Gaussian 09 GINC-KIMIK2034 CBGUSER 000266865 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 276.20149999999984 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,6,7,11,12,4,5,9,10,8,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,17.3,18.3,19.3,20.1,21.1,22.1/rA:38O1O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s1s4s5;s2s4;s3s5;s9;s10;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s4;s5;s6;s6;s7;s7;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5525.inp" -scrdir="/scratch/" chk=000266865.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000266865 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 16 16 16 12 12 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 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 4 4 5 5 5 5 6 6 6 7 7 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 8 9 10 6 8 9 23 7 8 10 24 7 25 26 27 28 11 12 13 15 14 16 17 29 18 30 19 31 20 32 21 33 22 34 21 35 22 36 37 38 1.2064 1.2095 1.2095 1.54 1.5246 1.533 1.1192 1.54 1.5245 1.533 1.1192 1.5412 1.1065 1.1056 1.1065 1.1056 1.492 1.492 1.4012 1.4045 1.4012 1.4044 1.3975 1.0961 1.3974 1.0961 1.3965 1.092 1.3965 1.092 1.3988 1.0893 1.3988 1.0893 1.3993 1.0889 1.3993 1.0889 1.0898 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 6 6 6 8 8 9 7 7 7 8 8 10 4 4 4 7 7 25 5 5 5 6 6 27 1 1 4 2 2 4 3 3 5 9 9 13 10 10 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 8 9 23 9 23 23 8 10 24 10 24 24 7 25 26 25 26 26 6 27 28 27 28 28 4 5 5 4 11 11 5 12 12 13 15 15 14 16 16 17 29 29 18 30 30 19 31 31 20 32 32 21 33 33 22 34 34 21 35 35 22 36 36 19 37 37 20 38 38 105.6158 111.9102 110.0268 111.4439 108.5813 109.1732 105.6199 111.9106 110.0258 111.4448 108.5753 109.1748 107.4278 111.4753 110.1126 110.5916 110.4856 106.7793 107.4279 111.4759 110.113 110.5908 110.4855 106.7791 124.6325 124.6339 110.7336 121.1341 122.2956 116.5212 121.139 122.3015 116.5105 121.9381 118.0543 119.9944 121.9272 118.0619 119.9977 119.8073 120.4071 119.774 119.8058 120.4049 119.7777 119.9739 119.6271 120.3977 119.9715 119.6307 120.3966 120.1584 119.7771 120.0643 120.158 119.7775 120.0643 119.948 119.967 120.0836 119.9486 119.9665 120.0836 120.1059 119.9622 119.9313 120.1062 119.962 119.9312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 8 8 8 9 9 9 23 23 23 6 6 9 9 23 23 6 6 8 8 23 23 8 8 8 10 10 10 24 24 24 7 7 10 10 24 24 7 7 8 8 24 24 4 4 4 25 25 25 26 26 26 2 2 4 4 3 3 5 5 9 9 15 15 9 9 13 13 10 10 16 16 10 10 14 14 11 11 29 29 12 12 30 30 11 11 31 31 12 12 32 32 13 13 33 33 14 14 34 34 15 15 35 35 16 16 36 36 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 7 25 26 7 25 26 7 25 26 1 5 1 5 1 5 2 11 2 11 2 11 6 27 28 6 27 28 6 27 28 1 4 1 4 1 4 3 12 3 12 3 12 5 27 28 5 27 28 5 27 28 13 15 13 15 14 16 14 16 17 29 17 29 19 31 19 31 18 30 18 30 20 32 20 32 21 33 21 33 22 34 22 34 21 35 21 35 22 36 22 36 19 37 19 37 20 38 20 38 17 37 17 37 18 38 18 38 -14.7611 -136.0682 105.6092 106.6767 -14.6304 -132.953 -131.764 106.9289 -11.3937 -174.3308 5.6669 63.93 -116.0723 -56.3548 123.6429 -30.0608 147.4467 87.954 -94.5386 -152.1102 25.3972 -14.7201 -136.0266 105.6505 106.7216 -14.5849 -132.9079 -131.7176 106.9759 -11.3471 -174.404 5.5983 63.8533 -116.1444 -56.43 123.5723 -30.1151 147.3956 87.9056 -94.5837 -152.1646 25.3461 18.5618 140.422 -101.5724 140.4216 -97.7183 20.2874 -101.5718 20.2883 138.2939 -141.6143 37.063 40.9097 -140.413 -141.4921 37.1828 41.0286 -140.2964 179.4576 0.7054 0.8054 -177.9468 179.9983 -0.4049 -1.2977 178.299 179.4535 0.6977 0.8036 -177.9522 -179.9986 -0.4024 -1.2972 178.299 0.1425 -179.7048 178.9027 -0.9446 0.1441 -179.7038 178.9078 -0.9401 0.8386 -179.5834 -178.7549 0.823 0.8397 -179.583 -178.7534 0.8239 -0.6025 179.6828 179.2444 -0.4703 -0.6024 179.6828 179.245 -0.4697 0.1093 179.8242 -179.4681 0.2467 0.108 179.8228 -179.4688 0.246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 228 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11480 LenP2D= 36722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 8.93D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00318 0.00389 0.00428 0.00546 0.00755 0.01328 0.01381 0.01820 0.01932 0.02045 0.02048 0.02080 0.02083 0.02100 0.02101 0.02101 0.02107 0.02109 0.02111 0.02114 0.02115 0.02116 0.02117 0.02120 0.02243 0.02714 0.02980 0.03487 0.03742 0.04445 0.04813 0.05085 0.05149 0.05897 0.05958 0.06164 0.06775 0.06953 0.07008 0.07425 0.10037 0.13569 0.14767 0.15871 0.15959 0.15993 0.15999 0.16000 0.16000 0.16000 0.16002 0.16004 0.16037 0.19081 0.20203 0.21997 0.22000 0.22016 0.22028 0.23195 0.23483 0.23637 0.24999 0.25000 0.25026 0.25456 0.25904 0.27168 0.27689 0.28303 0.28390 0.29353 0.30010 0.30933 0.31607 0.31749 0.32241 0.32973 0.33038 0.33085 0.33471 0.33766 0.33984 0.34421 0.34580 0.34601 0.34838 0.34847 0.34896 0.34898 0.34940 0.34948 0.39486 0.41549 0.41626 0.41790 0.42934 0.45249 0.45564 0.45568 0.45681 0.45859 0.45892 0.46139 0.47840 0.75813 0.98296 1.00204 RFO step: Lambda=-8.38787906D-08. 1 2 0.00055354 0.00000095 0.00000040 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.36827 2.39095 2.39096 2.92064 2.93591 2.94139 2.08786 2.92059 2.93586 2.94135 2.08786 2.93474 2.08185 2.08577 2.08186 2.08579 2.82968 2.82966 2.68646 2.69115 2.68647 2.69114 2.66691 2.06650 2.66692 2.06652 2.65913 2.06924 2.65910 2.06924 2.67202 2.06957 2.67202 2.06957 2.67779 2.06995 2.67779 2.06995 2.07093 2.07094 1.81654 1.95884 1.98492 1.92968 1.88412 1.88781 1.81660 1.95880 1.98485 1.92956 1.88431 1.88780 1.83064 1.94566 1.91745 1.94860 1.91248 1.90779 1.83069 1.94564 1.91744 1.94860 1.91245 1.90780 2.18917 2.18912 1.90490 2.08289 2.11617 2.08394 2.08282 2.11615 2.08405 2.14680 2.05520 2.08119 2.14695 2.05503 2.08120 2.09638 2.10263 2.08331 2.09633 2.10269 2.08331 2.10286 2.06284 2.11749 2.10290 2.06281 2.11748 2.09884 2.08984 2.09450 2.09887 2.08983 2.09447 2.09344 2.09480 2.09495 2.09339 2.09482 2.09497 2.09361 2.09474 2.09483 2.09362 2.09471 2.09485 -0.51048 -2.62203 1.54359 1.57668 -0.53487 -2.65244 -2.55629 1.61534 -0.50223 -2.94732 0.19566 1.22903 -1.91118 -0.83278 2.31020 -0.29932 2.82199 1.72045 -1.44142 -2.50318 0.61814 -0.51019 -2.62177 1.54386 1.57683 -0.53474 -2.65230 -2.55623 1.61538 -0.50218 -2.94504 0.19516 1.23139 -1.91159 -0.83046 2.30975 -0.30065 2.82171 1.71909 -1.44173 -2.50439 0.61797 0.64663 2.75624 -1.41082 2.75624 -1.41733 0.69879 -1.41082 0.69880 2.81492 -3.02106 0.12005 0.14121 -3.00087 -3.02128 0.11993 0.13992 -3.00205 -3.13794 0.04856 0.00415 -3.09254 3.13224 -0.00733 -0.00982 3.13380 -3.13781 0.04861 0.00417 -3.09260 3.13218 -0.00738 -0.00978 3.13385 0.00543 -3.13104 3.10262 -0.03385 0.00539 -3.13107 3.10266 -0.03381 0.00588 -3.13489 -3.13780 0.00461 0.00579 -3.13492 -3.13790 0.00457 -0.00944 3.13498 3.12701 -0.01175 -0.00945 3.13495 3.12700 -0.01179 0.00378 -3.14064 -3.13863 0.00013 0.00385 -3.14055 -3.13862 0.00017 0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 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0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00004 0.00000 -0.00005 0.00000 -0.00003 0.00003 -0.00003 -0.00001 0.00004 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00026 -0.00047 -0.00067 -0.00045 -0.00067 -0.00087 -0.00039 -0.00061 -0.00080 0.00108 -0.00033 0.00123 -0.00018 0.00119 -0.00022 -0.00014 0.00082 -0.00032 0.00064 -0.00023 0.00072 -0.00094 -0.00108 -0.00131 -0.00116 -0.00130 -0.00153 -0.00097 -0.00111 -0.00135 -0.00060 0.00081 -0.00043 0.00097 -0.00050 0.00091 0.00116 0.00080 0.00091 0.00054 0.00095 0.00059 0.00077 0.00087 0.00097 0.00094 0.00105 0.00115 0.00100 0.00111 0.00120 -0.00034 0.00002 -0.00131 -0.00095 -0.00082 -0.00050 -0.00045 -0.00013 0.00032 0.00026 -0.00004 -0.00010 -0.00033 -0.00020 0.00002 0.00015 0.00027 0.00022 -0.00005 -0.00010 -0.00029 -0.00017 0.00001 0.00013 0.00006 -0.00013 0.00012 -0.00007 0.00007 -0.00012 0.00011 -0.00007 0.00000 -0.00007 -0.00014 -0.00021 0.00000 -0.00007 -0.00012 -0.00020 -0.00004 -0.00003 0.00014 0.00015 -0.00005 -0.00003 0.00013 0.00015 0.00001 0.00000 0.00008 0.00007 0.00001 0.00000 0.00009 0.00007 0.00000 -0.00004 -0.00003 0.00003 0.00005 0.00004 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00003 0.00003 -0.00005 0.00003 -0.00005 -0.00005 -0.00006 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00003 -0.00001 0.00013 -0.00009 -0.00008 0.00002 0.00006 -0.00001 0.00001 0.00000 0.00004 0.00009 -0.00008 0.00014 -0.00019 0.00000 -0.00008 0.00008 -0.00002 0.00009 -0.00010 0.00002 0.00004 -0.00005 0.00001 0.00004 0.00000 -0.00002 0.00006 0.00001 -0.00008 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00051 0.00027 0.00026 0.00051 0.00027 0.00027 0.00035 0.00011 0.00011 0.00159 -0.00095 0.00159 -0.00095 0.00163 -0.00091 -0.00116 -0.00016 -0.00113 -0.00013 -0.00104 -0.00003 -0.00068 -0.00079 -0.00085 -0.00073 -0.00083 -0.00090 -0.00066 -0.00077 -0.00083 -0.00152 0.00102 -0.00149 0.00105 -0.00149 0.00104 0.00133 0.00043 0.00123 0.00033 0.00124 0.00034 0.00011 0.00021 0.00023 0.00033 0.00043 0.00044 0.00028 0.00038 0.00040 0.00001 0.00020 -0.00102 -0.00082 -0.00052 -0.00046 0.00040 0.00046 0.00017 0.00009 -0.00003 -0.00011 -0.00015 -0.00012 0.00004 0.00007 0.00006 0.00002 0.00000 -0.00004 -0.00006 -0.00004 0.00000 0.00002 0.00000 -0.00005 0.00008 0.00002 0.00000 -0.00004 0.00005 0.00000 -0.00002 -0.00004 -0.00005 -0.00007 -0.00001 -0.00004 -0.00003 -0.00005 0.00002 0.00000 0.00007 0.00005 -0.00001 0.00000 0.00004 0.00005 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00000 0.00004 0.00003 2.36826 2.39091 2.39092 2.92068 2.93596 2.94143 2.08787 2.92058 2.93584 2.94136 2.08786 2.93478 2.08188 2.08572 2.08189 2.08574 2.82963 2.82961 2.68645 2.69115 2.68645 2.69114 2.66690 2.06650 2.66692 2.06653 2.65911 2.06924 2.65909 2.06924 2.67201 2.06957 2.67201 2.06957 2.67779 2.06995 2.67778 2.06995 2.07093 2.07093 1.81658 1.95883 1.98488 1.92967 1.88425 1.88772 1.81651 1.95882 1.98491 1.92955 1.88431 1.88781 1.83068 1.94575 1.91737 1.94874 1.91228 1.90778 1.83061 1.94572 1.91742 1.94870 1.91235 1.90781 2.18920 2.18907 1.90491 2.08293 2.11617 2.08392 2.08288 2.11616 2.08397 2.14680 2.05519 2.08120 2.14692 2.05505 2.08121 2.09638 2.10263 2.08332 2.09632 2.10268 2.08332 2.10285 2.06284 2.11749 2.10289 2.06281 2.11748 2.09883 2.08984 2.09450 2.09886 2.08984 2.09447 2.09344 2.09480 2.09495 2.09340 2.09482 2.09497 2.09361 2.09475 2.09483 2.09362 2.09471 2.09485 -0.50997 -2.62176 1.54385 1.57719 -0.53460 -2.65218 -2.55594 1.61545 -0.50212 -2.94574 0.19470 1.23062 -1.91213 -0.83115 2.30928 -0.30049 2.82184 1.71931 -1.44155 -2.50422 0.61810 -0.51087 -2.62255 1.54301 1.57611 -0.53558 -2.65320 -2.55689 1.61461 -0.50302 -2.94656 0.19618 1.22990 -1.91054 -0.83195 2.31079 -0.29932 2.82214 1.72032 -1.44140 -2.50315 0.61831 0.64674 2.75646 -1.41059 2.75656 -1.41690 0.69923 -1.41054 0.69918 2.81531 -3.02105 0.12026 0.14019 -3.00169 -3.02180 0.11947 0.14031 -3.00159 -3.13777 0.04865 0.00411 -3.09265 3.13209 -0.00745 -0.00978 3.13387 -3.13774 0.04863 0.00417 -3.09264 3.13212 -0.00743 -0.00977 3.13387 0.00543 -3.13109 3.10270 -0.03383 0.00540 -3.13112 3.10270 -0.03381 0.00586 -3.13494 -3.13785 0.00454 0.00578 -3.13496 -3.13792 0.00452 -0.00942 3.13498 3.12709 -0.01170 -0.00946 3.13495 3.12704 -0.01174 0.00377 -3.14064 -3.13862 0.00016 0.00386 -3.14055 -3.13858 0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000008 0.003379 0.000554 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.345811e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 4 4 5 5 5 5 6 6 6 7 7 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 8 9 10 6 8 9 23 7 8 10 24 7 25 26 27 28 11 12 13 15 14 16 17 29 18 30 19 31 20 32 21 33 22 34 21 35 22 36 37 38 1.2532 1.2652 1.2652 1.5455 1.5536 1.5565 1.1048 1.5455 1.5536 1.5565 1.1048 1.553 1.1017 1.1037 1.1017 1.1038 1.4974 1.4974 1.4216 1.4241 1.4216 1.4241 1.4113 1.0935 1.4113 1.0936 1.4071 1.095 1.4071 1.095 1.414 1.0952 1.414 1.0952 1.417 1.0954 1.417 1.0954 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 6 6 6 8 8 9 7 7 7 8 8 10 4 4 4 7 7 25 5 5 5 6 6 27 1 1 4 2 2 4 3 3 5 9 9 13 10 10 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 8 9 23 9 23 23 8 10 24 10 24 24 7 25 26 25 26 26 6 27 28 27 28 28 4 5 5 4 11 11 5 12 12 13 15 15 14 16 16 17 29 29 18 30 30 19 31 31 20 32 32 21 33 33 22 34 34 21 35 35 22 36 36 19 37 37 20 38 38 104.08 112.2335 113.7274 110.5624 107.9523 108.1636 104.0834 112.231 113.7237 110.5555 107.9628 108.1631 104.888 111.4782 109.8618 111.6464 109.5769 109.3081 104.8908 111.4769 109.8611 111.6468 109.5752 109.3087 125.43 125.4273 109.1427 119.3408 121.2479 119.4008 119.3367 121.2466 119.4073 123.0023 117.7542 119.2434 123.0113 117.7446 119.2441 120.1138 120.472 119.3648 120.1107 120.4751 119.365 120.4848 118.1918 121.3234 120.4873 118.1901 121.3226 120.2544 119.739 120.0059 120.2563 119.7387 120.0043 119.9452 120.0231 120.0317 119.9427 120.0245 120.0328 119.9548 120.02 120.025 119.9555 120.0182 120.0261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 8 8 8 9 9 9 23 23 23 6 6 9 9 23 23 6 6 8 8 23 23 8 8 8 10 10 10 24 24 24 7 7 10 10 24 24 7 7 8 8 24 24 4 4 4 25 25 25 26 26 26 2 2 4 4 3 3 5 5 9 9 15 15 9 9 13 13 10 10 16 16 10 10 14 14 11 11 29 29 12 12 30 30 11 11 31 31 12 12 32 32 13 13 33 33 14 14 34 34 15 15 35 35 16 16 36 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 7 25 26 7 25 26 7 25 26 1 5 1 5 1 5 2 11 2 11 2 11 6 27 28 6 27 28 6 27 28 1 4 1 4 1 4 3 12 3 12 3 12 5 27 28 5 27 28 5 27 28 13 15 13 15 14 16 14 16 17 29 17 29 19 31 19 31 18 30 18 30 20 32 20 32 21 33 21 33 22 34 22 34 21 35 21 35 22 36 22 36 19 37 19 37 20 38 20 38 17 37 17 37 18 38 18 -29.2483 -150.2311 88.4411 90.3369 -30.6459 -151.9738 -146.4649 92.5523 -28.7755 -168.8692 11.2102 70.4182 -109.5024 -47.715 132.3644 -17.1499 161.6883 98.5745 -82.5873 -143.4215 35.4167 -29.232 -150.2163 88.4566 90.3457 -30.6386 -151.9658 -146.4614 92.5542 -28.7729 -168.7385 11.182 70.5534 -109.5261 -47.5817 132.3389 -17.226 161.6721 98.4967 -82.6052 -143.4908 35.4073 37.0489 157.9212 -80.8341 157.9207 -81.207 40.0378 -80.8343 40.038 161.2828 -173.0939 6.8784 8.0908 -171.9369 -173.1068 6.8716 8.0168 -172.0049 -179.7905 2.7822 0.2376 -177.1897 179.4639 -0.42 -0.5627 179.5534 -179.7832 2.7851 0.2388 -177.193 179.4606 -0.4229 -0.5602 179.5563 0.3111 -179.3954 177.7669 -1.9396 0.3088 -179.3973 177.7691 -1.937 0.337 -179.6162 -179.7828 0.2639 0.332 -179.6179 -179.7883 0.2619 -0.5411 179.621 179.1646 -0.6732 -0.5413 179.6192 179.164 -0.6755 0.2164 -179.9457 -179.8303 0.0075 0.2204 -179.9402 -179.8298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,6,7,11,12,4,5,9,10,8,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,17.3,18.3,19.3,20.1,21.1,22.1/rA:38O1O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s1s4s5;s2s4;s3s5;s9;s10;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s4;s5;s6;s6;s7;s7;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.875216 0.000000 3.873973 5.862961 0.000000 2.422875 2.393846 3.876993 0.000000 2.422882 3.876224 2.393887 2.508816 0.000000 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0.81412 0.75547 0.51738 0.94328 0.89059 0.78965 0.14550 0.00204 0.19687 1.17438 0.81412 0.75548 0.51736 0.94336 0.88934 0.79080 0.14549 0.00412 0.19482 1.17441 0.81411 0.75859 0.52142 0.93422 0.90056 0.77824 0.07207 0.08590 0.18839 1.17441 0.81411 0.75858 0.52142 0.93430 0.89914 0.77959 0.07192 0.08739 0.18705 0.50224 0.20571 0.50223 0.20571 0.51091 0.23696 0.51393 0.24046 0.51092 0.23695 0.51393 0.24043 0.50838 0.19651 0.50837 0.19649 0.51469 0.22313 0.51471 0.22318 0.51838 0.24502 0.51838 0.24503 0.51855 0.24480 0.51856 0.24480 0.51840 0.24551 0.51840 0.24551 0.0027 0.9784 0.0083 0.9784 -102.2464 -121.7650 -137.4967 0.0623 -9.0804 0.0857 18.2563 -1.2623 -16.9940 0.0623 -9.0804 0.0857 -0.0110 147.1487 0.2594 0.0100 84.8086 0.4722 0.0352 58.3328 -0.0523 -2.1637 -8022.4490 -1866.7521 -557.6655 1.0012 -168.8690 2.3893 -2.8544 -354.2803 -4.1726 -1780.5771 -1828.1634 -444.1592 0.3741 -184.4027 -0.4033 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,6,7,11,12,4,5,9,10,8,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,17.3,18.3,19.3,20.1,21.1,22.1/rA:38O1O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s1s4s5;s2s4;s3s5;s9;s10;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s4;s5;s6;s6;s7;s7;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.138438 0.000000 4.138761 5.734483 0.000000 2.498350 2.439990 3.882192 0.000000 2.498297 3.882798 2.439923 2.531870 0.000000 3.653647 2.805784 3.234221 1.545538 2.456417 0.000000 3.653456 3.234608 2.805829 2.456394 1.545509 1.552999 0.000000 1.253234 3.349772 3.348938 1.553617 1.553591 2.443504 2.443517 0.000000 3.187473 1.265236 5.312112 1.556515 3.537934 2.575256 3.282157 2.556395 0.000000 3.188308 5.312633 1.265240 3.538061 1.556494 3.282232 2.575176 2.556251 4.841943 0.000000 3.485476 2.410108 6.448312 2.636919 4.666321 3.945370 4.698662 3.373182 1.497403 5.884478 0.000000 3.486706 6.449092 2.410087 4.666645 2.636979 4.698822 3.945300 3.373290 5.884652 1.497393 6.716470 0.000000 3.164857 3.704793 6.534709 3.045542 4.978801 4.548304 5.348535 3.469600 2.565566 5.938637 1.421615 6.556968 0.000000 3.166943 6.536142 3.704862 4.979987 3.045766 5.349210 4.548299 3.470695 5.939564 2.565667 6.557899 1.421616 6.321683 0.000000 4.769795 2.826034 7.745914 3.919834 5.842085 5.037510 5.722211 4.674916 2.501267 7.169136 1.424097 8.006273 2.455011 7.761888 0.000000 4.770690 7.746374 2.825787 5.841840 3.919846 5.721949 5.037414 4.674502 7.168892 2.501126 8.005760 1.424090 7.760379 2.455015 9.334198 0.000000 4.289216 4.863126 7.869879 4.454716 6.318856 5.946942 6.746744 4.798162 3.848123 7.240087 2.454758 7.722575 1.411266 7.348147 2.825465 8.895357 0.000000 4.291331 7.871472 4.863089 6.320049 4.454977 6.747387 5.946960 4.799222 7.241126 3.848165 7.723676 2.454728 7.348270 1.411274 8.897121 2.825415 8.228081 0.000000 5.579583 4.232354 8.898077 5.090314 7.018062 6.325893 7.044814 5.729533 3.805106 8.277296 2.457912 8.984375 2.832608 8.618369 1.407149 10.295095 2.451158 9.636792 0.000000 5.580786 8.898834 4.232100 7.018081 5.090438 7.044701 6.325853 5.729421 8.277320 3.805011 8.984171 2.457926 8.617094 2.832664 10.295470 1.407137 9.635232 2.451163 11.159973 0.000000 5.382727 5.077214 8.954784 5.307927 7.224669 6.711756 7.487780 5.782610 4.333239 8.310728 2.836955 8.861716 2.449860 8.437402 2.445136 10.101137 1.413973 9.336881 1.417025 10.863171 0.000000 5.384412 8.956025 5.077050 7.225305 5.308133 7.488058 6.711745 5.783097 8.311302 4.333202 8.862215 2.836937 8.436847 2.449889 10.102289 2.445092 9.336113 1.413972 10.864036 1.417023 10.517646 0.000000 2.751567 3.245468 4.204349 1.104846 3.333939 2.232395 3.393272 2.166230 2.171543 4.003718 2.742331 5.028660 2.730246 5.386059 4.092639 6.074073 4.059787 6.642164 5.073874 7.211345 5.061821 7.460925 0.000000 2.751005 4.205060 3.245671 3.333889 1.104846 3.393248 2.232324 2.166345 4.003459 2.171518 5.028165 2.742378 5.384475 2.730017 6.074358 4.092982 6.640580 4.059788 7.211330 5.074308 7.460086 5.062090 4.205346 0.000000 4.554582 2.508586 4.189218 2.202092 3.415726 1.101667 2.210812 3.379073 2.650679 4.326774 4.038234 5.763736 4.878726 6.391325 4.894210 6.774014 6.218657 7.797473 6.227580 8.111743 6.795586 8.562440 2.809825 4.228034 0.000000 4.043659 3.856971 2.727113 2.183138 2.863540 1.103743 2.186036 2.923435 3.477298 3.148159 4.699190 4.574955 5.068716 5.452701 5.876837 5.376953 6.440741 6.799609 7.090272 6.738179 7.333340 7.356622 2.419460 3.929898 1.798896 0.000000 4.554589 4.189522 2.508949 3.415722 2.202054 2.210821 1.101671 3.379013 4.326734 2.650527 5.763625 4.038002 6.390750 4.878334 6.774279 4.894084 7.796906 6.218249 8.111876 6.227402 8.562211 6.795264 4.228098 2.809755 2.715390 2.434070 0.000000 4.042997 2.727616 3.857118 2.863490 2.183109 2.186021 1.103753 2.923593 3.148010 3.477203 4.574742 4.699095 5.451909 5.068538 5.377316 5.876866 6.798908 6.440649 6.738410 7.090360 7.356377 7.333351 3.929872 2.419350 2.434036 3.076973 1.798913 0.000000 2.459762 4.060366 5.743772 2.689808 4.427639 4.204794 4.985552 2.876958 2.809786 5.167550 2.189419 5.709155 1.093544 5.547325 3.451194 6.835932 2.168194 6.553587 3.925523 7.675721 3.435338 7.554064 2.193959 4.927854 4.747205 4.550512 5.967085 5.292067 0.000000 2.462479 5.745605 4.060606 4.429529 2.690109 4.986673 4.204851 2.878917 5.169047 2.810021 5.710791 2.189462 5.548128 1.093555 6.838103 3.451227 6.554310 2.168212 7.677717 3.925590 7.555421 3.435371 4.930304 2.193184 5.968061 5.293376 4.746781 4.550210 4.894430 0.000000 5.337561 2.463214 7.943440 4.207492 5.986495 5.051770 5.635426 5.043043 2.663170 7.408219 2.168050 8.347378 3.436887 8.158267 1.094995 9.695549 3.920181 9.351615 2.186579 10.716280 3.447043 10.564515 4.576345 6.169299 4.721705 5.985256 6.635108 5.118984 4.344144 7.223395 0.000000 5.338004 7.943424 2.462802 5.985662 4.207363 5.634734 5.051587 5.042107 7.407483 2.662922 8.346298 2.168024 8.156244 3.436877 9.694914 1.094994 9.349305 3.920130 10.715236 2.186558 10.562736 3.447003 6.168248 4.576727 6.634449 5.118075 4.721680 5.985289 7.220816 4.344164 10.014468 0.000000 4.579491 5.832508 8.184543 5.088150 6.815002 6.599987 7.400095 5.268055 4.735285 7.555824 3.445610 7.884086 2.173577 7.469562 3.920587 8.959996 1.095170 8.213393 3.443822 9.590062 2.178884 9.251731 4.550076 7.150578 6.979359 6.965157 8.418131 7.563968 2.490974 6.760511 5.015270 9.441138 0.000000 4.581898 8.186522 5.832529 6.816644 5.088480 7.401013 6.600058 5.269556 7.557319 4.735377 7.885806 3.445587 7.470362 2.173580 8.962447 3.920536 8.214156 1.095169 9.592413 3.443813 9.253315 2.178865 7.152741 4.549965 8.418969 7.564971 6.978908 6.965047 6.760417 2.490985 9.444078 5.015218 8.165080 0.000000 6.603811 4.883533 9.879274 6.054449 7.939507 7.197751 7.879207 6.721773 4.673843 9.256960 3.450113 9.981470 3.927978 9.584791 2.173094 11.314113 3.443736 10.593550 1.095373 12.178509 2.182076 11.851898 6.092903 8.076362 6.992260 8.005664 8.932002 7.469718 5.020849 8.611728 2.524506 11.739369 4.348976 10.504325 0.000000 6.604822 9.879839 4.883205 7.939230 6.054541 7.878879 7.197694 6.721411 9.256747 4.673709 9.980964 3.450127 9.583185 3.928033 11.314170 2.173097 10.591600 3.443745 12.178144 1.095371 11.850629 2.182086 8.075959 6.093437 8.931663 7.469195 6.992137 8.005804 8.609446 5.020915 11.740131 2.524503 10.501554 4.348968 13.208631 0.000000 6.307879 6.148652 9.970279 6.377829 8.262224 7.793521 8.573769 6.802461 5.429016 9.310483 3.932841 9.785577 3.441859 9.295333 3.437717 11.000170 2.179631 10.106436 2.182432 11.693328 1.095890 11.284574 6.075602 8.468195 7.875295 8.385571 9.649348 8.441275 4.337438 8.418211 4.355668 11.492139 2.509958 9.950636 2.513594 12.669717 0.000000 6.309610 9.971623 6.148480 8.262929 6.378052 8.574077 7.793518 6.803016 9.311150 5.428980 9.786203 3.932824 9.294893 3.441872 11.001488 3.437692 10.105783 2.179612 11.694379 2.182445 11.284727 1.095893 8.469120 6.075888 9.649609 8.441539 7.874953 8.385594 8.416961 4.337445 11.494096 4.355654 9.949132 2.509900 12.671202 2.513631 11.994741 0.000000 0.5798243 0.1411270 0.1210922 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= 243 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11519 LenP2D= 36721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 9.83D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -957.633097437589 -957.758160289791 -0.125062852202 -957.889846490863 -0.131686201072 -957.107967687621 0.781878803242 -957.953726816067 -0.845759128445 -958.010435197487 -0.056708381420 -958.022692916715 -0.012257719228 -958.024382017168 -0.001689100453 -958.024427742096 -0.000045724928 -958.024431056675 -0.000003314580 -958.024246584684 0.000184471992 -958.024247206911 -0.000000622227 -958.024247106828 0.000000100083 -958.024247361205 -0.000000254377 -958.024247376421 -0.000000015216 -958.024247377223 -0.000000000802 -958.024247377444 -0.000000000221 -958.024247377456 -0.000000000012 -958.024247377 18 9.544875670268e+02 -5.524946003357e+03 1.966466857965e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05507958e-03 3.84931096e-01 3.25379466e-03 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 8 8 8 6 6 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 1 1 1 -0.000013557 0.077166094 0.000361872 0.002757485 -0.044459302 0.062835658 -0.002786296 -0.043771555 -0.063317566 0.002406742 -0.011636826 -0.019373998 -0.002390092 -0.011817696 0.019256865 0.006653369 -0.010062280 -0.005339261 -0.006632944 -0.010144102 0.005225668 0.000014474 -0.057117345 -0.000273109 0.002478770 0.041727594 -0.054058964 -0.002456645 0.041140563 0.054537596 -0.003358448 -0.005624232 0.004290492 0.003353693 -0.005570153 -0.004365021 -0.011774124 0.005397548 -0.008785925 0.011786837 0.005321038 0.008817307 0.004797738 -0.007441652 0.006831191 -0.004804111 -0.007367980 -0.006893556 -0.002538019 0.008382106 -0.003234616 0.002535548 0.008350601 0.003308309 0.008837661 -0.003621066 0.002932100 -0.008846770 -0.003597621 -0.002949038 0.008487016 0.007987664 -0.002569723 -0.008487721 0.007947118 0.002664416 -0.001820041 0.002631470 0.009665693 0.001805351 0.002732057 -0.009644732 -0.000828567 0.002362103 -0.000538158 -0.001001665 0.002403027 0.000369369 0.000825340 0.002355635 0.000561635 0.000999422 0.002408448 -0.000347970 0.000850392 -0.001078990 0.000096978 -0.000847151 -0.001079773 -0.000100639 -0.000542815 -0.002247649 0.000984709 0.000539840 -0.002246258 -0.001014280 -0.000938450 0.003776143 -0.001470734 0.000938649 0.003763140 0.001505586 0.004307437 -0.001115065 0.000720134 -0.004307891 -0.001110840 -0.000721903 0.003129204 0.002634879 -0.000971579 -0.003129660 0.002623156 0.001005194 0.077166094 0.017190596 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -958.050732492783 -958.050803298474 -0.000070805691 -958.050802042503 0.000001255971 -958.050803799376 -0.000001756874 -958.050803904436 -0.000000105060 -958.050803943019 -0.000000038583 -958.050803945405 -0.000000002386 -958.050803945575 -0.000000000170 -958.050803945684 -0.000000000109 -958.050803945651 0.000000000033 -958.050803946 10 9.532628186946e+02 -5.503549135856e+03 1.956663680825e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 -18.782020 -18.765524 -18.765511 -10.013057 -10.001897 -10.001891 -9.929962 -9.929949 -9.929283 -9.929267 -9.924827 -9.924811 -9.921885 -9.921843 -9.920048 -9.920035 -9.919927 -9.919905 -9.919151 -9.919146 -9.898846 -9.898767 -0.979976 -0.961261 -0.961029 -0.791590 -0.791453 -0.776415 -0.715082 -0.703795 -0.689990 -0.688814 -0.680045 -0.637463 -0.586672 -0.585802 -0.559969 -0.559943 -0.535990 -0.527911 -0.496817 -0.486077 -0.483104 -0.460013 -0.444918 -0.430205 -0.425158 -0.416236 -0.411464 -0.410787 -0.404217 -0.399568 -0.386628 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15.955496 15.955387 15.955394 15.954571 15.954585 15.957642 15.956485 2.638491 2.621843 2.632491 1.522014 1.510848 1.461603 1.594720 1.625382 1.604554 1.620195 1.589579 1.570850 1.579663 1.656079 1.456440 1.447091 1.439323 1.555926 1.401757 1.205689 1.117244 1.391572 1.270894 1.509975 1.580911 1.436433 1.287811 1.611026 1.361964 1.344665 1.194775 1.204898 1.727261 1.945773 1.589386 1.439756 1.370759 1.666531 1.777826 1.305616 1.355310 1.434439 1.495688 1.469220 1.391402 1.498400 1.380256 1.323221 1.240526 1.268660 1.260343 1.238311 2.290789 2.301367 2.315482 1.883303 1.796703 1.948909 1.391260 1.412873 1.701140 1.787940 1.353042 1.375728 1.247358 1.626083 1.561948 1.189659 1.309792 1.349403 1.143801 1.143112 1.226990 1.199677 1.605057 1.479536 1.369799 1.339309 1.508948 1.337016 1.576915 1.717953 1.311590 1.445672 1.114588 1.258010 1.277183 1.522132 1.146160 1.268398 1.402733 1.465661 1.604797 1.410907 1.399012 1.305726 1.307487 1.451241 1.527334 1.425953 1.690205 1.486246 1.820633 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57.405756 57.405775 57.404853 57.402044 57.401358 57.409808 57.390896 57.396054 57.395510 57.383700 57.392883 57.385645 57.380787 57.380582 105.844571 105.843561 105.840949 9.532628186946D+02 PT5101.100S Sat Mar 3 10:43:15 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O C C 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 H H H -0.171898 -0.146046 -0.145927 -0.331045 -0.330882 -0.491464 -0.491490 0.158485 0.060267 0.059952 0.327949 0.328114 -0.368988 -0.369126 -0.388488 -0.388585 -0.254671 -0.254576 -0.229278 -0.229259 -0.227914 -0.227927 0.292050 0.292055 0.252123 0.245608 0.252127 0.245636 0.295110 0.295136 0.262176 0.262117 0.236597 0.236592 0.236649 0.236643 0.236093 0.236087 0.00000 -10.00189 -9.92996 -9.92995 -9.92928 -9.92927 -9.92483 -9.92481 -9.92188 -9.92184 -9.92005 -9.92003 -9.91993 -9.91990 -9.91915 -9.91915 -9.89885 -9.89877 -0.97998 -0.96126 -0.96103 -0.79159 -0.79145 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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 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0.81410 0.75429 0.53408 0.88281 0.89747 0.82783 0.01567 0.16768 0.19112 1.17440 0.81410 0.75429 0.53405 0.88273 0.89577 0.82961 0.01574 0.16797 0.19071 1.17441 0.81414 0.75483 0.53405 0.90763 0.87439 0.82523 0.15811 0.01588 0.17083 1.17441 0.81414 0.75483 0.53406 0.90753 0.87303 0.82669 0.15809 0.01846 0.16827 1.17445 0.81413 0.75999 0.53401 0.89530 0.88840 0.80648 0.10347 0.12037 0.12516 1.17445 0.81413 0.75999 0.53401 0.89523 0.88675 0.80819 0.10367 0.12249 0.12284 0.50906 0.21176 0.50907 0.21184 0.51109 0.23674 0.51205 0.23249 0.51110 0.23677 0.51205 0.23250 0.51334 0.22247 0.51335 0.22255 0.51037 0.21376 0.51036 0.21374 0.51526 0.25116 0.51525 0.25116 0.51522 0.25061 0.51522 0.25060 0.51524 0.25058 0.51524 0.25058 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O C C 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 H H H -0.178982 -0.204652 -0.204678 -0.324666 -0.324557 -0.500540 -0.500541 0.140356 0.115298 0.115273 0.295847 0.295943 -0.321710 -0.321865 -0.358326 -0.358274 -0.259452 -0.259368 -0.229494 -0.229513 -0.221751 -0.221753 0.279173 0.279089 0.252164 0.255469 0.252134 0.255456 0.264195 0.264101 0.275870 0.275894 0.233583 0.233582 0.234166 0.234176 0.234174 0.234179 0.00000 -1.12521658e-03 1.11340912e+00 5.93298408e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0029 2.8300 0.0151 2.8300 -105.0250 -129.4844 -127.9464 0.0203 -3.5858 -0.0044 15.7936 -8.6658 -7.1278 0.0203 -3.5858 -0.0044 -0.0587 187.3722 0.2613 -0.0340 140.4754 0.5509 -0.0326 58.2380 0.1525 3.1895 -7995.2004 -2170.3386 -545.3575 -1.0077 103.5407 2.9646 -3.8239 -259.0068 -4.3985 -1799.1701 -1644.6038 -471.4287 -0.5043 -194.4475 -0.8476 0 -958.0508039 3.887E-9 2.158E-5 11.7421667,-6.4428463,-5.2993204,0.0150815,-2.6659902,-0.0032509 C01 [X(C19H16O3)] -0.0011252 1.1134091 0.005933 @ -0.000042417 0.000028922 -0.000045627 -0.000017555 0.000029643 -0.000010253 -0.000004387 0.000003239 0.000028902 -0.000065235 0.000020028 -0.000044480 -0.000027534 0.000008160 -0.000017859 0.000031026 -0.000007127 -0.000011429 -0.000019430 -0.000003915 0.000016139 0.000065530 -0.000041046 0.000143422 0.000057508 -0.000029741 -0.000006623 0.000008774 0.000017251 -0.000057221 -0.000024906 0.000004628 0.000011951 0.000006330 -0.000012877 0.000009982 0.000001857 -0.000003008 -0.000001964 0.000000774 -0.000004649 -0.000006815 0.000007048 0.000003016 -0.000000818 -0.000008060 0.000003658 0.000003867 0.000004275 -0.000002167 0.000000220 -0.000002041 0.000002459 -0.000001228 -0.000001878 -0.000003377 -0.000002735 0.000003438 -0.000001979 0.000000469 -0.000003097 -0.000000604 -0.000001007 0.000003035 -0.000001571 0.000002492 0.000016988 -0.000006397 -0.000002132 0.000006773 0.000003268 -0.000004056 -0.000001148 -0.000004096 -0.000003353 -0.000004226 0.000005855 0.000009199 -0.000000178 -0.000002834 0.000000843 0.000002026 0.000003306 -0.000009951 -0.000001324 -0.000004797 0.000000198 0.000005874 -0.000001629 0.000001519 0.000000050 0.000000250 -0.000000398 0.000000820 0.000000201 0.000000801 0.000000488 -0.000001833 -0.000000893 -0.000000205 -0.000000507 -0.000000396 -0.000001406 0.000000545 -0.000001336 0.000001600 0.000001303 0.000000916 0.000000035 -0.000001111 -0.000001088 0.000000778 -0.000000469 0.000000742 276.20149999999984 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,6,7,11,12,4,5,9,10,8,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,17.3,18.3,19.3,20.1,21.1,22.1/rA:38O1O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s1s4s5;s2s4;s3s5;s9;s10;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s4;s5;s6;s6;s7;s7;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000266865 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C19H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.20149999999984 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,6,7,11,12,4,5,9,10,8,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,17.3,18.3,19.3,20.1,21.1,22.1/rA:38O1O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s1s4s5;s2s4;s3s5;s9;s10;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s4;s5;s6;s6;s7;s7;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32453.inp" -scrdir="/scratch/" chk=000266865-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 000266865 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 16 16 16 12 12 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 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000142 0.000038 0.016563 0.005608 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.825109e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1635.5717990452 252 592 252 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,6,7,11,12,4,5,9,10,8,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,17.3,18.3,19.3,20.1,21.1,22.1/rA:38O1O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s1s4s5;s2s4;s3s5;s9;s10;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s4;s5;s6;s6;s7;s7;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.138439 0.000000 4.138761 5.734483 0.000000 2.498350 2.439991 3.882192 0.000000 2.498297 3.882798 2.439923 2.531870 0.000000 3.653648 2.805783 3.234221 1.545538 2.456417 0.000000 3.653457 3.234608 2.805830 2.456395 1.545509 1.552999 0.000000 1.253234 3.349772 3.348937 1.553617 1.553590 2.443504 2.443516 0.000000 3.187474 1.265237 5.312111 1.556515 3.537933 2.575254 3.282157 2.556395 0.000000 3.188308 5.312633 1.265240 3.538062 1.556494 3.282233 2.575176 2.556251 4.841943 0.000000 3.485476 2.410108 6.448312 2.636919 4.666320 3.945370 4.698662 3.373182 1.497403 5.884478 0.000000 3.486706 6.449092 2.410087 4.666645 2.636979 4.698822 3.945300 3.373290 5.884651 1.497392 6.716470 0.000000 3.164857 3.704794 6.534708 3.045542 4.978801 4.548304 5.348535 3.469601 2.565567 5.938637 1.421615 6.556968 0.000000 3.166944 6.536142 3.704862 4.979988 3.045765 5.349210 4.548299 3.470695 5.939564 2.565666 6.557899 1.421616 6.321683 0.000000 4.769795 2.826035 7.745914 3.919835 5.842085 5.037510 5.722211 4.674916 2.501268 7.169137 1.424097 8.006273 2.455011 7.761888 0.000000 4.770689 7.746374 2.825787 5.841840 3.919846 5.721949 5.037414 4.674502 7.168892 2.501126 8.005760 1.424090 7.760380 2.455015 9.334199 0.000000 4.289217 4.863127 7.869879 4.454716 6.318856 5.946943 6.746745 4.798163 3.848124 7.240088 2.454758 7.722576 1.411267 7.348147 2.825465 8.895357 0.000000 4.291331 7.871473 4.863089 6.320049 4.454978 6.747387 5.946961 4.799222 7.241127 3.848165 7.723675 2.454729 7.348270 1.411275 8.897121 2.825415 8.228081 0.000000 5.579584 4.232354 8.898077 5.090314 7.018062 6.325893 7.044814 5.729534 3.805107 8.277297 2.457912 8.984375 2.832608 8.618370 1.407149 10.295096 2.451158 9.636793 0.000000 5.580785 8.898834 4.232100 7.018081 5.090438 7.044702 6.325853 5.729421 8.277320 3.805010 8.984170 2.457926 8.617093 2.832663 10.295470 1.407137 9.635232 2.451163 11.159973 0.000000 5.382727 5.077214 8.954784 5.307926 7.224669 6.711755 7.487780 5.782610 4.333240 8.310728 2.836955 8.861716 2.449859 8.437403 2.445136 10.101137 1.413973 9.336881 1.417024 10.863170 0.000000 5.384411 8.956025 5.077050 7.225304 5.308133 7.488057 6.711745 5.783097 8.311302 4.333201 8.862215 2.836937 8.436847 2.449889 10.102289 2.445092 9.336113 1.413971 10.864036 1.417022 10.517646 0.000000 2.751566 3.245469 4.204348 1.104846 3.333938 2.232395 3.393272 2.166230 2.171542 4.003718 2.742331 5.028659 2.730246 5.386059 4.092639 6.074073 4.059788 6.642164 5.073874 7.211345 5.061821 7.460925 0.000000 2.751005 4.205059 3.245672 3.333890 1.104846 3.393248 2.232324 2.166345 4.003459 2.171518 5.028164 2.742378 5.384475 2.730017 6.074358 4.092983 6.640580 4.059788 7.211330 5.074308 7.460085 5.062090 4.205346 0.000000 4.554582 2.508586 4.189219 2.202093 3.415726 1.101667 2.210813 3.379074 2.650678 4.326775 4.038235 5.763737 4.878726 6.391326 4.894210 6.774015 6.218657 7.797474 6.227581 8.111744 6.795586 8.562441 2.809825 4.228034 0.000000 4.043659 3.856971 2.727113 2.183138 2.863540 1.103744 2.186036 2.923435 3.477298 3.148160 4.699190 4.574955 5.068716 5.452701 5.876837 5.376953 6.440742 6.799610 7.090273 6.738179 7.333340 7.356621 2.419460 3.929898 1.798897 0.000000 4.554589 4.189522 2.508949 3.415723 2.202054 2.210820 1.101671 3.379012 4.326733 2.650527 5.763625 4.038001 6.390750 4.878334 6.774279 4.894084 7.796907 6.218249 8.111877 6.227402 8.562210 6.795263 4.228098 2.809755 2.715390 2.434069 0.000000 4.042997 2.727616 3.857118 2.863490 2.183110 2.186021 1.103753 2.923592 3.148010 3.477204 4.574742 4.699095 5.451909 5.068538 5.377315 5.876867 6.798908 6.440649 6.738410 7.090360 7.356376 7.333351 3.929872 2.419349 2.434037 3.076973 1.798914 0.000000 2.459762 4.060366 5.743772 2.689807 4.427639 4.204794 4.985552 2.876958 2.809785 5.167550 2.189418 5.709156 1.093544 5.547326 3.451193 6.835932 2.168194 6.553588 3.925522 7.675721 3.435338 7.554064 2.193959 4.927854 4.747205 4.550512 5.967085 5.292066 0.000000 2.462478 5.745605 4.060605 4.429528 2.690108 4.986672 4.204850 2.878916 5.169047 2.810020 5.710790 2.189463 5.548128 1.093556 6.838103 3.451227 6.554310 2.168213 7.677717 3.925590 7.555420 3.435372 4.930303 2.193184 5.968061 5.293375 4.746780 4.550210 4.894430 0.000000 5.337562 2.463214 7.943441 4.207493 5.986495 5.051771 5.635426 5.043044 2.663171 7.408220 2.168051 8.347379 3.436888 8.158267 1.094995 9.695550 3.920182 9.351615 2.186579 10.716280 3.447043 10.564516 4.576345 6.169299 4.721705 5.985257 6.635109 5.118984 4.344143 7.223395 0.000000 5.338003 7.943424 2.462802 5.985662 4.207363 5.634734 5.051587 5.042106 7.407482 2.662922 8.346297 2.168024 8.156244 3.436876 9.694914 1.094994 9.349305 3.920131 10.715236 2.186559 10.562736 3.447003 6.168248 4.576727 6.634449 5.118074 4.721680 5.985289 7.220816 4.344163 10.014468 0.000000 4.579491 5.832509 8.184543 5.088149 6.815002 6.599987 7.400095 5.268056 4.735286 7.555824 3.445610 7.884086 2.173577 7.469562 3.920587 8.959996 1.095171 8.213393 3.443822 9.590061 2.178885 9.251731 4.550076 7.150578 6.979360 6.965157 8.418131 7.563968 2.490974 6.760511 5.015271 9.441137 0.000000 4.581897 8.186521 5.832529 6.816643 5.088479 7.401012 6.600057 5.269555 7.557318 4.735376 7.885806 3.445587 7.470362 2.173580 8.962447 3.920536 8.214156 1.095169 9.592413 3.443812 9.253314 2.178865 7.152740 4.549964 8.418969 7.564971 6.978908 6.965046 6.760417 2.490985 9.444077 5.015218 8.165080 0.000000 6.603811 4.883533 9.879273 6.054448 7.939506 7.197751 7.879207 6.721773 4.673843 9.256960 3.450112 9.981470 3.927978 9.584791 2.173093 11.314113 3.443735 10.593550 1.095372 12.178508 2.182076 11.851897 6.092903 8.076361 6.992260 8.005664 8.932002 7.469717 5.020848 8.611727 2.524506 11.739368 4.348976 10.504325 0.000000 6.604821 9.879839 4.883205 7.939229 6.054541 7.878879 7.197693 6.721411 9.256746 4.673709 9.980963 3.450127 9.583185 3.928033 11.314170 2.173097 10.591600 3.443745 12.178144 1.095372 11.850629 2.182086 8.075959 6.093437 8.931664 7.469194 6.992137 8.005804 8.609446 5.020915 11.740131 2.524503 10.501554 4.348969 13.208630 0.000000 6.307879 6.148652 9.970278 6.377829 8.262223 7.793520 8.573769 6.802462 5.429016 9.310483 3.932840 9.785577 3.441859 9.295333 3.437717 11.000170 2.179631 10.106436 2.182431 11.693327 1.095890 11.284574 6.075602 8.468195 7.875295 8.385571 9.649348 8.441275 4.337438 8.418210 4.355668 11.492139 2.509958 9.950636 2.513593 12.669716 0.000000 6.309609 9.971623 6.148480 8.262929 6.378052 8.574078 7.793518 6.803016 9.311150 5.428980 9.786203 3.932824 9.294893 3.441872 11.001489 3.437692 10.105783 2.179612 11.694379 2.182445 11.284727 1.095893 8.469120 6.075888 9.649610 8.441539 7.874953 8.385594 8.416961 4.337445 11.494097 4.355654 9.949132 2.509901 12.671202 2.513632 11.994741 0.000000 C19H16O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,6,7,11,12,4,5,9,10,8,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,17.3,18.3,19.3,20.1,21.1,22.1/rA:38O1O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s1s4s5;s2s4;s3s5;s9;s10;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s4;s5;s6;s6;s7;s7;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5798243 0.1411270 0.1210922 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= 13530 NPrTT= 69888 LenC2= 11519 LenP2D= 36721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 9.83D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -957.659292416947 -957.768269069675 -0.108976652728 -957.869008451835 -0.100739382161 -956.747021371637 1.121987080198 -957.935138005418 -1.188116633780 -957.967685833910 -0.032547828493 -958.023202465340 -0.055516631430 -958.049394748980 -0.026192283640 -958.050451179833 -0.001056430853 -958.050488913668 -0.000037733835 -958.050492046001 -0.000003132332 -958.050787523916 -0.000295477916 -958.050791983270 -0.000004459353 -958.050787687665 0.000004295604 -958.050793327802 -0.000005640137 -958.050793455710 -0.000000127908 -958.050793458246 -0.000000002536 -958.050793458574 -0.000000000328 -958.050793458671 -0.000000000097 -958.050793458646 0.000000000025 -958.050793459 20 9.532628689340e+02 -5.503548737678e+03 1.956663276240e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212578 IEndB= 212578 NGot= 402653184 MDV= 402521003 LenX= 402521003 LenY= 402457058 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652548 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= 740000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 5.65D+02 1.16D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 3.12D+02 4.53D+00. 114 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 6.20D-01 6.94D-02. 114 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 3.67D-04 1.77D-03. 89 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 6.00D-08 1.58D-05. 9 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 5.07D-12 1.60D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 2.83D-15 5.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 557 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.384 -0.019 218.760 -20.039 -0.005 136.161 466.299 -0.074 493.162 -67.785 -0.029 281.793 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4719.500S Sat Mar 3 11:03:12 2018 -18.78202 -18.76552 -18.76551 -10.01307 -10.00190 -10.00190 -9.92996 -9.92995 -9.92929 -9.92928 -9.92483 -9.92482 -9.92189 -9.92185 -9.92005 -9.92004 -9.91993 -9.91991 -9.91916 -9.91915 -9.89884 -9.89876 -0.97998 -0.96126 -0.96103 -0.79159 -0.79145 -0.77641 -0.71509 -0.70380 -0.68999 -0.68882 -0.68005 -0.63746 -0.58667 -0.58581 -0.55997 -0.55995 -0.53599 -0.52791 -0.49682 -0.48608 -0.48310 -0.46001 -0.44492 -0.43021 -0.42516 -0.41624 -0.41147 -0.41079 -0.40422 -0.39957 -0.38663 -0.38661 -0.38229 -0.37210 -0.36533 -0.36464 -0.35133 -0.34515 -0.33197 -0.32991 -0.32649 -0.32448 -0.32373 -0.31286 -0.31178 -0.30725 -0.30678 -0.29342 -0.24269 -0.24226 -0.23987 -0.23950 -0.22615 -0.21506 -0.21468 -0.10795 -0.10774 -0.08135 -0.05027 -0.04934 -0.01704 -0.01063 0.07769 0.08473 0.08941 0.09428 0.09641 0.10234 0.10782 0.10783 0.12113 0.12236 0.12842 0.12891 0.13494 0.14207 0.15186 0.15334 0.15467 0.16130 0.16561 0.17423 0.17462 0.18143 0.19596 0.20051 0.20602 0.21096 0.21840 0.22467 0.23096 0.23385 0.24230 0.24546 0.26153 0.26552 0.26767 0.27168 0.27184 0.27712 0.28643 0.28806 0.29189 0.29638 0.31227 0.31384 0.32017 0.33020 0.33493 0.33907 0.34782 0.34809 0.35861 0.36120 0.36615 0.36874 0.36893 0.37245 0.37570 0.37930 0.38795 0.39077 0.39578 0.39707 0.40581 0.40621 0.40977 0.41551 0.41777 0.41878 0.43224 0.43540 0.45019 0.46099 0.46858 0.47003 0.47670 0.48429 0.50343 0.50506 0.50645 0.51400 0.53683 0.54278 0.55672 0.56250 0.57566 0.57718 0.58356 0.58645 0.60793 0.60868 0.62193 0.63524 0.65073 0.65424 0.67445 0.68969 0.70560 0.72747 0.75525 0.75707 0.76632 0.78555 0.82661 0.82874 0.83066 0.84430 0.87213 0.88225 0.88404 0.89642 0.90692 0.91339 0.92155 0.94741 0.94818 0.96914 0.96920 0.98648 1.01363 1.01696 1.02670 1.04880 1.04958 1.08545 1.08682 1.11394 1.12781 1.13495 1.16546 1.17433 1.18378 1.20981 1.21868 1.23635 1.29183 1.29212 1.31865 1.32608 1.40385 1.40504 1.42246 1.48255 1.49096 1.67216 1.69334 1.74091 22.27442 22.33587 22.46789 22.50052 22.51555 22.54191 22.54202 22.56703 22.58886 22.59516 22.63214 22.65627 22.66893 22.67010 22.67745 22.68685 22.69856 22.76519 22.76547 41.53175 41.54072 41.55190 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O C C 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 H H H -0.178896 -0.204672 -0.204692 -0.324385 -0.324322 -0.500486 -0.500488 0.139971 0.115306 0.115278 0.295699 0.295793 -0.321669 -0.321808 -0.358220 -0.358168 -0.259403 -0.259320 -0.229502 -0.229519 -0.221756 -0.221756 0.279125 0.279049 0.252116 0.255405 0.252093 0.255393 0.264201 0.264105 0.275842 0.275863 0.233562 0.233560 0.234173 0.234182 0.234171 0.234175 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 O O O C C C C C C C C C C C C C C C C C C C -0.178896 -0.204672 -0.204692 -0.045260 -0.045273 0.007035 0.006998 0.139971 0.115306 0.115278 0.295699 0.295793 -0.057468 -0.057703 -0.082378 -0.082305 -0.025841 -0.025759 0.004672 0.004663 0.012415 0.012419 0.00000 1.02838474e-03 -1.11358679e+00 -4.31285431e-05 2.96383662e+02 -1.86381256e-02 2.18759657e+02 -2.00389249e+01 -4.99593555e-03 1.36161218e+02 -2.7168 -2.6187 -0.0008 -0.0006 -0.0003 6.2354 25.0413 27.0602 43.7244 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0379 27.0438 43.7179 49.3946 69.2754 70.8420 122.1722 138.8680 149.6956 153.0413 190.0549 196.1670 297.9065 301.5294 313.7114 327.6143 401.5206 401.9236 407.3952 419.8367 443.5476 468.7034 472.4832 546.0420 569.9841 588.2940 613.7488 613.8581 639.2194 657.4499 675.2323 692.0655 692.4436 728.8227 729.2658 775.8022 783.8086 833.8430 834.5714 854.1212 854.3810 872.3635 898.9180 940.7535 944.2289 951.8646 968.7801 987.7070 987.8105 992.6455 992.8755 1009.5653 1009.6247 1022.7436 1028.2995 1033.0244 1046.5553 1068.0935 1089.5327 1090.0784 1095.3898 1138.0934 1165.7968 1174.3051 1174.9939 1193.0486 1195.4592 1207.2602 1211.9716 1231.9309 1241.5262 1274.2068 1279.7798 1321.2635 1322.5184 1325.9273 1329.9039 1388.6219 1388.6987 1436.3592 1436.4083 1455.9909 1460.6333 1479.7206 1480.2110 1564.1480 1564.4960 1594.1282 1594.3390 1607.9792 1610.4842 1629.3507 3025.2672 3025.7940 3036.6781 3039.3037 3095.7425 3107.2672 3130.5258 3130.5313 3142.9079 3142.9197 3155.0428 3155.0713 3165.2067 3165.2660 3174.6303 3174.7054 5.2881 6.1738 4.5340 7.2046 4.9486 5.4107 7.1101 6.5882 5.1123 4.5727 4.7215 5.8906 3.6125 3.5656 5.8138 3.0833 2.7979 2.7992 5.2208 4.4281 4.5951 7.2741 5.2787 3.9460 6.9614 3.2556 6.4293 6.4293 5.2624 5.8461 4.5648 1.8697 1.7763 3.6837 3.0579 2.2072 2.3666 2.3048 3.3803 1.2608 1.2597 3.3232 3.0338 1.8880 1.4799 2.2882 4.1860 2.4486 2.4435 2.0901 2.0950 1.3447 1.3440 2.7234 2.0959 2.1506 1.6513 3.3908 1.6552 1.6396 1.9792 1.4313 1.2707 1.0654 1.0734 1.1637 1.1305 1.5878 1.4491 2.5290 2.3734 1.5709 1.6969 1.3274 1.3691 1.3522 1.3505 8.6950 8.6946 2.2772 2.2805 1.0867 1.1184 2.1806 2.1787 7.6980 7.0253 6.5581 6.3508 6.3839 6.1325 11.1149 1.0704 1.0701 1.0721 1.0767 1.1022 1.1056 1.0855 1.0855 1.0889 1.0889 1.0933 1.0933 1.0966 1.0966 1.0991 1.0991 0.0020 0.0027 0.0051 0.0104 0.0140 0.0160 0.0625 0.0749 0.0675 0.0631 0.1005 0.1336 0.1889 0.1910 0.3371 0.1950 0.2658 0.2664 0.5105 0.4599 0.5326 0.9415 0.6943 0.6932 1.3325 0.6639 1.4269 1.4274 1.2669 1.4888 1.2262 0.5276 0.5018 1.1529 0.9582 0.7827 0.8566 0.9442 1.3872 0.5419 0.5418 1.4900 1.4444 0.9845 0.7774 1.2215 2.3147 1.4074 1.4048 1.2134 1.2168 0.8075 0.8072 1.6784 1.3058 1.3522 1.0656 2.2792 1.1577 1.1479 1.3992 1.0923 1.0175 0.8656 0.8731 0.9759 0.9519 1.3635 1.2541 2.2614 2.1554 1.5027 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