Gaussian 09 GINC-KIMIK2076 CBGUSER 000081346 EM64L-G09RevD.01 11-Jun-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 373.95939999999985 0 1 AuxInfo=1/0/N:21,22,13,14,11,12,9,10,15,16,19,20,17,18,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:36ClClClClOOO1O1C3C3CCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s5;s6;s11;s12;s1s9;s2s10;s5s7s9;s6s8s10;s3s15;s4s16s19;s13;s14;s11;s11;s12;s12;s13;s13;s14;s14;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10322.inp" -scrdir="/scratch/" chk=000081346.chk nprocshared=4 mem=3GB #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 000081346 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 35 35 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 5 6 6 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 19 21 21 21 22 22 22 15 16 19 20 11 17 12 18 17 18 10 15 17 16 18 13 23 24 14 25 26 21 27 28 22 29 30 19 20 20 31 32 33 34 35 36 1.7398 1.7399 1.7422 1.7423 1.4316 1.3649 1.4317 1.3651 1.2332 1.2332 1.3948 1.3949 1.4631 1.3949 1.463 1.521 1.0962 1.0961 1.5209 1.0961 1.0963 1.518 1.0967 1.0965 1.5181 1.0965 1.0967 1.3949 1.3949 1.3949 1.0947 1.0946 1.0946 1.0947 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 10 10 15 9 9 16 5 5 5 13 13 23 6 6 6 14 14 25 11 11 11 21 21 27 12 12 12 22 22 29 1 1 9 2 2 10 5 5 7 6 6 8 3 3 15 4 4 16 13 13 13 31 31 32 14 14 14 34 34 35 5 6 9 9 9 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 18 15 17 17 16 18 18 13 23 24 23 24 24 14 25 26 25 26 26 21 27 28 27 28 28 22 29 30 29 30 30 9 19 19 10 20 20 7 9 9 8 10 10 15 20 20 16 19 19 31 32 33 32 33 33 34 35 36 35 36 36 116.5282 116.5236 120.0038 119.1801 120.8161 119.9928 119.1921 120.8152 108.8674 109.1048 109.2069 110.1701 110.2043 109.2647 108.8629 109.1517 109.1574 110.207 110.1748 109.2643 111.8427 109.5508 109.5808 109.8465 109.9109 105.9362 111.8429 109.5903 109.5449 109.8609 109.8986 105.93 118.9294 121.066 120.0046 118.929 121.0621 120.0089 124.6602 111.2363 124.1035 124.6592 111.2322 124.1085 119.8186 120.1883 119.9931 119.8162 120.1869 119.9968 110.9997 110.2806 111.0016 108.0692 108.3046 108.0781 111.0087 110.2771 110.9934 108.0779 108.3067 108.0701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 11 11 18 18 18 12 12 15 15 17 17 10 10 17 17 10 10 15 15 9 9 18 18 9 9 16 16 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 11 11 11 27 27 27 28 28 28 12 12 12 29 29 29 30 30 30 1 1 9 9 2 2 10 10 3 3 15 15 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 15 15 15 15 16 16 16 16 19 19 19 19 11 11 11 17 17 12 12 12 18 18 10 10 10 10 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 19 19 20 20 20 20 20 20 20 20 13 23 24 7 9 14 25 26 8 10 16 18 16 18 1 19 1 19 5 7 5 7 2 20 2 20 6 8 6 8 21 27 28 21 27 28 21 27 28 22 29 30 22 29 30 22 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 20 3 20 4 19 4 19 4 16 4 16 -179.9979 59.7373 -59.6304 -0.0031 -179.9458 179.9983 59.6632 -59.7024 0.0001 -179.938 0.0027 179.988 -179.9737 0.0115 179.9999 0.0034 -0.0241 179.9795 89.9197 -90.0233 -90.0565 90.0005 179.9929 -0.0044 0.0079 -179.9894 -90.0401 90.0214 89.945 -89.9935 -179.3863 -57.3483 58.4732 -59.7816 62.2564 178.0778 60.8635 -177.0985 -61.2771 -179.3872 -57.3034 58.5126 -59.7057 62.3781 178.1941 60.9437 -176.9725 -61.1565 60.2798 -179.9822 -60.2318 -61.5885 58.1495 177.8999 -177.7689 -58.0308 61.7196 60.2916 -179.956 -60.2232 -61.637 58.1154 177.8482 -177.8111 -58.0587 61.6741 0.0092 179.9957 -179.9944 -0.0079 0.0015 -179.9973 179.9988 0.0 -0.0062 179.9927 -179.9927 0.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 75966 LenC2= 12690 LenP2D= 37798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.65D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00412 0.00475 0.00496 0.00512 0.00526 0.00836 0.01283 0.01797 0.01921 0.02045 0.02143 0.02154 0.02165 0.02177 0.02201 0.02486 0.02731 0.02829 0.03797 0.03802 0.04816 0.04972 0.05157 0.05338 0.05453 0.05551 0.05562 0.05587 0.05643 0.05651 0.05672 0.06251 0.08158 0.08254 0.11189 0.11390 0.12040 0.12057 0.13554 0.13570 0.15987 0.15996 0.16000 0.16005 0.16025 0.16199 0.18426 0.19286 0.21380 0.21857 0.21908 0.22142 0.22745 0.23462 0.24960 0.24980 0.24983 0.25013 0.25070 0.25316 0.25466 0.25952 0.26047 0.26595 0.29931 0.30315 0.30462 0.30589 0.30966 0.31197 0.31287 0.31569 0.32468 0.33238 0.34055 0.34066 0.34076 0.34080 0.34111 0.34143 0.34195 0.34215 0.34279 0.34282 0.34291 0.34309 0.34373 0.36046 0.36604 0.36990 0.40664 0.43535 0.44066 0.45046 0.46220 0.48253 0.50065 0.50401 0.50973 0.84047 0.87626 RFO step: Lambda=-4.05342334D-08. 1 2 0.00109002 0.00000066 0.00000050 0.00000006 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 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 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 3.40559 3.41410 3.39337 3.39354 2.83034 2.62554 2.83044 2.60552 2.35749 2.36628 2.68703 2.67230 2.85394 2.66864 2.85801 2.88766 2.08968 2.08899 2.88732 2.08968 2.09064 2.92022 2.09132 2.08951 2.92019 2.08926 2.08956 2.67294 2.67171 2.67450 2.08972 2.08640 2.08966 2.08988 2.08614 2.09030 2.02067 2.02874 2.08565 2.08812 2.10902 2.08749 2.07941 2.11419 1.86995 1.87962 1.89029 1.96440 1.96198 1.89443 1.86704 1.88794 1.88771 1.96348 1.96410 1.89073 1.93821 1.90531 1.90639 1.92156 1.92435 1.86650 1.93898 1.90345 1.90502 1.92358 1.92478 1.86643 2.09626 2.08001 2.10631 2.09490 2.07938 2.10814 2.17176 1.92282 2.18857 2.17737 1.93680 2.16899 2.10063 2.09234 2.09021 2.10206 2.09333 2.08779 1.94372 1.93206 1.94314 1.88122 1.88150 1.87954 1.94377 1.93057 1.94559 1.87977 1.88163 1.87975 -3.10526 1.06066 -0.98491 0.09957 -3.03295 -3.13016 1.03389 -1.01041 0.04111 -3.10814 -0.04144 -3.11452 3.07006 -0.00303 -3.08408 0.01974 0.08798 -3.09138 0.92681 -2.20560 -2.24530 0.90548 -3.06777 0.03145 0.00391 3.10313 -2.10251 1.03147 1.10867 -2.04053 -3.13503 -1.01319 1.02210 -1.07213 1.04971 3.08500 1.07357 -3.08777 -1.05248 -3.13018 -1.00656 1.02684 -1.05948 1.06414 3.09753 1.08224 -3.07733 -1.04393 1.04554 3.13816 -1.05491 -1.06677 1.02585 3.11596 -3.12211 -1.02949 1.06063 1.05432 -3.13903 -1.04802 -1.05751 1.03233 3.12334 -3.11425 -1.02441 1.06660 -0.02611 3.11662 -3.13028 0.01245 -0.03840 3.10035 -3.13799 0.00076 -0.02443 3.11999 3.11603 -0.02273 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00006 -0.00003 0.00007 0.00004 -0.00008 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 0.00000 -0.00001 0.00000 -0.00012 -0.00006 0.00011 0.00004 -0.00010 -0.00006 0.00007 -0.00003 0.00007 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00007 -0.00004 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00006 -0.00001 -0.00003 0.00004 0.00000 0.00006 -0.00005 -0.00002 -0.00004 -0.00002 0.00000 -0.00002 0.00009 -0.00002 -0.00001 0.00003 -0.00004 -0.00002 0.00006 -0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00005 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00008 -0.00011 0.00001 -0.00022 0.00020 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00077 -0.00074 -0.00081 0.00013 0.00012 0.00073 0.00079 0.00072 0.00016 0.00009 -0.00012 -0.00033 -0.00001 -0.00023 0.00009 -0.00001 -0.00001 -0.00012 0.00009 0.00007 0.00019 0.00018 0.00015 0.00013 0.00037 0.00035 0.00014 0.00006 -0.00008 -0.00015 -0.00026 -0.00030 -0.00024 -0.00032 -0.00036 -0.00030 -0.00022 -0.00026 -0.00019 -0.00017 -0.00018 -0.00016 -0.00022 -0.00023 -0.00021 -0.00018 -0.00019 -0.00018 0.00033 0.00032 0.00030 0.00036 0.00035 0.00032 0.00032 0.00031 0.00029 0.00011 0.00011 0.00010 0.00011 0.00011 0.00010 0.00011 0.00011 0.00010 0.00014 0.00003 0.00024 0.00013 -0.00012 -0.00003 -0.00011 -0.00001 -0.00014 -0.00023 -0.00002 -0.00012 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00007 -0.00006 0.00012 0.00005 -0.00004 -0.00002 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00007 -0.00001 0.00002 -0.00001 0.00002 0.00005 -0.00007 -0.00001 0.00000 0.00002 0.00003 0.00000 -0.00004 0.00002 0.00002 0.00005 -0.00003 -0.00002 -0.00003 0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00004 0.00006 -0.00001 -0.00003 0.00003 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00005 0.00006 0.00006 -0.00006 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 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0.00000 0.00000 0.00006 -0.00001 -0.00002 0.00000 0.00003 0.00002 0.00011 -0.00012 -0.00003 -0.00004 0.00000 0.00004 -0.00002 0.00004 0.00000 0.00000 0.00008 -0.00006 -0.00004 0.00003 0.00000 0.00003 0.00001 -0.00003 -0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00004 0.00004 0.00000 -0.00003 0.00002 0.00002 0.00001 0.00007 -0.00008 0.00000 -0.00027 0.00027 0.00005 -0.00005 0.00000 0.00003 -0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00065 -0.00065 -0.00068 -0.00028 -0.00031 0.00055 0.00063 0.00055 0.00012 0.00012 -0.00020 -0.00038 0.00009 -0.00009 -0.00012 0.00012 -0.00041 -0.00016 -0.00022 -0.00025 0.00007 0.00004 0.00012 0.00018 0.00031 0.00037 0.00062 0.00063 0.00044 0.00044 -0.00040 -0.00043 -0.00039 -0.00045 -0.00048 -0.00043 -0.00038 -0.00040 -0.00036 -0.00013 -0.00013 -0.00015 -0.00016 -0.00017 -0.00018 -0.00021 -0.00021 -0.00022 0.00047 0.00048 0.00044 0.00046 0.00046 0.00043 0.00046 0.00047 0.00044 0.00009 0.00009 0.00009 0.00007 0.00007 0.00007 0.00010 0.00010 0.00010 0.00023 0.00021 -0.00002 -0.00003 -0.00010 -0.00003 -0.00016 -0.00008 0.00007 -0.00001 0.00009 0.00001 3.40562 3.41415 3.39337 3.39351 2.83037 2.62534 2.83032 2.60575 2.35757 2.36614 2.68694 2.67236 2.85391 2.66868 2.85807 2.88766 2.08967 2.08898 2.88735 2.08968 2.09065 2.92024 2.09131 2.08951 2.92021 2.08927 2.08956 2.67292 2.67165 2.67459 2.08971 2.08641 2.08967 2.08988 2.08614 2.09031 2.02074 2.02873 2.08563 2.08811 2.10905 2.08751 2.07953 2.11407 1.86992 1.87958 1.89030 1.96444 1.96196 1.89447 1.86703 1.88794 1.88779 1.96341 1.96406 1.89076 1.93821 1.90534 1.90640 1.92153 1.92434 1.86652 1.93901 1.90346 1.90502 1.92356 1.92478 1.86642 2.09622 2.08005 2.10631 2.09487 2.07940 2.10816 2.17177 1.92289 2.18849 2.17737 1.93653 2.16926 2.10068 2.09229 2.09021 2.10210 2.09332 2.08777 1.94374 1.93203 1.94314 1.88122 1.88151 1.87952 1.94378 1.93056 1.94559 1.87978 1.88163 1.87975 -3.10591 1.06001 -0.98560 0.09929 -3.03326 -3.12961 1.03451 -1.00986 0.04123 -3.10801 -0.04163 -3.11489 3.07014 -0.00312 -3.08420 0.01986 0.08757 -3.09155 0.92659 -2.20585 -2.24523 0.90551 -3.06765 0.03163 0.00422 3.10350 -2.10189 1.03210 1.10911 -2.04009 -3.13543 -1.01361 1.02172 -1.07258 1.04924 3.08457 1.07319 -3.08817 -1.05285 -3.13031 -1.00669 1.02669 -1.05964 1.06397 3.09736 1.08203 -3.07754 -1.04416 1.04601 3.13863 -1.05447 -1.06631 1.02631 3.11640 -3.12164 -1.02902 1.06106 1.05441 -3.13893 -1.04793 -1.05744 1.03241 3.12341 -3.11415 -1.02431 1.06669 -0.02588 3.11684 -3.13029 0.01242 -0.03851 3.10032 -3.13815 0.00068 -0.02435 3.11999 3.11612 -0.02273 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000011 0.005558 0.001090 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.949373e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 5 6 6 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 19 21 21 21 22 22 22 15 16 19 20 11 17 12 18 17 18 10 15 17 16 18 13 23 24 14 25 26 21 27 28 22 29 30 19 20 20 31 32 33 34 35 36 1.8022 1.8067 1.7957 1.7958 1.4978 1.3894 1.4978 1.3788 1.2475 1.2522 1.4219 1.4141 1.5102 1.4122 1.5124 1.5281 1.1058 1.1054 1.5279 1.1058 1.1063 1.5453 1.1067 1.1057 1.5453 1.1056 1.1057 1.4145 1.4138 1.4153 1.1058 1.1041 1.1058 1.1059 1.1039 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 12 10 10 15 9 9 16 5 5 5 13 13 23 6 6 6 14 14 25 11 11 11 21 21 27 12 12 12 22 22 29 1 1 9 2 2 10 5 5 7 6 6 8 3 3 15 4 4 16 13 13 13 31 31 32 14 14 14 34 34 35 5 6 9 9 9 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 18 15 17 17 16 18 18 13 23 24 23 24 24 14 25 26 25 26 26 21 27 28 27 28 28 22 29 30 29 30 30 9 19 19 10 20 20 7 9 9 8 10 10 15 20 20 16 19 19 31 32 33 32 33 33 34 35 36 35 36 36 115.776 116.2381 119.4987 119.6404 120.838 119.6046 119.1416 121.1344 107.1404 107.6945 108.3059 112.552 112.413 108.5427 106.9732 108.171 108.1579 112.4989 112.5344 108.3308 111.0515 109.1662 109.2281 110.0975 110.2573 106.9424 111.0956 109.0597 109.1498 110.2129 110.2816 106.9385 120.1071 119.1756 120.6825 120.0291 119.1397 120.7874 124.4327 110.1694 125.3957 124.7539 110.9704 124.2742 120.3573 119.8824 119.7603 120.4394 119.9387 119.6217 111.3669 110.6987 111.3335 107.7858 107.8018 107.6895 111.3698 110.6136 111.4744 107.7031 107.8093 107.7015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 11 11 18 18 18 12 12 15 15 17 17 10 10 17 17 10 10 15 15 9 9 18 18 9 9 16 16 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 11 11 11 27 27 27 28 28 28 12 12 12 29 29 29 30 30 30 1 1 9 9 2 2 10 10 3 3 15 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 15 15 15 15 16 16 16 16 19 19 19 11 11 11 17 17 12 12 12 18 18 10 10 10 10 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 19 19 20 20 20 20 20 20 20 13 23 24 7 9 14 25 26 8 10 16 18 16 18 1 19 1 19 5 7 5 7 2 20 2 20 6 8 6 8 21 27 28 21 27 28 21 27 28 22 29 30 22 29 30 22 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 20 3 20 4 19 4 19 4 16 4 -177.9182 60.7715 -56.4314 5.7047 -173.7753 -179.3448 59.2375 -57.8922 2.3552 -178.0832 -2.3741 -178.4487 175.9013 -0.1734 -176.7049 1.131 5.0409 -177.1232 53.1021 -126.3718 -128.6462 51.88 -175.7702 1.8019 0.2243 177.7964 -120.4651 59.099 63.5223 -116.9137 -179.6239 -58.0513 58.5621 -61.4285 60.1442 176.7575 61.5111 -176.9162 -60.3029 -179.3459 -57.6714 58.8334 -60.7037 60.9707 177.4756 62.0076 -176.3179 -59.813 59.905 179.8031 -60.4422 -61.1213 58.7768 178.5316 -178.8835 -58.9854 60.7694 60.4079 -179.8529 -60.0471 -60.5908 59.1484 178.9543 -178.4336 -58.6944 61.1115 -1.4958 178.5694 -179.3517 0.7135 -2.2002 177.6369 -179.7937 0.0435 -1.3996 178.7624 178.5355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 373.95939999999985 AuxInfo=1/0/N:21,22,13,14,11,12,9,10,15,16,19,20,17,18,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:36ClClClClOOO1O1C3C3CCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s5;s6;s11;s12;s1s9;s2s10;s5s7s9;s6s8s10;s3s15;s4s16s19;s13;s14;s11;s11;s12;s12;s13;s13;s14;s14;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.268715 0.000000 3.159108 5.450392 0.000000 5.450486 3.158991 3.147008 0.000000 3.484973 5.730218 5.773954 6.612525 0.000000 5.731735 3.482914 6.612764 5.772850 3.303106 0.000000 3.507983 5.850319 5.894925 6.764183 2.301865 4.105642 0.000000 5.850335 3.507951 6.764117 5.894773 4.103891 2.301951 3.496808 0.000000 2.705663 4.008007 4.018692 4.532030 2.334598 3.171986 2.384278 3.249987 0.000000 4.008055 2.705690 4.532104 4.018763 3.170776 2.334653 3.249866 2.384229 1.394804 0.000000 4.433617 7.003352 7.060926 8.038088 1.431637 4.188892 2.718819 4.877357 3.662895 4.467183 0.000000 7.005810 4.430222 8.038355 7.058920 4.190313 1.431664 4.880588 2.718860 4.468914 3.662933 4.693506 0.000000 5.332114 7.744891 7.802767 8.759160 2.402382 4.733846 4.213654 5.946321 4.722131 5.414663 1.521023 5.095533 0.000000 7.748088 5.327855 8.759466 7.800068 4.736415 2.402262 5.950124 4.213595 5.416629 4.722082 5.097096 1.520931 5.040805 0.000000 1.739837 4.529298 2.719912 4.022077 3.193205 4.405964 3.272559 4.523768 1.394878 2.415982 4.494834 5.770509 5.440442 6.607746 0.000000 4.529256 1.739877 4.022029 2.719941 4.404936 3.192285 4.523671 3.272461 2.415843 1.394873 5.769024 4.493419 6.605959 5.438646 2.789607 0.000000 2.997844 5.164788 5.201930 5.994967 1.364946 3.345140 1.233241 3.374656 1.463070 2.464945 2.378701 4.349229 3.673587 5.266706 2.485398 3.748060 0.000000 5.164868 2.997812 5.995000 5.201895 3.343274 1.365127 3.374494 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 Cl 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97499 1.00885 1.09718 0.91825 1.80379 1.78162 1.80266 0.22656 0.22856 0.22706 0.94437 0.66000 0.92509 0.91256 0.51037 0.93466 0.74384 1.22401 0.97499 1.00885 1.09717 0.91825 1.80379 1.78163 1.80266 0.22656 0.22856 0.22706 0.94429 0.66008 0.92507 0.91250 0.51050 0.93467 0.74384 1.22400 0.97494 1.00920 1.09709 0.91433 1.78910 1.79859 1.80027 0.22803 0.22706 0.22749 0.75443 0.87771 0.89226 0.64854 0.80459 0.90180 0.74384 1.22400 0.97494 1.00920 1.09709 0.91434 1.78917 1.79850 1.80028 0.22803 0.22707 0.22749 0.75540 0.87654 0.89243 0.64992 0.80304 0.90205 1.13233 0.85929 0.95067 0.87896 1.05530 1.20629 1.18900 0.19644 0.39393 0.34787 1.13233 0.85929 0.95068 0.87902 1.05495 1.20661 1.18892 0.19614 0.39428 0.34792 1.13253 0.85911 0.97980 0.85775 1.24479 1.05671 1.07698 0.40042 0.35276 0.21562 1.13253 0.85911 0.97981 0.85770 1.24540 1.05608 1.07704 0.40048 0.35283 0.21538 1.17420 0.81371 0.75765 0.35145 0.90649 0.92040 0.83379 -0.11286 -0.24031 0.13931 1.17420 0.81371 0.75766 0.35146 0.90649 0.92041 0.83382 -0.11181 -0.24161 0.13940 1.17434 0.81419 0.75070 0.58638 0.76188 0.91538 0.94260 0.02355 0.14223 0.09979 1.17434 0.81419 0.75069 0.58643 0.76152 0.91575 0.94255 0.02348 0.14228 0.09984 1.17422 0.81425 0.72628 0.59592 0.88174 0.92719 0.88048 0.08680 0.18166 0.12534 1.17422 0.81425 0.72629 0.59587 0.88267 0.92614 0.88061 0.08879 0.17936 0.12557 1.17429 0.81380 0.73407 0.72676 0.93695 0.80341 0.87190 0.16268 -0.03364 0.23898 1.17429 0.81380 0.73407 0.72674 0.93688 0.80346 0.87189 0.16221 -0.03343 0.23892 1.17445 0.81370 0.79701 0.26520 0.86300 0.79876 0.84564 0.11727 0.17820 0.07720 1.17445 0.81370 0.79701 0.26523 0.86339 0.79821 0.84577 0.11689 0.17856 0.07714 1.17429 0.81387 0.73509 0.65318 0.84295 0.90437 0.86374 -0.00036 -0.05613 0.19615 1.17429 0.81387 0.73509 0.65318 0.84337 0.90384 0.86382 -0.00035 -0.05620 0.19617 1.17420 0.81438 0.72577 0.67159 0.88487 0.91588 0.92869 0.14723 0.19171 0.22352 1.17420 0.81438 0.72577 0.67162 0.88582 0.91483 0.92880 0.14874 0.19025 0.22344 0.51745 0.26680 0.51650 0.25714 0.51650 0.25754 0.51740 0.26650 0.51643 0.26977 0.51618 0.26111 0.51609 0.26119 0.51655 0.26983 0.51459 0.27324 0.51413 0.25536 0.51435 0.26960 0.51433 0.26956 0.51417 0.25530 0.51460 0.27323 -3.9233 0.0003 -3.2159 5.0729 -141.2016 -148.2975 -168.2845 0.0111 3.1169 0.0229 11.3929 4.2970 -15.6899 0.0111 3.1169 0.0229 -244.2326 -0.5408 19.4522 -96.5810 -0.1481 12.5568 -62.1358 -0.0771 1.5418 0.0088 -7763.5085 -4353.1702 -931.8009 -0.5053 141.3312 0.2005 0.1937 160.6956 -0.0324 -1980.4641 -1435.9191 -940.1753 0.0093 61.8487 -0.0522 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373.95939999999985 AuxInfo=1/0/N:21,22,13,14,11,12,9,10,15,16,19,20,17,18,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:36ClClClClOOO1O1C3C3CCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s5;s6;s11;s12;s1s9;s2s10;s5s7s9;s6s8s10;s3s15;s4s16s19;s13;s14;s11;s11;s12;s12;s13;s13;s14;s14;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.423723 0.000000 3.200867 5.555625 0.000000 5.553411 3.204039 3.206391 0.000000 4.140633 5.533657 6.267893 6.783930 0.000000 6.180453 3.120237 6.785443 5.642824 3.343888 0.000000 3.145862 6.281075 5.746575 6.912558 2.333844 4.991547 0.000000 5.774082 3.972087 6.907000 6.240983 3.031361 2.331820 3.708522 0.000000 2.793604 4.116409 4.112410 4.634260 2.378688 3.478787 2.453513 3.124299 0.000000 4.113957 2.794972 4.631732 4.111717 2.922741 2.383474 3.559847 2.447101 1.421914 0.000000 5.137662 6.851349 7.616655 8.263272 1.497752 4.353568 2.767121 3.730804 3.767090 4.318664 0.000000 7.505257 4.162616 8.274090 7.000223 4.135021 1.497805 5.879008 2.773112 4.797387 3.776199 4.722165 0.000000 6.297330 7.312694 8.582385 8.976069 2.434609 4.434143 4.257336 4.426404 4.797283 5.084244 1.528084 4.484684 0.000000 8.423875 4.735605 8.971872 7.501808 5.126541 2.431883 7.114252 4.263308 5.834708 4.798753 5.703982 1.527905 5.131761 0.000000 1.802160 4.621789 2.791510 4.102633 3.538331 4.673215 3.119635 4.465687 1.414119 2.449853 4.868906 6.080730 5.924550 6.998753 0.000000 4.617883 1.806662 4.100413 2.792174 4.279050 3.035902 4.775139 3.514720 2.449501 1.412183 5.710056 4.441476 6.395348 5.233584 2.816329 0.000000 3.105905 5.321560 5.329803 6.142748 1.389376 3.880937 1.247529 3.052019 1.510239 2.535096 2.446107 4.891024 3.723320 6.031462 2.543636 3.829118 0.000000 5.319207 3.110001 6.143678 5.334410 2.787779 1.378782 3.888499 1.252184 2.530541 1.512395 3.875660 2.443456 4.422706 3.714729 3.828800 2.547587 2.905318 0.000000 2.780967 4.103889 1.795691 2.786521 4.722661 5.034796 4.471120 5.138173 2.458002 2.836228 6.138689 6.511924 7.078364 7.295817 1.414461 2.445385 3.844540 4.348023 0.000000 4.101686 2.783963 2.785663 1.795782 5.024742 4.364053 5.151739 4.750701 2.838635 2.457034 6.495399 5.811991 7.286157 6.515930 2.447668 1.413810 4.347686 3.847990 1.415286 0.000000 7.493601 8.747167 9.993338 10.490393 3.824901 5.803173 5.223730 5.557888 6.198615 6.535124 2.533668 5.595424 1.545312 6.189119 7.306579 7.877322 4.969208 5.772915 8.525554 8.781394 0.000000 9.826754 6.044558 10.494350 8.954409 6.260284 3.823412 8.233715 5.235463 7.215679 6.204382 6.555322 2.534177 5.793946 1.545297 8.445560 6.684270 7.244421 4.965666 8.796545 8.004541 6.542035 0.000000 5.610211 6.903379 8.035164 8.523864 2.114917 4.476299 2.769188 3.323933 4.050952 4.473768 1.105811 4.671167 2.203177 5.840502 5.245207 5.883518 2.707762 3.823664 6.494989 6.764865 2.828511 6.566349 0.000000 4.839810 7.625390 7.631414 8.693856 2.122577 5.323607 2.650738 4.631813 4.110335 4.948939 1.105443 5.801482 2.201174 6.750548 4.971217 6.310909 2.685699 4.760389 6.331084 6.907467 2.826931 7.625242 1.795077 0.000000 8.007648 4.035890 8.610659 7.090687 4.839391 2.121149 6.272781 2.742024 5.226746 4.087605 5.407688 1.105809 5.333567 2.202359 6.500734 4.609359 5.390123 2.705094 6.841112 6.021493 6.352349 2.822617 5.161762 6.487913 0.000000 7.462444 5.046341 8.649418 7.729159 3.696720 2.121359 5.483266 2.695998 4.861260 4.102631 3.961592 1.106321 3.626164 2.203192 6.226232 5.037614 4.608361 2.695463 6.876423 6.371662 4.596528 2.833780 3.837365 5.064708 1.793397 0.000000 6.736834 6.707325 8.702784 8.692242 2.645722 3.673126 4.681045 3.909385 4.821833 4.789833 2.161059 3.488551 1.106677 4.095725 6.069694 6.034187 3.972757 3.880513 7.088922 7.078568 2.188153 4.698373 2.536615 3.101616 4.355093 2.597284 0.000000 6.114563 7.439621 8.332733 8.855029 2.650579 4.658662 4.611396 5.057347 4.869351 5.230317 2.161145 4.887435 1.105720 5.302652 5.834693 6.445579 3.956356 4.796612 6.938197 7.211358 2.189481 6.079347 3.102806 2.535840 5.853120 4.191078 1.777789 0.000000 8.588909 4.166364 8.731798 6.934918 5.710354 2.637089 7.592031 4.658884 6.006367 4.827968 6.488439 2.158719 6.041030 1.105588 7.043635 4.955887 6.460739 3.949527 7.123234 6.183060 7.194855 2.188801 6.648087 7.508166 2.538778 3.101128 5.054515 6.131577 0.000000 8.102492 5.154983 8.786557 7.596517 4.799830 2.648305 6.969273 4.637064 5.707615 4.853814 5.360576 2.160001 4.622612 1.105749 6.808542 5.367381 5.841377 3.952279 7.172975 6.537271 5.719554 2.189799 5.694262 6.337505 3.101732 2.533641 3.667680 4.594934 1.776892 0.000000 7.903826 8.865643 10.404047 10.785029 4.166558 5.953413 5.299197 5.363066 6.456139 6.718283 2.803034 5.591937 2.203649 6.340734 7.646281 8.086357 5.177928 5.808845 8.872397 9.069010 1.105835 6.558673 2.646742 3.193429 6.188239 4.518787 2.555133 3.115530 7.374236 6.052855 0.000000 8.356037 9.232735 10.733723 11.087394 4.624311 6.183406 6.241309 6.249242 6.990450 7.208352 3.495526 5.811754 2.193868 6.153291 8.104606 8.489848 5.871646 6.376582 9.257688 9.434810 1.104076 6.327949 3.838807 3.838548 6.619400 4.832493 2.529237 2.532516 7.192872 5.606816 1.785424 0.000000 7.382258 9.436435 10.098556 10.919947 4.172677 6.611124 5.242750 6.256394 6.495438 7.043450 2.806772 6.560899 2.203203 7.182370 7.463934 8.401885 5.169482 6.462219 8.755239 9.176435 1.105802 7.612040 3.200230 2.649271 7.325954 5.593932 3.114544 2.554296 8.152981 6.656793 1.787001 1.784303 0.000000 10.299092 6.020976 10.841969 9.094615 6.815832 4.167064 8.603181 5.297866 7.588985 6.476618 7.128596 2.807814 6.518568 2.203736 8.834957 6.871354 7.670322 5.174589 9.122963 8.233598 7.236214 1.105919 6.990988 8.225161 2.644875 3.208209 5.412645 6.920601 2.553011 3.115803 7.111919 7.097693 8.321323 0.000000 10.541430 6.654511 11.081149 9.457358 7.062380 4.620654 9.134038 6.251237 8.004134 6.991284 7.377819 3.495023 6.491402 2.192667 9.165660 7.365914 8.094609 5.864281 9.444444 8.623091 7.206900 1.103935 7.488531 8.414344 3.835172 3.842347 5.430257 6.638606 2.531430 2.529684 7.319522 6.862067 8.257559 1.784439 0.000000 9.895072 6.747990 10.888151 9.613745 6.067580 4.174123 8.053535 5.275219 7.353196 6.495946 6.111007 2.806640 5.220741 2.205221 8.648115 7.176418 7.151986 5.175300 9.163336 8.505811 5.758606 1.106141 6.081580 7.163728 3.188489 2.655778 4.136335 5.595623 3.116221 2.559127 5.716554 5.470521 6.849699 1.787428 1.784600 0.000000 0.2393306 0.1449775 0.0969178 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= 261 262 263 263 264 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 75966 LenC2= 12564 LenP2D= 37388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.07D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 265 265 265 265 265 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2681.12050841686 -2680.62575551517 0.494752901694 -2681.25603159152 -0.630276076349 -2681.16659482385 0.089436767662 -2681.54582019610 -0.379225372249 -2681.57272210147 -0.026901905370 -2681.58733589352 -0.014613792044 -2681.58863805399 -0.001302160469 -2681.58866174870 -0.000023694712 -2681.58866918183 -0.000007433136 -2681.58893124349 -0.000262061658 -2681.58893378062 -0.000002537125 -2681.58893237331 0.000001407305 -2681.58893412034 -0.000001747032 -2681.58893422166 -0.000000101318 -2681.58893422390 -0.000000002243 -2681.58893422409 -0.000000000186 -2681.58893422405 0.000000000043 -2681.58893422419 -0.000000000139 -2681.58893422416 0.000000000029 -2681.58893422 20 2.674100397741e+03 -1.131611496753e+04 3.471154914917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257182 IEndB= 257182 NGot= 402653184 MDV= 402491323 LenX= 402491323 LenY= 402412482 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54355291e+00 1.23470847e-04 -1.26521342e+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 17 17 17 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000039430 -0.030204440 -0.000312739 -0.000159771 0.030195248 -0.000260347 0.022100918 -0.013369258 -0.008573013 0.022013440 0.013452091 -0.008542898 0.014102736 0.011715742 -0.018424870 0.014084779 -0.011880553 -0.018308733 -0.006978770 -0.008241047 0.025695935 -0.007058443 0.008125949 0.025801515 0.010250003 0.005641701 -0.007628946 0.010282046 -0.005685926 -0.007641345 -0.024378550 -0.013140899 -0.000122536 -0.024315325 0.013187740 -0.000043969 0.007124152 0.004599494 -0.005397008 0.007056420 -0.004589718 -0.005404774 -0.003299137 0.013804215 0.002301203 -0.003253615 -0.013769109 0.002267724 -0.002803137 -0.005351830 -0.001611697 -0.002832597 0.005471955 -0.001797408 -0.004276584 -0.001443790 0.002035709 -0.004242431 0.001435313 0.002042309 -0.003696356 -0.002141977 0.000689123 -0.003678448 0.002034261 0.000752133 -0.002885354 0.001363982 0.007389439 0.000664000 -0.005138415 0.005840392 0.000612973 0.005173896 0.005819781 -0.002783842 -0.001318651 0.007337732 -0.000391409 0.006858260 -0.001784315 0.004584421 -0.003337012 -0.003571983 0.004694773 0.003261906 -0.003548253 -0.000555983 -0.006841783 -0.001797308 -0.005286998 0.002391445 0.004849384 -0.004170604 -0.001347316 -0.004317019 -0.000538892 -0.006822992 0.002914462 -0.000376249 0.006800650 0.002829701 -0.004212460 0.001355846 -0.004380355 -0.005356279 -0.002244975 0.004902972 0.030204440 0.009456265 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2681.61288773622 -2681.61289852333 -0.000010787116 -2681.61289672935 0.000001793980 -2681.61289872197 -0.000001992616 -2681.61289875940 -0.000000037429 -2681.61289876672 -0.000000007324 -2681.61289876718 -0.000000000455 -2681.61289876731 -0.000000000134 -2681.61289876716 0.000000000151 -2681.61289877 9 2.672522009744e+03 -1.123185926393e+04 3.430304203478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257182 IEndB= 257182 NGot= 402653184 MDV= 402491323 LenX= 402491323 LenY= 402412482 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 -100.737775 -100.736747 -100.733926 -100.730766 -18.823518 -18.822020 -18.780807 -18.779009 -10.054933 -10.051834 -10.016173 -10.015303 -10.012765 -10.012163 -9.977825 -9.977255 -9.967341 -9.963816 -9.913146 -9.912264 -9.901287 -9.900608 -9.216614 -9.215587 -9.212817 -9.209636 -7.043167 -7.042153 -7.039260 -7.036155 -7.028562 -7.027523 -7.027480 -7.026448 -7.024691 -7.023894 -7.021573 -7.020539 -1.030356 -1.024453 -0.951087 -0.948851 -0.881913 -0.837156 -0.821910 -0.793305 -0.783955 -0.739195 -0.735897 -0.718315 -0.699574 -0.656475 -0.648016 -0.612910 -0.594880 -0.554531 -0.550624 -0.534905 -0.527363 -0.507722 -0.495659 -0.472300 -0.453974 -0.450721 -0.447994 -0.429184 -0.427709 -0.422541 -0.413497 -0.408247 -0.406524 -0.395702 -0.393832 -0.387072 -0.383670 -0.360514 -0.359533 -0.352348 -0.342008 -0.339941 -0.334780 -0.331296 -0.330101 -0.315128 -0.312461 -0.310664 -0.308903 -0.308236 -0.306295 -0.305589 -0.294544 -0.291740 -0.275627 -0.271234 -0.267166 -0.259919 -0.248523 -0.242634 -0.241026 -0.108054 -0.095627 -0.093181 -0.058781 -0.050056 -0.040129 -0.003511 0.000858 0.034964 0.035883 0.051313 0.061249 0.084257 0.103170 0.105443 0.107339 0.113147 0.129423 0.138511 0.139695 0.153299 0.159055 0.162770 0.165237 0.167676 0.169389 0.173762 0.179722 0.181583 0.193629 0.199993 0.208202 0.218459 0.220420 0.225521 0.232762 0.237548 0.241248 0.247746 0.252281 0.259831 0.261263 0.265651 0.270507 0.277826 0.287552 0.294221 0.299207 0.301828 0.309119 0.315622 0.320664 0.323246 0.327200 0.332963 0.338882 0.345547 0.347001 0.365156 0.372290 0.372690 0.382366 0.385542 0.400719 0.411917 0.416866 0.428123 0.443005 0.448213 0.452381 0.460206 0.472273 0.484443 0.486346 0.493828 0.497264 0.519712 0.523834 0.540068 0.557558 0.561649 0.567647 0.593598 0.614513 0.623489 0.643991 0.652775 0.654643 0.674364 0.685678 0.695551 0.704652 0.714595 0.725154 0.732556 0.758137 0.762109 0.780336 0.792293 0.826787 0.840309 0.849468 0.850928 0.857895 0.864616 0.880244 0.901903 0.922341 0.922897 0.930794 0.935653 0.962179 0.966014 0.974431 0.978672 0.991755 1.001134 1.010736 1.036207 1.042031 1.047248 1.061025 1.069823 1.074918 1.089883 1.096912 1.111782 1.119721 1.144139 1.170920 1.176809 1.193553 1.208903 1.215472 1.254241 1.259422 1.291252 1.330254 1.369014 1.653645 1.691366 1.743630 1.772947 5.815600 5.821209 5.851075 5.852344 5.859210 5.871112 5.881948 5.882628 5.893625 5.902245 5.930041 5.985156 8.677444 8.821614 8.898866 8.945022 22.216961 22.464727 22.471753 22.481637 22.515509 22.551250 22.555166 22.580561 22.583110 22.632561 22.639620 22.646719 22.654145 22.775700 41.489362 41.509752 41.515246 41.559875 217.566371 217.730525 217.818312 217.861628 137.016808 137.016809 137.016793 137.016782 29.115052 29.115431 29.116679 29.116612 15.955145 15.955034 15.955244 15.955156 15.954861 15.954950 15.952196 15.952544 15.958920 15.958990 15.957727 15.957820 15.957820 15.957792 21.398379 21.398373 21.398338 21.398371 20.478299 20.478281 20.478404 20.478338 20.497980 20.497993 20.498785 20.498789 20.497946 20.498407 20.497895 20.498682 2.465296 2.511303 2.812659 2.819993 1.875574 2.402341 2.390051 3.021855 2.556518 1.724917 1.537281 1.929840 2.262488 1.800508 1.682927 1.776293 1.892460 1.649042 1.489516 1.628699 1.802911 1.407577 1.830568 1.910937 1.193984 1.591550 1.483036 2.056863 1.925906 2.120545 1.662160 1.803490 1.584747 1.537076 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74386 1.22398 0.97522 1.00911 1.09961 0.91995 1.80315 1.78124 1.80261 0.22678 0.22896 0.22728 0.93424 0.65028 0.92191 0.90788 0.54307 0.94488 0.74385 1.22398 0.97515 1.00925 1.09806 0.92014 1.80334 1.78125 1.80248 0.22679 0.22896 0.22741 0.93634 0.65027 0.91901 0.91508 0.54820 0.95103 0.74386 1.22398 0.97516 1.00935 1.09944 0.91558 1.78390 1.80198 1.80111 0.22872 0.22689 0.22759 0.68463 0.91958 0.90089 0.58409 0.87858 0.92822 0.74386 1.22398 0.97516 1.00934 1.09941 0.91591 1.79166 1.79394 1.80139 0.22794 0.22768 0.22757 0.78537 0.81535 0.90439 0.71251 0.74531 0.93353 1.13242 0.85925 0.95148 0.90772 0.99979 1.21206 1.19971 0.17791 0.42293 0.40508 1.13242 0.85922 0.95442 0.89939 1.06356 1.17978 1.16914 0.26031 0.36706 0.35116 1.13256 0.85909 0.98066 0.86427 1.27456 1.05605 1.03586 0.42376 0.28138 0.28080 1.13255 0.85911 0.97736 0.87158 1.21919 1.08295 1.06732 0.37352 0.38631 0.25005 1.17430 0.81377 0.75180 0.45032 0.89432 0.90246 0.81668 -0.13296 -0.19614 0.16949 1.17430 0.81374 0.75326 0.44098 0.89383 0.90448 0.81380 -0.08599 -0.28972 0.18801 1.17446 0.81416 0.75168 0.61320 0.74524 0.88708 0.94076 0.01589 0.13609 0.13627 1.17446 0.81414 0.75162 0.61456 0.70568 0.92297 0.94289 0.03900 0.13821 0.11063 1.17427 0.81426 0.72536 0.61517 0.85699 0.91172 0.89901 0.06399 0.16632 0.15520 1.17426 0.81428 0.72549 0.61190 0.88254 0.91256 0.87464 0.10049 0.16746 0.12146 1.17441 0.81382 0.73218 0.75168 0.92013 0.78538 0.84928 0.13212 -0.02415 0.24173 1.17440 0.81383 0.73317 0.74052 0.91863 0.78616 0.85062 0.08246 -0.02138 0.23666 1.17455 0.81376 0.79543 0.27924 0.83080 0.83428 0.79654 0.09600 0.13599 0.10903 1.17455 0.81377 0.79716 0.28449 0.87353 0.76454 0.82080 0.08933 0.16943 0.06784 1.17440 0.81391 0.73474 0.67896 0.80317 0.90672 0.85016 -0.01362 -0.06764 0.21737 1.17440 0.81391 0.73523 0.67556 0.84857 0.86082 0.84984 -0.03103 -0.04626 0.21795 1.17424 0.81441 0.72379 0.68741 0.87814 0.90617 0.92088 0.16051 0.19398 0.21799 1.17424 0.81441 0.72395 0.68656 0.86885 0.91178 0.92420 0.14052 0.20273 0.22986 0.51125 0.25249 0.51171 0.25782 0.51205 0.25665 0.51279 0.27075 0.51327 0.27943 0.51188 0.26774 0.51160 0.26653 0.51187 0.26911 0.50989 0.27447 0.51042 0.26222 0.50988 0.27425 0.50999 0.27502 0.51027 0.25957 0.51015 0.27921 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 Cl Cl Cl Cl O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.055996 0.039422 0.066459 0.065709 -0.268356 -0.236459 -0.188991 -0.219935 0.355950 0.393306 -0.214818 -0.214162 -0.382271 -0.385087 -0.376587 -0.315081 0.134394 0.144562 -0.098160 -0.098986 -0.677527 -0.677091 0.236265 0.230470 0.231296 0.216457 0.207298 0.220387 0.221862 0.219026 0.215643 0.227353 0.215869 0.214992 0.230157 0.210640 0.00000 -1.71949255e+00 5.14538148e-01 -1.02935299e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3705 1.3078 -2.6164 5.2590 -141.4076 -151.8046 -164.2772 1.3133 2.8646 3.8768 11.0888 0.6919 -11.7807 1.3133 2.8646 3.8768 -278.5833 24.2354 35.2503 -116.9300 -0.7791 9.1935 -73.5613 11.5907 -1.6825 8.2717 -8368.5884 -4582.7797 -717.0185 76.8337 84.7803 62.4855 287.3644 90.3413 244.0985 -2087.1842 -1531.2743 -929.7742 57.6250 26.0997 22.1056 0 -2681.6128988 9.866E-9 2.515E-5 8.2442886,0.5143899,-8.7586785,0.9764067,2.1297564,2.8823379 C01 [X(C14H14Cl4O4)] -1.7194926 0.5145381 -1.029353 @ 0.000000011 -0.000001110 0.000007831 -0.000003933 0.000010174 0.000001910 -0.000001070 0.000007035 0.000001947 -0.000007441 -0.000000808 -0.000002486 0.000054459 -0.000002994 0.000040004 -0.000049804 0.000045495 -0.000063512 0.000003174 -0.000023619 0.000029656 0.000022851 0.000021772 -0.000077857 -0.000005729 0.000015324 0.000028418 0.000007904 -0.000021689 -0.000017119 -0.000011030 -0.000015807 -0.000003214 0.000040494 -0.000020818 0.000002909 0.000010894 0.000001245 -0.000001490 -0.000006583 -0.000003534 0.000002389 0.000004769 0.000004478 -0.000026464 0.000013876 -0.000011123 -0.000001693 -0.000047769 0.000045223 -0.000079510 -0.000002889 -0.000059289 0.000156872 0.000002458 -0.000020736 0.000003392 -0.000009451 0.000032991 0.000003054 -0.000003598 -0.000001606 0.000005327 -0.000006824 0.000001977 -0.000001406 0.000006862 0.000000823 -0.000000954 -0.000000773 0.000002377 0.000000471 -0.000004596 0.000003477 -0.000000838 -0.000005918 0.000001450 -0.000000442 -0.000003476 -0.000002593 0.000000985 -0.000000571 0.000003282 0.000000620 -0.000001670 0.000000684 -0.000000402 0.000000632 0.000000016 -0.000001001 0.000001522 -0.000001435 -0.000004563 0.000002371 -0.000003404 -0.000003162 0.000003043 -0.000001475 0.000000526 -0.000001151 -0.000002263 -0.000000884 -0.000000770 -0.000001975 0.000000589 -0.000000273 -0.000001544 0.000000099 373.95939999999985 AuxInfo=1/0/N:21,22,13,14,11,12,9,10,15,16,19,20,17,18,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:36ClClClClOOO1O1C3C3CCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s5;s6;s11;s12;s1s9;s2s10;s5s7s9;s6s8s10;s3s15;s4s16s19;s13;s14;s11;s11;s12;s12;s13;s13;s14;s14;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000081346 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H14Cl4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 373.95939999999985 0 1 AuxInfo=1/0/N:21,22,13,14,11,12,9,10,15,16,19,20,17,18,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:36ClClClClOOO1O1C3C3CCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s5;s6;s11;s12;s1s9;s2s10;s5s7s9;s6s8s10;s3s15;s4s16s19;s13;s14;s11;s11;s12;s12;s13;s13;s14;s14;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11758.inp" -scrdir="/scratch/" chk=000081346-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000081346 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 35 35 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000042 0.103649 0.028309 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.316858e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2447.4200927221 280 632 280 99 99 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373.95939999999985 AuxInfo=1/0/N:21,22,13,14,11,12,9,10,15,16,19,20,17,18,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:36ClClClClOOO1O1C3C3CCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s5;s6;s11;s12;s1s9;s2s10;s5s7s9;s6s8s10;s3s15;s4s16s19;s13;s14;s11;s11;s12;s12;s13;s13;s14;s14;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.423723 0.000000 3.200868 5.555625 0.000000 5.553411 3.204039 3.206390 0.000000 4.140634 5.533658 6.267894 6.783930 0.000000 6.180453 3.120237 6.785443 5.642824 3.343888 0.000000 3.145861 6.281075 5.746575 6.912558 2.333845 4.991548 0.000000 5.774082 3.972088 6.907000 6.240983 3.031361 2.331820 3.708522 0.000000 2.793605 4.116409 4.112411 4.634261 2.378688 3.478786 2.453513 3.124299 0.000000 4.113957 2.794971 4.631733 4.111717 2.922742 2.383473 3.559848 2.447101 1.421915 0.000000 5.137662 6.851349 7.616654 8.263271 1.497751 4.353569 2.767121 3.730804 3.767090 4.318664 0.000000 7.505257 4.162616 8.274090 7.000223 4.135021 1.497806 5.879009 2.773112 4.797387 3.776198 4.722165 0.000000 6.297330 7.312694 8.582385 8.976069 2.434608 4.434143 4.257336 4.426405 4.797283 5.084245 1.528084 4.484684 0.000000 8.423875 4.735605 8.971872 7.501808 5.126541 2.431884 7.114252 4.263309 5.834708 4.798753 5.703983 1.527905 5.131761 0.000000 1.802161 4.621789 2.791510 4.102633 3.538331 4.673214 3.119634 4.465686 1.414119 2.449853 4.868905 6.080729 5.924550 6.998753 0.000000 4.617883 1.806662 4.100412 2.792174 4.279050 3.035902 4.775139 3.514720 2.449501 1.412182 5.710055 4.441476 6.395348 5.233584 2.816328 0.000000 3.105905 5.321560 5.329802 6.142747 1.389377 3.880938 1.247529 3.052020 1.510239 2.535096 2.446107 4.891024 3.723321 6.031463 2.543635 3.829118 0.000000 5.319208 3.110002 6.143678 5.334410 2.787779 1.378782 3.888500 1.252184 2.530541 1.512395 3.875661 2.443456 4.422706 3.714729 3.828800 2.547587 2.905318 0.000000 2.780968 4.103888 1.795692 2.786521 4.722661 5.034796 4.471120 5.138173 2.458002 2.836228 6.138688 6.511923 7.078363 7.295817 1.414461 2.445385 3.844539 4.348023 0.000000 4.101687 2.783963 2.785663 1.795781 5.024742 4.364053 5.151740 4.750702 2.838636 2.457034 6.495399 5.811991 7.286158 6.515931 2.447668 1.413810 4.347687 3.847990 1.415286 0.000000 7.493601 8.747167 9.993338 10.490393 3.824901 5.803174 5.223730 5.557888 6.198615 6.535124 2.533668 5.595423 1.545312 6.189119 7.306579 7.877322 4.969208 5.772915 8.525554 8.781394 0.000000 9.826755 6.044559 10.494350 8.954409 6.260284 3.823412 8.233716 5.235464 7.215679 6.204382 6.555323 2.534177 5.793946 1.545297 8.445560 6.684271 7.244421 4.965666 8.796545 8.004541 6.542035 0.000000 5.610211 6.903380 8.035164 8.523865 2.114917 4.476300 2.769189 3.323933 4.050952 4.473769 1.105811 4.671168 2.203176 5.840503 5.245207 5.883518 2.707763 3.823665 6.494989 6.764865 2.828511 6.566350 0.000000 4.839810 7.625391 7.631414 8.693856 2.122577 5.323607 2.650739 4.631814 4.110335 4.948939 1.105443 5.801481 2.201174 6.750547 4.971217 6.310909 2.685699 4.760390 6.331084 6.907468 2.826931 7.625242 1.795077 0.000000 8.007648 4.035891 8.610659 7.090687 4.839391 2.121149 6.272781 2.742024 5.226746 4.087604 5.407689 1.105809 5.333567 2.202360 6.500733 4.609359 5.390123 2.705094 6.841112 6.021493 6.352349 2.822617 5.161763 6.487914 0.000000 7.462444 5.046341 8.649418 7.729158 3.696719 2.121359 5.483266 2.695998 4.861260 4.102630 3.961593 1.106321 3.626164 2.203192 6.226232 5.037614 4.608361 2.695463 6.876422 6.371662 4.596528 2.833780 3.837365 5.064708 1.793397 0.000000 6.736833 6.707325 8.702784 8.692242 2.645721 3.673127 4.681045 3.909384 4.821833 4.789833 2.161060 3.488551 1.106677 4.095725 6.069694 6.034187 3.972757 3.880514 7.088921 7.078568 2.188153 4.698374 2.536614 3.101616 4.355093 2.597284 0.000000 6.114563 7.439621 8.332733 8.855029 2.650578 4.658662 4.611397 5.057348 4.869351 5.230317 2.161146 4.887435 1.105721 5.302651 5.834693 6.445578 3.956357 4.796612 6.938197 7.211358 2.189481 6.079347 3.102806 2.535840 5.853119 4.191078 1.777789 0.000000 8.588909 4.166364 8.731799 6.934918 5.710354 2.637089 7.592031 4.658883 6.006367 4.827967 6.488439 2.158718 6.041030 1.105588 7.043635 4.955887 6.460739 3.949527 7.123234 6.183061 7.194855 2.188801 6.648088 7.508166 2.538777 3.101127 5.054515 6.131576 0.000000 8.102492 5.154983 8.786557 7.596517 4.799830 2.648305 6.969274 4.637065 5.707615 4.853814 5.360576 2.160001 4.622612 1.105749 6.808541 5.367381 5.841378 3.952279 7.172975 6.537271 5.719554 2.189800 5.694263 6.337505 3.101733 2.533641 3.667680 4.594933 1.776892 0.000000 7.903827 8.865643 10.404048 10.785029 4.166558 5.953413 5.299198 5.363066 6.456139 6.718283 2.803035 5.591937 2.203649 6.340733 7.646281 8.086357 5.177928 5.808845 8.872397 9.069010 1.105835 6.558673 2.646742 3.193429 6.188239 4.518787 2.555133 3.115531 7.374236 6.052855 0.000000 8.356037 9.232735 10.733723 11.087394 4.624310 6.183406 6.241310 6.249242 6.990450 7.208352 3.495526 5.811754 2.193868 6.153291 8.104606 8.489848 5.871647 6.376583 9.257688 9.434810 1.104076 6.327949 3.838807 3.838548 6.619400 4.832493 2.529237 2.532517 7.192872 5.606816 1.785425 0.000000 7.382258 9.436436 10.098556 10.919947 4.172677 6.611124 5.242751 6.256395 6.495438 7.043451 2.806773 6.560899 2.203203 7.182370 7.463934 8.401885 5.169483 6.462220 8.755239 9.176435 1.105802 7.612040 3.200230 2.649270 7.325954 5.593932 3.114544 2.554297 8.152981 6.656793 1.787002 1.784303 0.000000 10.299093 6.020976 10.841970 9.094615 6.815832 4.167065 8.603181 5.297866 7.588985 6.476618 7.128597 2.807815 6.518568 2.203737 8.834957 6.871355 7.670323 5.174589 9.122963 8.233599 7.236214 1.105919 6.990989 8.225161 2.644875 3.208209 5.412646 6.920601 2.553011 3.115804 7.111919 7.097693 8.321323 0.000000 10.541430 6.654512 11.081149 9.457358 7.062380 4.620654 9.134038 6.251237 8.004134 6.991283 7.377819 3.495023 6.491402 2.192667 9.165660 7.365915 8.094610 5.864281 9.444443 8.623092 7.206900 1.103935 7.488531 8.414343 3.835173 3.842347 5.430257 6.638606 2.531431 2.529684 7.319522 6.862066 8.257559 1.784439 0.000000 9.895073 6.747991 10.888151 9.613746 6.067580 4.174124 8.053536 5.275219 7.353197 6.495946 6.111008 2.806640 5.220741 2.205221 8.648115 7.176418 7.151986 5.175300 9.163336 8.505812 5.758606 1.106141 6.081581 7.163728 3.188489 2.655779 4.136336 5.595623 3.116221 2.559128 5.716554 5.470521 6.849699 1.787429 1.784599 0.000000 C14H14Cl4O4 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 0 373.95939999999985 AuxInfo=1/0/N:21,22,13,14,11,12,9,10,15,16,19,20,17,18,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:36ClClClClOOO1O1C3C3CCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s5;s6;s11;s12;s1s9;s2s10;s5s7s9;s6s8s10;s3s15;s4s16s19;s13;s14;s11;s11;s12;s12;s13;s13;s14;s14;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2393306 0.1449775 0.0969178 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= 15576 NPrTT= 75966 LenC2= 12564 LenP2D= 37388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.07D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 264 264 264 265 265 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2681.17347915653 -2680.39302863215 0.780450524378 -2681.20253325184 -0.809504619686 -2681.48277450963 -0.280241257787 -2681.55402156625 -0.071247056625 -2681.60351841028 -0.049496844033 -2681.61121748935 -0.007699079070 -2681.61271756987 -0.001500080512 -2681.61279315796 -0.000075588091 -2681.61279889875 -0.000005740790 -2681.61280398248 -0.000005083737 -2681.61285749158 -0.000053509093 -2681.61285799053 -0.000000498956 -2681.61285525016 0.000002740375 -2681.61285996219 -0.000004712032 -2681.61286019883 -0.000000236639 -2681.61286020872 -0.000000009894 -2681.61286020910 -0.000000000373 -2681.61286020913 -0.000000000033 -2681.61286020921 -0.000000000080 -2681.61286021 20 2.672522070377e+03 -1.123185932974e+04 3.430304306434e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257638 IEndB= 257638 NGot= 402653184 MDV= 402490867 LenX= 402490867 LenY= 402412026 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652540 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.79D-14 1.00D-09 XBig12= 4.42D+02 8.97D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 1.49D+02 2.07D+00. 108 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 1.04D+00 1.53D-01. 108 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 1.80D-03 4.86D-03. 82 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 7.25D-07 5.81D-05. 20 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 9.13D-11 7.76D-07. 3 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 1.98D-14 2.03D-08. 1 vectors produced by pass 7 Test12= 1.79D-14 1.00D-09 XBig12= 9.90D-17 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 538 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.681 -1.509 241.991 -13.927 -2.113 125.003 425.061 -5.956 452.242 -46.155 -21.590 237.767 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4724S 2017-06-11T13:47:29.000+02:00 -100.73777 -100.73675 -100.73392 -100.73077 -18.82352 -18.82201 -18.78082 -18.77900 -10.05494 -10.05183 -10.01617 -10.01530 -10.01276 -10.01216 -9.97783 -9.97726 -9.96734 -9.96381 -9.91314 -9.91226 -9.90129 -9.90061 -9.21661 -9.21559 -9.21281 -9.20964 -7.04316 -7.04215 -7.03925 -7.03616 -7.02856 -7.02752 -7.02747 -7.02645 -7.02468 -7.02389 -7.02157 -7.02054 -1.03036 -1.02445 -0.95109 -0.94885 -0.88191 -0.83715 -0.82191 -0.79330 -0.78396 -0.73919 -0.73590 -0.71831 -0.69957 -0.65647 -0.64801 -0.61291 -0.59488 -0.55453 -0.55062 -0.53491 -0.52736 -0.50772 -0.49566 -0.47230 -0.45397 -0.45072 -0.44799 -0.42918 -0.42771 -0.42254 -0.41350 -0.40825 -0.40652 -0.39570 -0.39383 -0.38707 -0.38367 -0.36051 -0.35953 -0.35235 -0.34201 -0.33994 -0.33478 -0.33129 -0.33010 -0.31512 -0.31246 -0.31066 -0.30890 -0.30824 -0.30629 -0.30559 -0.29455 -0.29174 -0.27562 -0.27123 -0.26716 -0.25992 -0.24852 -0.24263 -0.24103 -0.10805 -0.09563 -0.09318 -0.05878 -0.05005 -0.04013 -0.00351 0.00086 0.03496 0.03588 0.05131 0.06125 0.08426 0.10317 0.10544 0.10734 0.11315 0.12942 0.13851 0.13970 0.15330 0.15906 0.16277 0.16525 0.16767 0.16939 0.17376 0.17972 0.18157 0.19363 0.19999 0.20821 0.21845 0.22043 0.22551 0.23277 0.23753 0.24125 0.24774 0.25227 0.25983 0.26127 0.26565 0.27050 0.27784 0.28755 0.29425 0.29921 0.30183 0.30913 0.31563 0.32067 0.32325 0.32721 0.33295 0.33888 0.34554 0.34699 0.36516 0.37231 0.37271 0.38237 0.38553 0.40071 0.41191 0.41686 0.42813 0.44301 0.44821 0.45239 0.46021 0.47226 0.48447 0.48636 0.49384 0.49727 0.51970 0.52384 0.54005 0.55754 0.56166 0.56767 0.59362 0.61452 0.62347 0.64401 0.65278 0.65465 0.67437 0.68568 0.69555 0.70465 0.71462 0.72514 0.73256 0.75817 0.76212 0.78032 0.79229 0.82680 0.84031 0.84946 0.85093 0.85789 0.86462 0.88027 0.90189 0.92234 0.92290 0.93080 0.93567 0.96218 0.96602 0.97443 0.97866 0.99175 1.00114 1.01076 1.03620 1.04203 1.04724 1.06102 1.06982 1.07491 1.08988 1.09691 1.11178 1.11972 1.14411 1.17092 1.17680 1.19354 1.20885 1.21548 1.25424 1.25939 1.29123 1.33026 1.36903 1.65363 1.69137 1.74365 1.77294 5.81560 5.82118 5.85106 5.85235 5.85921 5.87111 5.88194 5.88262 5.89363 5.90225 5.93004 5.98515 8.67743 8.82161 8.89886 8.94501 22.21696 22.46473 22.47175 22.48164 22.51551 22.55125 22.55516 22.58055 22.58311 22.63255 22.63962 22.64672 22.65415 22.77570 41.48937 41.50975 41.51524 41.55987 217.56637 217.73053 217.81831 217.86163 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 Cl Cl Cl Cl O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.055972 0.039401 0.066477 0.065728 -0.268362 -0.236486 -0.188995 -0.219919 0.355967 0.393215 -0.214949 -0.214292 -0.382162 -0.385008 -0.376384 -0.315008 0.134421 0.144565 -0.098274 -0.099023 -0.677566 -0.677021 0.236307 0.230498 0.231323 0.216488 0.207274 0.220375 0.221842 0.219007 0.215652 0.227351 0.215870 0.214963 0.230140 0.210613 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl Cl O O O O C C C C C C C C C C C C C C 0.055972 0.039401 0.066477 0.065728 -0.268362 -0.236486 -0.188995 -0.219919 0.355967 0.393215 0.251856 0.233518 0.045486 0.055841 -0.376384 -0.315008 0.134421 0.144565 -0.098274 -0.099023 -0.018693 -0.021305 0.00000 -1.71951759e+00 5.74965057e-01 -9.96874619e-01 2.72680897e+02 -1.50911769e+00 2.41990834e+02 -1.39265950e+01 -2.11337052e+00 1.25002611e+02 -12.2094 -1.9498 -0.0018 0.0015 0.0022 2.8705 4.7111 21.1369 28.8026 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.1539 21.1298 28.7830 35.9712 42.2519 52.0729 55.1732 71.6511 75.6176 87.1575 99.2252 116.5094 130.8418 153.6264 179.4189 194.0474 207.7093 214.8124 216.2428 218.9586 226.6448 230.7002 233.5859 280.9787 281.9861 303.6566 307.1344 320.7794 340.4408 365.7624 373.9258 442.7310 451.5181 547.7234 575.6503 606.1819 632.2162 652.6162 699.5970 729.0040 752.9869 754.5541 767.7909 773.4801 798.6508 849.5766 862.0669 876.1891 877.0718 885.9657 890.0588 939.8921 943.2927 1041.7340 1049.4566 1055.0049 1124.3600 1135.8460 1136.1204 1139.1429 1142.1570 1196.3353 1225.5569 1226.3297 1228.3395 1277.9867 1279.8544 1302.8271 1303.2772 1333.6573 1338.6098 1360.8167 1370.0652 1382.9426 1396.2618 1396.9683 1467.8623 1468.5156 1475.9705 1477.2678 1480.3904 1481.0365 1488.4832 1489.5862 1524.6843 1551.9844 1616.1193 1637.2300 2981.3318 2982.3672 2997.1156 2998.6565 3006.4457 3007.8820 3044.2690 3046.9752 3066.2177 3070.9029 3086.1495 3087.0282 3087.8251 3088.1240 2.5459 4.9394 6.4114 2.0497 7.9626 2.9608 2.2181 9.9080 11.7480 6.3017 4.1180 4.3223 6.8283 5.3801 5.6708 9.2496 24.6996 3.0351 4.5669 1.6605 1.5444 2.6314 7.4516 11.1905 13.2923 4.4225 4.6291 21.4072 14.7390 10.1610 6.0886 5.4258 7.4028 10.8390 11.1077 11.9738 11.2623 11.2049 11.2775 10.2073 1.0896 1.1139 8.1716 11.5300 11.2686 11.0612 9.4145 1.1607 1.1627 2.5587 2.6089 3.2548 3.1697 5.4359 2.8732 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