Gaussian 09 GINC-KIMIK2077 CBGUSER 000067242 EM64L-G09RevD.01 2-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 330.25059999999974 0 1 AuxInfo=1/0/N:24,22,23,20,21,17,15,12,11,16,19,8,13,10,9,14,18,7,2,6,3,4,5,1/E:(2,3)(4,5)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,22.1,23.1/rA:37SOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;s1;;;;s8;s1;s8s10;s8;s7s12;s2s9;s9;s10s14;s13s15;s6s7;s18;s19;s19;s20;s21;s22s23;s11;s12;s15;s16;s17;s7;s2;s20;s21;s3;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17993.inp" -scrdir="/scratch/" chk=000067242.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 000067242 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 3 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 14 15 15 16 17 18 19 19 20 20 21 21 22 22 23 23 24 3 4 5 10 14 31 34 18 13 18 30 9 11 12 14 15 11 16 25 13 26 17 16 17 27 28 29 19 20 21 22 32 23 33 24 35 24 36 37 1.6349 1.4555 1.4546 1.7464 1.3657 0.9697 0.986 1.2264 1.3952 1.4011 1.0161 1.4154 1.4044 1.4043 1.4043 1.4045 1.3952 1.3918 1.0882 1.3953 1.0891 1.3917 1.3952 1.3952 1.0864 1.087 1.0808 1.4864 1.3789 1.3791 1.3949 1.0859 1.3949 1.0847 1.3946 1.0862 1.3949 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 14 1 13 13 18 9 9 11 8 8 14 1 1 11 8 8 10 8 8 13 7 7 12 2 2 9 9 9 17 10 10 14 13 13 15 6 6 7 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 1 1 1 1 1 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 4 5 10 5 10 10 31 34 18 30 30 11 12 12 14 15 15 11 16 16 10 25 25 13 26 26 12 17 17 9 16 16 17 27 27 14 28 28 15 29 29 7 19 19 20 21 21 22 32 32 23 33 33 24 35 35 24 36 36 23 37 37 106.9625 108.0866 105.2099 120.6751 107.9844 106.9322 110.4183 115.3818 128.004 113.7103 118.2298 119.2707 119.2828 121.4464 119.2735 119.2678 121.4587 119.9793 119.9873 120.0333 120.6903 119.2419 120.0662 120.6743 119.7296 119.5962 119.9775 119.9708 120.0518 121.3789 117.9382 120.6828 120.6841 122.4141 116.8946 120.0492 120.9276 119.0214 120.0393 124.4359 115.5243 126.8513 117.7507 115.387 118.8402 118.842 122.3178 118.8457 122.1014 119.052 118.8315 123.6611 117.4567 119.9986 120.0172 119.9842 120.0021 120.0361 119.9591 120.0043 120.004 119.9915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 10 3 3 4 4 5 5 31 31 18 18 30 30 13 13 30 30 11 11 12 12 9 9 12 12 9 9 11 11 8 8 15 15 8 8 14 14 1 1 16 16 1 1 11 11 8 8 26 26 7 7 12 12 2 2 9 9 9 9 27 27 6 6 7 7 18 18 21 21 18 18 20 20 19 19 32 32 19 19 33 33 20 20 35 35 21 21 36 36 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 3 3 3 10 10 10 10 10 10 14 14 13 13 13 13 18 18 18 18 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 11 11 11 11 16 16 16 16 13 13 13 13 17 17 17 17 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 34 34 34 11 16 11 16 11 16 9 16 12 17 12 17 6 19 6 19 14 15 14 15 10 25 10 25 13 26 13 26 2 16 2 16 17 27 17 27 8 25 8 25 14 28 14 28 7 17 7 17 15 29 15 29 10 28 10 28 13 29 13 29 20 21 20 21 22 32 22 32 23 33 23 33 24 35 24 35 24 36 24 36 23 37 23 37 22 37 22 37 -52.8525 175.7933 61.821 -90.011 90.0378 23.9506 -156.0006 155.2129 -24.7383 -27.988 152.0491 179.9427 0.0015 -2.8554 177.2034 -0.0073 -178.7653 -177.0994 4.1425 0.018 179.9906 -179.996 -0.0233 -0.0131 179.5341 -179.9989 -0.4517 0.0369 -179.9616 -179.9773 0.0242 -179.974 -0.0121 0.0539 -179.9842 -0.0054 178.985 179.9667 -1.043 -179.9491 0.5074 0.0021 -179.5414 179.9552 -0.5327 0.004 179.5161 -179.9628 -0.0217 0.0357 179.9769 179.9336 0.1959 -0.0075 -179.7452 179.9643 0.4429 0.0011 -179.5203 0.021 179.7813 -179.0233 0.737 28.1497 -151.874 -152.9733 27.003 179.9878 0.3515 0.0124 -179.6239 -179.975 2.6833 0.0005 -177.3412 -0.0178 -179.9464 179.6297 -0.2988 -0.0078 -179.4105 177.4988 -1.9039 0.0108 179.8965 179.9393 -0.1749 0.0022 -179.8836 179.4054 -0.4804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 222 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 37 37 37 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= 15225 NPrTT= 78357 LenC2= 11800 LenP2D= 37059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.81D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00263 0.00456 0.00939 0.01681 0.01719 0.01754 0.01777 0.01926 0.01969 0.01998 0.02004 0.02040 0.02065 0.02089 0.02094 0.02098 0.02108 0.02156 0.02158 0.02159 0.02161 0.02166 0.02174 0.02181 0.02187 0.02205 0.02255 0.02279 0.02371 0.02375 0.04862 0.09901 0.11349 0.12886 0.14746 0.15873 0.15983 0.15993 0.15999 0.15999 0.16004 0.16011 0.16030 0.16064 0.16110 0.16148 0.16587 0.17619 0.21427 0.22012 0.22041 0.22483 0.22951 0.23218 0.23480 0.23805 0.23846 0.24537 0.24634 0.24827 0.25054 0.25766 0.26044 0.26704 0.29404 0.30918 0.34194 0.34927 0.35034 0.35179 0.35257 0.35262 0.35270 0.35297 0.35365 0.35422 0.35735 0.38490 0.40508 0.41630 0.42123 0.42460 0.43362 0.43863 0.44753 0.45046 0.45666 0.45721 0.45891 0.46173 0.46254 0.46393 0.46517 0.46704 0.48105 0.49090 0.49601 0.50260 0.52337 0.53544 0.61125 0.64158 0.85002 0.91848 RFO step: Lambda=-1.34415891D-07. 1 2 3 0.00152748 0.00000214 0.00000000 0.00000191 0.00000013 0.00000013 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 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.51479 3.05662 3.05762 3.53633 2.63939 1.86826 1.89289 2.39831 2.67928 2.64994 1.93206 2.74030 2.70846 2.69655 2.72969 2.70504 2.61979 2.67059 2.06778 2.65390 2.07405 2.71765 2.64319 2.63239 2.07555 2.06476 2.06146 2.84633 2.68135 2.68536 2.66339 2.06870 2.66796 2.07401 2.67443 2.06957 2.67224 2.06964 2.07001 1.89652 1.88535 1.67309 2.10318 1.91959 1.93609 1.95850 1.87191 2.24759 2.01107 2.02362 2.09073 2.08112 2.11132 2.07416 2.05905 2.14995 2.04888 2.04528 2.18895 2.05081 2.11818 2.11408 2.11928 2.06394 2.09996 2.06082 2.13717 2.08519 2.14078 2.02694 2.11547 2.13311 2.10918 2.04089 2.04619 2.12991 2.10690 2.08863 2.07252 2.12202 2.14972 2.12550 2.00782 2.04401 2.15814 2.08068 2.10166 2.06323 2.11828 2.09943 2.11424 2.06833 2.09667 2.09170 2.09482 2.09655 2.09105 2.09552 2.09112 2.09722 2.09478 1.29210 -1.01734 -3.01172 -1.64023 1.51438 0.31994 -2.80864 2.69073 -0.43785 -0.02243 3.12174 -3.12028 0.02455 -0.02656 3.11827 0.06931 -3.09036 -3.02412 0.09939 0.01171 -3.13797 -3.13446 -0.00096 -0.00641 -3.13178 3.13984 0.01447 0.00060 -3.14030 3.13756 -0.00334 3.13297 -0.01133 -0.00009 3.13880 -0.00052 3.14062 3.13260 -0.00944 -3.12697 -0.00156 0.00042 3.12583 3.12753 0.00661 0.00012 -3.12081 -3.13725 0.00120 0.00364 -3.14110 3.13565 -0.01260 -0.00266 3.13228 -3.13868 -0.01747 0.00545 3.12666 0.00234 -3.13241 -3.13882 0.00962 0.37229 -2.74043 -2.75150 0.41896 -3.13756 -0.00219 -0.02350 3.11187 3.13126 0.04284 0.01912 -3.06930 0.00963 -3.13390 -3.12554 0.01411 -0.00087 -3.12954 3.08893 -0.03974 0.00885 3.13901 -3.13079 -0.00064 -0.01321 3.13981 3.11543 -0.01474 -0.00009 0.00012 -0.00001 0.00002 -0.00013 -0.00001 0.00000 -0.00009 0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00004 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00004 0.00002 0.00004 0.00001 0.00001 0.00000 0.00005 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00004 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00002 0.00003 -0.00005 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 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 0.00000 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 0.00001 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 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0.00015 -0.00018 0.00004 0.00031 -0.00034 0.00004 0.00023 -0.00027 0.00010 0.00013 -0.00023 0.00006 -0.00010 0.00004 -0.00002 0.00017 -0.00015 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00077 -0.00052 -0.00096 -0.00321 -0.00316 -0.00330 -0.00325 -0.00344 -0.00339 0.00181 0.00156 0.00031 0.00028 0.00017 0.00014 -0.00012 -0.00026 0.00001 -0.00013 -0.00013 -0.00011 -0.00012 -0.00009 0.00000 0.00006 -0.00001 0.00005 -0.00002 0.00004 0.00000 0.00005 -0.00007 0.00019 -0.00010 0.00016 0.00016 0.00029 0.00019 0.00032 0.00015 0.00009 0.00009 0.00004 -0.00010 -0.00029 -0.00004 -0.00023 0.00003 0.00006 -0.00002 0.00000 0.00003 -0.00001 0.00000 -0.00004 0.00014 0.00034 -0.00010 0.00009 -0.00012 -0.00007 -0.00024 -0.00019 0.00048 0.00059 0.00062 0.00073 0.00013 0.00010 0.00003 0.00000 -0.00016 -0.00018 -0.00005 -0.00007 0.00001 0.00000 0.00004 0.00003 0.00003 0.00002 0.00006 0.00004 -0.00003 -0.00004 -0.00002 -0.00003 0.00001 0.00001 0.00002 0.00003 3.51448 3.05700 3.05744 3.53664 2.63909 1.86822 1.89288 2.39816 2.67933 2.64993 1.93206 2.74037 2.70848 2.69653 2.72978 2.70503 2.61979 2.67050 2.06780 2.65396 2.07406 2.71748 2.64327 2.63251 2.07558 2.06478 2.06145 2.84657 2.68126 2.68534 2.66348 2.06870 2.66800 2.07403 2.67443 2.06958 2.67227 2.06965 2.07002 1.89661 1.88561 1.67267 2.10278 1.91955 1.93659 1.95870 1.87201 2.24750 2.01119 2.02359 2.09073 2.08114 2.11131 2.07419 2.05896 2.15000 2.04858 2.04550 2.18903 2.05076 2.11826 2.11404 2.11932 2.06393 2.09994 2.06077 2.13727 2.08514 2.14090 2.02691 2.11537 2.13314 2.10933 2.04071 2.04623 2.13022 2.10656 2.08866 2.07275 2.12175 2.14982 2.12563 2.00759 2.04407 2.15804 2.08072 2.10164 2.06339 2.11813 2.09942 2.11424 2.06834 2.09667 2.09166 2.09485 2.09655 2.09103 2.09554 2.09110 2.09723 2.09480 1.29133 -1.01787 -3.01268 -1.64344 1.51122 0.31665 -2.81188 2.68729 -0.44124 -0.02062 3.12330 -3.11998 0.02483 -0.02639 3.11842 0.06919 -3.09062 -3.02411 0.09926 0.01158 -3.13808 -3.13458 -0.00105 -0.00641 -3.13172 3.13983 0.01452 0.00059 -3.14026 3.13756 -0.00329 3.13289 -0.01114 -0.00019 3.13896 -0.00036 3.14091 3.13279 -0.00912 -3.12682 -0.00147 0.00051 3.12587 3.12743 0.00632 0.00007 -3.12104 -3.13722 0.00126 0.00361 -3.14109 3.13568 -0.01261 -0.00265 3.13224 -3.13853 -0.01713 0.00535 3.12675 0.00222 -3.13248 -3.13906 0.00942 0.37277 -2.73984 -2.75088 0.41969 -3.13743 -0.00209 -0.02348 3.11187 3.13110 0.04267 0.01907 -3.06937 0.00965 -3.13390 -3.12550 0.01414 -0.00084 -3.12952 3.08898 -0.03970 0.00882 3.13897 -3.13081 -0.00067 -0.01320 3.13983 3.11545 -0.01471 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000020 0.009942 0.001528 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.032303e-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 1 1 1 1 2 2 3 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 14 15 15 16 17 18 19 19 20 20 21 21 22 22 23 23 24 3 4 5 10 14 31 34 18 13 18 30 9 11 12 14 15 11 16 25 13 26 17 16 17 27 28 29 19 20 21 22 32 23 33 24 35 24 36 37 1.8599 1.6175 1.618 1.8713 1.3967 0.9886 1.0017 1.2691 1.4178 1.4023 1.0224 1.4501 1.4333 1.427 1.4445 1.4314 1.3863 1.4132 1.0942 1.4044 1.0975 1.4381 1.3987 1.393 1.0983 1.0926 1.0909 1.5062 1.4189 1.421 1.4094 1.0947 1.4118 1.0975 1.4152 1.0952 1.4141 1.0952 1.0954 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 5 14 1 13 13 18 9 9 11 8 8 14 1 1 11 8 8 10 8 8 13 7 7 12 2 2 9 9 9 17 10 10 14 13 13 15 6 6 7 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 1 1 1 1 1 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 4 5 10 5 10 10 31 34 18 30 30 11 12 12 14 15 15 11 16 16 10 25 25 13 26 26 12 17 17 9 16 16 17 27 27 14 28 28 15 29 29 7 19 19 20 21 21 22 32 32 23 33 33 24 35 35 24 36 36 23 37 37 108.6624 108.0228 95.8607 120.5032 109.9842 110.9298 112.2137 107.2525 128.7776 115.2259 115.945 119.7903 119.2393 120.9698 118.8404 117.9747 123.1831 117.392 117.1857 125.4176 117.5028 121.3628 121.1278 121.4256 118.2553 120.319 118.0761 122.451 119.4727 122.6575 116.1349 121.2074 122.218 120.8474 116.9346 117.2382 122.0347 120.7164 119.6695 118.7465 121.5828 123.1697 121.7824 115.0396 117.1134 123.6523 119.2141 120.4165 118.2142 121.3684 120.2884 121.137 118.5065 120.1302 119.8454 120.0243 120.1233 119.8081 120.0645 119.8125 120.1621 120.0222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 5 10 3 3 4 4 5 5 31 31 18 18 30 30 13 13 30 30 11 11 12 12 9 9 12 12 9 9 11 11 8 8 15 15 8 8 14 14 1 1 16 16 1 1 11 11 8 8 26 26 7 7 12 12 2 2 9 9 9 9 27 27 6 6 7 7 18 18 21 21 18 18 20 20 19 19 32 32 19 19 33 33 20 20 35 35 21 21 36 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 3 3 3 10 10 10 10 10 10 14 14 13 13 13 13 18 18 18 18 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 11 11 11 11 16 16 16 16 13 13 13 13 17 17 17 17 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 34 34 34 11 16 11 16 11 16 9 16 12 17 12 17 6 19 6 19 14 15 14 15 10 25 10 25 13 26 13 26 2 16 2 16 17 27 17 27 8 25 8 25 14 28 14 28 7 17 7 17 15 29 15 29 10 28 10 28 13 29 13 29 20 21 20 21 22 32 22 32 23 33 23 33 24 35 24 35 24 36 24 36 23 37 23 37 22 37 22 74.032 -58.2895 -172.5589 -93.9781 86.7674 18.3315 -160.923 154.1674 -25.0871 -1.2851 178.8623 -178.7791 1.4067 -1.522 178.6638 3.9712 -177.0646 -173.2693 5.6948 0.6709 -179.7926 -179.5913 -0.0548 -0.3671 -179.4376 179.8997 0.8292 0.0346 -179.9259 179.7692 -0.1913 179.5058 -0.649 -0.0051 179.8401 -0.0301 179.9443 179.4848 -0.5409 -179.1622 -0.0894 0.0241 179.0969 179.1944 0.3786 0.0066 -178.8091 -179.7512 0.0687 0.2085 -179.9716 179.6594 -0.7217 -0.1523 179.4666 -179.833 -1.0008 0.3121 179.1444 0.134 -179.4738 -179.8413 0.5509 21.3305 -157.0151 -157.6495 24.0049 -179.7689 -0.1252 -1.3467 178.297 179.4081 2.4548 1.0953 -175.858 0.5519 -179.5595 -179.0804 0.8083 -0.05 -179.3097 176.9825 -2.2772 0.5073 179.8518 -179.3812 -0.0367 -0.7566 179.8979 178.5011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 330.25059999999974 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2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 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0.51360 0.93567 0.90651 0.78217 0.12012 0.00937 0.21399 1.17438 0.81409 0.75619 0.51110 0.91375 0.92583 0.78539 -0.02371 0.17653 0.21489 1.17440 0.81412 0.75928 0.50797 0.93384 0.91095 0.77593 0.11955 0.04949 0.18530 0.51374 0.20207 0.51825 0.23739 0.52195 0.26612 0.50651 0.18611 0.50886 0.16724 0.49856 0.18200 0.49122 0.14460 0.51431 0.20832 0.52264 0.25000 0.47063 0.13181 0.51941 0.23848 0.52008 0.24119 0.51930 0.23862 8.9895 -0.6824 -1.5952 9.1554 -184.7167 -138.7571 -149.1940 -24.3142 13.1281 13.1150 -27.1608 18.7988 8.3620 -24.3142 13.1281 13.1150 713.2524 77.5156 -7.6148 80.4541 27.3090 -20.7515 37.5772 10.6333 -17.8704 -23.5264 -17390.1416 -2130.8178 -308.8174 -952.5935 459.4791 -414.1653 117.8235 23.8363 14.5188 -3203.0181 -2883.1102 -425.0476 243.5673 46.5514 -27.8033 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.25059999999974 AuxInfo=1/0/N:24,22,23,20,21,17,15,12,11,16,19,8,13,10,9,14,18,7,2,6,3,4,5,1/E:(2,3)(4,5)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,22.1,23.1/rA:37SOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;s1;;;;s8;s1;s8s10;s8;s7s12;s2s9;s9;s10s14;s13s15;s6s7;s18;s19;s19;s20;s21;s22s23;s11;s12;s15;s16;s17;s7;s2;s20;s21;s3;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.180055 0.000000 1.859949 5.618298 0.000000 1.617494 6.454207 2.828614 0.000000 1.618024 5.270841 2.817735 2.809119 0.000000 9.515294 7.174157 9.943922 9.694010 10.571503 0.000000 7.697579 6.620130 8.145378 7.649674 8.930813 2.350427 0.000000 4.130880 3.792095 4.733537 4.523363 5.250840 5.388230 3.744602 0.000000 4.665316 2.492935 5.205318 5.438695 5.447504 5.341148 4.285508 1.450105 0.000000 1.871347 3.658115 2.769867 2.861324 2.878056 7.770638 6.128117 2.410661 2.794066 0.000000 2.794821 4.254150 3.541118 3.106310 4.083903 6.751444 4.908239 1.433257 2.494436 1.386335 0.000000 5.281447 4.973328 5.817295 5.344260 6.524945 4.369921 2.420071 1.426954 2.482030 3.728481 2.489032 0.000000 6.562205 5.220139 7.042440 6.725293 7.706322 2.985884 1.417814 2.469458 2.868286 4.880034 3.779265 1.404384 0.000000 4.112910 1.396704 4.654542 5.240211 4.537975 6.694813 5.729037 2.492023 1.444492 2.400627 2.859086 3.793430 4.312317 0.000000 6.095937 2.981713 6.564901 6.812043 6.843754 4.229363 3.759727 2.469664 1.431447 4.224678 3.784155 2.818645 2.447831 2.529622 0.000000 2.813474 2.372395 3.474017 4.114201 3.162612 7.808736 6.530616 2.869696 2.477235 1.413215 2.487956 4.296480 5.156951 1.398718 3.801462 0.000000 6.908434 4.374405 7.366000 7.366862 7.840976 2.889859 2.503304 2.856159 2.472986 5.077836 4.289404 2.455172 1.438119 3.806477 1.392999 4.950165 0.000000 9.043304 7.434724 9.465495 9.041097 10.226347 1.269132 1.402285 5.003306 5.298873 7.411959 6.248607 3.766048 2.543029 6.728472 4.459513 7.677598 3.070218 0.000000 10.078976 8.896796 10.468983 9.890044 11.352661 2.427555 2.454179 6.196091 6.677301 8.566804 7.310516 4.841191 3.829948 8.119609 5.934994 8.978030 4.554636 1.506215 0.000000 11.369588 9.858982 11.820553 11.194293 12.586022 2.860157 3.704063 7.422915 7.772409 9.814261 8.591396 6.111165 4.998757 9.197518 6.882176 10.140998 5.493247 2.496005 1.418909 0.000000 10.008234 9.506387 10.293943 9.652491 11.399137 3.699585 2.933172 6.417802 7.147802 8.666989 7.335786 5.005120 4.316543 8.579939 6.637487 9.269161 5.328265 2.580735 1.421029 2.449662 0.000000 12.448515 11.222726 12.874231 12.150019 13.722623 4.259638 4.882201 8.615963 9.074109 10.976320 9.702113 7.251175 6.247426 10.510342 8.245556 11.395511 6.854380 3.805266 2.454519 1.409404 2.826288 0.000000 11.222926 10.916896 11.491901 10.750741 12.647029 4.863994 4.329447 7.770307 8.548150 9.967521 8.613909 6.350577 5.719132 9.977381 8.044826 10.630481 6.725079 3.862986 2.456883 2.825782 1.411822 2.447954 0.000000 12.384244 11.706175 12.727685 11.949728 13.753105 5.091841 5.136312 8.770908 9.420155 11.048065 9.714790 7.356269 6.552602 10.863947 8.760040 11.619808 7.387031 4.342760 2.838202 2.447823 2.448828 1.415245 1.414086 0.000000 2.904846 5.346998 3.632428 2.636296 4.379680 7.120136 5.044906 2.209980 3.496308 2.165094 1.094223 2.752320 4.152299 3.952754 4.676185 3.469790 4.950135 6.439283 7.317871 8.640343 7.149844 9.640008 8.334528 9.506612 0.000000 5.335065 5.927958 5.865627 5.079144 6.713183 4.894665 2.643214 2.173388 3.468503 4.071769 2.696842 1.097539 2.175568 4.662804 3.916141 4.922715 3.456170 4.042992 4.822360 6.154956 4.696023 7.144293 5.937879 7.054137 2.500254 0.000000 6.750550 2.696811 7.177855 7.624252 7.308376 4.618464 4.628958 3.478404 2.206285 4.902260 4.692446 3.916236 3.426334 2.797906 1.098336 4.188769 2.129053 5.103961 6.607222 7.415192 7.437609 8.809668 8.830520 9.444007 5.654104 5.013773 0.000000 2.941930 2.591282 3.524553 4.442844 2.741828 8.808486 7.610411 3.962078 3.471020 2.197522 3.470679 5.388908 6.226610 2.170597 4.695959 1.092626 5.928605 8.733035 10.053486 11.199401 10.359445 12.467346 11.721996 12.708712 4.359791 5.996003 4.906918 0.000000 7.987804 5.045519 8.415931 8.453713 8.880416 2.157841 2.734115 3.946774 3.467012 6.146692 5.380026 3.433739 2.183391 4.699908 2.173057 5.929148 1.090879 2.760812 4.252568 4.970720 5.247646 6.368200 6.588154 7.068502 6.020766 4.346298 2.462365 6.860318 0.000000 7.617994 7.231989 8.071500 7.365728 8.945491 3.222638 1.022405 3.959183 4.791544 6.217029 4.896419 2.534232 2.071496 6.204561 4.518960 6.825757 3.385875 2.065485 2.529090 3.876853 2.518881 4.843892 3.847951 4.834828 4.807204 2.307002 5.472780 7.918025 3.739281 0.000000 6.033994 0.988639 6.453164 7.218121 6.216132 6.548654 6.294762 4.002036 2.567741 4.389524 4.749895 4.976243 4.950479 1.993057 2.537923 3.226217 3.890917 6.951507 8.443874 9.314533 9.169427 10.701533 10.577775 11.277566 5.835739 6.012905 1.942690 3.566787 4.393914 7.015011 0.000000 11.591436 9.616912 12.100049 11.531065 12.711426 2.515523 3.986195 7.550041 7.708126 9.949632 8.807881 6.340926 5.103363 9.090750 6.677104 10.134648 5.324927 2.649736 2.163419 1.094707 3.431853 2.188850 3.920132 3.448771 8.978398 6.553291 7.070588 11.159950 4.636834 4.388061 8.991717 0.000000 9.154087 9.020814 9.352229 8.773037 10.598748 4.051151 2.683014 5.750252 6.609195 7.895385 6.551688 4.358801 3.910577 8.006498 6.279203 8.585395 5.076071 2.841045 2.199269 3.453265 1.097521 3.922488 2.162596 3.432172 6.296273 3.927236 7.164885 9.671900 5.199575 2.050895 8.777024 4.347921 0.000000 2.359634 6.467368 1.001675 3.100079 2.966181 10.928365 9.088914 5.704373 6.188314 3.664115 4.457988 6.762979 8.014803 5.573820 7.556646 4.329074 8.364435 10.422238 11.388564 12.751274 11.156947 13.775614 12.318096 13.580064 4.435380 6.742450 8.150679 4.213617 9.416569 8.968448 7.338599 13.056967 10.191172 0.000000 13.435131 12.000479 13.899674 13.154315 14.670781 4.914591 5.833507 9.556799 9.936431 11.931160 10.679476 8.218323 7.157053 11.359133 9.030091 12.295209 7.646463 4.668806 3.445002 2.173046 3.921451 1.095168 3.440947 2.180226 10.650541 8.159273 9.514307 13.355377 7.062245 5.864614 11.427691 2.524344 5.017500 14.810790 0.000000 11.359458 11.488035 11.549647 10.780210 12.842589 5.824497 4.999311 8.169666 9.070596 10.240396 8.870772 6.768072 6.324634 10.470999 8.701889 11.012090 7.438963 4.751488 3.447516 3.920848 2.174850 3.441342 1.095206 2.179645 8.474123 6.211164 9.547233 12.098206 7.410290 4.363414 11.220217 5.015067 2.480377 12.322051 4.347344 0.000000 13.328467 12.793740 13.657015 12.823631 14.720641 6.162017 6.208465 9.803240 10.492104 12.047449 10.699213 8.381924 7.625748 11.934639 9.852321 12.661804 8.481193 5.437993 3.933601 3.440538 3.440886 2.181895 2.179351 1.095400 10.434728 8.018134 10.539113 13.752708 8.159559 5.850838 12.371753 4.357631 4.332059 14.485637 2.513614 2.510863 0.000000 0.5008332 0.0759406 0.0673892 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= 259 259 259 259 259 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 15225 NPrTT= 78357 LenC2= 11652 LenP2D= 36343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.15D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 257 257 257 257 257 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1482.15723742125 -1482.38489951826 -0.227662097014 -1482.59780178638 -0.212902268118 -1479.20138706616 3.396414720220 -1482.42017208999 -3.218785023827 -1482.78077985127 -0.360607761284 -1482.86931627595 -0.088536424677 -1482.87395544810 -0.004639172148 -1482.87552421041 -0.001568762314 -1482.87579468004 -0.000270469624 -1482.87580324692 -0.000008566881 -1482.87580526910 -0.000002022182 -1482.87572001079 0.000085258313 -1482.87573467237 -0.000014661588 -1482.87573166534 0.000003007030 -1482.87573493065 -0.000003265302 -1482.87573504923 -0.000000118586 -1482.87573505006 -0.000000000825 -1482.87573505021 -0.000000000152 -1482.87573505017 0.000000000042 -1482.87573505019 -0.000000000020 -1482.87573505 21 1.479515908187e+03 -7.529249687537e+03 2.541401190838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247140 IEndB= 247140 NGot= 402653184 MDV= 402498035 LenX= 402498035 LenY= 402422518 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. 3.53673984e+00 -2.68464973e-01 -6.27600737e-01 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 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.056876167 0.045986565 -0.031676980 -0.019565242 0.013015721 -0.004718930 -0.025735299 -0.009762409 -0.082970923 0.055510283 -0.143374490 0.073882535 -0.132743430 0.076186115 0.051147248 -0.010965672 0.061683981 -0.000863811 0.003353031 -0.003943763 0.001857876 0.000531633 -0.007206607 0.001652647 0.003142606 0.009798464 -0.000074282 0.053834225 0.020148658 -0.008741607 -0.014001704 -0.019207376 -0.001644213 0.012584100 -0.006210516 0.000411284 0.006390019 -0.013039663 -0.000180963 -0.020936824 -0.017597865 0.003495303 0.018872419 -0.000862187 -0.000562393 -0.011418942 0.021199899 -0.004977000 -0.022433423 0.042634024 -0.002115284 0.008432147 -0.041886840 0.000103163 -0.037856963 0.004703874 0.001859007 0.021909136 0.011390565 0.009486531 0.008824267 -0.026734678 -0.007790615 0.009298651 0.006276084 0.004250907 0.000588616 -0.013164451 -0.005569125 0.011008540 -0.008217989 0.000013087 0.000075031 -0.005353255 0.002562111 -0.000470710 -0.005836232 0.000644580 -0.001864148 0.006296917 -0.001569711 -0.004629742 0.001939388 0.001768082 0.011674138 -0.003348361 0.000130670 0.006666259 -0.003705468 0.001565496 0.011579041 0.014286038 0.004310422 -0.005237467 0.005488517 -0.000228427 -0.007154816 -0.000141125 -0.003006340 0.002904694 -0.004379302 -0.002441987 0.005104544 0.002458307 0.002411646 0.000448043 -0.005950094 -0.002462316 0.005406793 -0.003570446 0.000042312 0.143374490 0.028249832 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1482.96961991892 -1482.96964071832 -0.000020799396 -1482.96964035773 0.000000360583 -1482.96964098330 -0.000000625565 -1482.96964101441 -0.000000031109 -1482.96964109749 -0.000000083079 -1482.96964110006 -0.000000002570 -1482.96964110030 -0.000000000245 -1482.96964110034 -0.000000000040 -1482.96964110034 0.000000000005 -1482.96964110 10 1.476820716450e+03 -7.410648260048e+03 2.484359807512e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247140 IEndB= 247140 NGot= 402653184 MDV= 402498035 LenX= 402498035 LenY= 402422518 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 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 -88.321110 -18.819027 -18.802704 -18.785221 -18.785088 -18.759669 -14.068111 -10.030575 -10.001376 -9.985922 -9.975234 -9.955236 -9.951199 -9.944699 -9.942741 -9.940233 -9.939810 -9.937736 -9.935762 -9.933601 -9.933216 -9.931492 -9.930125 -9.928950 -7.911632 -5.931231 -5.930325 -5.928728 -1.004221 -0.999947 -0.974001 -0.918240 -0.901106 -0.889830 -0.829043 -0.804023 -0.785244 -0.735993 -0.724696 -0.710855 -0.701404 -0.693783 -0.653104 -0.626191 -0.599258 -0.584166 -0.582126 -0.568919 -0.546289 -0.527439 -0.521684 -0.499325 -0.490442 -0.476557 -0.470514 -0.453684 -0.449579 -0.430102 -0.427839 -0.420136 -0.414737 -0.411882 -0.405588 -0.403095 -0.398789 -0.393645 -0.389910 -0.376589 -0.368268 -0.365469 -0.358056 -0.341117 -0.337667 -0.336541 -0.328482 -0.325664 -0.323036 -0.295097 -0.286335 -0.275897 -0.267809 -0.261709 -0.258373 -0.254450 -0.251355 -0.246908 -0.232262 -0.227575 -0.207916 -0.121948 -0.105187 -0.095755 -0.072973 -0.063569 -0.049145 -0.030599 -0.013243 -0.004627 0.005285 0.015180 0.029755 0.035703 0.049036 0.074157 0.083997 0.085908 0.097716 0.106607 0.110041 0.110957 0.118588 0.133095 0.138455 0.142517 0.152879 0.157157 0.161606 0.175137 0.185109 0.189928 0.193050 0.205628 0.218100 0.221849 0.229744 0.232328 0.240478 0.245579 0.251202 0.255117 0.264349 0.268053 0.271308 0.276961 0.286079 0.290202 0.300192 0.313623 0.314741 0.318698 0.324277 0.330317 0.336672 0.338717 0.343527 0.345253 0.348479 0.353165 0.359121 0.363087 0.364892 0.372221 0.375173 0.378348 0.381570 0.384047 0.394977 0.395739 0.398990 0.405525 0.407661 0.418937 0.427222 0.435197 0.437883 0.449173 0.456018 0.464204 0.473542 0.489198 0.494478 0.501517 0.506848 0.514284 0.517395 0.537471 0.547451 0.552924 0.557371 0.587679 0.593296 0.596514 0.601394 0.602983 0.609060 0.612343 0.622278 0.632626 0.641479 0.651830 0.674285 0.687964 0.694776 0.702439 0.720595 0.722192 0.728494 0.745819 0.754821 0.772308 0.783050 0.789741 0.790746 0.809894 0.816727 0.829869 0.850224 0.858672 0.870055 0.893145 0.896712 0.905384 0.913267 0.927733 0.939893 0.950932 0.963870 0.974236 0.986062 0.993301 1.018723 1.025489 1.039538 1.069942 1.079584 1.091895 1.113232 1.128467 1.130985 1.155461 1.155852 1.181334 1.236205 1.266583 1.290277 1.295304 1.317863 1.327547 1.368680 1.392950 1.398096 1.448351 1.467257 1.590132 1.702305 1.708830 5.008847 5.049427 5.086799 7.317672 22.226579 22.285689 22.452029 22.475243 22.520904 22.529411 22.549239 22.567890 22.585186 22.639996 22.652321 22.662045 22.691014 22.717830 22.744277 22.750387 22.769653 31.483007 41.353555 41.410603 41.448516 41.495643 41.543316 191.551638 121.098349 29.116562 29.119346 29.118392 29.118329 29.117168 22.044372 15.956944 15.955895 15.956404 15.952681 15.953512 15.952980 15.953729 15.954106 15.952875 15.954863 15.952822 15.953102 15.955708 15.956163 15.953691 15.955637 15.954567 18.407953 17.470567 17.476537 17.477136 2.582035 2.578422 2.433856 2.776300 2.869947 2.107039 1.575922 1.513922 1.621388 1.742230 1.693604 1.811879 1.620874 1.730882 2.267017 1.663448 1.863678 1.615953 1.571442 1.528217 1.762502 1.383360 1.507143 1.527187 1.484024 2.245823 1.477295 1.478063 1.774072 1.402858 1.441352 1.762568 1.507543 1.583787 1.573085 1.531905 1.193321 1.293083 1.658805 1.959342 2.069314 2.016837 1.186348 1.294448 1.497960 1.512949 2.087667 1.404222 1.361144 1.500831 2.186083 2.233448 1.771332 1.934117 2.270308 1.249810 1.295001 2.475586 1.642721 2.361244 1.553425 3.195323 1.723462 1.953147 1.885953 1.406594 2.247170 1.853760 2.098496 2.524438 2.090404 2.698825 1.408221 1.922835 1.488565 1.485746 1.586998 1.297552 1.437535 1.839216 1.740524 1.203921 1.312006 1.456112 2.217353 1.418931 1.479820 1.845795 1.736210 1.475369 1.343825 1.548030 1.272416 1.404649 1.371464 1.543759 1.314959 1.354954 1.361657 1.299248 1.596405 1.567521 1.443512 1.387476 1.645054 1.498866 1.545544 1.419950 1.890623 1.457690 1.780382 1.584161 1.721231 1.659406 1.831116 1.599914 1.544881 1.915952 1.958488 2.003753 2.154019 1.622135 1.718834 2.056905 1.609750 1.714932 1.867338 2.229462 1.871955 1.973072 1.906169 2.050849 2.000048 1.951809 2.194170 2.212125 2.204580 2.313544 1.663518 2.180084 1.741454 2.034602 2.047342 2.248819 2.521077 2.532804 2.356871 2.174932 2.403241 2.478317 2.246686 2.344868 2.492855 2.545309 2.878875 2.768930 2.607931 2.650266 2.722222 2.894382 1.989661 2.351833 2.607833 2.440267 2.737413 2.570600 2.473499 2.514672 2.489382 2.442154 2.305621 2.598826 2.498843 2.470936 2.578617 2.775123 2.614560 2.603535 2.612118 2.873546 2.949442 2.954912 2.920235 2.838350 2.850011 2.797467 2.898305 2.960094 2.717328 2.904597 2.814314 2.884139 3.035921 3.054971 2.788905 3.064046 2.941393 2.735435 2.837188 2.699522 2.973377 2.913151 2.857913 2.836091 2.642148 2.750455 4.525389 2.848632 2.894168 2.859786 3.263818 3.393183 4.746832 3.322785 3.045997 4.807263 5.064782 5.055405 13.805233 13.879006 13.877294 29.717870 57.410124 57.410133 57.406666 57.408763 57.405363 57.405994 57.401100 57.401247 57.412733 57.389970 57.396547 57.403975 57.405256 57.397760 57.392204 57.382075 57.379057 80.072020 105.861125 105.855337 105.852862 105.845678 105.844225 495.336578 1.476820716450D+03 PT10753S Fri Jun 2 02:04:17 2017 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 S O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 1.170600 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74108 1.22732 0.97826 1.00462 1.16217 0.55062 1.79766 1.79742 1.79475 0.20839 0.20827 0.21024 0.71466 0.71336 0.65772 0.39981 0.37608 0.47408 1.13230 0.85943 0.94976 0.89622 1.16017 0.98813 1.30829 0.37667 0.21746 0.51837 1.13266 0.85919 0.96532 0.95994 1.14766 1.24584 0.94237 0.42575 0.51017 0.37783 1.13288 0.85885 0.98430 1.01118 1.18381 0.92851 1.14481 0.47010 0.34045 0.44943 1.13289 0.85885 0.98463 1.01233 0.95776 1.15813 1.13910 0.35510 0.45663 0.44519 1.13251 0.85919 0.97196 0.86830 1.32331 1.03181 1.02341 0.44975 0.21534 0.38464 1.15913 0.83111 0.82163 0.76023 0.96771 0.99369 1.16065 0.12360 0.19092 0.47630 1.17434 0.81378 0.75482 0.44537 0.92349 0.90734 0.77739 -0.13695 -0.34086 0.20124 1.17428 0.81385 0.74674 0.46670 0.90503 0.91302 0.81130 -0.05095 -0.26049 0.22632 1.17443 0.81384 0.75012 0.59810 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0.00772 0.21866 1.17441 0.81413 0.75601 0.52404 0.90292 0.91965 0.78179 -0.02252 0.16672 0.21865 1.17444 0.81415 0.75944 0.52765 0.92794 0.90246 0.76434 0.11413 0.04431 0.19408 0.50636 0.20295 0.51423 0.24363 0.51741 0.28954 0.50191 0.19173 0.50313 0.17653 0.49601 0.18448 0.48245 0.15349 0.50987 0.21497 0.51703 0.26685 0.47416 0.14389 0.51484 0.24791 0.51508 0.25020 0.51481 0.24752 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 S O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.983512 -0.406799 -0.566740 -0.504327 -0.500613 -0.260205 -0.484971 0.480043 0.254194 -0.051419 -0.462122 -0.708153 0.541100 0.172017 -0.322886 -0.399147 -0.402660 0.141982 0.250090 -0.338236 -0.353653 -0.221263 -0.235808 -0.222936 0.290686 0.242133 0.193053 0.306353 0.320334 0.319505 0.364061 0.275160 0.216118 0.381956 0.237248 0.234722 0.237669 0.00000 2.68105284e+00 -1.80845899e-01 -5.43366296e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.8146 -0.4597 -1.3811 6.9683 -155.0855 -138.9369 -153.6054 -20.8368 13.9536 7.5614 -5.8762 10.2724 -4.3962 -20.8368 13.9536 7.5614 483.2954 93.1892 -2.7177 61.5672 -52.6484 -72.7988 37.1680 16.4191 -29.0838 -22.5095 -15825.8033 -2293.6371 -356.2327 -388.0182 871.2979 -448.2732 57.0289 -39.1242 -12.9924 -3129.8878 -2965.3972 -472.3015 351.9463 79.5215 -31.4483 0 -1482.9696411 4.481E-9 4.152E-5 -4.3688393,7.6372741,-3.2684348,-15.4916435,10.3741301,5.6217201 C01 [X(C17H13N1O5S1)] 2.6810528 -0.1808459 -0.5433663 @ -0.000064324 0.000105314 -0.000137046 0.000052215 -0.000126054 0.000035226 0.000010000 0.000016142 0.000080752 0.000037030 -0.000111549 0.000039777 -0.000002618 -0.000032853 0.000009276 -0.000005486 -0.000085768 0.000006662 0.000013040 -0.000055390 0.000005962 0.000014085 -0.000026582 0.000007961 0.000021776 0.000014537 0.000007033 0.000009281 0.000045378 -0.000012178 0.000002540 -0.000016659 0.000002445 -0.000020672 -0.000004544 0.000001485 0.000004809 0.000083386 0.000001019 -0.000071709 0.000173510 -0.000024990 -0.000052939 -0.000016973 0.000005754 0.000010526 -0.000078838 -0.000000639 0.000050283 -0.000064423 0.000005245 -0.000034385 0.000161198 -0.000017885 0.000050094 -0.000046525 0.000013765 -0.000055386 0.000009130 -0.000001209 -0.000012328 0.000010084 -0.000007229 0.000026432 -0.000014796 -0.000002706 0.000006168 -0.000001021 -0.000007873 0.000008832 0.000006255 0.000001402 0.000000540 -0.000005404 -0.000000795 0.000000919 -0.000003450 -0.000004331 0.000016141 0.000010064 0.000011712 -0.000000167 0.000024236 -0.000005690 -0.000015440 0.000014527 0.000000976 0.000010300 -0.000000267 -0.000004818 -0.000020333 0.000004157 -0.000002426 0.000012588 0.000001137 0.000005639 -0.000007402 0.000001305 -0.000001257 0.000003671 0.000004405 0.000001116 -0.000000248 0.000005612 0.000002507 -0.000001610 0.000000605 -0.000009097 0.000003778 0.000000115 -0.000005547 330.25059999999974 AuxInfo=1/0/N:24,22,23,20,21,17,15,12,11,16,19,8,13,10,9,14,18,7,2,6,3,4,5,1/E:(2,3)(4,5)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,22.1,23.1/rA:37SOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;s1;;;;s8;s1;s8s10;s8;s7s12;s2s9;s9;s10s14;s13s15;s6s7;s18;s19;s19;s20;s21;s22s23;s11;s12;s15;s16;s17;s7;s2;s20;s21;s3;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000067242 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H13NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.25059999999974 0 1 AuxInfo=1/0/N:24,22,23,20,21,17,15,12,11,16,19,8,13,10,9,14,18,7,2,6,3,4,5,1/E:(2,3)(4,5)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,22.1,23.1/rA:37SOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;s1;;;;s8;s1;s8s10;s8;s7s12;s2s9;s9;s10s14;s13s15;s6s7;s18;s19;s19;s20;s21;s22s23;s11;s12;s15;s16;s17;s7;s2;s20;s21;s3;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4965.inp" -scrdir="/scratch/" chk=000067242-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 000067242 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000177 0.000047 0.049385 0.011821 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.182366e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1966.4980429350 274 640 274 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 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 0 330.25059999999974 AuxInfo=1/0/N:24,22,23,20,21,17,15,12,11,16,19,8,13,10,9,14,18,7,2,6,3,4,5,1/E:(2,3)(4,5)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,22.1,23.1/rA:37SOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;s1;;;;s8;s1;s8s10;s8;s7s12;s2s9;s9;s10s14;s13s15;s6s7;s18;s19;s19;s20;s21;s22s23;s11;s12;s15;s16;s17;s7;s2;s20;s21;s3;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.180056 0.000000 1.859949 5.618298 0.000000 1.617494 6.454207 2.828614 0.000000 1.618025 5.270841 2.817735 2.809119 0.000000 9.515295 7.174157 9.943922 9.694010 10.571504 0.000000 7.697580 6.620130 8.145377 7.649674 8.930813 2.350427 0.000000 4.130880 3.792095 4.733536 4.523363 5.250840 5.388230 3.744602 0.000000 4.665316 2.492935 5.205318 5.438695 5.447504 5.341148 4.285508 1.450105 0.000000 1.871347 3.658114 2.769867 2.861324 2.878057 7.770638 6.128117 2.410661 2.794066 0.000000 2.794821 4.254151 3.541117 3.106309 4.083903 6.751445 4.908240 1.433257 2.494437 1.386335 0.000000 5.281448 4.973329 5.817295 5.344260 6.524945 4.369922 2.420072 1.426954 2.482031 3.728481 2.489033 0.000000 6.562206 5.220140 7.042440 6.725293 7.706323 2.985884 1.417814 2.469458 2.868287 4.880035 3.779265 1.404385 0.000000 4.112911 1.396705 4.654542 5.240210 4.537976 6.694813 5.729037 2.492023 1.444492 2.400627 2.859087 3.793430 4.312317 0.000000 6.095938 2.981714 6.564901 6.812043 6.843755 4.229363 3.759727 2.469664 1.431448 4.224678 3.784156 2.818645 2.447831 2.529622 0.000000 2.813475 2.372395 3.474018 4.114201 3.162612 7.808737 6.530616 2.869696 2.477235 1.413215 2.487956 4.296481 5.156951 1.398718 3.801463 0.000000 6.908435 4.374405 7.365999 7.366862 7.840977 2.889860 2.503304 2.856159 2.472986 5.077836 4.289405 2.455173 1.438119 3.806477 1.392998 4.950165 0.000000 9.043304 7.434724 9.465495 9.041097 10.226347 1.269132 1.402285 5.003306 5.298873 7.411959 6.248608 3.766049 2.543028 6.728472 4.459512 7.677598 3.070218 0.000000 10.078976 8.896796 10.468982 9.890043 11.352661 2.427555 2.454178 6.196091 6.677301 8.566804 7.310516 4.841191 3.829948 8.119608 5.934994 8.978030 4.554635 1.506215 0.000000 11.369588 9.858982 11.820552 11.194292 12.586022 2.860156 3.704062 7.422915 7.772408 9.814260 8.591396 6.111165 4.998756 9.197518 6.882175 10.140998 5.493247 2.496005 1.418909 0.000000 10.008235 9.506387 10.293943 9.652491 11.399138 3.699585 2.933172 6.417803 7.147802 8.666989 7.335787 5.005121 4.316542 8.579939 6.637487 9.269162 5.328265 2.580735 1.421029 2.449662 0.000000 12.448516 11.222726 12.874231 12.150019 13.722623 4.259638 4.882201 8.615964 9.074110 10.976320 9.702114 7.251175 6.247426 10.510342 8.245556 11.395511 6.854380 3.805267 2.454520 1.409405 2.826288 0.000000 11.222927 10.916896 11.491901 10.750741 12.647029 4.863994 4.329446 7.770307 8.548150 9.967521 8.613910 6.350577 5.719131 9.977381 8.044825 10.630482 6.725079 3.862987 2.456883 2.825782 1.411822 2.447954 0.000000 12.384245 11.706175 12.727684 11.949727 13.753105 5.091840 5.136311 8.770907 9.420154 11.048065 9.714790 7.356269 6.552602 10.863946 8.760039 11.619808 7.387031 4.342760 2.838202 2.447823 2.448827 1.415245 1.414086 0.000000 2.904847 5.346998 3.632429 2.636296 4.379680 7.120136 5.044906 2.209980 3.496308 2.165094 1.094223 2.752320 4.152299 3.952754 4.676185 3.469790 4.950135 6.439283 7.317870 8.640343 7.149844 9.640008 8.334527 9.506611 0.000000 5.335066 5.927958 5.865627 5.079144 6.713184 4.894665 2.643214 2.173388 3.468503 4.071769 2.696842 1.097539 2.175568 4.662804 3.916140 4.922715 3.456170 4.042992 4.822360 6.154956 4.696023 7.144294 5.937879 7.054137 2.500254 0.000000 6.750551 2.696811 7.177855 7.624252 7.308377 4.618465 4.628958 3.478404 2.206285 4.902260 4.692447 3.916237 3.426335 2.797905 1.098336 4.188769 2.129053 5.103961 6.607222 7.415192 7.437609 8.809669 8.830521 9.444007 5.654104 5.013774 0.000000 2.941930 2.591282 3.524553 4.442843 2.741827 8.808486 7.610412 3.962078 3.471020 2.197522 3.470679 5.388908 6.226610 2.170598 4.695960 1.092625 5.928606 8.733035 10.053486 11.199401 10.359445 12.467347 11.721996 12.708712 4.359791 5.996004 4.906918 0.000000 7.987805 5.045520 8.415931 8.453713 8.880417 2.157841 2.734115 3.946774 3.467013 6.146692 5.380027 3.433739 2.183392 4.699908 2.173056 5.929148 1.090879 2.760811 4.252568 4.970720 5.247646 6.368201 6.588154 7.068501 6.020766 4.346298 2.462365 6.860318 0.000000 7.617995 7.231990 8.071500 7.365729 8.945492 3.222638 1.022404 3.959184 4.791544 6.217030 4.896420 2.534233 2.071496 6.204561 4.518960 6.825758 3.385875 2.065485 2.529089 3.876852 2.518881 4.843892 3.847950 4.834827 4.807205 2.307002 5.472780 7.918026 3.739281 0.000000 6.033995 0.988640 6.453164 7.218120 6.216133 6.548654 6.294761 4.002036 2.567741 4.389524 4.749896 4.976243 4.950478 1.993057 2.537923 3.226217 3.890917 6.951506 8.443873 9.314532 9.169427 10.701532 10.577774 11.277566 5.835738 6.012905 1.942690 3.566787 4.393914 7.015011 0.000000 11.591436 9.616913 12.100049 11.531065 12.711426 2.515523 3.986195 7.550041 7.708126 9.949632 8.807882 6.340926 5.103363 9.090750 6.677103 10.134648 5.324927 2.649736 2.163419 1.094707 3.431853 2.188850 3.920132 3.448771 8.978398 6.553290 7.070589 11.159950 4.636834 4.388060 8.991716 0.000000 9.154088 9.020814 9.352229 8.773037 10.598749 4.051151 2.683014 5.750252 6.609195 7.895386 6.551689 4.358802 3.910577 8.006498 6.279203 8.585396 5.076071 2.841046 2.199268 3.453264 1.097521 3.922488 2.162595 3.432172 6.296273 3.927236 7.164886 9.671900 5.199575 2.050895 8.777024 4.347921 0.000000 2.359633 6.467368 1.001676 3.100079 2.966180 10.928366 9.088914 5.704373 6.188314 3.664115 4.457987 6.762979 8.014804 5.573820 7.556646 4.329074 8.364435 10.422238 11.388563 12.751273 11.156947 13.775614 12.318096 13.580064 4.435380 6.742450 8.150679 4.213617 9.416570 8.968449 7.338599 13.056968 10.191173 0.000000 13.435131 12.000479 13.899673 13.154314 14.670781 4.914590 5.833507 9.556799 9.936431 11.931160 10.679477 8.218323 7.157052 11.359132 9.030090 12.295208 7.646463 4.668805 3.445002 2.173046 3.921450 1.095168 3.440947 2.180226 10.650540 8.159272 9.514306 13.355377 7.062244 5.864613 11.427690 2.524343 5.017500 14.810790 0.000000 11.359459 11.488036 11.549647 10.780210 12.842589 5.824498 4.999311 8.169667 9.070597 10.240397 8.870773 6.768072 6.324634 10.470999 8.701890 11.012091 7.438963 4.751489 3.447517 3.920848 2.174851 3.441342 1.095207 2.179645 8.474123 6.211164 9.547234 12.098207 7.410290 4.363414 11.220217 5.015067 2.480378 12.322052 4.347345 0.000000 13.328468 12.793740 13.657014 12.823631 14.720642 6.162016 6.208465 9.803240 10.492104 12.047449 10.699214 8.381924 7.625748 11.934639 9.852321 12.661804 8.481193 5.437993 3.933601 3.440538 3.440886 2.181895 2.179351 1.095400 10.434727 8.018134 10.539113 13.752708 8.159559 5.850837 12.371753 4.357631 4.332059 14.485637 2.513614 2.510863 0.000000 C17H13NO5S 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 0 330.25059999999974 AuxInfo=1/0/N:24,22,23,20,21,17,15,12,11,16,19,8,13,10,9,14,18,7,2,6,3,4,5,1/E:(2,3)(4,5)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,22.1,23.1/rA:37SOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;s1;;;;s8;s1;s8s10;s8;s7s12;s2s9;s9;s10s14;s13s15;s6s7;s18;s19;s19;s20;s21;s22s23;s11;s12;s15;s16;s17;s7;s2;s20;s21;s3;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5008332 0.0759406 0.0673892 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= 15225 NPrTT= 78357 LenC2= 11652 LenP2D= 36343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.15D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 257 257 257 257 257 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1482.21317857827 -1482.31242487089 -0.099246292615 -1479.03516806833 3.277256802557 -1482.36483305422 -3.329664985890 -1481.82376967512 0.541063379104 -1482.94792616826 -1.124156493147 -1482.95775545132 -0.009829283053 -1482.96567203473 -0.007916583413 -1482.96903628205 -0.003364247326 -1482.96943704252 -0.000400760469 -1482.96947162565 -0.000034583126 -1482.96948994209 -0.000018316436 -1482.96952900890 -0.000039066814 -1482.96954623121 -0.000017222306 -1482.96954926480 -0.000003033596 -1482.96962621033 -0.000076945526 -1482.96962630495 -0.000000094626 -1482.96962619821 0.000000106742 -1482.96962645855 -0.000000260342 -1482.96962652842 -0.000000069865 -1482.96962653228 -0.000000003860 -1482.96962653270 -0.000000000421 -1482.96962653279 -0.000000000093 -1482.96962653286 -0.000000000068 -1482.96962653 24 1.476820878211e+03 -7.410648561801e+03 2.484360014122e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367538. IVT= 247588 IEndB= 247588 NGot= 939524096 MDV= 229554859 LenX= 229554859 LenY= 229479342 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= 37675 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720131225. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 1.17D+03 1.51D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 4.02D+02 3.19D+00. 111 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 1.45D+00 1.69D-01. 111 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 1.34D-03 4.55D-03. 101 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 4.44D-07 4.78D-05. 26 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 4.67D-11 7.63D-07. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 6.71D-15 7.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 574 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 447.824 4.118 246.789 7.259 -5.888 112.935 784.321 22.622 597.404 8.397 -5.802 227.819 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3527.700S Fri Jun 2 02:19:21 2017 -88.32111 -18.81903 -18.80270 -18.78522 -18.78509 -18.75967 -14.06811 -10.03057 -10.00137 -9.98592 -9.97523 -9.95523 -9.95119 -9.94470 -9.94274 -9.94023 -9.93981 -9.93773 -9.93576 -9.93360 -9.93322 -9.93149 -9.93012 -9.92895 -7.91163 -5.93123 -5.93032 -5.92873 -1.00422 -0.99994 -0.97400 -0.91824 -0.90110 -0.88983 -0.82904 -0.80402 -0.78524 -0.73599 -0.72470 -0.71085 -0.70140 -0.69378 -0.65310 -0.62619 -0.59926 -0.58416 -0.58213 -0.56892 -0.54629 -0.52744 -0.52168 -0.49932 -0.49044 -0.47656 -0.47051 -0.45368 -0.44958 -0.43010 -0.42784 -0.42014 -0.41474 -0.41188 -0.40559 -0.40309 -0.39879 -0.39364 -0.38991 -0.37659 -0.36827 -0.36547 -0.35805 -0.34111 -0.33766 -0.33654 -0.32848 -0.32566 -0.32303 -0.29510 -0.28633 -0.27590 -0.26781 -0.26171 -0.25837 -0.25445 -0.25136 -0.24691 -0.23226 -0.22757 -0.20792 -0.12195 -0.10518 -0.09575 -0.07297 -0.06357 -0.04914 -0.03059 -0.01324 -0.00462 0.00529 0.01518 0.02976 0.03571 0.04904 0.07416 0.08400 0.08591 0.09772 0.10661 0.11005 0.11096 0.11859 0.13310 0.13846 0.14252 0.15288 0.15716 0.16161 0.17513 0.18511 0.18994 0.19306 0.20563 0.21811 0.22185 0.22977 0.23235 0.24049 0.24560 0.25120 0.25512 0.26436 0.26807 0.27131 0.27697 0.28608 0.29022 0.30019 0.31362 0.31475 0.31871 0.32428 0.33033 0.33668 0.33873 0.34353 0.34527 0.34848 0.35317 0.35916 0.36310 0.36490 0.37223 0.37519 0.37835 0.38157 0.38405 0.39499 0.39574 0.39900 0.40553 0.40767 0.41894 0.42723 0.43520 0.43789 0.44919 0.45602 0.46421 0.47354 0.48920 0.49448 0.50152 0.50685 0.51429 0.51739 0.53746 0.54745 0.55292 0.55737 0.58768 0.59330 0.59651 0.60139 0.60298 0.60907 0.61234 0.62228 0.63263 0.64149 0.65182 0.67428 0.68797 0.69477 0.70243 0.72059 0.72219 0.72849 0.74581 0.75483 0.77230 0.78305 0.78973 0.79075 0.80989 0.81673 0.82987 0.85023 0.85867 0.87005 0.89315 0.89672 0.90539 0.91327 0.92773 0.93989 0.95096 0.96390 0.97424 0.98607 0.99330 1.01872 1.02549 1.03954 1.06994 1.07959 1.09190 1.11324 1.12848 1.13100 1.15546 1.15585 1.18134 1.23621 1.26659 1.29028 1.29532 1.31786 1.32756 1.36869 1.39295 1.39809 1.44836 1.46726 1.59013 1.70231 1.70883 5.00885 5.04943 5.08682 7.31769 22.22658 22.28569 22.45203 22.47524 22.52091 22.52941 22.54924 22.56789 22.58519 22.63999 22.65232 22.66205 22.69102 22.71783 22.74428 22.75039 22.76966 31.48301 41.35356 41.41061 41.44852 41.49565 41.54332 191.55164 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 S O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.983506 -0.406810 -0.566744 -0.504325 -0.500624 -0.260209 -0.484946 0.480022 0.254233 -0.051400 -0.462241 -0.708164 0.541157 0.172054 -0.322905 -0.399078 -0.402660 0.142005 0.250103 -0.338204 -0.353728 -0.221274 -0.235812 -0.222935 0.290704 0.242119 0.193041 0.306345 0.320311 0.319498 0.364059 0.275156 0.216130 0.381955 0.237260 0.234727 0.237672 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O O O N C C C C C C C C C C C C C C C C C 0.983506 -0.042751 -0.184788 -0.504325 -0.500624 -0.260209 -0.165448 0.480022 0.254233 -0.051400 -0.171536 -0.466045 0.541157 0.172054 -0.129864 -0.092733 -0.082349 0.142005 0.250103 -0.063048 -0.137598 0.015986 -0.001086 0.014737 0.00000 -2.66877276e+00 -2.89040509e-01 5.57015136e-01 4.47824184e+02 4.11838419e+00 2.46788556e+02 7.25942186e+00 -5.88817177e+00 1.12935410e+02 -5.1761 0.0008 0.0014 0.0022 2.2725 5.3011 23.3233 26.1487 34.3347 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1213 26.1048 34.3337 45.1040 61.7879 80.4714 100.2059 106.3084 135.8227 155.0814 164.1562 181.0308 197.5702 215.6002 235.9402 252.8988 266.3397 291.1594 293.4721 322.6159 326.2659 340.8119 344.0044 400.8851 409.3562 420.3403 449.0794 474.0403 501.5186 507.9616 532.1190 535.3748 582.1326 589.6029 609.4414 613.7643 644.0820 659.8891 667.1729 688.7510 704.6744 720.2793 756.2881 767.7522 792.6960 824.4926 833.5224 850.6620 854.9096 855.9545 871.3899 873.9109 920.8900 934.8542 944.3581 969.1330 985.2045 989.7062 990.3640 1008.1589 1024.6264 1048.4314 1053.1128 1075.2089 1087.2903 1102.8899 1134.2100 1168.5574 1175.8765 1194.0497 1204.2660 1244.8390 1257.7532 1266.3043 1306.6695 1322.7401 1345.9656 1380.2279 1385.6298 1425.8039 1431.8558 1436.9972 1453.6849 1479.0394 1495.7323 1537.4904 1578.3396 1596.5458 1602.2231 1610.0955 1611.7139 1636.6142 3100.4985 3114.5144 3119.3792 3136.1429 3148.6382 3159.3051 3161.4352 3172.9364 3182.5572 3195.5117 3478.5912 3529.9997 3591.4844 5.6837 6.0472 6.3344 7.0076 6.3549 5.5283 4.7855 5.6898 4.2609 5.8825 2.3038 3.3599 5.1228 3.7724 5.9964 1.6208 4.1275 5.7192 4.2437 5.0272 7.5470 7.7925 8.4125 2.8274 7.8709 5.3765 2.8508 5.0598 6.8505 6.0054 9.3458 5.1046 3.7158 5.4254 7.3586 6.4177 1.8530 3.4976 2.4821 3.7192 1.5340 5.3006 6.6431 2.3605 2.4356 8.2392 1.7191 3.0567 1.6293 1.5032 4.4945 1.7301 1.8285 1.5578 3.4220 14.4831 1.5032 4.3037 1.3325 1.3476 2.5669 3.3696 1.2036 2.1338 1.7477 2.5395 1.3523 1.4565 1.0584 1.1182 1.3769 3.2717 1.5114 1.7562 2.4785 1.4602 2.5485 4.1768 8.8599 3.3229 4.5237 2.7458 3.0803 2.2838 2.8932 3.2813 5.3743 7.5481 6.1618 5.9438 5.1979 6.3469 1.0897 1.0883 1.0917 1.0867 1.0917 1.0927 1.0956 1.1009 1.0930 1.0948 1.0661 1.0758 1.0657 0.0018 0.0024 0.0044 0.0084 0.0143 0.0211 0.0283 0.0379 0.0463 0.0834 0.0366 0.0649 0.1178 0.1033 0.1967 0.0611 0.1725 0.2857 0.2153 0.3083 0.4733 0.5333 0.5865 0.2677 0.7771 0.5597 0.3387 0.6699 1.0152 0.9130 1.5591 0.8620 0.7419 1.1112 1.6103 1.4244 0.4529 0.8973 0.6510 1.0395 0.4488 1.6202 2.2387 0.8198 0.9017 3.2999 0.7037 1.3032 0.7016 0.6489 2.0107 0.7785 0.9136 0.8021 1.7981 8.0145 0.8596 2.4837 0.7700 0.8070 1.5878 2.1823 0.7865 1.4534 1.2173 1.8200 1.0250 1.1719 0.8622 0.9393 1.1765 2.9871 1.4087 1.6592 2.4933 1.5052 2.7202 4.6881 10.0224 3.9801 5.4644 3.3407 3.8352 2.9436 3.8136 4.5700 7.8882 11.3357 9.3198 9.0786 7.9552 10.0162 6.1721 6.2197 6.2588 6.2975 6.3769 6.4256 6.4516 6.5302 6.5224 6.5866 7.6008 7.8985 8.0987 1.5961 0.9852 0.6859 2.2635 3.4509 0.5997 5.2270 6.2939 4.1718 11.1524 29.8250 20.2402 6.2090 6.0929 10.5689 82.2998 17.5853 31.2485 26.0094 8.5698 29.5098 2.8727 1.0440 1.9194 70.1821 29.4853 38.1104 11.8308 9.6602 0.5799 113.3131 22.8260 0.2843 77.8041 41.4252 0.6070 12.4072 13.6638 14.4676 7.9312 120.5482 15.1514 2.9078 0.4391 25.9560 47.3409 76.5187 29.8967 14.1211 7.7722 3.2765 8.4893 63.7690 3.5291 10.1998 67.9164 3.3720 1.5209 3.7388 2.2239 19.6611 15.5902 83.6950 37.8542 56.4646 13.3509 256.6857 5.8256 2.1699 16.3121 2.6194 131.7626 58.6411 31.0015 136.2857 42.3317 117.2248 251.2564 1.6379 18.4818 25.4290 33.6610 57.6600 40.2465 532.4720 78.2461 70.7792 70.9051 67.7003 7.1856 73.9593 144.1185 22.5660 17.6616 10.8948 0.5564 17.5128 4.9743 13.2000 24.7297 17.9709 20.6226 45.4581 12.6978 34.6890 16 8 8 8 8 8 7 6 6 6 6 6 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