 8.531743 1.793561 1.793098 0.000000 C12H22Cl3O5P 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 0 361.4581609999999 AuxInfo=1/0/N:17,20,21,14,18,19,12,11,13,16,10,15,1,2,3,9,8,6,7,5,4/E:(2,3)(5,6)(13,14,15)(18,19)/CRV:10.3,16.1,17.1,21.4/rA:43ClClClP4OOOO1O1CCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;;s4s5;;s11;s11;s12;s1s2s3s10;s5s9s13;s14;s6;s7;s18;s19;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2832723 0.1449025 0.1273502 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= 17391 NPrTT= 83124 LenC2= 14368 LenP2D= 41282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.31D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 272 272 273 273 273 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2565.89766706392 -2563.52347872207 2.374188341848 -2565.53973195947 -2.016253237402 -2566.52235459367 -0.982622634197 -2566.49960931222 0.022745281445 -2566.53907900249 -0.039469690265 -2566.60235933090 -0.063280328419 -2566.60529271549 -0.002933384586 -2566.60544059691 -0.000147881415 -2566.60558541146 -0.000144814554 -2566.60559211979 -0.000006708333 -2566.60588553155 -0.000293411762 -2566.60588541101 0.000000120540 -2566.60588599902 -0.000000588004 -2566.60588657332 -0.000000574304 -2566.60588671431 -0.000000140985 -2566.60588671892 -0.000000004609 -2566.60588671944 -0.000000000521 -2566.60588671968 -0.000000000246 -2566.60588671977 -0.000000000083 -2566.60588672 20 2.557587975065e+03 -1.126331063635e+04 3.540718949633e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290097. IVT= 267928 IEndB= 267928 NGot= 939524096 MDV= 97053808 LenX= 97053808 LenY= 96971571 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854034976. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.86D-14 1.00D-09 XBig12= 2.63D+02 4.15D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 1.66D+02 1.84D+00. 129 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 6.30D-01 1.08D-01. 129 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 4.53D-04 1.86D-03. 78 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 1.22D-07 3.61D-05. 9 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 9.81D-12 2.53D-07. 3 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 1.87D-15 5.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 606 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.554 4.474 191.504 -1.975 -10.697 184.620 349.716 21.494 313.944 15.831 -13.384 370.161 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4374.200S 2017-05-16T22:37:30.000+02:00 -100.73301 -100.72965 -100.72958 -76.49960 -18.83361 -18.79628 -18.79460 -18.78632 -18.75203 -10.09358 -10.04989 -10.01678 -9.96166 -9.96043 -9.92616 -9.90823 -9.89732 -9.89566 -9.89332 -9.89221 -9.88106 -9.21169 -9.20832 -9.20816 -7.03844 -7.03516 -7.03480 -7.02334 -7.02310 -7.01987 -7.01983 -7.01978 -7.01977 -6.47054 -4.68728 -4.68709 -4.68525 -1.03469 -0.97041 -0.96103 -0.93113 -0.88238 -0.86753 -0.77354 -0.76969 -0.75005 -0.72121 -0.70200 -0.69027 -0.68784 -0.63486 -0.60543 -0.57901 -0.56840 -0.55450 -0.54161 -0.52089 -0.51806 -0.47634 -0.46895 -0.46472 -0.44512 -0.43079 -0.42956 -0.42703 -0.42270 -0.42022 -0.41330 -0.40308 -0.39058 -0.38488 -0.37730 -0.37020 -0.36377 -0.35462 -0.35040 -0.34886 -0.34684 -0.33594 -0.33332 -0.32999 -0.32178 -0.31386 -0.31054 -0.30720 -0.30492 -0.30172 -0.29547 -0.29085 -0.28882 -0.28597 -0.28278 -0.28233 -0.27910 -0.27179 -0.26101 -0.25503 -0.25061 -0.24192 -0.24120 -0.09992 -0.07939 -0.06424 -0.05454 -0.03002 -0.00957 0.00706 0.04419 0.06037 0.07172 0.07893 0.08364 0.09037 0.09729 0.10221 0.10719 0.10962 0.11670 0.12150 0.13000 0.13610 0.13770 0.14416 0.14833 0.14968 0.15786 0.16531 0.16608 0.16991 0.17216 0.17652 0.17934 0.18127 0.18577 0.18646 0.18960 0.18991 0.19620 0.20618 0.21498 0.22716 0.23309 0.24009 0.24926 0.26242 0.26929 0.27124 0.27443 0.27581 0.27901 0.28843 0.28948 0.29820 0.30205 0.30642 0.31159 0.31889 0.32547 0.33064 0.33460 0.34244 0.34435 0.35861 0.36154 0.37673 0.38390 0.39592 0.40251 0.41408 0.42209 0.44537 0.44999 0.45762 0.46131 0.48326 0.48808 0.49510 0.50853 0.52598 0.53046 0.55637 0.57464 0.58497 0.59988 0.60125 0.61961 0.64118 0.65462 0.66763 0.67761 0.69004 0.69750 0.70518 0.71505 0.72436 0.74116 0.76203 0.78142 0.78967 0.79844 0.80545 0.81931 0.83352 0.84496 0.85643 0.86380 0.86565 0.88958 0.90349 0.91081 0.91339 0.93759 0.94165 0.95123 0.96503 0.97328 0.98567 0.99263 1.00439 1.01587 1.02716 1.03794 1.04459 1.06726 1.06944 1.07557 1.08400 1.08726 1.09360 1.10134 1.10538 1.11438 1.12335 1.14147 1.17347 1.19006 1.21882 1.23484 1.24771 1.25963 1.28462 1.29429 1.36381 1.45057 1.51268 1.58885 1.64006 1.70401 1.77966 4.70537 4.72926 4.77505 5.85024 5.85101 5.86390 5.88296 5.88954 5.89592 5.90076 5.90189 5.92066 6.27768 8.57784 8.70783 8.72302 22.37969 22.40356 22.46553 22.48936 22.51469 22.55152 22.58907 22.60692 22.61998 22.63391 22.65798 22.66863 41.43921 41.48095 41.50291 41.51797 41.54466 166.64246 217.45021 217.58889 217.60591 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 Cl Cl Cl P O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.146403 0.107080 0.145304 1.302492 -0.238206 -0.504432 -0.520961 -0.595914 -0.207023 -0.282970 -0.382048 -0.346030 -0.513139 -0.347392 -0.621675 0.318631 -0.693099 -0.256865 -0.206351 -0.635397 -0.658191 0.377731 0.209331 0.229252 0.207652 0.189474 0.237155 0.236607 0.200885 0.190262 0.212296 0.217165 0.209872 0.225139 0.244168 0.232174 0.221464 0.239965 0.214215 0.215147 0.237058 0.233577 0.209195 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 Cl Cl Cl P O O O O O C C C C C C C C C C C C 0.146403 0.107080 0.145304 1.302492 -0.238206 -0.504432 -0.520961 -0.595914 -0.207023 0.094761 0.056536 0.051095 -0.039376 0.043754 -0.621675 0.318631 -0.053767 0.212442 0.247287 0.033930 0.021639 0.00000 1.23366940e-01 1.35277293e+00 1.20172381e-01 2.35554303e+02 4.47393318e+00 1.91504076e+02 -1.97535446e+00 -1.06971389e+01 1.84619686e+02 -7.1901 -0.0029 -0.0024 -0.0021 6.6013 8.9469 12.5070 13.7173 26.1036 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.3535 12.3631 25.8886 29.4200 37.7848 43.0752 47.3063 52.7122 54.7381 65.3961 73.0671 77.4782 99.2381 115.2255 124.6678 160.2807 163.3696 177.7262 182.4178 190.0800 196.4461 202.3280 223.2842 237.0195 245.2098 254.2534 267.9761 278.2410 285.1086 309.7336 320.2830 359.2901 383.3622 388.4459 405.4436 435.5814 457.6848 483.1012 549.1253 585.8409 614.8305 662.2323 676.0507 688.7571 712.7857 730.5766 757.4302 793.9149 801.1474 810.9675 834.7127 850.2511 856.8444 886.6743 908.9476 918.8715 981.6329 991.4036 1010.0419 1017.4059 1025.7712 1035.0804 1059.2257 1081.9815 1091.7261 1095.1462 1107.8165 1108.2648 1133.8941 1144.1159 1158.8767 1210.1624 1213.9102 1240.1512 1253.5634 1272.9456 1275.1516 1280.4342 1288.4420 1296.3769 1316.3795 1340.1747 1353.8379 1356.7600 1364.2079 1390.5129 1391.1914 1395.6828 1444.5307 1458.7859 1462.0884 1464.1823 1465.7704 1467.7957 1476.8458 1477.7496 1478.1409 1478.2437 1487.3408 1487.7624 1680.0499 2961.7471 2969.8053 2973.6803 2986.8170 2989.3801 2989.9080 2996.8420 3002.2264 3009.2935 3014.4461 3022.3880 3026.7056 3054.4114 3056.6619 3070.2076 3073.2110 3076.6482 3082.5344 3090.2526 3093.3228 3106.3617 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