Gaussian 09 GINC-KIMIK2031 CBGUSER 000209699 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 255.16536099999985 0 1 AuxInfo=1/0/N:13,16,17,12,11,14,15,10,8,6,7,9,4,5,3,2,1/E:(2,3)(6,7)(13,14)/CRV:16.4,17.1/rA:44S1P4OOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s6;s3s7;s8;s10;s9;s11;s4;s5;s14;s15;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20764.inp" -scrdir="/scratch/" chk=000209699.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 000209699 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 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 5 6 6 6 6 7 7 7 8 8 8 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 2 3 4 5 9 14 15 7 8 18 19 9 20 21 10 22 23 12 24 11 25 26 13 27 28 29 30 31 32 33 34 16 35 36 17 37 38 39 40 41 42 43 44 1.9131 1.6303 1.6399 1.6382 1.4771 1.4668 1.4669 1.533 1.5341 1.1091 1.1075 1.5325 1.1062 1.1119 1.5345 1.1069 1.1072 1.5209 1.1148 1.5351 1.1071 1.1072 1.5271 1.1076 1.1076 1.0987 1.0949 1.1017 1.096 1.096 1.0956 1.5168 1.1069 1.1081 1.5167 1.1069 1.108 1.0982 1.0997 1.0958 1.0986 1.0997 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 1 1 1 3 3 4 2 2 2 7 7 7 8 8 18 6 6 6 9 9 20 6 6 6 10 10 22 3 3 3 7 7 12 8 8 8 11 11 25 10 10 10 13 13 27 9 9 9 29 29 30 11 11 11 32 32 33 4 4 4 16 16 35 5 5 5 17 17 37 14 14 14 39 39 40 15 15 15 42 42 43 2 2 2 2 2 2 3 4 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 4 5 4 5 5 9 14 15 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 7 12 24 12 24 24 11 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 16 35 36 35 36 36 17 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 116.5863 116.4541 116.4858 102.2212 101.478 101.1142 117.8437 116.0447 116.0903 111.4122 109.5172 110.1629 110.0162 109.9521 105.6187 111.7717 110.469 109.8926 110.0609 108.5916 105.8674 111.3007 109.9772 109.8688 109.8611 109.857 105.8312 101.833 107.3379 110.2043 113.3885 111.7263 111.7832 111.505 109.9835 109.9604 109.8099 109.8154 105.599 111.6865 109.8716 109.867 109.6986 109.7027 105.8472 111.3361 111.6969 112.0226 108.0791 105.9728 107.4494 111.6033 111.6061 111.2116 107.317 107.4336 107.4394 102.8505 108.737 109.6597 112.1138 112.1146 111.0028 102.7994 108.9249 109.4639 112.1101 112.1417 111.0322 111.3165 110.9325 111.4531 106.6027 108.1844 108.1589 111.2292 110.9704 111.4992 106.4694 108.2385 108.2385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 2 8 8 8 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 3 3 3 7 7 7 24 24 24 8 8 8 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 4 4 4 35 35 35 36 36 36 5 5 5 37 37 37 38 38 38 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 3 3 3 4 4 4 5 5 5 9 9 9 14 14 14 15 15 15 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 9 9 9 14 14 14 15 15 15 7 12 24 16 35 36 17 37 38 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 3 12 24 3 12 24 3 12 24 11 25 26 11 25 26 11 25 26 29 30 31 29 30 31 29 30 31 13 27 28 13 27 28 13 27 28 32 33 34 32 33 34 32 33 34 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 -55.8997 72.2781 176.4742 -52.5757 179.1626 74.6824 -52.3935 75.2977 -179.6308 152.336 -88.304 33.6433 178.1675 -62.8132 58.7261 -179.9961 -60.9229 60.6491 178.6812 -58.4074 58.0429 56.7383 179.6497 -63.8999 -59.0119 63.8995 -179.6501 179.836 57.8486 -58.256 -58.5104 179.5022 63.3976 57.4077 -64.5797 179.3157 -85.0473 159.9698 32.5554 151.8096 36.8267 -90.5877 36.3463 -78.6366 153.949 179.7769 -58.1586 57.7214 -58.1684 63.8961 179.7761 57.8621 179.9265 -64.1934 -54.3511 -175.2808 64.1175 57.3075 -63.6222 175.7761 -175.3078 63.7625 -56.8392 179.9518 57.9836 -58.0781 57.7873 -64.1809 179.7574 -57.909 -179.8772 64.0611 -60.0624 60.0153 179.9811 62.0053 -177.9169 -57.9512 177.873 -62.0493 57.9165 -63.2747 55.2576 175.8433 -179.9115 -61.3792 59.2065 54.447 172.9792 -66.435 -61.6962 56.6372 177.3814 -178.5225 -60.1891 60.555 55.7781 174.1115 -65.1444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 264 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 44 44 44 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= 64697 LenC2= 11410 LenP2D= 33680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.72D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00141 0.00251 0.00300 0.00306 0.00335 0.00355 0.00405 0.00500 0.00527 0.00570 0.00635 0.00774 0.00980 0.02497 0.03236 0.03415 0.03432 0.03492 0.03554 0.04178 0.04764 0.04772 0.04778 0.04809 0.04838 0.05283 0.05305 0.05482 0.05543 0.05571 0.05661 0.05694 0.05714 0.05733 0.05783 0.05802 0.05992 0.06056 0.08017 0.08328 0.08394 0.08422 0.08482 0.08679 0.10958 0.11514 0.12022 0.12171 0.12226 0.12288 0.12484 0.12619 0.13109 0.13374 0.13645 0.15149 0.15578 0.15928 0.15963 0.15986 0.16000 0.16008 0.16013 0.16023 0.16076 0.16099 0.16209 0.16378 0.17244 0.18128 0.19696 0.20576 0.21333 0.21529 0.21884 0.21949 0.21977 0.22154 0.22861 0.23614 0.25712 0.27925 0.29006 0.29111 0.29257 0.29306 0.29732 0.30191 0.30635 0.30836 0.31451 0.32212 0.32476 0.32560 0.32795 0.32839 0.32857 0.32872 0.32886 0.32900 0.32917 0.32920 0.32931 0.32962 0.33110 0.33256 0.33532 0.33698 0.33722 0.33771 0.33855 0.34070 0.34108 0.34139 0.34153 0.34181 0.34370 0.34511 0.34800 0.36532 0.39216 0.40210 0.42329 0.44326 0.47336 RFO step: Lambda=-7.62666076D-09. 1 2 3 0.00371230 0.00001099 0.00000000 0.00000893 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 3.92265 3.24725 3.25908 3.26274 2.85169 2.82636 2.82270 2.91650 2.91972 2.09238 2.09769 2.90159 2.09689 2.09363 2.92010 2.09869 2.09810 2.89707 2.09877 2.92136 2.09820 2.09805 2.91784 2.09615 2.09635 2.08618 2.08968 2.08602 2.09098 2.09105 2.08936 2.88239 2.08966 2.09260 2.88251 2.09139 2.09238 2.08472 2.08432 2.08966 2.08479 2.08435 2.08966 2.05200 2.05146 2.04289 1.76573 1.76023 1.73708 2.08814 2.05802 2.06354 1.96778 1.90082 1.91003 1.91386 1.90746 1.86082 1.99094 1.91479 1.92076 1.87318 1.89525 1.86417 1.97525 1.90876 1.90876 1.90587 1.90703 1.85427 1.83541 1.90378 1.87006 1.99040 1.92551 1.93235 1.97813 1.90783 1.90836 1.90537 1.90607 1.85397 1.97191 1.90419 1.90574 1.91215 1.91181 1.85433 1.92788 1.91944 1.93975 1.89703 1.88753 1.89114 1.93702 1.93685 1.94703 1.87773 1.88128 1.88112 1.85102 1.89127 1.90013 1.95360 1.95668 1.90865 1.85267 1.89429 1.90114 1.95102 1.95699 1.90563 1.93253 1.93162 1.91541 1.89461 1.89468 1.89411 1.93257 1.93223 1.91537 1.89462 1.89403 1.89412 -0.60595 1.65255 -2.84863 -0.87200 -3.13084 1.35177 -0.79080 1.45776 -3.02032 2.67574 -1.46581 0.62674 3.01486 -1.16809 0.90624 3.00250 -1.18097 0.89203 -3.09195 -0.99002 1.05624 1.06284 -3.11842 -1.07216 -0.96516 1.13677 -3.10016 -3.13583 1.01846 -1.00544 -1.01480 3.13948 1.11559 1.01912 -1.10978 -3.13368 -1.12350 3.07485 0.88745 3.03465 0.94982 -1.23758 1.02542 -1.05941 3.03638 -3.12422 -0.99467 1.02811 -0.99371 1.13584 -3.12455 1.02760 -3.12603 -1.10324 -1.05182 3.13748 1.04335 0.99394 -1.09995 3.08911 -3.10547 1.08383 -1.01030 3.14079 1.00941 -1.01033 1.00987 -1.12152 -3.14125 -1.01027 3.14153 1.12179 -1.04243 1.04455 -3.14069 1.08448 -3.11171 -1.01377 3.11210 -1.08410 1.01384 -1.06185 1.03995 3.13000 -3.12110 -1.01930 1.07075 1.00979 3.11159 -1.08154 -1.06651 1.03573 3.12615 -3.12901 -1.02678 1.06365 1.00755 3.10979 -1.08298 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 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 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 0.00001 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 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0.00030 0.00030 0.00031 0.00030 0.00031 0.00029 0.00029 0.00030 0.00005 0.00007 0.00003 0.00004 0.00006 0.00002 0.00006 0.00008 0.00005 0.00001 0.00003 0.00002 0.00001 0.00003 0.00002 0.00000 0.00002 0.00001 0.00004 0.00004 0.00004 0.00001 0.00001 0.00001 0.00004 0.00004 0.00004 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00015 -0.00015 -0.00017 -0.00015 -0.00016 -0.00018 -0.00014 -0.00014 -0.00016 -0.00012 -0.00012 -0.00013 -0.00015 -0.00016 -0.00017 -0.00013 -0.00013 -0.00014 -0.00004 0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00004 -0.00007 -0.00007 0.00003 -0.00010 0.00005 -0.00005 -0.00005 0.00006 -0.00002 0.00012 -0.00007 -0.00003 0.00008 -0.00007 0.00001 -0.00016 0.00016 -0.00002 0.00002 -0.00011 0.00013 -0.00001 -0.00002 -0.00001 0.00014 0.00000 0.00000 -0.00002 -0.00012 0.00000 -0.00001 -0.00004 0.00001 -0.00003 0.00005 0.00002 0.00002 -0.00006 0.00007 0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00004 0.00002 -0.00004 0.00000 -0.00005 0.00012 -0.00006 0.00002 0.00002 -0.00005 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00034 -0.00034 -0.00034 -0.00057 -0.00054 -0.00047 0.00089 0.00087 0.00080 0.00012 0.00019 0.00019 -0.00044 -0.00043 -0.00042 0.00211 0.00217 0.00215 0.00341 0.00320 0.00314 0.00325 0.00305 0.00299 0.00327 0.00306 0.00300 0.00140 0.00148 0.00148 0.00152 0.00160 0.00160 0.00152 0.00159 0.00160 0.00147 0.00138 0.00149 0.00163 0.00154 0.00164 0.00165 0.00156 0.00167 0.00197 0.00190 0.00190 0.00184 0.00176 0.00177 0.00181 0.00173 0.00174 0.00036 0.00037 0.00035 0.00053 0.00054 0.00052 0.00035 0.00037 0.00034 0.00039 0.00041 0.00040 0.00047 0.00048 0.00048 0.00043 0.00045 0.00045 0.00057 0.00059 0.00059 0.00051 0.00053 0.00053 0.00049 0.00052 0.00051 -0.00016 -0.00014 -0.00017 -0.00014 -0.00013 -0.00015 -0.00012 -0.00011 -0.00013 0.00015 0.00014 0.00017 0.00002 0.00001 0.00004 0.00006 0.00005 0.00008 3.92261 3.24726 3.25908 3.26271 2.85169 2.82634 2.82270 2.91652 2.91973 2.09236 2.09770 2.90156 2.09691 2.09363 2.92010 2.09869 2.09811 2.89709 2.09877 2.92135 2.09822 2.09804 2.91784 2.09615 2.09636 2.08618 2.08968 2.08602 2.09098 2.09105 2.08937 2.88240 2.08966 2.09261 2.88250 2.09140 2.09236 2.08471 2.08432 2.08966 2.08478 2.08435 2.08966 2.05201 2.05150 2.04293 1.76566 1.76016 1.73711 2.08804 2.05807 2.06349 1.96773 1.90088 1.91001 1.91398 1.90739 1.86080 1.99102 1.91472 1.92077 1.87302 1.89540 1.86415 1.97527 1.90865 1.90888 1.90586 1.90701 1.85426 1.83555 1.90379 1.87006 1.99038 1.92539 1.93235 1.97812 1.90779 1.90837 1.90534 1.90612 1.85399 1.97192 1.90413 1.90580 1.91216 1.91177 1.85433 1.92787 1.91944 1.93975 1.89702 1.88753 1.89116 1.93701 1.93686 1.94702 1.87775 1.88128 1.88111 1.85104 1.89123 1.90017 1.95362 1.95664 1.90865 1.85262 1.89441 1.90108 1.95104 1.95701 1.90557 1.93254 1.93162 1.91541 1.89462 1.89469 1.89410 1.93256 1.93225 1.91537 1.89461 1.89402 1.89414 -0.60629 1.65221 -2.84897 -0.87257 -3.13139 1.35130 -0.78991 1.45864 -3.01952 2.67586 -1.46562 0.62693 3.01441 -1.16851 0.90582 3.00461 -1.17880 0.89418 -3.08854 -0.98682 1.05938 1.06609 -3.11538 -1.06918 -0.96189 1.13982 -3.09716 -3.13443 1.01993 -1.00396 -1.01328 3.14108 1.11719 1.02063 -1.10819 -3.13208 -1.12203 3.07623 0.88894 3.03628 0.95135 -1.23594 1.02707 -1.05785 3.03805 -3.12226 -0.99278 1.03002 -0.99187 1.13761 -3.12278 1.02941 -3.12430 -1.10150 -1.05147 3.13785 1.04370 0.99447 -1.09940 3.08963 -3.10512 1.08420 -1.00996 3.14118 1.00981 -1.00993 1.01034 -1.12103 -3.14077 -1.00984 -3.14121 1.12224 -1.04187 1.04515 -3.14011 1.08500 -3.11118 -1.01325 3.11259 -1.08358 1.01435 -1.06201 1.03980 3.12983 -3.12124 -1.01943 1.07060 1.00967 3.11148 -1.08167 -1.06637 1.03587 3.12632 -3.12899 -1.02676 1.06369 1.00761 3.10984 -1.08290 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.019018 0.003712 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.090947e-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 R39 R40 R41 R42 R43 1 2 2 2 3 4 5 6 6 6 6 7 7 7 8 8 8 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 2 3 4 5 9 14 15 7 8 18 19 9 20 21 10 22 23 12 24 11 25 26 13 27 28 29 30 31 32 33 34 16 35 36 17 37 38 39 40 41 42 43 44 2.0758 1.7184 1.7246 1.7266 1.509 1.4956 1.4937 1.5433 1.5451 1.1072 1.1101 1.5355 1.1096 1.1079 1.5453 1.1106 1.1103 1.5331 1.1106 1.5459 1.1103 1.1102 1.5441 1.1092 1.1093 1.104 1.1058 1.1039 1.1065 1.1065 1.1056 1.5253 1.1058 1.1074 1.5254 1.1067 1.1072 1.1032 1.103 1.1058 1.1032 1.103 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 1 1 1 3 3 4 2 2 2 7 7 7 8 8 18 6 6 6 9 9 20 6 6 6 10 10 22 3 3 3 7 7 12 8 8 8 11 11 25 10 10 10 13 13 27 9 9 9 29 29 30 11 11 11 32 32 33 4 4 4 16 16 35 5 5 5 17 17 37 14 14 14 39 39 40 15 15 15 42 42 43 2 2 2 2 2 2 3 4 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 4 5 4 5 5 9 14 15 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 7 12 24 12 24 24 11 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 16 35 36 35 36 36 17 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 117.5711 117.5399 117.0488 101.1689 100.8536 99.5272 119.6414 117.9159 118.2322 112.7456 108.9091 109.4366 109.6559 109.2895 106.6172 114.0727 109.7094 110.0516 107.3255 108.5898 106.8088 113.1733 109.3637 109.3638 109.1983 109.2646 106.242 105.161 109.0787 107.1464 114.0416 110.3237 110.7152 113.3387 109.3106 109.341 109.1694 109.2099 106.2246 112.982 109.1021 109.1906 109.5579 109.5385 106.2453 110.4596 109.9759 111.1394 108.6915 108.1474 108.3541 110.983 110.9732 111.5566 107.5861 107.7896 107.7803 106.0555 108.3617 108.8695 111.933 112.1095 109.3577 106.1501 108.5347 108.9271 111.785 112.1272 109.1845 110.7258 110.6738 109.7451 108.5533 108.5571 108.5246 110.7282 110.7087 109.7424 108.5536 108.5201 108.5252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 2 8 8 8 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 3 3 3 7 7 7 24 24 24 8 8 8 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 4 4 4 35 35 35 36 36 36 5 5 5 37 37 37 38 38 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 3 3 3 4 4 4 5 5 5 9 9 9 14 14 14 15 15 15 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 9 9 9 14 14 14 15 15 15 7 12 24 16 35 36 17 37 38 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 3 12 24 3 12 24 3 12 24 11 25 26 11 25 26 11 25 26 29 30 31 29 30 31 29 30 31 13 27 28 13 27 28 13 27 28 32 33 34 32 33 34 32 33 34 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 -34.7185 94.684 -163.2147 -49.9618 -179.3842 77.4508 -45.3097 83.5236 -173.0517 153.3084 -83.9848 35.9094 172.7385 -66.9264 51.9239 172.0305 -67.6648 51.1097 -177.1555 -56.7241 60.5179 60.8962 -178.6724 -61.4305 -55.2994 65.1319 -177.6261 -179.6697 58.3532 -57.6074 -58.1438 179.8792 63.9185 58.3912 -63.5859 -179.5465 -64.3719 176.1759 50.8473 173.8727 54.4204 -70.9081 58.7524 -60.6999 173.9716 -179.0049 -56.9906 58.9066 -56.9353 65.079 -179.0238 58.8774 -179.1083 -63.2112 -60.265 179.7641 59.7795 56.9486 -63.0222 176.9932 -177.9305 62.0987 -57.8859 179.9542 57.8348 -57.8876 57.8613 -64.2582 -179.9806 -57.8842 -180.0037 64.2739 -59.7271 59.8486 -179.9485 62.1364 -178.2879 -58.085 178.3099 -62.1144 58.0885 -60.8396 59.5846 179.336 -178.8261 -58.4018 61.3495 57.8568 178.2811 -61.9676 -61.1067 59.3427 179.115 -179.2793 -58.8299 60.9424 57.7282 178.1776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 255.16536099999985 AuxInfo=1/0/N:13,16,17,12,11,14,15,10,8,6,7,9,4,5,3,2,1/E:(2,3)(6,7)(13,14)/CRV:16.4,17.1/rA:44S1P4OOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s6;s3s7;s8;s10;s9;s11;s4;s5;s14;s15;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.913135 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2.180437 2.180028 2.799457 2.811605 4.248385 4.218741 5.271914 7.059229 4.842980 8.157245 6.209596 1.777969 0.000000 5.433505 4.870284 3.379617 5.670963 5.937011 2.183642 1.109626 2.795198 2.145615 4.243467 5.263044 2.749348 6.670959 7.078585 6.269279 7.759934 7.608307 3.091643 2.549010 0.000000 5.528294 4.331746 2.617413 4.996038 5.017972 2.186753 1.107903 2.829692 2.160944 4.265060 5.305782 2.817824 6.704125 6.486981 5.444331 7.131392 6.585107 2.518998 3.100310 1.780373 0.000000 6.860367 6.437074 4.985185 7.601880 7.041821 2.181382 2.803358 1.110580 4.225344 2.179413 2.802736 5.232061 4.244048 9.007417 6.850200 9.891096 8.023987 3.097517 2.533204 2.568102 3.166466 0.000000 6.978424 6.078839 4.530784 7.148799 6.327486 2.181151 2.797359 1.110267 4.250408 2.180040 2.818861 5.280718 4.255523 8.591390 6.146454 9.443283 7.102701 2.539314 3.096384 3.106696 2.600318 1.776465 0.000000 2.916757 2.829428 2.121062 3.859222 4.261690 2.779075 2.185332 4.220806 1.110619 5.241989 6.648957 2.188216 7.773750 5.054757 4.715373 5.987681 6.203280 3.099345 2.535867 2.560266 3.087949 4.415379 4.764203 0.000000 6.637845 6.595251 5.592955 8.122613 6.841038 2.801139 4.242946 2.180677 5.268192 1.110321 2.179431 6.654660 2.802041 9.353102 6.132613 10.523682 7.175999 3.125222 2.575464 4.445900 4.795826 2.541536 3.096025 5.111198 0.000000 6.787159 6.271513 5.212917 7.722846 6.130261 2.816600 4.249853 2.181009 5.304978 1.110239 2.179896 6.706452 2.802827 8.977445 5.364869 10.125938 6.156639 2.596415 3.149851 4.783375 4.449671 3.095890 2.530069 5.434573 1.776034 0.000000 8.830421 8.515168 7.182651 9.837277 8.792986 4.243758 5.265709 2.807881 6.661326 2.177753 1.109237 7.774270 2.182019 11.205015 8.243264 12.199597 9.182673 4.787642 4.427955 5.138237 5.487867 2.570159 3.143461 6.761463 2.532292 3.093173 0.000000 8.945266 8.269321 6.893176 9.512279 8.254620 4.255881 5.273132 2.809730 6.692442 2.178979 1.109342 7.820545 2.181846 10.895848 7.691691 11.860634 8.412661 4.462738 4.786497 5.434309 5.190093 3.120228 2.589807 7.010943 3.093778 2.534337 1.774691 0.000000 5.157793 3.907273 2.731155 3.697756 5.085764 4.279768 2.815763 5.298080 2.179949 6.717873 7.850148 1.103959 9.233828 5.055829 6.097012 5.266620 7.263396 4.509931 4.784866 3.066116 2.608382 5.440272 5.201815 3.104982 7.048062 6.876649 7.939217 7.789414 0.000000 4.956878 4.431156 3.443546 4.533132 5.926227 4.264229 2.856117 5.286468 2.175176 6.683964 7.816061 1.105810 9.186615 5.745060 6.761385 6.069312 8.122079 4.821619 4.408265 2.578699 3.228086 5.140258 5.500044 2.540826 6.777675 7.065127 7.708179 7.963723 1.795547 0.000000 3.914555 3.159867 2.737453 2.861501 4.718173 4.767187 3.527976 6.076347 2.188477 7.343283 8.649603 1.103873 9.917871 3.978987 5.801007 4.300019 7.079804 4.948373 4.902275 3.777383 3.807444 6.220932 6.260077 2.530428 7.427266 7.476303 8.740879 8.784568 1.787842 1.791676 0.000000 9.083353 9.058270 8.085087 10.609388 9.053866 5.309127 6.711484 4.283283 7.848250 2.842832 2.198189 9.206156 1.106500 11.816637 8.123384 13.021605 8.876130 5.495935 5.190531 6.835359 7.087802 4.470345 4.818891 7.726264 2.615294 3.164430 2.548336 3.108318 9.512550 9.290629 10.018842 0.000000 9.195636 8.825968 7.827229 10.306681 8.528554 5.318662 6.717060 4.284241 7.874590 2.843645 2.198093 9.245214 1.106537 11.521893 7.559462 12.702402 8.071784 5.213389 5.501275 7.061681 6.858081 4.809435 4.474933 7.946636 3.165134 2.617078 3.108348 2.547825 9.386788 9.504709 10.056943 1.785675 0.000000 10.353413 10.037966 8.876811 11.470375 9.944197 6.096546 7.351024 4.781198 8.665966 3.540094 2.204778 9.920542 1.105643 12.762599 9.094514 13.872129 9.722708 6.276019 6.259528 7.444996 7.487898 4.930255 4.946879 8.743760 3.818481 3.819690 2.530496 2.530269 10.048648 10.002567 10.828335 1.787272 1.787195 0.000000 4.023153 3.033192 4.451024 2.121733 2.982435 7.288507 6.835208 8.729779 5.553782 9.453246 10.921296 5.631245 11.786202 1.105802 4.246429 2.193020 4.667653 6.676751 7.404944 7.676503 6.927941 9.397263 8.839826 5.671719 9.527941 9.004099 11.450242 11.020698 5.797803 6.614426 4.895467 11.887323 11.471419 12.821886 0.000000 3.130790 2.921102 4.398195 2.129430 3.738350 7.105252 6.540173 8.629907 5.072791 9.432498 10.940943 4.997701 11.860817 1.107355 4.902694 2.196405 5.733647 6.723190 7.017337 7.195058 6.858680 9.126791 8.907366 4.933605 9.353393 9.164815 11.323667 11.170746 5.445354 5.797001 4.077622 11.839881 11.692659 12.912381 1.805769 0.000000 3.959236 3.047860 3.122701 4.480417 2.122963 3.840275 4.512495 4.898043 4.280968 5.004787 6.408005 5.566634 6.976735 5.359652 1.106717 6.685377 2.191930 2.806725 4.031707 5.559823 4.711808 5.871354 5.113020 4.370328 5.131922 4.273516 7.170168 6.585580 5.799312 6.434177 5.745537 7.108477 6.514515 8.022003 5.080637 5.614196 0.000000 3.077337 2.921845 3.846260 4.346728 2.128398 5.009261 5.568691 6.250372 4.924455 6.314281 7.783438 6.092186 8.240535 4.782988 1.107240 6.269481 2.196592 4.161825 4.857196 6.522793 5.978390 7.102194 6.650996 4.687296 6.173063 5.679490 8.470683 8.120335 6.535701 6.939397 5.977212 8.173759 7.807823 9.326432 4.410449 4.763493 1.804484 0.000000 5.094990 4.267966 5.051570 2.666671 5.192784 7.900596 6.893865 9.311529 5.484771 10.409840 11.808459 4.721351 12.945669 2.175896 6.621494 1.103185 7.393461 7.673093 8.047243 7.393233 6.943861 9.683349 9.378752 5.710359 10.512232 10.252887 12.092369 11.869928 4.808033 5.432742 3.722464 13.068526 12.861464 13.919437 3.107437 2.535993 7.135377 6.790332 0.000000 5.678570 4.339011 5.089447 2.655210 4.677252 8.056156 7.163640 9.394709 5.921138 10.420040 11.781671 5.374899 12.869423 2.175080 6.150223 1.102973 6.603783 7.624627 8.376898 7.850462 7.002840 9.927905 9.306166 6.346938 10.658503 10.102413 12.201198 11.721034 5.192662 6.283915 4.590867 13.102970 12.654036 13.827559 2.534997 3.109613 6.720787 6.545097 1.791060 0.000000 5.636719 4.898249 6.042947 3.389466 5.357073 8.984072 8.176540 10.430325 6.771046 11.376839 12.819573 6.267054 13.836435 2.165397 6.717474 1.105799 7.188455 8.577691 9.104940 8.810219 8.219233 10.929398 10.498809 6.927547 11.460356 11.073446 13.216997 12.885405 6.351939 7.069625 5.298383 13.946194 13.630199 14.845857 2.540987 2.548408 7.454219 6.843652 1.793398 1.792860 0.000000 5.085090 4.268264 5.247833 4.971112 2.669751 6.881284 7.283230 7.986171 6.648533 8.048999 9.384411 7.569601 9.776733 5.036837 2.176010 6.300347 1.103221 5.869854 7.017584 8.346370 7.364263 8.960387 8.098195 6.710915 8.143960 7.212790 10.216709 9.493634 7.723357 8.578889 7.356262 9.892921 9.139487 10.794317 4.186570 5.371521 3.107118 2.535521 7.138961 6.300510 6.682781 0.000000 5.652128 4.344046 4.737094 5.072306 2.654503 6.087843 6.511160 6.987054 6.181773 7.080833 8.293572 7.144854 8.754765 5.568211 2.175591 6.694388 1.102992 5.007267 6.477199 7.616980 6.379491 8.026851 6.900261 6.487936 7.397197 6.181545 9.179797 8.234331 7.102864 8.167717 7.157711 9.048491 8.081382 9.706893 4.867730 6.119894 2.536508 3.110021 7.448725 6.463437 7.285840 1.791108 0.000000 5.591228 4.902153 5.460276 6.004139 3.388859 6.289691 7.036191 7.150930 6.746084 6.918200 8.140638 7.922897 8.338466 6.395139 2.165419 7.722581 1.105799 5.226953 6.424833 8.091583 7.141297 8.185785 7.288258 6.785872 7.017851 5.974890 9.054906 8.275252 8.092368 8.855634 7.937965 8.457082 7.611084 9.328687 5.702632 6.673841 2.536677 2.549157 8.445839 7.703497 8.236956 1.793011 1.792882 0.000000 0.5174380 0.1477490 0.1288412 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= 228 229 230 230 230 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 64697 LenC2= 11320 LenP2D= 33213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.76D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 228 228 228 228 228 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1436.78465831300 -1436.91353021923 -0.128871906231 -1437.30419350710 -0.390663287872 -1437.31737592483 -0.013182417732 -1437.35195166039 -0.034575735562 -1437.35248922491 -0.000537564513 -1437.35256015496 -0.000070930053 -1437.35256719860 -0.000007043639 -1437.35228550545 0.000281693147 -1437.35228560652 -0.000000101073 -1437.35228621759 -0.000000611068 -1437.35228644077 -0.000000223174 -1437.35228645007 -0.000000009302 -1437.35228645032 -0.000000000251 -1437.35228645044 -0.000000000125 -1437.35228645052 -0.000000000073 -1437.35228645 16 1.432837070163e+03 -6.612758983838e+03 2.128714267677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390618. IVT= 194318 IEndB= 194318 NGot= 939524096 MDV= 521132119 LenX= 521132119 LenY= 521074078 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22288705e-01 -7.20882763e-02 -4.27083718e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 15 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017133359 0.013274289 0.079259869 0.004737254 -0.003105836 -0.013012510 -0.020953819 -0.007639531 -0.019831912 0.023199386 -0.018104836 -0.009111124 0.009672682 0.022302577 -0.019970593 -0.000286067 0.000637711 -0.003783867 -0.002321122 -0.004570748 0.002906202 0.001996512 0.002622510 0.005202199 -0.010783885 -0.011523103 -0.014463495 -0.002416195 -0.001785895 -0.004763325 -0.000832054 0.000488521 0.000604780 0.010611061 -0.006594743 0.000225625 -0.005890686 0.000917193 -0.000927875 0.013359350 -0.006782088 -0.001910674 0.001793530 0.012929288 -0.007545127 0.007406277 -0.003242472 -0.001287741 0.000257614 0.006499123 -0.004670747 -0.000089329 -0.000068743 -0.001119039 -0.000630196 -0.001897200 0.000419770 -0.000729222 -0.001854273 0.002252387 0.002348604 -0.001291120 0.003128235 -0.000584906 -0.002038289 0.000724125 0.000424693 0.001687229 -0.000994726 -0.000022360 0.001649510 -0.003376610 -0.000483680 -0.001903999 0.000921553 0.000463288 0.001732823 -0.001033969 0.000525177 -0.001369948 0.000399897 0.001085939 0.000826816 -0.000718802 -0.003377018 0.001689550 -0.003840116 -0.004809552 -0.005611367 0.002381560 0.000351398 0.001349155 0.002086680 0.000259374 -0.003646731 0.005737944 0.002649338 0.006246526 0.000663973 -0.006890591 0.000629162 -0.001996346 0.000378114 -0.000154007 0.002531190 0.000018019 0.002178678 -0.001120706 -0.000525773 0.001246401 0.002009119 -0.002151683 -0.001197594 -0.000949777 -0.002035938 -0.002274544 0.003390258 -0.000082614 0.002716539 -0.002680890 0.005763567 0.001616767 0.002654272 0.002159334 0.000750564 0.003775044 -0.002084850 -0.002402410 -0.002142956 -0.004345611 0.005068542 -0.000021752 0.079259869 0.009387144 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1437.38590280778 -1437.38598902466 -0.000086216882 -1437.38616074598 -0.000171721320 -1437.38615469842 0.000006047563 -1437.38616211026 -0.000007411847 -1437.38616211626 -0.000000005992 -1437.38616217412 -0.000000057863 -1437.38616217604 -0.000000001919 -1437.38616217639 -0.000000000353 -1437.38616217642 -0.000000000025 -1437.38616218 10 1.431559032239e+03 -6.514279485099e+03 2.080353827390e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390618. IVT= 194318 IEndB= 194318 NGot= 939524096 MDV= 521132119 LenX= 521132119 LenY= 521074078 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= 28920 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.056484 -76.506207 -18.792924 -18.792837 -18.791732 -9.960813 -9.957302 -9.956307 -9.895280 -9.894164 -9.893241 -9.886429 -9.886376 -9.886094 -9.885889 -9.884355 -9.877886 -7.657083 -6.475245 -5.683498 -5.669639 -5.669587 -4.691403 -4.691343 -4.691311 -0.972895 -0.928272 -0.927759 -0.734070 -0.715057 -0.700359 -0.686575 -0.675452 -0.658888 -0.631923 -0.588257 -0.575403 -0.560722 -0.541320 -0.520285 -0.510620 -0.504319 -0.468012 -0.463802 -0.426249 -0.424282 -0.419710 -0.401223 -0.396207 -0.390507 -0.386896 -0.373468 -0.367703 -0.366708 -0.351596 -0.348578 -0.346748 -0.343859 -0.339666 -0.328092 -0.326158 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2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 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1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74113 1.22723 0.97881 1.00920 1.07591 0.92554 1.80481 1.80474 1.78361 0.21114 0.21114 0.21415 0.76268 0.76181 0.49763 0.93888 0.93744 0.39616 0.74234 1.22717 0.95598 1.02457 1.03139 0.45748 1.82783 1.82767 1.83099 0.16625 0.16628 0.16299 0.52455 0.52317 0.59997 0.35360 0.35152 0.31943 1.13248 0.85931 0.94135 0.97077 1.12603 1.08440 1.17475 0.41611 0.34576 0.44534 1.13249 0.85930 0.94426 0.96153 0.95487 1.23520 1.19366 0.23896 0.49649 0.45629 1.13248 0.85931 0.94351 0.95966 1.18105 0.99626 1.20806 0.43557 0.30183 0.45934 1.17429 0.81421 0.72347 0.62111 0.86444 0.89144 0.90178 0.05673 0.15349 0.16747 1.17429 0.81416 0.72564 0.62351 0.85485 0.89656 0.91214 0.04838 0.15480 0.19029 1.17431 0.81422 0.72371 0.61908 0.86327 0.88720 0.90157 0.06426 0.14105 0.17865 1.17454 0.81398 0.74872 0.55905 0.86843 0.71022 0.93302 0.03644 -0.01691 0.14028 1.17432 0.81424 0.72491 0.61218 0.86331 0.88522 0.90093 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0.50667 0.28382 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S P O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.282030 0.906832 -0.496300 -0.473047 -0.477079 -0.368444 -0.394617 -0.367328 0.032235 -0.354558 -0.356045 -0.692754 -0.695847 -0.214094 -0.212874 -0.654869 -0.654653 0.213851 0.190561 0.192383 0.216264 0.184507 0.192416 0.229486 0.188804 0.187543 0.194769 0.195337 0.227582 0.208918 0.239719 0.210141 0.209374 0.215480 0.228312 0.228050 0.220394 0.230999 0.230105 0.236015 0.209260 0.230061 0.235627 0.209513 0.00000 -1.13719077e-01 1.00399896e-01 -3.06383064e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2890 0.2552 -0.7787 0.8690 -110.9321 -111.4345 -131.5696 1.6508 -1.6244 0.3648 7.0466 6.5443 -13.5909 1.6508 -1.6244 0.3648 42.7840 12.1074 -59.8965 -15.0231 -6.3722 -18.2226 -39.7025 -1.4755 -11.4985 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AuxInfo=1/0/N:13,16,17,12,11,14,15,10,8,6,7,9,4,5,3,2,1/E:(2,3)(6,7)(13,14)/CRV:16.4,17.1/rA:44S1P4OOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s6;s3s7;s8;s10;s9;s11;s4;s5;s14;s15;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000209699 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C12H27O3PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.16536099999985 0 1 AuxInfo=1/0/N:13,16,17,12,11,14,15,10,8,6,7,9,4,5,3,2,1/E:(2,3)(6,7)(13,14)/CRV:16.4,17.1/rA:44S1P4OOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s6;s3s7;s8;s10;s9;s11;s4;s5;s14;s15;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22384.inp" -scrdir="/scratch/" chk=000209699-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000209699 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 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000279 0.000065 0.114857 0.025769 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.036103e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1564.9804490572 240 540 240 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.16536099999985 AuxInfo=1/0/N:13,16,17,12,11,14,15,10,8,6,7,9,4,5,3,2,1/E:(2,3)(6,7)(13,14)/CRV:16.4,17.1/rA:44S1P4OOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s6;s3s7;s8;s10;s9;s11;s4;s5;s14;s15;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.075777 0.000000 3.250165 1.718370 0.000000 3.254798 1.724633 2.659934 0.000000 3.247998 1.726565 2.655400 2.634597 0.000000 4.882000 4.319832 2.980502 5.613034 4.882157 0.000000 4.816893 4.000270 2.418021 4.903869 4.906806 1.543346 0.000000 6.399804 5.815041 4.393275 7.052543 6.203711 1.545050 2.571578 0.000000 3.587824 2.791946 1.509048 3.574702 4.078860 2.583166 1.535455 3.955042 0.000000 6.954041 6.572307 5.387102 7.995243 6.704072 2.579535 3.955926 1.545251 5.162138 0.000000 8.492893 8.067761 6.795656 9.430760 8.148397 3.963966 5.154264 2.582714 6.504016 1.545918 0.000000 4.339527 3.472154 2.477881 3.521130 4.903305 3.957818 2.574081 5.142977 1.533062 6.495067 7.724387 0.000000 9.275704 8.999886 7.903307 10.471045 8.909785 5.155875 6.496339 3.961095 7.738127 2.576415 1.544054 9.053690 0.000000 3.668839 2.761624 4.080360 1.495645 3.318978 6.974282 6.343544 8.448541 4.954336 9.302524 10.773372 4.824678 11.735171 0.000000 3.623886 2.766253 3.417386 4.057021 1.493709 4.744524 5.228486 5.920827 4.697648 6.076434 7.500095 5.830856 8.040715 4.670672 0.000000 5.021389 4.040786 5.029159 2.413575 4.626878 7.980527 7.122201 9.402885 5.745601 10.398921 11.818876 5.223893 12.880005 1.525294 6.057627 0.000000 4.990550 4.043998 4.705077 4.986634 2.413587 6.008359 6.530208 7.015552 6.086408 7.025237 8.325546 7.136763 8.716708 5.367528 1.525357 6.653749 0.000000 4.614050 3.822261 2.628263 5.197102 4.040194 1.107239 2.171512 2.182670 2.833236 2.814289 4.262545 4.276379 5.283985 6.513848 3.774574 7.602594 4.955100 0.000000 4.440475 4.375935 3.356517 5.809967 5.092717 1.110051 2.180437 2.180028 2.799457 2.811605 4.248385 4.218740 5.271914 7.059229 4.842980 8.157245 6.209596 1.777969 0.000000 5.433506 4.870285 3.379617 5.670964 5.937011 2.183643 1.109627 2.795198 2.145615 4.243467 5.263044 2.749347 6.670959 7.078586 6.269279 7.759934 7.608307 3.091643 2.549010 0.000000 5.528294 4.331746 2.617413 4.996038 5.017972 2.186753 1.107903 2.829691 2.160944 4.265060 5.305782 2.817824 6.704125 6.486981 5.444331 7.131392 6.585107 2.518998 3.100310 1.780373 0.000000 6.860366 6.437074 4.985184 7.601880 7.041820 2.181382 2.803357 1.110579 4.225343 2.179412 2.802735 5.232061 4.244049 9.007417 6.850200 9.891095 8.023986 3.097517 2.533204 2.568102 3.166466 0.000000 6.978424 6.078840 4.530783 7.148799 6.327486 2.181151 2.797359 1.110267 4.250409 2.180041 2.818860 5.280718 4.255523 8.591390 6.146454 9.443283 7.102701 2.539315 3.096384 3.106696 2.600318 1.776465 0.000000 2.916756 2.829428 2.121062 3.859223 4.261690 2.779075 2.185332 4.220805 1.110618 5.241988 6.648956 2.188216 7.773750 5.054758 4.715372 5.987682 6.203280 3.099344 2.535866 2.560267 3.087949 4.415379 4.764203 0.000000 6.637844 6.595251 5.592954 8.122613 6.841038 2.801138 4.242945 2.180678 5.268191 1.110322 2.179432 6.654659 2.802042 9.353101 6.132612 10.523681 7.175999 3.125222 2.575464 4.445900 4.795826 2.541535 3.096025 5.111197 0.000000 6.787158 6.271514 5.212917 7.722847 6.130261 2.816600 4.249853 2.181010 5.304979 1.110238 2.179895 6.706452 2.802827 8.977445 5.364870 10.125938 6.156639 2.596415 3.149852 4.783375 4.449671 3.095889 2.530069 5.434573 1.776033 0.000000 8.830421 8.515168 7.182651 9.837277 8.792986 4.243758 5.265709 2.807881 6.661326 2.177753 1.109237 7.774270 2.182020 11.205015 8.243264 12.199597 9.182673 4.787643 4.427955 5.138238 5.487867 2.570160 3.143461 6.761463 2.532292 3.093173 0.000000 8.945266 8.269322 6.893176 9.512280 8.254620 4.255881 5.273132 2.809730 6.692443 2.178980 1.109342 7.820545 2.181847 10.895849 7.691692 11.860634 8.412661 4.462739 4.786498 5.434309 5.190093 3.120228 2.589807 7.010943 3.093779 2.534338 1.774691 0.000000 5.157793 3.907273 2.731154 3.697755 5.085764 4.279768 2.815763 5.298080 2.179949 6.717873 7.850148 1.103959 9.233829 5.055829 6.097012 5.266619 7.263396 4.509931 4.784866 3.066117 2.608383 5.440272 5.201815 3.104983 7.048062 6.876649 7.939217 7.789415 0.000000 4.956878 4.431157 3.443546 4.533132 5.926227 4.264230 2.856117 5.286467 2.175176 6.683964 7.816061 1.105810 9.186615 5.745060 6.761385 6.069311 8.122079 4.821619 4.408266 2.578700 3.228086 5.140259 5.500044 2.540827 6.777675 7.065128 7.708179 7.963723 1.795547 0.000000 3.914555 3.159868 2.737453 2.861502 4.718174 4.767187 3.527976 6.076346 2.188478 7.343283 8.649603 1.103873 9.917871 3.978988 5.801007 4.300019 7.079804 4.948373 4.902275 3.777383 3.807444 6.220931 6.260077 2.530428 7.427265 7.476303 8.740879 8.784568 1.787841 1.791676 0.000000 9.083353 9.058271 8.085087 10.609388 9.053866 5.309127 6.711484 4.283284 7.848250 2.842832 2.198189 9.206156 1.106500 11.816636 8.123384 13.021605 8.876129 5.495936 5.190531 6.835360 7.087801 4.470345 4.818891 7.726264 2.615295 3.164429 2.548336 3.108318 9.512550 9.290629 10.018842 0.000000 9.195636 8.825968 7.827228 10.306681 8.528553 5.318662 6.717060 4.284241 7.874590 2.843645 2.198093 9.245213 1.106537 11.521892 7.559462 12.702402 8.071784 5.213390 5.501276 7.061681 6.858080 4.809435 4.474933 7.946636 3.165135 2.617077 3.108348 2.547826 9.386788 9.504710 10.056943 1.785675 0.000000 10.353412 10.037966 8.876811 11.470375 9.944196 6.096545 7.351023 4.781198 8.665965 3.540094 2.204778 9.920542 1.105643 12.762599 9.094514 13.872128 9.722708 6.276019 6.259527 7.444995 7.487897 4.930255 4.946878 8.743759 3.818481 3.819689 2.530495 2.530269 10.048648 10.002567 10.828335 1.787272 1.787195 0.000000 4.023153 3.033192 4.451025 2.121733 2.982436 7.288508 6.835208 8.729779 5.553783 9.453246 10.921296 5.631246 11.786203 1.105802 4.246429 2.193020 4.667654 6.676751 7.404944 7.676504 6.927942 9.397263 8.839827 5.671720 9.527941 9.004100 11.450243 11.020699 5.797803 6.614426 4.895468 11.887323 11.471419 12.821886 0.000000 3.130791 2.921101 4.398196 2.129430 3.738350 7.105252 6.540173 8.629906 5.072791 9.432498 10.940942 4.997701 11.860818 1.107355 4.902693 2.196404 5.733647 6.723189 7.017336 7.195058 6.858680 9.126790 8.907366 4.933605 9.353393 9.164815 11.323667 11.170747 5.445353 5.797000 4.077622 11.839881 11.692659 12.912381 1.805769 0.000000 3.959236 3.047861 3.122701 4.480418 2.122963 3.840275 4.512495 4.898044 4.280968 5.004787 6.408005 5.566634 6.976736 5.359652 1.106717 6.685377 2.191929 2.806725 4.031707 5.559823 4.711808 5.871354 5.113020 4.370328 5.131922 4.273516 7.170168 6.585580 5.799312 6.434177 5.745537 7.108477 6.514515 8.022003 5.080637 5.614196 0.000000 3.077337 2.921845 3.846260 4.346728 2.128398 5.009261 5.568691 6.250372 4.924455 6.314281 7.783438 6.092186 8.240535 4.782988 1.107239 6.269481 2.196592 4.161825 4.857197 6.522794 5.978390 7.102194 6.650996 4.687296 6.173063 5.679490 8.470684 8.120336 6.535701 6.939397 5.977213 8.173759 7.807823 9.326432 4.410449 4.763493 1.804484 0.000000 5.094990 4.267965 5.051570 2.666670 5.192784 7.900596 6.893865 9.311528 5.484771 10.409839 11.808458 4.721351 12.945669 2.175896 6.621493 1.103184 7.393461 7.673092 8.047242 7.393233 6.943861 9.683349 9.378751 5.710359 10.512231 10.252887 12.092369 11.869928 4.808032 5.432741 3.722464 13.068526 12.861464 13.919436 3.107437 2.535993 7.135377 6.790332 0.000000 5.678570 4.339011 5.089447 2.655209 4.677252 8.056155 7.163640 9.394708 5.921138 10.420040 11.781671 5.374900 12.869423 2.175080 6.150222 1.102974 6.603783 7.624627 8.376898 7.850462 7.002840 9.927905 9.306166 6.346938 10.658502 10.102413 12.201198 11.721034 5.192662 6.283915 4.590868 13.102970 12.654035 13.827559 2.534997 3.109613 6.720787 6.545096 1.791060 0.000000 5.636719 4.898248 6.042948 3.389466 5.357073 8.984072 8.176540 10.430324 6.771046 11.376839 12.819572 6.267054 13.836435 2.165398 6.717473 1.105799 7.188455 8.577690 9.104940 8.810219 8.219233 10.929398 10.498809 6.927547 11.460355 11.073446 13.216997 12.885405 6.351938 7.069625 5.298384 13.946194 13.630199 14.845856 2.540987 2.548408 7.454219 6.843652 1.793398 1.792860 0.000000 5.085090 4.268263 5.247833 4.971112 2.669751 6.881283 7.283230 7.986171 6.648533 8.048998 9.384411 7.569601 9.776734 5.036836 2.176009 6.300347 1.103221 5.869854 7.017584 8.346370 7.364263 8.960386 8.098195 6.710915 8.143960 7.212790 10.216709 9.493635 7.723356 8.578889 7.356262 9.892920 9.139486 10.794317 4.186569 5.371521 3.107118 2.535521 7.138960 6.300509 6.682781 0.000000 5.652127 4.344046 4.737094 5.072306 2.654503 6.087843 6.511160 6.987054 6.181773 7.080833 8.293572 7.144854 8.754765 5.568210 2.175591 6.694388 1.102992 5.007267 6.477199 7.616980 6.379491 8.026850 6.900261 6.487936 7.397196 6.181545 9.179797 8.234331 7.102864 8.167716 7.157711 9.048491 8.081381 9.706892 4.867730 6.119893 2.536507 3.110021 7.448724 6.463436 7.285839 1.791108 0.000000 5.591228 4.902152 5.460276 6.004139 3.388859 6.289690 7.036191 7.150930 6.746084 6.918199 8.140638 7.922897 8.338466 6.395138 2.165420 7.722581 1.105799 5.226952 6.424832 8.091583 7.141297 8.185784 7.288258 6.785871 7.017850 5.974890 9.054906 8.275252 8.092367 8.855634 7.937966 8.457081 7.611084 9.328687 5.702632 6.673841 2.536676 2.549156 8.445839 7.703496 8.236956 1.793011 1.792882 0.000000 C12H27O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.16536099999985 AuxInfo=1/0/N:13,16,17,12,11,14,15,10,8,6,7,9,4,5,3,2,1/E:(2,3)(6,7)(13,14)/CRV:16.4,17.1/rA:44S1P4OOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s6;s3s7;s8;s10;s9;s11;s4;s5;s14;s15;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5174380 0.1477490 0.1288412 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= 64697 LenC2= 11320 LenP2D= 33213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.76D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 228 228 228 228 228 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1436.81288420425 -1436.87883334927 -0.065949145019 -1437.28854249095 -0.409709141679 -1437.31238978241 -0.023847291462 -1437.38239208962 -0.070002307209 -1437.38559874724 -0.003206657616 -1437.38594040598 -0.000341658744 -1437.38600022396 -0.000059817977 -1437.38601201621 -0.000011792254 -1437.38622367539 -0.000211659180 -1437.38622445381 -0.000000778421 -1437.38622440276 0.000000051055 -1437.38622454233 -0.000000139573 -1437.38622459094 -0.000000048608 -1437.38622459161 -0.000000000670 -1437.38622459164 -0.000000000033 -1437.38622459161 0.000000000033 -1437.38622459 17 1.431558793073e+03 -6.514279613578e+03 2.080354146857e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391022. IVT= 194722 IEndB= 194722 NGot= 939524096 MDV= 521131715 LenX= 521131715 LenY= 521073674 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= 28920 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425209187. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 2.78D+02 6.95D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.94D+02 3.62D+00. 132 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 2.04D+00 2.34D-01. 131 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 8.43D-04 3.44D-03. 57 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 4.76D-08 1.55D-05. 5 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 2.38D-12 2.00D-07. 1 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 5.81D-16 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 590 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.891 -5.655 181.854 -1.265 0.997 165.390 278.743 2.682 274.679 1.075 0.098 356.733 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3013.300S 2017-11-11T23:26:37.000+01:00 -88.05650 -76.50621 -18.79293 -18.79284 -18.79172 -9.96079 -9.95730 -9.95631 -9.89527 -9.89416 -9.89324 -9.88642 -9.88638 -9.88608 -9.88589 -9.88435 -9.87788 -7.65710 -6.47524 -5.68351 -5.66966 -5.66960 -4.69140 -4.69134 -4.69131 -0.97289 -0.92827 -0.92775 -0.73406 -0.71505 -0.70036 -0.68658 -0.67545 -0.65889 -0.63192 -0.58825 -0.57540 -0.56072 -0.54131 -0.52028 -0.51061 -0.50431 -0.46800 -0.46380 -0.42625 -0.42429 -0.41971 -0.40122 -0.39620 -0.39050 -0.38689 -0.37347 -0.36770 -0.36671 -0.35159 -0.34858 -0.34674 -0.34386 -0.33966 -0.32809 -0.32615 -0.32212 -0.31980 -0.30728 -0.30160 -0.29648 -0.28938 -0.28376 -0.27886 -0.27733 -0.27136 -0.26590 -0.25412 -0.25212 -0.24749 -0.21013 -0.20917 -0.06926 -0.00879 -0.00645 0.02435 0.07698 0.07885 0.08480 0.08776 0.09224 0.09894 0.10362 0.10464 0.10970 0.11429 0.12284 0.12466 0.13424 0.14009 0.14648 0.15458 0.15525 0.16221 0.16501 0.16688 0.16853 0.16938 0.17318 0.17826 0.18052 0.18456 0.18899 0.18941 0.19131 0.19405 0.19599 0.19854 0.20573 0.21832 0.22365 0.22924 0.23483 0.24142 0.24561 0.25525 0.26636 0.26825 0.27331 0.27606 0.27982 0.28261 0.28532 0.29139 0.29908 0.30488 0.30683 0.30975 0.31628 0.32663 0.32943 0.33380 0.33886 0.35037 0.35356 0.37514 0.38551 0.39269 0.40918 0.41455 0.43470 0.43654 0.45100 0.45910 0.46859 0.48627 0.49235 0.49629 0.50964 0.52127 0.54092 0.54868 0.56102 0.57441 0.59644 0.60706 0.64352 0.67037 0.69040 0.71548 0.74823 0.77558 0.79778 0.80839 0.83057 0.84237 0.85770 0.87502 0.88362 0.89218 0.90480 0.92619 0.94072 0.96081 0.96493 0.97718 0.98922 0.99469 1.00411 1.02212 1.03183 1.03928 1.05925 1.06725 1.07003 1.07337 1.07516 1.08507 1.08816 1.09363 1.10891 1.11589 1.12313 1.14202 1.15275 1.16689 1.17552 1.19874 1.20021 1.22794 1.24361 1.25551 1.26461 1.29693 1.30599 1.40350 1.52232 1.53964 1.56149 1.76157 4.59268 4.72473 4.75074 5.14775 5.15454 5.20528 6.28365 7.30053 22.47101 22.47858 22.48590 22.54377 22.59152 22.61588 22.61677 22.62766 22.63845 22.66094 22.68242 22.69768 41.43849 41.45010 41.55116 166.65367 191.49481 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S P O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.281648 0.906100 -0.496142 -0.472965 -0.477035 -0.368545 -0.394496 -0.367360 0.032342 -0.354606 -0.356018 -0.692868 -0.695904 -0.214117 -0.212922 -0.654758 -0.654645 0.213881 0.190581 0.192366 0.216228 0.184530 0.192424 0.229492 0.188814 0.187570 0.194772 0.195331 0.227588 0.208932 0.239751 0.210157 0.209394 0.215492 0.228314 0.228029 0.220422 0.231013 0.230083 0.235993 0.209243 0.230052 0.235623 0.209513 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 S P O O O C C C C C C C C C C C C -0.281648 0.906100 -0.496142 -0.472965 -0.477035 0.035917 0.014098 0.009594 0.261834 0.021778 0.034085 -0.016597 -0.060862 0.242226 0.238513 0.020561 0.020543 0.00000 -1.24000013e-01 7.41433990e-02 -3.09306918e-01 2.12891324e+02 -5.65546713e+00 1.81853812e+02 -1.26466838e+00 9.96961676e-01 1.65390228e+02 -12.1747 -4.7279 -0.0001 0.0015 0.0026 6.8592 13.8254 19.1134 20.8993 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2557 13.7214 20.2540 28.9628 36.8074 45.9960 47.3976 61.4076 73.4159 88.8022 101.2031 104.6469 118.6607 132.6951 152.1401 172.6906 189.3476 210.5383 218.1376 225.8697 237.8790 246.5604 257.6556 265.0234 284.3051 292.7425 341.5717 349.7789 398.8833 426.3664 440.0775 484.8614 500.1071 510.2705 678.6674 694.9361 704.5894 721.6787 739.5734 787.2893 808.5200 811.1462 840.9711 871.9812 873.5971 882.0060 886.5511 914.2939 959.5822 995.2954 1008.5636 1017.9413 1026.9809 1033.3970 1068.9180 1079.3123 1085.4366 1104.9370 1106.2803 1121.1831 1131.4376 1134.3663 1135.8797 1169.0474 1197.1852 1229.7662 1246.1466 1253.7571 1256.8342 1276.0829 1279.2275 1286.2823 1292.6646 1316.9494 1336.5667 1346.8829 1352.7908 1355.5328 1359.8232 1362.8727 1388.6619 1389.9365 1394.6904 1394.9132 1445.6550 1456.9657 1458.1506 1461.7735 1462.6191 1464.5099 1472.7008 1473.4385 1477.0885 1477.6749 1478.4254 1481.8470 1487.5750 1488.6841 1489.0797 2950.8244 2955.5380 2966.1525 2968.9229 2971.6658 2972.2989 2976.9635 2984.3838 2987.6465 2987.9068 2988.7493 2995.4674 2995.8945 3003.9717 3020.7761 3032.1541 3048.5822 3051.2073 3054.7430 3068.4769 3070.4331 3085.5288 3091.9161 3092.1657 3097.4507 3109.6576 3109.8561 2.6791 2.8822 3.2125 3.5661 2.4493 1.7465 2.3865 2.9908 3.3103 3.2816 4.9731 3.8113 1.9509 2.5183 3.0257 2.6832 1.2641 2.1037 1.9047 2.0947 1.1402 1.8428 1.9636 3.9742 3.7065 3.7954 5.8100 3.6131 3.4703 3.9866 4.9124 2.9149 4.2922 4.5703 3.6101 6.0198 6.7839 1.0768 1.1720 1.2641 1.0934 1.0920 6.2020 1.2800 4.4536 3.0084 2.1530 1.9624 1.2915 2.4678 1.7571 2.4983 2.6623 2.8273 2.3300 2.1689 2.0197 2.2293 2.2054 1.8895 2.5048 1.4305 1.4338 2.1275 1.5948 1.3118 1.3266 1.1443 1.1380 1.2782 1.1094 1.1148 1.0934 1.3255 1.1981 1.4138 1.2695 1.6279 1.2475 1.6771 1.2169 1.2225 1.2464 1.2464 1.0805 1.0401 1.0402 1.0527 1.0663 1.0743 1.0663 1.0586 1.0548 1.0427 1.0511 1.0781 1.0791 1.0874 1.0805 1.0588 1.0589 1.0606 1.0599 1.0368 1.0745 1.0710 1.0550 1.0878 1.0441 1.0540 1.0373 1.0385 1.0991 1.0994 1.1035 1.1083 1.1033 1.1077 1.1006 1.0993 1.0988 1.0981 1.0981 1.1005 1.1021 1.1022 0.0002 0.0003 0.0008 0.0018 0.0020 0.0022 0.0032 0.0066 0.0105 0.0152 0.0300 0.0246 0.0162 0.0261 0.0413 0.0471 0.0267 0.0549 0.0534 0.0630 0.0380 0.0660 0.0768 0.1645 0.1765 0.1916 0.3994 0.2604 0.3253 0.4270 0.5605 0.4037 0.6325 0.7011 0.9797 1.7129 1.9843 0.3304 0.3777 0.4616 0.4211 0.4233 2.5843 0.5734 2.0026 1.3789 0.9970 0.9665 0.7006 1.4403 1.0530 1.5252 1.6544 1.7789 1.5685 1.4886 1.4020 1.6036 1.5902 1.3994 1.8892 1.0845 1.0899 1.7131 1.3467 1.1688 1.2137 1.0598 1.0591 1.2264 1.0696 1.0867 1.0765 1.3544 1.2611 1.5111 1.3688 1.7624 1.3591 1.8353 1.3826 1.3915 1.4284 1.4289 1.3305 1.3009 1.3031 1.3253 1.3440 1.3576 1.3626 1.3541 1.3559 1.3414 1.3536 1.3948 1.4069 1.4199 1.4116 5.4321 5.4499 5.4978 5.5045 5.3945 5.5929 5.5925 5.5360 5.7206 5.4922 5.5470 5.4838 5.4917 5.8434 5.9109 5.9775 6.0687 6.0520 6.0901 6.1058 6.1063 6.1634 6.1853 6.1863 6.2209 6.2790 6.2803 0.7340 0.1179 0.1134 1.3773 0.9476 0.3988 1.1230 1.9829 3.9858 0.7388 1.3663 1.5771 0.1924 0.2329 0.6789 0.0748 1.4480 5.7597 3.9942 0.6825 0.0554 5.4564 6.8850 1.9350 5.4985 1.5241 10.4009 3.7510 4.8626 5.9147 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