Gaussian 09 GINC-KIMIK2019 CBGUSER 000140584 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.12779999999998 0 1 AuxInfo=1/0/N:12,10,13,9,6,11,7,4,3,5,2,8,1/rA:39OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s1s5;s7;s6;s8;s9;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s11;s11;s10;s10;s10;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30921.inp" -scrdir="/scratch/" chk=000140584.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000140584 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 39 3 4 6 14 5 15 16 7 17 18 8 19 20 10 21 22 9 23 24 11 25 12 26 27 30 31 32 13 28 29 33 34 35 36 37 38 1.4284 0.9725 1.5478 1.5453 1.5455 1.0991 1.5366 1.0946 1.0977 1.5326 1.0965 1.0963 1.5355 1.0969 1.0958 1.5232 1.0976 1.0959 1.5298 1.0953 1.0953 1.5336 1.0963 1.5204 1.0963 1.0962 1.0945 1.0951 1.0936 1.52 1.097 1.0943 1.0946 1.0948 1.0946 1.0947 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 3 3 3 4 4 6 2 2 2 5 5 15 2 2 2 7 7 17 3 3 3 8 8 19 2 2 2 10 10 21 4 4 4 9 9 23 1 1 1 5 5 11 7 7 7 12 12 26 6 6 6 30 30 31 8 8 8 13 13 28 9 9 9 33 33 34 11 11 11 36 36 37 1 2 2 2 2 2 2 3 3 3 3 3 3 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 39 4 6 14 6 14 14 5 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 5 11 25 11 25 25 12 26 27 26 27 27 30 31 32 31 32 32 13 28 29 28 29 29 33 34 35 34 35 35 36 37 38 37 38 38 107.5244 113.9582 110.4109 106.7473 111.3864 106.5078 107.4367 115.1157 107.774 108.567 110.0423 108.7411 106.2282 113.9256 109.2498 109.9906 109.3683 109.3261 104.5601 111.9646 109.7902 110.9973 109.5582 108.3121 106.0316 113.6988 108.3194 111.0352 107.8494 109.5342 106.0618 111.1983 110.4627 110.1538 108.7303 108.8877 107.3059 108.3792 108.0779 107.5799 113.0845 110.0075 109.539 111.4916 109.8514 109.8567 109.0991 109.1831 107.2584 111.1999 109.8309 111.7714 107.9141 108.773 107.1945 113.8503 109.5034 110.527 107.9474 107.3383 107.4416 110.2612 111.0157 110.9955 108.0712 108.0821 108.3085 110.2271 111.4281 110.889 107.7762 108.0703 108.3281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 39 4 4 4 6 6 6 14 14 14 3 3 3 6 6 6 14 14 14 3 3 3 4 4 4 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 1 1 1 5 5 5 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 5 11 25 5 15 16 5 15 16 5 15 16 7 17 18 7 17 18 7 17 18 10 21 22 10 21 22 10 21 22 8 19 20 8 19 20 8 19 20 9 23 24 9 23 24 9 23 24 1 11 25 1 11 25 1 11 25 30 31 32 30 31 32 30 31 32 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 -59.4771 177.6298 59.4349 -50.5829 72.6293 -172.7089 -176.8192 -53.607 61.0548 66.7023 -170.0854 -55.4236 -62.1991 60.4327 174.6622 63.5242 -173.8441 -59.6146 -179.6225 -56.9908 57.2387 -175.2299 -55.3656 60.7116 57.1053 176.9696 -66.9532 -59.1811 60.6832 176.7604 -179.3218 -57.4012 59.5019 58.6808 -179.3986 -62.4955 -57.2896 64.631 -178.4659 176.1414 55.3219 -63.0482 53.5746 -67.245 174.3849 -60.3587 178.8217 60.4516 179.4905 -60.7035 62.1233 57.4371 177.2431 -59.9301 -57.7949 62.011 -175.1622 51.1373 170.5171 -70.6391 -68.9928 50.3869 169.2308 176.0043 -64.616 54.2278 178.7103 57.6444 -60.1142 -59.4568 179.4773 61.7187 57.1582 -63.9076 178.3337 -57.0927 63.8385 -177.9873 -177.0712 -56.14 62.0342 59.8422 -179.2266 -61.0525 179.9383 -60.3235 60.1996 -58.558 61.1802 -178.2967 58.3712 178.1093 -61.3676 -177.7562 62.6311 -58.1229 60.4472 -59.1655 -179.9194 -55.0956 -174.7083 64.5377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 234 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 39 39 39 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= 8515 NPrTT= 41392 LenC2= 7901 LenP2D= 25587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.42D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00213 0.00226 0.00266 0.00307 0.00323 0.00327 0.00372 0.00416 0.00485 0.00498 0.01174 0.03158 0.03347 0.03368 0.03439 0.03500 0.03536 0.03550 0.03612 0.04331 0.04723 0.04738 0.04765 0.04789 0.04845 0.04867 0.04887 0.04902 0.05035 0.05111 0.05501 0.05538 0.05584 0.05613 0.05628 0.05635 0.07763 0.08331 0.08336 0.08440 0.08492 0.08613 0.08782 0.08929 0.12154 0.12250 0.12277 0.12299 0.12446 0.12499 0.12584 0.15530 0.15956 0.15985 0.15999 0.16000 0.16003 0.16006 0.16026 0.16076 0.16159 0.17193 0.17702 0.18528 0.20101 0.21524 0.21864 0.21935 0.22171 0.22959 0.23158 0.23577 0.27949 0.28632 0.28932 0.29160 0.29441 0.29544 0.29620 0.30099 0.30329 0.30627 0.31552 0.32964 0.33847 0.33977 0.33978 0.34031 0.34061 0.34097 0.34104 0.34110 0.34147 0.34163 0.34187 0.34226 0.34238 0.34249 0.34273 0.34283 0.34288 0.34296 0.34302 0.34359 0.34385 0.34524 0.34687 0.36349 0.40232 0.52572 RFO step: Lambda=-9.54008156D-09. 1 2 3 0.00373690 0.00000623 0.00000000 0.00000459 0.00000002 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 2.80192 1.87253 2.93837 2.94114 2.93853 2.10551 2.92286 2.09360 2.10020 2.92374 2.09558 2.09575 2.92099 2.10290 2.09253 2.91822 2.09646 2.09555 2.92264 2.09591 2.09571 2.90584 2.10874 2.91779 2.09657 2.09633 2.09161 2.08954 2.08842 2.91566 2.09388 2.09189 2.08934 2.09105 2.09116 2.08890 2.08389 2.09178 1.89542 1.97204 1.91484 1.86801 1.97626 1.85839 1.86713 1.99832 1.90842 1.88590 1.91630 1.89803 1.85087 2.02388 1.89958 1.89948 1.89613 1.89439 1.84185 1.98385 1.89283 1.93709 1.89341 1.89009 1.86231 2.00174 1.88559 1.91094 1.90010 1.91004 1.84914 1.96189 1.92331 1.92078 1.89850 1.89970 1.85644 1.92578 1.84016 1.90708 1.98931 1.89559 1.90436 1.97263 1.90410 1.90405 1.91270 1.91305 1.85347 1.93810 1.93652 1.95160 1.87994 1.87950 1.87505 1.97074 1.88131 1.89842 1.91949 1.91845 1.87249 1.94741 1.93673 1.93691 1.88142 1.88107 1.87748 1.94021 1.92237 1.93790 1.89577 1.88160 1.88432 -0.96056 -3.11610 1.12244 -1.02249 1.13594 -3.14017 3.03742 -1.08734 0.91974 1.01752 -3.10724 -1.10016 -1.12423 1.01905 3.01807 1.06632 -3.07359 -1.07456 3.11327 -1.02664 0.97239 -3.05525 -0.93289 1.07330 1.00702 3.12938 -1.14761 -1.03480 1.08756 3.09375 -2.89424 -0.78693 1.25342 1.23475 -2.94113 -0.90078 -0.78323 1.32407 -2.91876 3.12412 1.00337 -1.03855 0.97903 -1.14172 3.09954 -1.01550 -3.13625 1.10501 3.04800 -1.16886 0.95804 0.94102 3.00735 -1.14893 -1.07392 0.99241 3.11931 0.94864 3.03891 -1.15119 -1.16579 0.92448 3.01758 3.10375 -1.08916 1.00393 3.13384 1.00132 -1.01641 -1.01450 3.13617 1.11844 1.00135 -1.13118 3.13428 -1.07835 1.04542 3.07032 3.09020 -1.06922 0.95568 0.96814 3.09191 -1.16638 3.14013 -1.04456 1.04196 -1.01535 1.08314 -3.11353 1.01225 3.11074 -1.08593 3.09549 0.99333 -1.09301 0.99340 -1.10876 3.08809 -1.06444 3.11658 1.03024 0.00001 0.00000 0.00000 0.00001 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 -0.00006 0.00001 0.00007 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00005 -0.00001 0.00000 -0.00004 -0.00005 0.00000 -0.00008 0.00001 0.00001 0.00003 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00004 0.00000 -0.00002 -0.00001 0.00003 -0.00003 -0.00001 -0.00001 -0.00006 -0.00002 0.00001 -0.00007 -0.00007 0.00009 -0.00012 0.00006 -0.00003 0.00006 -0.00006 0.00002 0.00000 0.00001 0.00009 -0.00005 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-0.00001 0.00000 0.00001 -0.00001 -0.00008 0.00001 0.00007 -0.00004 0.00004 0.00004 0.00000 0.00000 -0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00007 0.00012 -0.00002 -0.00003 0.00001 -0.00001 0.00005 0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00005 0.00003 -0.00003 -0.00002 -0.00005 -0.00026 -0.00030 -0.00031 -0.00015 -0.00001 0.00002 -0.00009 0.00005 0.00008 -0.00009 0.00004 0.00008 -0.00081 -0.00063 -0.00064 -0.00078 -0.00060 -0.00061 -0.00088 -0.00070 -0.00072 -0.00019 -0.00018 -0.00014 -0.00024 -0.00023 -0.00018 -0.00015 -0.00014 -0.00009 0.00077 0.00071 0.00071 0.00059 0.00053 0.00054 0.00066 0.00059 0.00060 -0.00030 -0.00033 -0.00035 -0.00046 -0.00049 -0.00051 -0.00046 -0.00049 -0.00051 0.00033 0.00027 0.00034 0.00042 0.00036 0.00044 0.00040 0.00034 0.00042 0.00010 0.00009 0.00009 0.00009 0.00007 0.00008 0.00006 0.00005 0.00006 -0.00029 -0.00028 -0.00029 -0.00022 -0.00021 -0.00022 -0.00022 -0.00021 -0.00022 0.00002 -0.00007 -0.00003 0.00005 -0.00004 0.00000 0.00002 -0.00007 -0.00003 -0.00041 -0.00042 -0.00037 -0.00040 -0.00041 -0.00037 -0.00042 -0.00042 -0.00038 0.00056 0.00055 0.00057 0.00067 0.00067 0.00068 0.00068 0.00068 0.00070 0.00003 0.00002 -0.00002 0.00004 -0.00001 0.00000 0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00006 0.00000 0.00002 0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00014 -0.00009 -0.00006 -0.00003 0.00003 -0.00002 0.00011 -0.00003 0.00003 -0.00005 -0.00005 0.00007 0.00000 -0.00004 0.00008 -0.00012 0.00001 -0.00008 0.00002 0.00012 -0.00001 0.00000 -0.00005 -0.00006 0.00002 -0.00006 0.00009 0.00001 0.00002 0.00001 0.00013 -0.00010 0.00004 0.00000 -0.00009 0.00006 0.00000 -0.00003 -0.00003 -0.00001 0.00000 0.00007 0.00000 0.00000 0.00001 0.00000 -0.00010 0.00004 0.00003 -0.00007 -0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00005 0.00002 0.00006 -0.00004 0.00000 0.00004 0.00002 -0.00001 -0.00002 -0.00003 0.00004 0.00002 -0.00004 0.00008 0.00001 -0.00011 0.00025 0.00025 0.00026 -0.00169 -0.00157 -0.00159 -0.00172 -0.00161 -0.00163 -0.00178 -0.00166 -0.00168 -0.00282 -0.00266 -0.00268 -0.00267 -0.00252 -0.00253 -0.00269 -0.00254 -0.00255 -0.00117 -0.00109 -0.00108 -0.00125 -0.00116 -0.00116 -0.00120 -0.00111 -0.00111 0.00211 0.00206 0.00208 0.00196 0.00190 0.00192 0.00203 0.00197 0.00199 -0.00180 -0.00194 -0.00186 -0.00191 -0.00205 -0.00197 -0.00190 -0.00204 -0.00196 0.00018 0.00021 0.00019 0.00022 0.00025 0.00022 0.00028 0.00031 0.00029 -0.00010 -0.00007 -0.00005 -0.00015 -0.00011 -0.00010 -0.00023 -0.00019 -0.00018 -0.00085 -0.00091 -0.00080 -0.00066 -0.00072 -0.00061 -0.00073 -0.00079 -0.00068 -0.00001 0.00002 -0.00006 -0.00007 -0.00004 -0.00012 -0.00005 -0.00002 -0.00009 -0.00058 -0.00056 -0.00056 -0.00052 -0.00050 -0.00050 -0.00063 -0.00062 -0.00062 0.00109 0.00094 0.00109 0.00107 0.00093 0.00108 0.00107 0.00093 0.00108 2.80195 1.87255 2.93835 2.94118 2.93851 2.10551 2.92290 2.09361 2.10020 2.92374 2.09558 2.09575 2.92101 2.10289 2.09252 2.91819 2.09644 2.09555 2.92258 2.09591 2.09574 2.90586 2.10874 2.91776 2.09658 2.09635 2.09161 2.08953 2.08842 2.91562 2.09389 2.09190 2.08933 2.09104 2.09117 2.08887 2.08389 2.09180 1.89540 1.97205 1.91497 1.86791 1.97620 1.85836 1.86716 1.99829 1.90853 1.88588 1.91634 1.89799 1.85081 2.02395 1.89958 1.89945 1.89621 1.89426 1.84186 1.98377 1.89285 1.93720 1.89339 1.89010 1.86226 2.00168 1.88560 1.91088 1.90019 1.91005 1.84917 1.96190 1.92343 1.92068 1.89854 1.89971 1.85635 1.92584 1.84016 1.90704 1.98929 1.89559 1.90436 1.97270 1.90411 1.90406 1.91271 1.91305 1.85337 1.93814 1.93655 1.95154 1.87993 1.87948 1.87508 1.97075 1.88130 1.89837 1.91951 1.91851 1.87245 1.94741 1.93676 1.93693 1.88141 1.88105 1.87745 1.94025 1.92239 1.93786 1.89585 1.88161 1.88421 -0.96031 -3.11585 1.12270 -1.02418 1.13436 3.14142 3.03570 -1.08895 0.91811 1.01574 -3.10890 -1.10184 -1.12705 1.01638 3.01540 1.06365 -3.07611 -1.07709 3.11058 -1.02917 0.96984 -3.05643 -0.93398 1.07221 1.00577 3.12822 -1.14877 -1.03600 1.08645 3.09264 -2.89212 -0.78487 1.25550 1.23671 -2.93923 -0.89886 -0.78120 1.32605 -2.91677 3.12232 1.00142 -1.04041 0.97712 -1.14378 3.09757 -1.01739 -3.13829 1.10306 3.04818 -1.16865 0.95823 0.94124 3.00759 -1.14871 -1.07364 0.99272 3.11960 0.94854 3.03884 -1.15124 -1.16593 0.92437 3.01748 3.10353 -1.08936 1.00375 3.13299 1.00041 -1.01721 -1.01515 3.13545 1.11783 1.00061 -1.13197 3.13360 -1.07836 1.04544 3.07026 3.09012 -1.06926 0.95556 0.96809 3.09189 -1.16647 3.13956 -1.04512 1.04140 -1.01587 1.08263 -3.11403 1.01162 3.11012 -1.08654 3.09658 0.99427 -1.09192 0.99448 -1.10783 3.08917 -1.06337 3.11751 1.03132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.020366 0.003736 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.481295e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 39 3 4 6 14 5 15 16 7 17 18 8 19 20 10 21 22 9 23 24 11 25 12 26 27 30 31 32 13 28 29 33 34 35 36 37 38 1.4827 0.9909 1.5549 1.5564 1.555 1.1142 1.5467 1.1079 1.1114 1.5472 1.1089 1.109 1.5457 1.1128 1.1073 1.5443 1.1094 1.1089 1.5466 1.1091 1.109 1.5377 1.1159 1.544 1.1095 1.1093 1.1068 1.1057 1.1051 1.5429 1.108 1.107 1.1056 1.1065 1.1066 1.1054 1.1027 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 3 3 3 4 4 6 2 2 2 5 5 15 2 2 2 7 7 17 3 3 3 8 8 19 2 2 2 10 10 21 4 4 4 9 9 23 1 1 1 5 5 11 7 7 7 12 12 26 6 6 6 30 30 31 8 8 8 13 13 28 9 9 9 33 33 34 11 11 11 36 36 37 1 2 2 2 2 2 2 3 3 3 3 3 3 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 39 4 6 14 6 14 14 5 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 5 11 25 11 25 25 12 26 27 26 27 27 30 31 32 31 32 32 13 28 29 28 29 29 33 34 35 34 35 35 36 37 38 37 38 38 108.5995 112.9896 109.7122 107.0289 113.2313 106.4778 106.9788 114.4951 109.3442 108.0544 109.7961 108.7493 106.0469 115.9598 108.8381 108.8323 108.6402 108.5403 105.5302 113.666 108.4509 110.9868 108.4843 108.2944 106.7026 114.6911 108.0362 109.4889 108.8676 109.4372 105.9482 112.408 110.1973 110.0523 108.7758 108.8451 106.3662 110.3389 105.4334 109.2674 113.9793 108.6095 109.1118 113.0231 109.097 109.0942 109.5899 109.6099 106.1959 111.0449 110.9547 111.8187 107.7127 107.6874 107.4326 112.9148 107.7912 108.7715 109.9785 109.9193 107.2856 111.5785 110.9663 110.9769 107.7974 107.7774 107.5715 111.1659 110.1436 111.0336 108.6197 107.8079 107.9633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 39 4 4 4 6 6 6 14 14 14 3 3 3 6 6 6 14 14 14 3 3 3 4 4 4 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 1 1 1 5 5 5 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 5 11 25 5 15 16 5 15 16 5 15 16 7 17 18 7 17 18 7 17 18 10 21 22 10 21 22 10 21 22 8 19 20 8 19 20 8 19 20 9 23 24 9 23 24 9 23 24 1 11 25 1 11 25 1 11 25 30 31 32 30 31 32 30 31 32 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 -55.0363 -178.5391 64.3111 -58.5844 65.0844 180.0814 174.0315 -62.2998 52.6972 58.2997 -178.0315 -63.0345 -64.4136 58.387 172.9227 61.0959 -176.1035 -61.5679 178.3774 -58.822 55.7136 -175.0532 -53.4507 61.4955 57.698 179.3005 -65.7534 -59.2896 62.3129 177.259 -165.8275 -45.0879 71.8156 70.746 -168.5144 -51.6108 -44.8759 75.8638 -167.2327 178.999 57.4886 -59.5048 56.0944 -65.4159 177.5907 -58.1837 -179.694 63.3126 174.6374 -66.9707 54.8918 53.9165 172.3084 -65.8291 -61.5313 56.8606 178.7231 54.353 174.1165 -65.9581 -66.7946 52.9689 172.8943 177.832 -62.4045 57.5209 179.5557 57.3712 -58.2362 -58.1263 179.6892 64.0818 57.3729 -64.8116 179.581 -61.7847 59.8984 175.9164 177.0553 -61.2617 54.7563 55.4704 177.1535 -66.8286 179.9165 -59.8489 59.6999 -58.1755 62.0592 -178.392 57.9975 178.2322 -62.219 177.3586 56.9133 -62.6249 56.9178 -63.5274 176.9343 -60.988 178.5668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:12,10,13,9,6,11,7,4,3,5,2,8,1/rA:39OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s1s5;s7;s6;s8;s9;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s11;s11;s10;s10;s10;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.007113 0.000000 3.779956 1.547834 0.000000 5.304355 1.545313 2.593517 0.000000 2.404393 2.603051 1.536585 3.070805 0.000000 6.298926 1.545457 2.540221 2.553072 3.944623 0.000000 5.639858 2.580263 3.151038 1.532584 3.657114 3.113036 0.000000 1.428356 3.955338 2.546357 4.517832 1.535517 5.083325 4.824367 0.000000 6.349127 3.925176 4.522119 2.526773 4.680786 4.527492 1.529779 5.810711 0.000000 7.569328 2.569228 3.919030 3.039858 5.168087 1.523210 3.700587 6.451229 4.814646 0.000000 2.398250 4.510952 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0.000000 6.908626 3.993101 4.613477 2.570998 4.921494 4.611886 1.546595 6.217948 0.000000 7.643881 2.609393 3.953068 3.128563 5.205399 1.544254 3.782081 6.486637 4.901267 0.000000 2.403424 4.696680 3.196267 5.218485 2.585678 5.622256 5.292774 1.537704 6.315710 7.101660 0.000000 7.831247 5.208149 5.623508 3.954659 5.995641 5.600257 2.577571 7.108689 1.544028 5.930212 6.891955 0.000000 2.925408 6.118203 4.578409 6.744230 3.959483 6.947047 6.815968 2.567612 7.823103 8.457390 1.542903 8.310356 0.000000 5.077113 1.114188 2.161922 2.155801 2.811258 2.161325 3.542429 4.154029 4.726733 2.820437 5.174495 6.075142 6.515360 0.000000 4.284209 2.187788 1.107884 2.878076 2.186416 2.792460 2.922574 2.929391 4.345670 4.263240 2.969327 5.088621 4.371389 3.083505 0.000000 4.087960 2.173494 1.111379 3.533187 2.175440 2.694380 4.207908 2.715292 5.663005 4.135051 3.383050 6.637415 4.514037 2.486783 1.772930 0.000000 4.860320 2.183264 2.816863 1.108931 2.753608 3.539157 2.172616 4.262077 2.770976 4.116348 4.970196 4.219220 6.479033 2.461112 3.230115 3.818786 0.000000 6.426288 2.183256 3.534352 1.109022 4.094818 2.846895 2.171377 5.627139 2.785996 2.784701 6.304157 4.223962 7.820784 2.440186 3.894125 4.340253 1.765849 0.000000 2.673047 2.734456 2.172590 3.272340 1.112808 4.164703 4.343100 2.172162 5.323112 5.209338 3.520610 6.572906 4.736669 2.483694 3.086943 2.601799 2.750796 4.027932 0.000000 2.728797 2.975848 2.201202 2.923661 1.107318 4.390890 3.391960 2.165630 4.207269 5.544412 2.793892 5.232244 4.246107 3.331199 2.488470 3.096955 2.323225 3.928063 1.781232 0.000000 6.365653 2.171875 2.699460 3.533767 4.133462 1.109397 4.190652 5.047831 5.662594 2.173365 5.609912 6.622075 6.777409 2.479765 3.052458 2.375339 4.340801 3.835402 4.304369 4.802928 0.000000 6.649435 2.190504 2.788314 2.890703 4.266769 1.108917 2.902467 5.311463 4.355665 2.180398 5.521077 5.073255 6.836292 3.085088 2.578762 3.035235 3.893163 3.283896 4.727079 4.567607 1.771021 0.000000 5.455038 2.880157 2.881635 2.192894 3.401313 3.535911 1.109108 4.489018 2.174005 4.475111 4.385065 2.798827 5.877147 3.875496 2.308774 3.890116 2.548857 3.096594 4.141996 2.885606 4.369146 3.103784 0.000000 6.900655 2.892981 3.607501 2.190957 4.569981 2.861688 1.109004 5.819329 2.174831 3.297484 5.876616 2.793948 7.353864 3.868969 3.199982 4.426816 3.095760 2.530942 5.089785 4.294835 3.888802 2.322485 1.775720 0.000000 2.129693 4.158589 2.786742 5.128855 2.176086 5.090590 5.776456 1.115898 6.983161 6.476621 2.175636 7.914651 2.775200 4.201119 3.262866 2.450815 4.896736 6.050877 2.530144 3.083304 4.792154 5.385358 5.187248 6.308877 0.000000 7.651353 4.262765 5.187778 2.788318 5.568747 4.748612 2.178444 6.974037 1.109458 4.682302 7.228830 2.182574 8.758055 4.843917 5.069427 6.184957 3.076463 2.542981 5.797382 4.943899 5.845514 4.624986 3.088835 2.531203 7.669017 0.000000 6.382419 4.257289 4.713784 2.795086 4.661808 5.183631 2.178312 5.912303 1.109328 5.576224 6.078702 2.182735 7.560398 4.854352 4.558857 5.814316 2.534313 3.112800 4.992099 3.789175 6.176101 5.060994 2.525110 3.089238 6.778869 1.774281 0.000000 2.607686 4.939618 3.593558 5.126053 2.819073 5.979689 5.019646 2.152553 5.815220 7.390637 1.108035 6.288686 2.185523 5.489090 3.255960 4.068224 4.759815 6.221597 3.774010 2.572813 6.158726 5.810632 4.054464 5.719444 3.077636 6.792990 5.465402 0.000000 3.371478 4.308493 2.811521 4.936654 2.783135 4.978568 4.858284 2.164593 6.022868 6.499139 1.106980 6.506745 2.183975 4.949652 2.299907 2.930877 4.925879 6.019500 3.821497 3.071297 4.941458 4.729544 3.928550 5.261893 2.538687 6.931329 5.980985 1.783833 0.000000 7.656082 2.841972 4.250869 3.417775 5.315232 2.199400 4.415508 6.618313 5.443192 1.106831 7.445643 6.637402 8.778204 2.601904 4.802755 4.358800 4.218393 2.916888 5.085233 5.727338 2.570359 3.107898 5.139738 4.139804 6.542863 5.130840 5.970378 7.771782 6.966930 0.000000 8.510512 3.559366 4.733797 4.166452 6.099083 2.197433 4.617813 7.274463 5.733287 1.105737 7.798813 6.593242 9.083720 3.796289 4.932364 4.749680 5.188346 3.842545 6.158457 6.496988 2.479022 2.547465 5.253704 3.938778 7.167855 5.498662 6.505853 8.155539 7.094746 1.786739 0.000000 7.983470 2.941326 4.368653 2.876124 5.508177 2.207863 3.304104 6.894127 4.164457 1.105142 7.434502 5.156162 8.870875 3.283669 4.557448 4.788157 3.893151 2.302046 5.551140 5.632560 3.105760 2.528827 4.185839 2.764933 7.048083 3.788579 4.923848 7.565545 6.855298 1.785970 1.782183 0.000000 8.546153 6.137897 6.601388 4.770777 6.839517 6.591288 3.541302 7.955606 2.205023 6.799176 7.756719 1.105632 9.153870 6.924457 6.121781 7.644848 4.897950 4.909203 7.348415 5.992156 7.638889 6.122088 3.814151 3.811712 8.816618 2.531970 2.531096 7.064015 7.457493 7.439813 7.474344 5.941965 0.000000 8.511278 5.380075 5.894540 4.279066 6.517923 5.457926 2.844728 7.639893 2.197980 5.663753 7.384984 1.106534 8.791431 6.302612 5.293333 6.816557 4.787405 4.444645 7.119150 5.889037 6.472305 4.805164 3.164784 2.608024 8.346653 2.548174 3.108815 6.892793 6.851285 6.484575 6.166592 4.855434 1.787379 0.000000 7.383165 5.374874 5.478086 4.283134 5.756440 5.841548 2.843758 6.677243 2.198163 6.426248 6.254430 1.106597 7.589410 6.310140 4.801754 6.478635 4.456227 4.795617 6.475517 4.952416 6.772947 5.227214 2.612101 3.154398 7.530414 3.108923 2.549646 5.578450 5.879686 7.170871 7.083853 5.789867 1.787202 1.785584 0.000000 3.899088 6.783037 5.256282 7.316026 4.777626 7.510903 7.166602 3.527184 8.108900 9.037073 2.198654 8.396557 1.105398 7.306465 4.838276 5.250684 7.107244 8.416118 5.657123 4.920324 7.385076 7.248218 6.145361 7.646545 3.805141 9.107079 7.887160 2.521977 2.546310 9.463431 9.613135 9.395481 9.221776 8.843770 7.571285 0.000000 2.559405 6.667397 5.178133 7.206965 4.264301 7.653540 7.384065 2.798983 8.278639 9.120947 2.183681 8.832210 1.102749 6.943515 5.119990 5.169187 6.784485 8.261419 4.874532 4.474942 7.512000 7.640497 6.481460 8.035278 3.081699 9.198988 7.878919 2.547702 3.098130 9.348285 9.820409 9.512377 9.600851 9.415728 8.120923 1.793422 0.000000 3.388577 6.244671 4.699656 7.096742 4.280687 6.923340 7.282946 2.859002 8.430248 8.440178 2.198135 8.980866 1.106924 6.566713 4.585154 4.368712 6.929464 8.135976 4.962312 4.807390 6.579242 6.866411 6.404958 7.720074 2.612251 9.310577 8.252588 3.110833 2.532582 8.724488 8.981082 8.978843 9.885671 9.374969 8.316528 1.787624 1.787249 0.000000 0.990900 5.037351 4.052467 5.482166 2.622884 6.391282 6.294208 2.029170 7.096273 7.547087 3.276799 8.166387 3.833234 4.828535 4.673736 4.220622 4.779570 6.298940 2.377270 2.967940 6.371162 6.827607 5.819373 7.130851 2.414489 7.723885 6.538244 3.511269 4.140474 7.417402 8.448625 7.911833 8.852429 8.856179 7.836309 4.849421 3.440933 4.142779 0.000000 0.8107029 0.3233063 0.2645141 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= 178 178 179 179 179 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 8515 NPrTT= 41392 LenC2= 7813 LenP2D= 25166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.66D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 180 180 180 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -546.886733052156 -547.015875935796 -0.129142883640 -547.319540652644 -0.303664716848 -547.322313271868 -0.002772619224 -547.326481444747 -0.004168172879 -547.326536912344 -0.000055467597 -547.326541818116 -0.000004905771 -547.326621148611 -0.000079330495 -547.326621398601 -0.000000249990 -547.326621396154 0.000000002447 -547.326621423655 -0.000000027501 -547.326621423934 -0.000000000279 -547.326621424006 -0.000000000071 -547.326621424008 -0.000000000003 -547.326621424 14 5.450389833884e+02 -2.993364543406e+03 1.040200648568e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853867. IVT= 120184 IEndB= 120184 NGot= 939524096 MDV= 800734382 LenX= 800734382 LenY= 800700817 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.32694596e-01 6.24613500e-01 -7.47654333e-02 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 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020939344 -0.024062369 -0.008135581 0.001164854 -0.000993417 0.000408997 0.008050493 -0.002776597 -0.005654802 -0.006419890 0.002145574 0.004400670 0.003463499 0.003103534 0.012843739 -0.005267118 0.004157797 -0.004734784 0.002815361 0.000035523 -0.010690964 0.015050599 0.000529501 0.011407056 -0.000967410 0.000650153 0.004958832 0.003876016 0.000864426 0.004132406 -0.001947995 -0.001097904 -0.002275593 0.002238992 -0.006231177 -0.000975311 -0.006882586 -0.001856141 -0.000327000 0.001191652 0.007130663 -0.006340606 -0.001475533 -0.004842215 0.006189728 -0.002223741 0.007431095 0.002565243 -0.004988864 -0.003313544 -0.005400225 0.006893556 0.002716929 -0.000941682 -0.000145528 0.006482717 -0.007598994 0.000939714 -0.006985328 0.000081579 -0.005123681 0.005777466 0.003043861 -0.001455211 -0.005691722 0.005271284 -0.007291879 -0.000954403 0.003814049 0.003933872 0.002086077 0.006921724 -0.000359059 0.012819778 0.007617451 0.006330961 0.002624232 -0.004647335 -0.004107666 -0.000727231 -0.006992793 0.006289678 -0.004894481 -0.003717867 0.006755131 0.004694923 0.002107308 0.001036375 0.003492333 -0.006544837 0.004886884 0.004121103 0.004155834 0.004639058 -0.005118784 -0.002549989 0.002655493 -0.007741943 -0.000759064 0.004017413 0.001072558 0.006061164 -0.006013374 -0.002217964 0.003724845 -0.000950187 -0.003331837 0.006678525 -0.003187055 -0.001169980 -0.004614365 -0.004833929 0.006119591 0.001692044 -0.001649551 0.005951063 -0.015174547 0.024062369 0.005982925 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -547.336374710793 -547.336404442935 -0.000029732142 -547.336304983833 0.000099459102 -547.336304844537 0.000000139295 -547.336305223114 -0.000000378577 -547.336305233908 -0.000000010794 -547.336305235261 -0.000000001353 -547.336305235308 -0.000000000047 -547.336305235302 0.000000000006 -547.336305235 9 5.442543931984e+02 -2.955821996276e+03 1.021901719074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853867. IVT= 120184 IEndB= 120184 NGot= 939524096 MDV= 800734382 LenX= 800734382 LenY= 800700817 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13237 0.85945 0.94468 0.92689 1.22457 1.21730 0.98885 0.48022 0.44829 0.23658 1.17437 0.81407 0.72134 0.58967 0.85235 0.87188 0.87403 0.00468 0.04489 0.03857 1.17430 0.81419 0.72152 0.64263 0.86507 0.90832 0.88123 0.09274 0.18729 0.15826 1.17429 0.81419 0.72020 0.66261 0.90961 0.86556 0.88115 0.15154 0.07128 0.18444 1.17430 0.81414 0.72369 0.63604 0.86246 0.91834 0.87852 0.06015 0.19997 0.16593 1.17431 0.81423 0.72252 0.63125 0.86441 0.90300 0.88315 0.06925 0.18225 0.16130 1.17430 0.81425 0.72395 0.61358 0.90530 0.86740 0.88190 0.19626 0.06952 0.14116 1.17450 0.81404 0.74153 0.56481 0.82455 0.91280 0.78362 0.03227 0.16647 0.01106 1.17431 0.81427 0.72385 0.61176 0.90586 0.86290 0.87978 0.17036 0.06572 0.13576 1.17425 0.81435 0.72372 0.69117 0.87835 0.91252 0.91091 0.16026 0.23096 0.22184 1.17429 0.81423 0.72801 0.60125 0.87918 0.89770 0.88658 0.09167 0.17231 0.13058 1.17426 0.81436 0.72468 0.68534 0.91426 0.89112 0.89357 0.22893 0.18208 0.19011 1.17425 0.81437 0.72424 0.68894 0.86987 0.91238 0.92256 0.14837 0.21600 0.23119 0.51626 0.30482 0.51524 0.27037 0.51332 0.30349 0.51613 0.27905 0.51521 0.28649 0.51294 0.30509 0.51266 0.26560 0.51481 0.29191 0.51483 0.28131 0.51501 0.28477 0.51503 0.28493 0.51616 0.31737 0.51404 0.29378 0.51403 0.29186 0.51130 0.28134 0.51523 0.27571 0.51079 0.27790 0.51100 0.27445 0.51255 0.26754 0.51142 0.27269 0.51093 0.27990 0.51083 0.27898 0.51157 0.27955 0.50837 0.24046 0.51108 0.29123 0.49144 0.17973 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.459203 0.014137 -0.445547 -0.434880 -0.433548 -0.405652 -0.387633 -0.025653 -0.344563 -0.718323 -0.375788 -0.698707 -0.702164 0.178919 0.214394 0.183193 0.204825 0.198301 0.181966 0.221742 0.193278 0.203861 0.200221 0.200040 0.166474 0.192181 0.194106 0.207357 0.209061 0.211311 0.214554 0.219910 0.215893 0.209170 0.210184 0.208881 0.251169 0.197696 0.328838 0.00000 6.02056934e-01 5.20554083e-01 -4.33470512e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5303 1.3231 -0.1102 2.0260 -95.4951 -84.4532 -83.0471 -4.1318 -0.5964 -2.5080 -7.8299 3.2119 4.6180 -4.1318 -0.5964 -2.5080 41.2424 9.9773 -21.8238 -9.5977 15.3079 2.8365 -12.0263 8.6534 -5.8808 10.6950 -4291.4582 -1547.9684 -469.0544 60.7981 4.3643 114.6935 5.3738 73.8077 -20.8219 -925.9975 -730.3950 -336.1487 -27.8618 4.2420 24.0972 0 -547.3363052 3.194E-9 7.117E-6 -5.8213749,2.3879859,3.433389,-3.0718705,-0.4433912,-1.8646693 C01 [X(C12H26O1)] 0.6020569 0.5205541 -0.0433471 @ -0.000005707 -0.000009124 -0.000003961 -0.000008626 0.000014330 0.000011066 0.000007265 -0.000000502 0.000009895 -0.000003819 -0.000000440 -0.000001436 -0.000014521 -0.000001669 -0.000009372 -0.000002026 -0.000001872 0.000003721 0.000003994 0.000001289 -0.000009197 0.000017414 0.000018182 0.000018405 -0.000005258 0.000006648 -0.000006920 -0.000005196 -0.000000399 0.000003868 -0.000005264 -0.000002495 0.000012094 0.000010347 0.000004612 -0.000014917 0.000013741 -0.000018930 0.000003945 -0.000003361 0.000005157 0.000003748 0.000001068 -0.000005180 0.000002535 -0.000000969 -0.000003496 0.000007265 0.000000226 0.000005221 -0.000000699 -0.000002225 0.000005338 -0.000003914 -0.000001546 0.000000182 0.000008129 0.000000371 0.000001771 -0.000001536 -0.000001722 -0.000000760 0.000009626 -0.000001707 0.000002530 0.000002392 0.000004271 -0.000002599 -0.000004642 0.000003538 0.000000113 -0.000008757 -0.000000754 -0.000001080 0.000002563 0.000001200 0.000008824 -0.000009352 0.000003828 0.000005433 -0.000012530 0.000001933 -0.000010018 -0.000005493 -0.000001704 -0.000016499 0.000000202 -0.000004564 0.000005571 0.000006463 -0.000000692 0.000000922 0.000004823 -0.000001987 0.000004644 0.000001954 0.000002746 0.000002251 -0.000016251 0.000005402 -0.000001781 -0.000016048 0.000004437 -0.000000930 -0.000010880 0.000003060 -0.000007325 0.000005417 -0.000000730 -0.000006173 0.000006466 -0.000004352 -0.000006311 0.000005049 -0.000008109 0.000004562 0.000006280 160.12779999999998 AuxInfo=1/0/N:12,10,13,9,6,11,7,4,3,5,2,8,1/rA:39OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s1s5;s7;s6;s8;s9;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s11;s11;s10;s10;s10;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000140584 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H26O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:12,10,13,9,6,11,7,4,3,5,2,8,1/rA:39OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s1s5;s7;s6;s8;s9;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s11;s11;s10;s10;s10;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16298.inp" -scrdir="/scratch/" chk=000140584-Freq.chk nprocshared=8 mem=21GB #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 000140584 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000482 0.000082 0.070308 0.027713 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.309119e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 842.3295896199 182 416 182 53 53 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:12,10,13,9,6,11,7,4,3,5,2,8,1/rA:39OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s1s5;s7;s6;s8;s9;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s11;s11;s10;s10;s10;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.072744 0.000000 3.879976 1.554918 0.000000 5.496424 1.556383 2.594314 0.000000 2.486134 2.608524 1.546712 3.129605 0.000000 6.368659 1.555001 2.543007 2.598001 3.952809 0.000000 6.084160 2.631397 3.214824 1.547179 3.844997 3.187605 0.000000 1.482711 3.974606 2.588613 4.633922 1.545722 5.106790 5.152571 0.000000 6.908626 3.993101 4.613478 2.570999 4.921494 4.611886 1.546595 6.217948 0.000000 7.643881 2.609393 3.953068 3.128563 5.205398 1.544254 3.782081 6.486637 4.901267 0.000000 2.403424 4.696680 3.196267 5.218485 2.585678 5.622255 5.292774 1.537704 6.315710 7.101660 0.000000 7.831247 5.208148 5.623508 3.954659 5.995641 5.600256 2.577571 7.108689 1.544028 5.930213 6.891955 0.000000 2.925408 6.118203 4.578409 6.744230 3.959482 6.947046 6.815968 2.567611 7.823103 8.457389 1.542903 8.310355 0.000000 5.077112 1.114188 2.161922 2.155801 2.811257 2.161324 3.542429 4.154029 4.726734 2.820437 5.174495 6.075142 6.515360 0.000000 4.284209 2.187789 1.107884 2.878077 2.186417 2.792460 2.922574 2.929391 4.345670 4.263240 2.969327 5.088621 4.371389 3.083506 0.000000 4.087959 2.173495 1.111379 3.533187 2.175440 2.694380 4.207908 2.715292 5.663006 4.135051 3.383050 6.637415 4.514037 2.486783 1.772931 0.000000 4.860320 2.183264 2.816863 1.108931 2.753608 3.539157 2.172616 4.262077 2.770977 4.116348 4.970196 4.219220 6.479033 2.461112 3.230116 3.818786 0.000000 6.426288 2.183256 3.534353 1.109022 4.094819 2.846896 2.171378 5.627140 2.785996 2.784702 6.304158 4.223962 7.820785 2.440187 3.894126 4.340254 1.765849 0.000000 2.673047 2.734456 2.172590 3.272340 1.112807 4.164703 4.343099 2.172163 5.323112 5.209337 3.520610 6.572906 4.736669 2.483693 3.086943 2.601799 2.750796 4.027932 0.000000 2.728797 2.975847 2.201202 2.923660 1.107318 4.390889 3.391959 2.165630 4.207269 5.544411 2.793892 5.232244 4.246107 3.331198 2.488470 3.096955 2.323225 3.928063 1.781232 0.000000 6.365653 2.171875 2.699460 3.533767 4.133462 1.109398 4.190653 5.047831 5.662594 2.173365 5.609911 6.622075 6.777409 2.479765 3.052458 2.375339 4.340801 3.835403 4.304369 4.802927 0.000000 6.649435 2.190504 2.788314 2.890703 4.266769 1.108918 2.902467 5.311463 4.355666 2.180398 5.521077 5.073255 6.836291 3.085088 2.578761 3.035235 3.893164 3.283897 4.727079 4.567606 1.771021 0.000000 5.455039 2.880157 2.881635 2.192895 3.401314 3.535911 1.109107 4.489018 2.174005 4.475112 4.385065 2.798827 5.877147 3.875497 2.308774 3.890117 2.548858 3.096594 4.141997 2.885607 4.369147 3.103784 0.000000 6.900655 2.892980 3.607501 2.190957 4.569981 2.861688 1.109005 5.819329 2.174831 3.297484 5.876616 2.793948 7.353864 3.868969 3.199982 4.426816 3.095760 2.530941 5.089785 4.294835 3.888802 2.322485 1.775720 0.000000 2.129692 4.158590 2.786742 5.128855 2.176086 5.090590 5.776456 1.115898 6.983161 6.476621 2.175636 7.914651 2.775200 4.201120 3.262867 2.450815 4.896736 6.050877 2.530144 3.083304 4.792153 5.385358 5.187249 6.308877 0.000000 7.651353 4.262765 5.187778 2.788318 5.568747 4.748612 2.178444 6.974037 1.109458 4.682302 7.228830 2.182574 8.758055 4.843918 5.069427 6.184957 3.076463 2.542981 5.797382 4.943899 5.845514 4.624986 3.088835 2.531203 7.669017 0.000000 6.382419 4.257289 4.713784 2.795085 4.661808 5.183630 2.178311 5.912303 1.109328 5.576224 6.078702 2.182735 7.560398 4.854352 4.558857 5.814316 2.534313 3.112799 4.992099 3.789175 6.176101 5.060994 2.525109 3.089238 6.778869 1.774282 0.000000 2.607686 4.939619 3.593558 5.126053 2.819074 5.979689 5.019646 2.152553 5.815221 7.390637 1.108035 6.288686 2.185523 5.489090 3.255961 4.068225 4.759816 6.221597 3.774010 2.572813 6.158726 5.810632 4.054465 5.719444 3.077636 6.792990 5.465402 0.000000 3.371478 4.308493 2.811520 4.936654 2.783134 4.978568 4.858284 2.164592 6.022869 6.499139 1.106980 6.506745 2.183975 4.949652 2.299906 2.930877 4.925879 6.019501 3.821497 3.071297 4.941458 4.729543 3.928550 5.261893 2.538686 6.931329 5.980985 1.783834 0.000000 7.656082 2.841972 4.250869 3.417776 5.315232 2.199401 4.415509 6.618313 5.443192 1.106832 7.445643 6.637402 8.778204 2.601904 4.802756 4.358800 4.218393 2.916888 5.085233 5.727337 2.570359 3.107899 5.139739 4.139804 6.542864 5.130840 5.970378 7.771782 6.966930 0.000000 8.510512 3.559367 4.733798 4.166453 6.099083 2.197434 4.617814 7.274463 5.733287 1.105738 7.798813 6.593241 9.083720 3.796290 4.932364 4.749681 5.188347 3.842545 6.158457 6.496988 2.479022 2.547466 5.253704 3.938778 7.167855 5.498662 6.505853 8.155540 7.094746 1.786740 0.000000 7.983470 2.941325 4.368654 2.876124 5.508177 2.207864 3.304105 6.894127 4.164456 1.105143 7.434502 5.156162 8.870875 3.283669 4.557449 4.788158 3.893151 2.302045 5.551140 5.632559 3.105760 2.528828 4.185838 2.764932 7.048083 3.788578 4.923847 7.565545 6.855297 1.785971 1.782184 0.000000 8.546153 6.137896 6.601388 4.770778 6.839517 6.591288 3.541301 7.955606 2.205022 6.799177 7.756719 1.105632 9.153869 6.924457 6.121781 7.644848 4.897951 4.909203 7.348415 5.992155 7.638889 6.122088 3.814151 3.811712 8.816618 2.531970 2.531096 7.064015 7.457493 7.439813 7.474344 5.941965 0.000000 8.511277 5.380074 5.894540 4.279066 6.517923 5.457926 2.844728 7.639893 2.197980 5.663753 7.384984 1.106533 8.791431 6.302612 5.293333 6.816558 4.787405 4.444645 7.119150 5.889037 6.472305 4.805164 3.164783 2.608025 8.346654 2.548173 3.108815 6.892793 6.851285 6.484576 6.166593 4.855434 1.787378 0.000000 7.383165 5.374873 5.478085 4.283134 5.756440 5.841547 2.843757 6.677242 2.198163 6.426248 6.254430 1.106597 7.589410 6.310140 4.801753 6.478635 4.456227 4.795617 6.475516 4.952416 6.772947 5.227214 2.612100 3.154399 7.530414 3.108923 2.549646 5.578450 5.879686 7.170871 7.083854 5.789867 1.787202 1.785584 0.000000 3.899088 6.783036 5.256281 7.316025 4.777626 7.510902 7.166601 3.527183 8.108900 9.037072 2.198654 8.396556 1.105398 7.306464 4.838276 5.250683 7.107244 8.416118 5.657123 4.920324 7.385076 7.248217 6.145361 7.646545 3.805141 9.107079 7.887159 2.521977 2.546310 9.463431 9.613134 9.395480 9.221775 8.843769 7.571285 0.000000 2.559405 6.667397 5.178132 7.206965 4.264301 7.653539 7.384064 2.798983 8.278639 9.120947 2.183681 8.832210 1.102748 6.943514 5.119990 5.169186 6.784485 8.261419 4.874532 4.474942 7.512000 7.640497 6.481460 8.035278 3.081698 9.198988 7.878918 2.547701 3.098130 9.348284 9.820409 9.512376 9.600850 9.415727 8.120922 1.793421 0.000000 3.388577 6.244671 4.699655 7.096742 4.280687 6.923340 7.282946 2.859001 8.430248 8.440178 2.198135 8.980865 1.106924 6.566713 4.585154 4.368712 6.929464 8.135976 4.962312 4.807390 6.579241 6.866411 6.404958 7.720074 2.612251 9.310577 8.252588 3.110833 2.532581 8.724488 8.981082 8.978843 9.885671 9.374969 8.316527 1.787624 1.787249 0.000000 0.990899 5.037351 4.052466 5.482166 2.622884 6.391282 6.294207 2.029170 7.096274 7.547087 3.276798 8.166387 3.833233 4.828534 4.673737 4.220622 4.779571 6.298940 2.377270 2.967940 6.371161 6.827607 5.819374 7.130851 2.414489 7.723885 6.538244 3.511268 4.140473 7.417402 8.448625 7.911832 8.852429 8.856179 7.836309 4.849420 3.440932 4.142778 0.000000 C12H26O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:12,10,13,9,6,11,7,4,3,5,2,8,1/rA:39OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s1s5;s7;s6;s8;s9;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s11;s11;s10;s10;s10;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8107029 0.3233063 0.2645141 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= 8515 NPrTT= 41392 LenC2= 7813 LenP2D= 25166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.66D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 180 180 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -546.923313866001 -547.040049644131 -0.116735778131 -547.326825477828 -0.286775833697 -547.330858857590 -0.004033379761 -547.335952879343 -0.005094021754 -547.336008019987 -0.000055140644 -547.336013256809 -0.000005236823 -547.336298765238 -0.000285508429 -547.336299070165 -0.000000304927 -547.336299071258 -0.000000001093 -547.336299108963 -0.000000037705 -547.336299109697 -0.000000000734 -547.336299109807 -0.000000000109 -547.336299109806 0.000000000001 -547.336299110 14 5.442544283741e+02 -2.955822085999e+03 1.021901768896e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854543. IVT= 120860 IEndB= 120860 NGot= 2818572288 MDV= 2679781898 LenX= 2679781898 LenY= 2679748333 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= 16653 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 2818571712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141744880. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 6.84D-15 1.00D-09 XBig12= 1.09D+02 1.78D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 6.84D-15 1.00D-09 XBig12= 9.53D+00 3.47D-01. 117 vectors produced by pass 2 Test12= 6.84D-15 1.00D-09 XBig12= 1.96D-02 1.20D-02. 116 vectors produced by pass 3 Test12= 6.84D-15 1.00D-09 XBig12= 2.46D-06 9.41D-05. 38 vectors produced by pass 4 Test12= 6.84D-15 1.00D-09 XBig12= 7.71D-11 7.83D-07. 3 vectors produced by pass 5 Test12= 6.84D-15 1.00D-09 XBig12= 1.92D-15 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 508 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.946 -3.157 132.978 0.183 -0.811 120.518 202.517 -3.870 201.063 -2.818 0.088 202.138 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1536.900S 2017-07-13T14:12:19.000+02:00 -18.74781 -9.94111 -9.89598 -9.88991 -9.88874 -9.88671 -9.88647 -9.88434 -9.88353 -9.88272 -9.87964 -9.87779 -9.86931 -0.91391 -0.74162 -0.71097 -0.69846 -0.67105 -0.64807 -0.61719 -0.57683 -0.56021 -0.53564 -0.51774 -0.50521 -0.47908 -0.45312 -0.41862 -0.41386 -0.39579 -0.38644 -0.37708 -0.36895 -0.36392 -0.35644 -0.35341 -0.34282 -0.33425 -0.32575 -0.31743 -0.30577 -0.30007 -0.29540 -0.29303 -0.28854 -0.28734 -0.28156 -0.27856 -0.26839 -0.26013 -0.25780 -0.25309 -0.20787 0.05068 0.07128 0.08444 0.08705 0.08996 0.10481 0.11292 0.11396 0.12110 0.12538 0.13549 0.14011 0.14619 0.14782 0.15110 0.15981 0.16204 0.16394 0.17521 0.17813 0.17967 0.18190 0.18411 0.18610 0.19030 0.19505 0.19835 0.20186 0.21240 0.21512 0.21805 0.22711 0.23230 0.23500 0.24990 0.25780 0.26064 0.27147 0.27666 0.27873 0.28846 0.29618 0.30069 0.30291 0.32131 0.32789 0.33131 0.33906 0.34472 0.34815 0.35648 0.36420 0.38674 0.39798 0.40079 0.42913 0.43470 0.43870 0.44162 0.45408 0.47144 0.47910 0.48374 0.49109 0.50996 0.52105 0.53950 0.54454 0.58475 0.58631 0.62025 0.62901 0.68203 0.69183 0.75454 0.77763 0.80932 0.85358 0.87085 0.88370 0.89766 0.92544 0.93594 0.95422 0.97085 0.98555 0.98864 1.01412 1.03050 1.03260 1.04979 1.06230 1.07318 1.07536 1.08843 1.09520 1.10522 1.11436 1.11774 1.13339 1.15822 1.16414 1.18021 1.18280 1.20473 1.21833 1.23420 1.26109 1.29803 1.30927 1.33789 1.37462 1.40239 1.46232 1.52384 1.70565 22.46475 22.51638 22.55492 22.60193 22.61639 22.63652 22.65586 22.67535 22.67917 22.68651 22.69149 22.70394 41.52269 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.459274 0.014673 -0.445904 -0.435429 -0.433488 -0.405642 -0.387405 -0.025418 -0.344591 -0.718398 -0.375977 -0.698723 -0.702130 0.178872 0.214440 0.183250 0.204917 0.198383 0.181970 0.221748 0.193268 0.203840 0.200204 0.200000 0.166436 0.192178 0.194103 0.207396 0.209100 0.211321 0.214562 0.219911 0.215904 0.209181 0.210185 0.208879 0.251151 0.197669 0.328837 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.130437 0.193545 -0.048214 -0.032128 -0.029770 -0.008534 0.012799 0.141018 0.041690 -0.072603 0.040519 -0.063453 -0.044431 0.00000 5.53877342e-01 -5.71322728e-01 4.39390378e-02 1.48946163e+02 -3.15733750e+00 1.32978149e+02 1.82588333e-01 -8.10698535e-01 1.20517898e+02 -8.6082 -7.1427 -0.0009 -0.0007 -0.0007 13.0251 24.4929 29.4210 58.3394 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.9578 28.5508 58.2485 63.2514 73.7999 93.3174 110.0245 131.2326 145.2217 172.3561 193.9464 216.6604 224.3740 241.2514 244.0939 264.0228 300.5931 308.7456 326.5588 382.5096 407.0443 439.9658 498.8080 519.9350 545.2410 726.2577 747.5905 761.1870 777.6471 786.0901 808.6025 854.9268 894.5851 898.5556 929.9042 937.9385 972.4165 992.1282 1024.3204 1034.9604 1042.9460 1044.6849 1058.8935 1064.3885 1075.1859 1085.4048 1097.1728 1141.5610 1154.5311 1157.8349 1182.7628 1219.0235 1221.8951 1237.4386 1252.1118 1260.4140 1277.7093 1280.4711 1283.8496 1291.2665 1300.2476 1314.8325 1323.0957 1337.1910 1345.3539 1349.8863 1356.3515 1363.1465 1381.0868 1389.0225 1389.4495 1397.3917 1450.8481 1457.2050 1466.5435 1467.3820 1470.9080 1472.1002 1476.1237 1478.2156 1478.6358 1483.5232 1487.1465 1488.7568 1495.9926 2911.0130 2927.2909 2944.0245 2954.2886 2960.1250 2964.8840 2968.6283 2971.1973 2973.4964 2976.1715 2979.0181 2984.4275 2995.9665 3006.0628 3010.2990 3015.8079 3034.1465 3038.2292 3040.2808 3066.5029 3067.0073 3069.6440 3070.4330 3073.6754 3099.6064 3556.0527 3.2096 3.6442 2.6316 1.6367 2.1512 2.5244 2.5360 2.7761 2.2498 1.7676 1.7766 1.4173 1.1496 2.8356 1.3608 2.5887 1.4442 1.6728 2.5621 2.8150 2.6142 2.4239 3.0439 2.5845 2.2104 1.0862 1.3015 1.4004 1.5275 1.4105 1.5867 1.7005 1.6765 1.6719 2.3097 1.5306 1.5638 2.0851 1.8038 2.8590 1.4191 2.2852 1.9693 2.3983 2.1798 1.8084 1.7542 2.3799 2.0956 1.9263 1.6461 1.3706 1.3253 1.3055 1.3205 1.1860 1.2438 1.1465 1.1578 1.0628 1.2285 1.3040 1.3401 1.3980 1.4525 1.4979 1.5575 1.4712 1.3144 1.2161 1.2200 1.5194 1.0799 1.0878 1.0641 1.0680 1.0745 1.0443 1.0434 1.0646 1.0646 1.0695 1.0770 1.0559 1.0714 1.0834 1.0810 1.0644 1.0626 1.0580 1.0604 1.0573 1.0382 1.0448 1.0534 1.0378 1.0595 1.0974 1.0956 1.1008 1.0986 1.1016 1.1014 1.0996 1.0995 1.1004 1.0994 1.0992 1.0995 1.0996 1.0660 0.0010 0.0018 0.0053 0.0039 0.0069 0.0130 0.0181 0.0282 0.0280 0.0309 0.0394 0.0392 0.0341 0.0972 0.0478 0.1063 0.0769 0.0940 0.1610 0.2427 0.2552 0.2764 0.4462 0.4116 0.3872 0.3376 0.4286 0.4781 0.5442 0.5135 0.6113 0.7323 0.7905 0.7954 1.1768 0.7934 0.8713 1.2092 1.1151 1.8043 0.9095 1.4694 1.3010 1.6008 1.4847 1.2553 1.2442 1.8273 1.6458 1.5215 1.3567 1.2000 1.1658 1.1778 1.2197 1.1101 1.1963 1.1076 1.1243 1.0441 1.2237 1.3282 1.3822 1.4728 1.5490 1.6082 1.6882 1.6107 1.4771 1.3824 1.3877 1.7481 1.3393 1.3609 1.3485 1.3549 1.3697 1.3334 1.3394 1.3706 1.3714 1.3869 1.4033 1.3788 1.4128 5.4093 5.4578 5.4356 5.4641 5.4620 5.4921 5.4899 5.3998 5.4426 5.4974 5.4265 5.5602 5.8034 5.8329 5.8770 5.8870 5.9752 5.9904 5.9882 6.0917 6.0989 6.1034 6.1057 6.1202 6.2243 7.9419 0.1941 0.1484 0.3138 0.0026 0.1365 0.2779 0.1725 0.5836 1.1743 0.0476 1.0429 2.2549 0.1968 2.7553 0.0434 0.0279 72.4448 66.6600 15.8306 0.2952 3.2685 8.2917 5.4554 2.3214 5.3677 12.2520 0.0936 2.0396 5.4737 4.4109 0.7928 8.4351 5.1760 6.7116 81.1119 6.9435 3.3182 1.4270 4.6186 3.6000 2.5260 6.6260 2.5951 15.3510 6.2063 4.9256 3.2015 18.2979 8.6828 7.2403 5.7569 0.2709 26.4793 1.0556 1.8222 3.1414 1.8150 0.9624 3.6513 0.8731 0.2979 3.9328 7.4610 7.7583 4.8373 4.2795 1.7337 4.0841 4.6466 15.9179 8.0100 27.8261 3.8090 4.0827 2.8505 1.0472 0.7054 9.9515 13.5775 6.7864 4.9751 23.1870 17.3935 12.2885 5.1096 50.6432 22.3431 26.5799 27.5099 9.1028 4.0997 50.5066 33.2626 45.0796 102.5280 47.2072 17.1590 3.6240 4.0966 4.8020 27.3848 80.0746 67.4041 37.8716 35.3579 108.7007 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