Gaussian 09 GINC-KIMIK2025 CBGUSER 000229574 EM64L-G09RevD.01 5-Jan-2018 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 252.20169999999985 0 1 AuxInfo=1/0/N:7,6,9,8,11,10,13,12,15,14,17,16,18,2,3,4,5,1/CRV:12.3,13.3,15.1,17.1/rA:42SOO1OO1CCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s1s12;s13;s2s3s15;s1;s4s5s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16982.inp" -scrdir="/scratch/" chk=000229574.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 000229574 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 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 17 17 17 14 17 16 41 16 18 42 18 7 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 13 29 30 14 31 32 15 33 34 35 36 16 37 38 18 39 40 1.8162 1.8082 1.3821 0.993 1.207 1.3839 0.9944 1.2053 1.5347 1.5347 1.1072 1.1075 1.5346 1.1071 1.1072 1.5347 1.1072 1.107 1.5347 1.1075 1.1076 1.5349 1.1069 1.1087 1.5329 1.1074 1.1075 1.5205 1.1115 1.1085 1.5323 1.1093 1.1096 1.1094 1.1121 1.4972 1.1131 1.113 1.489 1.1091 1.1133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 16 18 7 7 7 8 8 19 6 6 6 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 9 9 9 13 13 29 10 10 10 14 14 31 11 11 11 15 15 33 1 1 1 12 12 35 13 13 13 16 16 37 2 2 3 1 1 1 18 18 39 4 4 5 1 2 4 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 17 17 17 17 17 17 18 18 18 17 41 42 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 12 35 36 35 36 36 16 37 38 37 38 38 3 15 15 18 39 40 39 40 40 5 17 17 103.3064 112.7835 112.4288 111.4284 109.8977 109.8923 109.8901 109.8508 105.7245 111.3503 109.8619 109.8456 109.9091 109.9047 105.8211 111.3034 109.8114 109.8373 109.895 110.0002 105.8492 111.3889 109.8712 109.8671 109.9325 109.9235 105.702 111.3195 109.896 109.8062 110.0281 109.9475 105.6915 111.1249 109.8046 109.7921 110.0688 110.07 105.8459 112.8602 109.4234 109.8072 108.7496 110.6183 105.0779 111.22 110.3166 110.336 109.8022 109.7811 105.2161 112.1146 105.7979 109.5986 111.6126 111.0171 106.4191 111.3606 110.9059 110.9434 109.277 109.4508 104.6824 119.2597 109.2488 131.4915 106.7372 111.9588 108.0464 112.2494 110.8949 106.922 119.625 109.8056 130.5689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 17 17 17 14 14 14 41 41 42 42 8 8 8 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 13 13 37 37 38 38 1 1 39 39 40 40 1 1 1 1 1 1 2 2 4 4 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 14 14 14 17 17 17 16 16 18 18 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 12 35 36 18 39 40 3 15 5 17 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 1 35 36 1 35 36 1 35 36 16 37 38 16 37 38 16 37 38 2 3 2 3 2 3 4 5 4 5 4 5 80.958 -157.1612 -42.7953 79.956 -43.2442 -160.7244 -0.0579 179.866 -1.8914 178.3426 -179.9381 -57.9357 58.0764 -57.8827 64.1196 -179.8682 58.0601 -179.9375 -63.9254 -179.956 -58.0375 57.9747 57.9843 179.9028 -64.085 -57.9302 63.9883 -179.9995 -179.9519 57.9839 -57.9019 58.0732 -63.991 -179.8768 -58.0005 179.9353 64.0495 179.7291 -58.1152 57.7371 57.8591 -179.9852 -64.1329 -58.2959 63.8598 179.712 -179.9188 -57.9045 58.0737 -57.89 64.1243 -179.8975 58.0638 -179.9218 -63.9437 176.6122 55.3776 -59.4679 54.533 -66.7017 178.4528 -61.4776 177.2877 62.4422 -179.9964 57.9117 -57.9179 58.1429 -63.949 -179.7786 -58.1507 179.7574 63.9278 67.8724 -50.6221 -169.1718 -170.5114 70.9941 -47.5555 -55.5995 -174.0941 67.3563 179.5405 57.612 -58.2823 -58.0698 -179.9983 64.1074 57.1408 -64.7877 179.3181 177.5511 -2.5375 -59.5814 120.33 54.5155 -125.5731 -77.9259 102.3419 45.0933 -134.6389 164.6181 -15.1141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 252 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 42 42 42 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= 12880 NPrTT= 63284 LenC2= 9260 LenP2D= 28502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.25D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00266 0.00307 0.00307 0.00308 0.00308 0.00311 0.00317 0.00331 0.00341 0.00492 0.00543 0.00803 0.00841 0.01078 0.01928 0.01933 0.03381 0.03416 0.03421 0.03423 0.03447 0.03460 0.03483 0.03533 0.03991 0.04523 0.04603 0.04772 0.04772 0.04773 0.04780 0.04785 0.04796 0.04875 0.04925 0.05093 0.05226 0.06633 0.07072 0.08263 0.08349 0.08370 0.08410 0.08414 0.08418 0.08429 0.08652 0.09675 0.10985 0.11779 0.12152 0.12231 0.12235 0.12267 0.12271 0.12272 0.12283 0.12463 0.12978 0.13784 0.14315 0.15755 0.16140 0.18562 0.20965 0.21834 0.21902 0.21907 0.21909 0.21913 0.21923 0.21965 0.22128 0.23004 0.23595 0.24575 0.24979 0.25034 0.25526 0.27436 0.28984 0.28993 0.28998 0.29001 0.29019 0.29101 0.29212 0.29756 0.30227 0.31745 0.32268 0.32291 0.32384 0.32397 0.32601 0.32641 0.32662 0.32681 0.32717 0.32794 0.32834 0.32860 0.32864 0.32870 0.32878 0.32887 0.32894 0.32902 0.32905 0.32913 0.32933 0.32954 0.34382 0.35064 0.47089 0.48510 0.48868 0.49075 0.92943 1.02286 RFO step: Lambda=-4.43929837D-08. 1 2 3 0.00132993 0.00000104 0.00000000 0.00000064 0.00000011 0.00000011 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.59874 3.59342 2.65910 1.88203 2.36230 2.66475 1.88173 2.35998 2.92013 2.92036 2.09777 2.09750 2.92008 2.09833 2.09815 2.91965 2.09834 2.09864 2.92008 2.09741 2.09741 2.91783 2.09833 2.09459 2.91849 2.09850 2.09837 2.90584 2.09956 2.09722 2.91097 2.09184 2.09159 2.08819 2.08378 2.86449 2.09423 2.09334 2.85270 2.08001 2.07687 1.74505 1.90243 1.90102 1.97606 1.90710 1.90829 1.90786 1.90659 1.85396 1.97776 1.90662 1.90667 1.90707 1.90741 1.85425 1.97620 1.90615 1.90634 1.90696 1.91010 1.85411 1.97567 1.90809 1.90748 1.90711 1.90747 1.85407 1.97032 1.90781 1.91456 1.90601 1.90303 1.85875 1.97084 1.90509 1.90517 1.91205 1.91210 1.85497 1.99531 1.90760 1.91239 1.87882 1.91650 1.84711 1.95642 1.91738 1.91837 1.90971 1.90916 1.84972 1.98976 1.80752 1.85631 1.94448 1.95838 1.89857 1.97825 1.93672 1.94041 1.87963 1.88187 1.84042 2.12292 1.93607 2.22419 1.93977 1.89238 1.84500 1.94479 1.91152 1.92790 2.12909 1.93633 2.21769 1.34009 -2.82719 -0.82740 1.43809 -0.70515 -2.77256 -0.00233 3.13785 -0.03361 3.09481 3.13545 -1.01713 1.00437 -1.01693 1.11368 3.13518 1.00540 3.13601 -1.12568 3.13445 -1.01966 1.00123 1.00407 3.13314 -1.12916 -1.01773 1.11133 3.13222 3.13592 1.00563 -1.01693 1.00557 -1.12473 3.13589 -1.01660 3.13629 1.11373 3.13845 -1.01966 1.01236 1.00984 3.13491 -1.11625 -1.01360 1.11147 -3.13969 3.13828 -1.01372 1.00696 -1.01406 1.11712 3.13781 1.00795 3.13913 -1.12337 -3.13982 1.03648 -0.98022 1.01728 -1.08961 -3.10631 -1.00725 -3.11413 1.15235 3.13648 1.00931 -1.01953 1.00921 -1.11796 3.13639 -1.01929 3.13673 1.10789 1.14823 -0.88974 -3.02336 -3.01217 1.23304 -0.90058 -1.00917 -3.04714 1.10242 3.12867 1.01114 -1.03131 -1.02297 -3.14050 1.10023 0.99624 -1.12129 3.11944 3.11011 -0.03300 -1.02378 2.11630 0.95446 -2.18865 -1.40240 1.72520 0.71034 -2.44525 2.84868 -0.30690 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00000 0.00002 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00002 -0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00005 0.00000 0.00005 0.00000 -0.00001 0.00000 0.00000 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0.00020 0.00023 0.00012 0.00006 0.00008 0.00007 0.00001 0.00003 0.00008 0.00003 0.00004 -0.00006 0.00010 -0.00002 0.00001 0.00018 0.00005 -0.00003 0.00014 0.00001 -0.00014 -0.00013 -0.00012 -0.00010 -0.00008 -0.00007 -0.00010 -0.00008 -0.00007 0.00025 0.00028 0.00035 0.00017 0.00020 0.00026 0.00022 0.00025 0.00031 0.00041 0.00032 0.00028 0.00041 0.00032 0.00028 0.00042 0.00033 0.00029 0.00122 0.00020 0.00132 0.00030 0.00130 0.00028 -0.00064 -0.00065 -0.00081 -0.00082 -0.00063 -0.00064 -0.00011 0.00010 0.00001 0.00004 0.00002 0.00008 0.00004 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00010 -0.00003 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00006 -0.00003 0.00000 -0.00014 -0.00012 -0.00003 0.00001 -0.00003 0.00005 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00005 0.00000 0.00003 -0.00003 -0.00004 0.00005 0.00000 0.00003 -0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00003 -0.00003 0.00004 -0.00005 0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00003 -0.00014 0.00005 0.00003 -0.00008 0.00008 0.00008 0.00000 0.00000 -0.00002 0.00000 0.00004 -0.00002 -0.00006 0.00017 0.00003 -0.00008 0.00001 -0.00005 -0.00008 0.00013 0.00000 0.00004 -0.00012 0.00003 -0.00015 0.00004 0.00011 -0.00033 -0.00018 0.00014 -0.00003 0.00012 0.00029 -0.00013 -0.00012 0.00025 0.00058 0.00056 0.00059 0.00017 0.00054 0.00022 0.00055 -0.00029 0.00016 0.00000 0.00022 0.00018 0.00017 0.00018 0.00015 0.00013 0.00016 0.00013 0.00011 -0.00040 -0.00035 -0.00035 -0.00035 -0.00030 -0.00030 -0.00033 -0.00028 -0.00027 -0.00029 -0.00026 -0.00023 -0.00025 -0.00022 -0.00019 -0.00023 -0.00020 -0.00017 0.00015 0.00015 0.00016 0.00009 0.00009 0.00010 0.00011 0.00010 0.00011 0.00012 0.00008 0.00006 0.00009 0.00006 0.00004 0.00006 0.00003 0.00001 0.00016 0.00032 0.00019 0.00020 0.00036 0.00023 0.00019 0.00035 0.00022 -0.00012 -0.00012 -0.00008 -0.00009 -0.00009 -0.00006 -0.00006 -0.00006 -0.00003 0.00039 0.00027 0.00039 0.00030 0.00018 0.00030 0.00039 0.00027 0.00039 0.00050 0.00040 0.00028 0.00050 0.00040 0.00028 0.00050 0.00040 0.00028 0.00161 0.00071 0.00176 0.00086 0.00176 0.00086 -0.00215 -0.00232 -0.00263 -0.00280 -0.00220 -0.00237 3.59863 3.59352 2.65911 1.88206 2.36232 2.66482 1.88177 2.35994 2.92012 2.92035 2.09775 2.09748 2.92007 2.09831 2.09813 2.91964 2.09831 2.09862 2.92008 2.09740 2.09740 2.91783 2.09831 2.09458 2.91851 2.09848 2.09835 2.90593 2.09953 2.09719 2.91094 2.09182 2.09158 2.08819 2.08381 2.86447 2.09422 2.09336 2.85264 2.07998 2.07687 1.74491 1.90231 1.90099 1.97607 1.90707 1.90834 1.90784 1.90660 1.85394 1.97773 1.90661 1.90672 1.90707 1.90744 1.85422 1.97616 1.90620 1.90634 1.90699 1.91008 1.85409 1.97569 1.90808 1.90749 1.90708 1.90751 1.85404 1.97036 1.90776 1.91458 1.90601 1.90300 1.85877 1.97084 1.90508 1.90520 1.91202 1.91213 1.85495 1.99518 1.90765 1.91242 1.87874 1.91658 1.84719 1.95642 1.91738 1.91835 1.90971 1.90920 1.84971 1.98970 1.80769 1.85634 1.94440 1.95840 1.89852 1.97818 1.93685 1.94041 1.87967 1.88175 1.84044 2.12278 1.93610 2.22430 1.93945 1.89219 1.84514 1.94476 1.91163 1.92819 2.12896 1.93620 2.21794 1.34068 -2.82663 -0.82681 1.43826 -0.70460 -2.77234 -0.00178 3.13756 -0.03346 3.09482 3.13567 -1.01694 1.00454 -1.01675 1.11383 3.13531 1.00556 3.13614 -1.12556 3.13406 -1.02001 1.00088 1.00372 3.13283 -1.12946 -1.01806 1.11106 3.13195 3.13563 1.00536 -1.01717 1.00531 -1.12495 3.13570 -1.01683 3.13609 1.11356 3.13861 -1.01952 1.01252 1.00994 3.13500 -1.11615 -1.01349 1.11157 -3.13958 3.13839 -1.01364 1.00702 -1.01397 1.11718 3.13785 1.00801 3.13916 -1.12336 -3.13966 1.03680 -0.98003 1.01748 -1.08925 -3.10608 -1.00706 -3.11378 1.15257 3.13636 1.00919 -1.01961 1.00912 -1.11805 3.13633 -1.01935 3.13667 1.10786 1.14862 -0.88947 -3.02297 -3.01187 1.23322 -0.90028 -1.00878 -3.04687 1.10281 3.12917 1.01154 -1.03103 -1.02247 -3.14010 1.10052 0.99673 -1.12090 3.11972 3.11172 -0.03228 -1.02201 2.11716 0.95622 -2.18779 -1.40455 1.72288 0.70770 -2.44805 2.84648 -0.30927 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000010 0.006932 0.001330 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.054873e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 17 17 17 14 17 16 41 16 18 42 18 7 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 13 29 30 14 31 32 15 33 34 35 36 16 37 38 18 39 40 1.9044 1.9016 1.4071 0.9959 1.2501 1.4101 0.9958 1.2488 1.5453 1.5454 1.1101 1.1099 1.5452 1.1104 1.1103 1.545 1.1104 1.1106 1.5452 1.1099 1.1099 1.544 1.1104 1.1084 1.5444 1.1105 1.1104 1.5377 1.111 1.1098 1.5404 1.107 1.1068 1.105 1.1027 1.5158 1.1082 1.1077 1.5096 1.1007 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 16 18 7 7 7 8 8 19 6 6 6 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 9 9 9 13 13 29 10 10 10 14 14 31 11 11 11 15 15 33 1 1 1 12 12 35 13 13 13 16 16 37 2 2 3 1 1 1 18 18 39 4 4 5 1 2 4 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 17 17 17 17 17 17 18 18 18 17 41 42 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 12 35 36 35 36 36 16 37 38 37 38 38 3 15 15 18 39 40 39 40 40 5 17 17 99.9838 109.0012 108.9205 113.2201 109.2687 109.3371 109.3121 109.2396 106.2241 113.3172 109.2413 109.2441 109.2672 109.2866 106.2404 113.2279 109.2143 109.2255 109.2609 109.4404 106.2324 113.1978 109.3255 109.2905 109.2691 109.2902 106.2303 112.891 109.3096 109.6963 109.2066 109.0358 106.4984 112.9208 109.1534 109.1583 109.5523 109.5555 106.2822 114.3231 109.2976 109.5721 107.6482 109.8072 105.8319 112.0946 109.8577 109.9148 109.4185 109.3871 105.9814 114.0047 103.5634 106.3588 111.4103 112.2071 108.78 113.3456 110.9658 111.1774 107.6946 107.8234 105.448 121.6346 110.9285 127.4368 111.1408 108.4252 105.7105 111.4282 109.5219 110.4603 121.9876 110.9434 127.0641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 17 17 17 14 14 14 41 41 42 42 8 8 8 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 13 13 37 37 38 38 1 1 39 39 40 1 1 1 1 1 1 2 2 4 4 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 14 14 14 17 17 17 16 16 18 18 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 12 35 36 18 39 40 3 15 5 17 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 1 35 36 1 35 36 1 35 36 16 37 38 16 37 38 16 37 38 2 3 2 3 2 3 4 5 4 5 4 76.7818 -161.9862 -47.4066 82.3963 -40.402 -158.856 -0.1337 179.7854 -1.926 177.3198 179.6481 -58.2771 57.5463 -58.2656 63.8092 179.6326 57.6054 179.6802 -64.4964 179.591 -58.4225 57.366 57.529 179.5155 -64.696 -58.3117 63.6748 179.4632 179.6751 57.6181 -58.2661 57.6147 -64.4423 179.6735 -58.2468 179.6962 63.812 179.8201 -58.4223 58.004 57.8596 179.6172 -63.9564 -58.0748 63.6828 -179.8909 179.8102 -58.0821 57.6948 -58.1013 64.0065 179.7834 57.7512 179.859 -64.3641 -179.8987 59.3858 -56.1625 58.2856 -62.4299 -177.9782 -57.7112 -178.4267 66.025 179.7072 57.8292 -58.4147 57.8237 -64.0543 179.7018 -58.4007 179.7213 63.4774 65.7888 -50.9785 -173.2259 -172.5848 70.6479 -51.5994 -57.8212 -174.5885 63.1642 179.2595 57.9339 -59.0899 -58.6118 -179.9374 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.20169999999985 AuxInfo=1/0/N:7,6,9,8,11,10,13,12,15,14,17,16,18,2,3,4,5,1/CRV:12.3,13.3,15.1,17.1/rA:42SOO1OO1CCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s1s12;s13;s2s3s15;s1;s4s5s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.223407 0.000000 13.144384 2.235553 0.000000 3.145505 16.382605 15.588621 0.000000 3.509854 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14.499831 0.000000 13.355132 2.321195 0.000000 3.374019 16.611253 15.811764 0.000000 3.656986 17.586710 16.618561 2.326763 0.000000 5.756062 8.883141 7.911081 7.982817 9.045671 0.000000 7.159426 7.547373 6.841244 9.129755 10.270320 1.545264 0.000000 4.808812 10.127840 9.336504 6.606475 7.874643 1.545389 2.580523 0.000000 8.241516 6.319774 5.372820 10.492177 11.485784 2.581837 1.545237 3.963968 0.000000 3.419275 11.453187 10.469579 5.541413 6.714261 2.580427 3.962862 1.545011 5.162263 0.000000 9.628877 4.967403 4.447110 11.677232 12.738003 3.963619 2.580044 5.160565 1.545238 6.507059 0.000000 2.893739 12.702055 11.863413 4.160688 5.653379 3.958634 5.154816 2.574301 6.502949 1.544050 7.734850 0.000000 10.766089 3.788736 2.917068 13.024106 13.971326 5.157059 3.958975 6.503044 2.575223 7.737484 1.544397 9.062210 0.000000 1.904369 14.032858 13.049135 3.287988 4.640065 5.169541 6.509704 3.962000 7.751302 2.589298 9.075928 1.537702 10.326500 0.000000 12.125465 2.408643 2.482775 14.215167 15.223206 6.487660 5.138886 7.719396 3.943909 9.051340 2.558852 10.293664 1.540418 11.627780 0.000000 13.291442 1.407137 1.250077 15.541494 16.459787 7.710276 6.468307 9.034985 5.128532 10.290642 3.921310 11.602085 2.553668 12.879403 1.515823 0.000000 1.901556 15.115904 14.173598 2.406051 2.472039 6.624511 7.817875 5.485953 9.029932 4.424461 10.268997 3.529116 11.506518 2.915161 12.751260 13.993428 0.000000 2.822298 16.526248 15.615464 1.410123 1.248848 7.944138 9.144240 6.709235 10.409134 5.587297 11.641558 4.450289 12.914214 3.536705 14.148303 15.416265 1.509586 0.000000 5.986734 9.015782 7.899717 8.344466 9.448150 1.110091 2.179976 2.180647 2.813214 2.806406 4.252043 4.247339 5.277266 5.291212 6.668796 7.797781 7.108939 8.358437 0.000000 5.501156 9.022750 7.879413 8.023173 8.807191 1.109949 2.180757 2.179601 2.809070 2.811338 4.253111 4.248208 5.273990 5.294028 6.670632 7.792620 6.381961 7.788558 1.775612 0.000000 7.598557 7.618896 7.132416 9.292194 10.647996 2.179839 1.110386 2.811248 2.180152 4.249783 2.805920 5.273304 4.247173 6.684392 5.252649 6.643961 8.240648 9.471210 2.532688 3.095878 0.000000 7.219798 7.631439 7.116571 8.999130 10.079255 2.179805 1.110292 2.805526 2.180333 4.250244 2.811142 5.269109 4.248755 6.682984 5.259139 6.643219 7.618014 8.967519 3.095320 2.538304 1.776312 0.000000 4.894211 10.190682 9.537619 6.426693 7.621529 2.179603 2.812003 1.110391 4.251139 2.179876 5.280848 2.800951 6.682469 4.242005 7.800279 9.160091 5.194533 6.465200 3.095618 2.530975 3.141936 2.579482 0.000000 5.444412 10.176996 9.550226 6.828849 8.361177 2.179868 2.803960 1.110553 4.249552 2.182321 5.272459 2.805531 6.679499 4.247310 7.791197 9.158313 6.072254 7.148059 2.539337 3.095073 2.576848 3.119706 1.776432 0.000000 8.402552 6.503302 5.350923 10.770988 11.804497 2.808960 2.180547 4.253353 1.109901 5.278910 2.179817 6.684086 2.803779 7.833600 4.233643 5.256092 9.390073 10.728350 2.583503 3.127328 2.538108 3.096042 4.786921 4.448561 0.000000 8.067867 6.511885 5.326565 10.523050 11.299127 2.813478 2.180095 4.252459 1.109903 5.284187 2.180092 6.684566 2.801359 7.837343 4.235267 5.250016 8.853499 10.291006 3.142624 2.583972 3.095630 2.533542 4.439788 4.784751 1.775496 0.000000 3.802227 11.557745 10.464746 6.049969 7.250755 2.813386 4.251785 2.180506 5.284883 1.110390 6.687948 2.178327 7.820752 2.825497 9.183412 10.358706 5.125746 6.164559 2.582130 3.143191 4.438633 4.785734 3.096012 2.535436 5.165629 5.472358 0.000000 2.959125 11.571545 10.454293 5.592223 6.382588 2.815387 4.259664 2.184026 5.287918 1.108407 6.696663 2.174640 7.824870 2.817588 9.192987 10.361786 4.046949 5.357116 3.132377 2.590570 4.791903 4.455221 2.539267 3.099564 5.461182 5.174539 1.777802 0.000000 9.956064 5.081293 4.885606 11.802194 13.042001 4.248016 2.807827 5.277075 2.178744 6.681870 1.110478 7.811111 2.183173 9.198085 2.787242 4.209386 10.592215 11.897728 4.437933 4.784270 2.575738 3.136512 5.462794 5.152575 2.532646 3.094673 6.803186 7.043568 0.000000 9.673356 5.094660 4.862885 11.573229 12.583659 4.249425 2.804836 5.273670 2.178755 6.684027 1.110408 7.808843 2.183162 9.199051 2.791843 4.204923 10.116796 11.502030 4.784590 4.447066 3.123578 2.578238 5.157718 5.442511 3.094460 2.535434 7.037626 6.822035 1.776964 0.000000 3.849528 12.753672 12.041459 4.500717 6.309059 4.253630 5.281785 2.813619 6.690237 2.179989 7.821984 1.111039 9.200053 2.152867 10.359883 11.709441 4.384809 5.084268 4.443402 4.789154 5.163877 5.458495 3.141987 2.587153 6.815631 7.044189 2.522656 3.091833 7.739602 7.938739 0.000000 3.067549 12.737566 12.012368 3.888547 5.323622 4.239170 5.261033 2.792147 6.671357 2.182621 7.801520 1.109803 9.179944 2.180077 10.340046 11.687053 3.089715 4.100950 4.775250 4.439000 5.437790 5.138672 2.559472 3.108735 7.025588 6.799702 3.096461 2.546998 7.919804 7.716836 1.771681 0.000000 10.894291 4.082550 2.867133 13.255665 14.238761 5.280425 4.254053 6.690111 2.809485 7.821994 2.184477 9.199783 1.106953 10.394732 2.175329 2.794466 11.795507 13.177638 5.165271 5.453895 4.450440 4.788866 7.041363 6.816102 2.581768 3.126511 7.747395 7.947681 2.545420 3.100202 9.299511 9.446708 0.000000 10.644489 4.092154 2.825773 13.058303 13.828081 5.287336 4.256050 6.692252 2.814895 7.829693 2.185112 9.203026 1.106822 10.401449 2.174826 2.782127 11.378360 12.828855 5.470921 5.169044 4.789226 4.447889 6.812687 7.040586 3.138526 2.585084 7.959345 7.759608 3.100632 2.542346 9.469552 9.282683 1.767783 0.000000 2.415519 14.119979 13.030002 4.085738 5.331161 5.280554 6.694824 4.260233 7.826401 2.802944 9.209649 2.196854 10.382979 1.105023 11.732939 12.928824 3.834499 4.347599 5.169028 5.441179 6.833199 7.038940 4.783657 4.482256 7.752085 7.939620 2.588511 3.080583 9.305821 9.460957 2.578053 3.107500 10.333645 10.479178 0.000000 2.454678 14.898579 14.007720 2.443266 4.175207 6.099220 7.352532 4.773645 8.669121 3.547530 9.931877 2.205037 11.238046 1.102691 12.490398 13.784355 2.901667 3.063684 6.254601 6.289851 7.437224 7.462297 4.944057 4.906239 8.780580 8.806126 3.806713 3.855771 9.991103 10.010997 2.463835 2.569325 11.330970 11.353864 1.794870 0.000000 12.187650 2.635518 3.164315 14.154052 15.121081 6.689818 5.277125 7.818111 4.255132 9.203348 2.808177 10.372404 2.196062 11.748150 1.108219 2.132378 12.655683 14.059745 7.042422 6.822524 5.445897 5.161284 7.740756 7.926708 4.789003 4.455439 9.464057 9.310869 3.122987 2.583094 10.468974 10.299717 3.103942 2.555798 11.954770 12.576651 0.000000 12.417599 2.606731 3.185478 14.350729 15.509858 6.696348 5.289345 7.830428 4.261553 9.209612 2.820297 10.383826 2.198385 11.755506 1.107750 2.133718 13.044281 14.391661 6.818757 7.050283 5.167232 5.472159 7.957284 7.744047 4.452498 4.796022 9.298702 9.479223 2.591506 3.146647 10.331091 10.462457 2.551230 3.104885 11.840063 12.570205 1.763308 0.000000 2.480024 14.470497 13.668014 2.563987 3.272403 6.111269 7.174140 4.862105 8.473803 4.028667 9.622797 3.028501 10.930705 2.877419 12.105574 13.402831 1.100695 2.168976 6.698204 5.975350 7.533315 6.892940 4.436134 5.374724 8.906204 8.375314 4.875593 3.816454 9.891921 9.413518 3.802245 2.312461 11.273914 10.863732 3.942267 2.849261 11.965537 12.352438 0.000000 2.440401 15.180306 14.188665 3.329886 2.648108 6.944076 8.103230 5.963035 9.216317 4.985135 10.444101 4.341707 11.613446 3.838706 12.857927 14.049718 1.099030 2.143720 7.493077 6.538210 8.647124 7.830438 5.581815 6.681772 9.634642 8.914085 5.731457 4.398704 10.869677 10.233761 5.287023 3.834664 11.951339 11.384866 4.687658 3.963913 12.715489 13.236216 1.806963 0.000000 15.250356 0.995927 2.390216 17.457951 18.380244 9.666605 8.385933 10.962804 7.086869 12.245740 5.813217 13.535104 4.516342 14.832914 3.274685 1.970905 15.912826 17.338153 9.752719 9.754675 8.496546 8.503705 11.052508 11.044024 7.201565 7.204559 12.315772 12.324927 5.976644 5.983085 13.612648 13.594226 4.688047 4.689965 14.888198 15.724197 3.545269 3.526887 15.300693 15.949476 0.000000 4.185462 17.582286 16.788671 0.995768 2.397670 8.938466 10.089690 7.552701 11.459147 6.467171 12.643440 5.066196 13.996297 4.104453 15.184668 16.516385 3.269995 1.972463 9.262709 8.996184 10.218007 9.971352 7.396058 7.723350 11.715140 11.504478 6.907064 6.539094 12.743486 12.546958 5.311092 4.847253 14.212740 14.042723 4.772073 3.170311 15.128373 15.300916 3.519982 4.084058 18.432662 0.000000 1.4383515 0.0529772 0.0527450 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= 213 213 213 213 213 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12880 NPrTT= 63284 LenC2= 9166 LenP2D= 28143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.25D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 213 213 213 213 213 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1207.09812954682 -1207.10588273123 -0.007753184418 -1207.47321327621 -0.367330544976 -1207.22501287472 0.248200401491 -1207.59582937049 -0.370816495771 -1207.63010229413 -0.034272923640 -1207.63057235955 -0.000470065423 -1207.63072776728 -0.000155407729 -1207.63074030200 -0.000012534721 -1207.63116864005 -0.000428338046 -1207.63116870323 -0.000000063183 -1207.63116892829 -0.000000225059 -1207.63116896768 -0.000000039390 -1207.63116900225 -0.000000034573 -1207.63116900341 -0.000000001158 -1207.63116900353 -0.000000000116 -1207.63116900349 0.000000000034 -1207.63116900 17 1.203458601832e+03 -5.465448468235e+03 1.740148505606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 939524096 MDV= 548272982 LenX= 548272982 LenY= 548216845 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.78372713e-01 8.74686620e-01 1.29272420e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011801140 -0.013073484 -0.042103968 0.017965188 0.004485728 0.025669984 -0.006342476 -0.015875545 -0.068656686 0.007381646 0.026997522 0.015617133 -0.054223767 -0.038737323 -0.028038949 -0.000235701 0.000975745 0.005920752 0.000018012 -0.001319087 -0.006335312 -0.000499444 -0.001112959 -0.005945029 0.000103680 0.001118770 0.005702181 -0.000276946 -0.001749614 0.004323964 0.001155378 -0.001185765 -0.005275691 0.004805340 0.005941888 0.002960971 0.000781084 -0.000568456 -0.000210008 -0.005953643 0.026670090 0.011521818 -0.010454619 0.001727948 0.001827861 0.007728974 0.011280526 0.050780021 -0.000472336 -0.023596293 0.022210318 0.027674153 0.018021608 0.026434436 0.000272205 0.001933349 -0.000227895 -0.000215918 -0.001659619 0.000582459 0.000262706 0.002002306 -0.000356596 -0.000265705 -0.001947578 0.000382647 -0.000282077 -0.001957328 0.000487822 0.000332659 0.002097053 -0.000172790 0.000346721 0.001756457 -0.000003203 -0.000096106 -0.001602918 0.000679119 0.000090488 0.002784787 -0.000144153 -0.000710666 -0.000090252 0.001174784 0.000066311 0.001983148 -0.000293771 -0.000405692 -0.001896355 0.000429313 0.000462005 0.000275381 -0.001317782 -0.000745489 -0.001430940 -0.000185645 -0.000233683 0.000089615 0.001772446 -0.000135533 0.000839232 0.001720580 0.001587570 -0.003029899 0.001213567 0.002520135 -0.004505471 -0.003782985 0.001791758 0.000922046 -0.003743998 0.001638330 -0.002981509 -0.003084971 -0.002903924 0.002576404 -0.003534914 -0.001933122 0.008838196 -0.001621624 -0.002220258 -0.000770545 -0.003799129 -0.000178379 -0.004226860 -0.002577076 0.068656686 0.013069930 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1207.65119528649 -1207.65122304591 -0.000027759424 -1207.65122281391 0.000000232000 -1207.65122328782 -0.000000473903 -1207.65122340758 -0.000000119769 -1207.65122342530 -0.000000017718 -1207.65122342576 -0.000000000454 -1207.65122342578 -0.000000000025 -1207.65122342582 -0.000000000037 -1207.65122343 9 1.202548011657e+03 -5.415135592700e+03 1.715505536744e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 939524096 MDV= 548272982 LenX= 548272982 LenY= 548216845 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.087292 -18.818853 -18.810061 -18.774476 -18.768445 -10.046963 -10.038934 -9.946884 -9.926705 -9.918210 -9.903142 -9.897371 -9.893922 -9.890315 -9.890174 -9.889630 -9.888936 -9.888301 -7.687551 -5.711351 -5.706243 -5.696168 -1.022697 -1.016076 -0.943709 -0.936309 -0.751238 -0.739281 -0.726387 -0.708842 -0.683966 -0.653502 -0.623119 -0.594192 -0.568243 -0.551055 -0.527637 -0.518613 -0.513435 -0.511315 -0.453615 -0.443478 -0.440309 -0.429770 -0.424975 -0.415842 -0.411329 -0.409857 -0.398981 -0.389036 -0.383672 -0.379406 -0.363472 -0.361795 -0.358916 -0.347633 -0.340255 -0.338228 -0.332164 -0.319045 -0.311176 -0.310676 -0.302251 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0.832883 0.839806 0.863075 0.878205 0.896050 0.905806 0.920527 0.932035 0.949903 0.962783 0.973136 0.978773 0.996780 0.999230 1.010351 1.024435 1.028494 1.040537 1.059425 1.080798 1.098608 1.108254 1.129675 1.138068 1.155564 1.156952 1.169288 1.176337 1.184473 1.193999 1.229510 1.255075 1.276931 1.306540 1.322424 1.387880 1.463453 1.547527 1.554756 1.565256 1.632937 1.677171 5.145465 5.168031 5.240983 7.413242 22.348180 22.389263 22.486815 22.533649 22.563430 22.584777 22.602361 22.627498 22.651236 22.666764 22.678218 22.687503 22.690357 41.431052 41.451588 41.507022 41.520927 191.649366 121.096338 29.116612 29.116238 29.117213 29.117232 15.958559 15.957873 15.955708 15.957321 15.955912 15.958038 15.958035 15.958102 15.958469 15.957725 15.958143 15.958112 15.957972 18.393736 17.453630 17.461292 17.474340 2.511725 2.510696 2.858570 2.858760 1.578897 1.368594 1.427047 1.427835 1.459794 1.576875 1.746870 1.729850 1.687431 1.743828 1.696365 1.221212 1.245267 1.408450 1.519117 1.641466 0.928897 0.953503 1.728773 1.188429 2.212858 1.536394 1.320891 1.287058 1.240416 1.206715 1.246067 1.367210 1.309129 2.166122 1.902339 1.340567 1.528690 1.356164 1.358445 1.444971 1.231752 1.228812 1.217489 2.206630 1.226833 1.317361 1.978287 1.230682 1.612995 1.601057 2.416091 2.430809 1.936314 2.351158 2.264927 1.954734 2.023760 1.569719 1.558471 1.110121 1.071899 0.983849 1.076314 1.098700 1.362621 1.322070 1.261553 1.286019 1.204366 1.501058 1.357824 1.835477 1.377351 1.240164 1.692932 1.166532 1.418405 1.318351 1.216135 1.310299 1.537910 1.448154 1.139496 1.123869 1.135382 1.282856 1.401821 1.472770 1.569448 1.427975 1.558187 1.701615 1.450146 1.504833 1.582757 1.440163 1.469663 1.522523 1.167014 1.342980 1.539028 1.149201 1.121827 1.390574 1.584685 1.642187 1.479597 1.542512 1.769238 1.577938 1.411583 1.726503 1.834330 1.765341 1.941235 2.156075 1.557704 2.132220 2.341319 2.129601 1.729162 2.239900 2.076108 2.439568 1.752286 3.175198 3.035047 3.126740 2.838880 1.884419 2.085395 1.521407 1.892666 2.067483 2.626029 2.455504 2.585667 2.380482 2.379458 2.600779 2.508178 2.403449 2.228063 2.334961 2.566184 2.730559 2.872710 2.750461 2.604378 2.651269 2.418284 3.060340 2.767523 2.821567 2.920720 3.003975 3.017993 3.054765 3.053372 3.035503 2.551489 2.992096 2.964815 3.082498 3.068508 2.969761 2.845641 2.745780 2.659933 2.643657 2.583594 2.676358 2.669756 2.599806 2.629378 2.660930 2.566673 2.596633 2.643262 2.645247 2.645954 2.751879 2.783692 2.871859 2.818678 2.818133 2.865549 3.225333 4.827456 4.428730 5.123587 5.154024 13.889568 13.837785 13.867417 29.715526 57.405081 57.404898 57.415064 57.413648 57.408297 57.400380 57.404990 57.402499 57.392712 57.381307 57.376449 57.376357 57.371036 105.855511 105.854763 105.844723 105.843193 495.191706 1.202548011657D+03 PT2886.500S Fri Jan 5 09:01:16 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.230400 -0.422726 -0.202493 -0.428439 -0.194265 -0.394667 -0.394446 -0.382821 -0.392178 -0.342329 -0.375630 -0.369598 -0.385662 -0.743987 -0.499104 0.162637 -0.765300 0.253273 0.198893 0.202081 0.198067 0.198473 0.195756 0.193822 0.201072 0.201862 0.189798 0.216796 0.195352 0.195421 0.209941 0.212485 0.218316 0.220289 0.256103 0.313329 0.253418 0.253548 0.278541 0.289718 0.372169 0.382087 0.00000 -10.04696 -10.03893 -9.94688 -9.92670 -9.91821 -9.90314 -9.89737 -9.89392 -9.89031 -9.89017 -9.88963 -9.88894 -9.88830 -7.68755 -5.71135 -5.70624 -5.69617 -1.02270 -1.01608 -0.94371 -0.93631 -0.75124 -0.73928 -0.72639 -0.70884 -0.68397 -0.65350 -0.62312 -0.59419 -0.56824 -0.55106 -0.52764 -0.51861 -0.51344 -0.51131 -0.45362 -0.44348 -0.44031 -0.42977 -0.42498 -0.41584 -0.41133 -0.40986 -0.39898 -0.38904 -0.38367 -0.37941 -0.36347 -0.36180 -0.35892 -0.34763 -0.34025 -0.33823 -0.33216 -0.31904 -0.31118 -0.31068 -0.30225 -0.29324 -0.28911 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1.02849 1.04054 1.05942 1.08080 1.09861 1.10825 1.12967 1.13807 1.15556 1.15695 1.16929 1.17634 1.18447 1.19400 1.22951 1.25507 1.27693 1.30654 1.32242 1.38788 1.46345 1.54753 1.55476 1.56526 1.63294 1.67717 5.14547 5.16803 5.24098 7.41324 22.34818 22.38926 22.48681 22.53365 22.56343 22.58478 22.60236 22.62750 22.65124 22.66676 22.67822 22.68750 22.69036 41.43105 41.45159 41.50702 41.52093 191.64937 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.08729 -18.81885 -18.81006 -18.77448 -18.76844 -10.04696 -10.03893 -9.94688 -9.92670 -9.91821 -9.90314 -9.89737 -9.89392 -9.89031 -9.89017 -9.88963 -9.88894 -9.88830 -7.68755 -5.71135 -5.70624 -5.69617 -1.02270 -1.01608 -0.94371 -0.93631 -0.75124 -0.73928 -0.72639 -0.70884 -0.68397 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74108 1.22730 0.97832 1.00799 1.07992 0.86726 1.80739 1.79268 1.79401 0.20995 0.21202 0.21243 0.80819 0.62284 0.63269 0.87220 0.42873 0.53586 1.13238 0.85936 0.95495 0.89074 0.99224 1.26001 1.18878 0.20920 0.50977 0.42072 1.13255 0.85916 0.97816 0.85282 1.30271 1.01729 1.05394 0.44877 0.36449 0.22078 1.13239 0.85938 0.95481 0.88743 1.11610 1.09784 1.22624 0.33639 0.33403 0.47856 1.13256 0.85914 0.98016 0.84861 1.14130 1.17715 1.05190 0.27747 0.38140 0.37496 1.17431 0.81421 0.72337 0.62027 0.85880 0.91421 0.87898 0.05119 0.20804 0.14269 1.17431 0.81421 0.72349 0.61909 0.86042 0.91219 0.87877 0.05239 0.20272 0.14564 1.17431 0.81422 0.72350 0.62012 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0.000009835 -0.000008207 -0.000019907 -0.000017171 -0.000003757 0.000001711 252.20169999999985 AuxInfo=1/0/N:7,6,9,8,11,10,13,12,15,14,17,16,18,2,3,4,5,1/CRV:12.3,13.3,15.1,17.1/rA:42SOO1OO1CCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s1s12;s13;s2s3s15;s1;s4s5s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000229574 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C13H24O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.20169999999985 0 1 AuxInfo=1/0/N:7,6,9,8,11,10,13,12,15,14,17,16,18,2,3,4,5,1/CRV:12.3,13.3,15.1,17.1/rA:42SOO1OO1CCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s1s12;s13;s2s3s15;s1;s4s5s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17721.inp" -scrdir="/scratch/" chk=000229574-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 000229574 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 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000196 0.000052 0.088976 0.026616 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.143028e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1289.4308409462 236 540 236 75 75 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 42 42 42 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 0 252.20169999999985 AuxInfo=1/0/N:7,6,9,8,11,10,13,12,15,14,17,16,18,2,3,4,5,1/CRV:12.3,13.3,15.1,17.1/rA:42SOO1OO1CCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s1s12;s13;s2s3s15;s1;s4s5s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.499831 0.000000 13.355132 2.321195 0.000000 3.374019 16.611253 15.811764 0.000000 3.656986 17.586710 16.618561 2.326763 0.000000 5.756062 8.883141 7.911081 7.982816 9.045671 0.000000 7.159426 7.547373 6.841244 9.129754 10.270319 1.545264 0.000000 4.808813 10.127840 9.336504 6.606475 7.874643 1.545388 2.580522 0.000000 8.241516 6.319775 5.372821 10.492176 11.485783 2.581837 1.545238 3.963967 0.000000 3.419274 11.453187 10.469579 5.541413 6.714260 2.580427 3.962862 1.545011 5.162263 0.000000 9.628877 4.967403 4.447111 11.677231 12.738002 3.963619 2.580044 5.160564 1.545238 6.507059 0.000000 2.893738 12.702056 11.863413 4.160688 5.653378 3.958634 5.154816 2.574302 6.502949 1.544049 7.734850 0.000000 10.766089 3.788736 2.917068 13.024106 13.971326 5.157059 3.958975 6.503044 2.575224 7.737485 1.544397 9.062210 0.000000 1.904368 14.032858 13.049135 3.287988 4.640064 5.169541 6.509704 3.962001 7.751301 2.589298 9.075928 1.537702 10.326500 0.000000 12.125465 2.408643 2.482776 14.215166 15.223205 6.487660 5.138886 7.719395 3.943909 9.051340 2.558852 10.293664 1.540418 11.627780 0.000000 13.291442 1.407137 1.250077 15.541494 16.459787 7.710276 6.468307 9.034985 5.128533 10.290643 3.921311 11.602086 2.553668 12.879403 1.515824 0.000000 1.901556 15.115904 14.173598 2.406051 2.472038 6.624511 7.817875 5.485953 9.029932 4.424461 10.268996 3.529116 11.506517 2.915161 12.751260 13.993428 0.000000 2.822298 16.526248 15.615464 1.410122 1.248847 7.944138 9.144240 6.709235 10.409134 5.587297 11.641558 4.450289 12.914214 3.536705 14.148303 15.416266 1.509587 0.000000 5.986734 9.015782 7.899717 8.344466 9.448150 1.110091 2.179976 2.180647 2.813214 2.806407 4.252043 4.247339 5.277266 5.291213 6.668796 7.797781 7.108939 8.358437 0.000000 5.501156 9.022750 7.879413 8.023173 8.807192 1.109949 2.180757 2.179601 2.809069 2.811339 4.253110 4.248208 5.273989 5.294029 6.670631 7.792620 6.381961 7.788559 1.775612 0.000000 7.598557 7.618897 7.132417 9.292193 10.647995 2.179839 1.110386 2.811247 2.180153 4.249783 2.805920 5.273303 4.247173 6.684392 5.252649 6.643961 8.240647 9.471210 2.532688 3.095879 0.000000 7.219798 7.631439 7.116571 8.999130 10.079255 2.179806 1.110292 2.805526 2.180333 4.250245 2.811142 5.269109 4.248755 6.682984 5.259139 6.643219 7.618014 8.967520 3.095321 2.538305 1.776313 0.000000 4.894211 10.190682 9.537619 6.426693 7.621528 2.179603 2.812002 1.110392 4.251139 2.179876 5.280848 2.800952 6.682469 4.242006 7.800279 9.160091 5.194532 6.465200 3.095619 2.530976 3.141936 2.579482 0.000000 5.444411 10.176996 9.550226 6.828849 8.361176 2.179867 2.803959 1.110553 4.249551 2.182321 5.272458 2.805531 6.679499 4.247310 7.791196 9.158313 6.072254 7.148060 2.539337 3.095073 2.576848 3.119706 1.776433 0.000000 8.402551 6.503302 5.350923 10.770987 11.804496 2.808960 2.180547 4.253352 1.109901 5.278910 2.179817 6.684086 2.803779 7.833600 4.233643 5.256092 9.390073 10.728351 2.583503 3.127328 2.538108 3.096042 4.786921 4.448561 0.000000 8.067867 6.511886 5.326566 10.523050 11.299127 2.813478 2.180095 4.252459 1.109902 5.284187 2.180091 6.684566 2.801359 7.837343 4.235267 5.250016 8.853498 10.291006 3.142624 2.583971 3.095630 2.533541 4.439788 4.784750 1.775495 0.000000 3.802227 11.557745 10.464746 6.049969 7.250754 2.813386 4.251784 2.180506 5.284883 1.110390 6.687948 2.178327 7.820752 2.825497 9.183411 10.358706 5.125746 6.164559 2.582130 3.143191 4.438633 4.785735 3.096013 2.535436 5.165629 5.472357 0.000000 2.959125 11.571546 10.454294 5.592222 6.382588 2.815387 4.259664 2.184026 5.287918 1.108407 6.696663 2.174639 7.824870 2.817588 9.192987 10.361787 4.046949 5.357116 3.132378 2.590571 4.791903 4.455222 2.539267 3.099563 5.461183 5.174539 1.777802 0.000000 9.956064 5.081293 4.885607 11.802194 13.042000 4.248016 2.807827 5.277075 2.178745 6.681870 1.110478 7.811111 2.183173 9.198085 2.787243 4.209387 10.592214 11.897728 4.437933 4.784269 2.575738 3.136512 5.462794 5.152575 2.532646 3.094673 6.803186 7.043568 0.000000 9.673356 5.094661 4.862885 11.573228 12.583658 4.249425 2.804836 5.273669 2.178755 6.684027 1.110408 7.808843 2.183162 9.199051 2.791843 4.204924 10.116796 11.502030 4.784590 4.447066 3.123578 2.578237 5.157717 5.442510 3.094460 2.535434 7.037626 6.822035 1.776964 0.000000 3.849527 12.753672 12.041459 4.500716 6.309058 4.253630 5.281784 2.813619 6.690237 2.179989 7.821983 1.111038 9.200052 2.152867 10.359882 11.709442 4.384809 5.084268 4.443402 4.789154 5.163877 5.458495 3.141987 2.587154 6.815631 7.044189 2.522655 3.091832 7.739602 7.938739 0.000000 3.067549 12.737567 12.012369 3.888546 5.323621 4.239171 5.261033 2.792148 6.671358 2.182622 7.801520 1.109804 9.179944 2.180077 10.340046 11.687054 3.089714 4.100949 4.775251 4.439001 5.437790 5.138673 2.559472 3.108735 7.025589 6.799703 3.096461 2.546998 7.919804 7.716836 1.771680 0.000000 10.894291 4.082550 2.867133 13.255665 14.238761 5.280425 4.254053 6.690110 2.809485 7.821994 2.184477 9.199783 1.106953 10.394732 2.175329 2.794466 11.795508 13.177638 5.165271 5.453895 4.450440 4.788866 7.041363 6.816101 2.581768 3.126511 7.747395 7.947682 2.545420 3.100202 9.299511 9.446708 0.000000 10.644489 4.092154 2.825773 13.058303 13.828081 5.287337 4.256051 6.692252 2.814895 7.829694 2.185112 9.203026 1.106822 10.401450 2.174825 2.782127 11.378361 12.828856 5.470921 5.169044 4.789227 4.447889 6.812688 7.040586 3.138526 2.585085 7.959345 7.759609 3.100632 2.542346 9.469552 9.282683 1.767783 0.000000 2.415519 14.119979 13.030002 4.085737 5.331160 5.280554 6.694824 4.260233 7.826401 2.802944 9.209649 2.196853 10.382979 1.105022 11.732939 12.928824 3.834499 4.347598 5.169028 5.441179 6.833199 7.038941 4.783657 4.482256 7.752085 7.939620 2.588511 3.080583 9.305821 9.460956 2.578053 3.107500 10.333645 10.479178 0.000000 2.454678 14.898579 14.007721 2.443266 4.175207 6.099221 7.352532 4.773646 8.669121 3.547530 9.931877 2.205037 11.238046 1.102691 12.490398 13.784355 2.901667 3.063684 6.254602 6.289851 7.437224 7.462298 4.944057 4.906240 8.780581 8.806126 3.806713 3.855771 9.991103 10.010997 2.463835 2.569325 11.330971 11.353865 1.794869 0.000000 12.187651 2.635518 3.164314 14.154052 15.121080 6.689818 5.277126 7.818110 4.255133 9.203349 2.808178 10.372405 2.196062 11.748150 1.108218 2.132378 12.655683 14.059746 7.042422 6.822524 5.445897 5.161284 7.740756 7.926707 4.789003 4.455439 9.464057 9.310870 3.122987 2.583095 10.468974 10.299718 3.103941 2.555797 11.954770 12.576652 0.000000 12.417599 2.606731 3.185478 14.350729 15.509858 6.696348 5.289346 7.830428 4.261554 9.209612 2.820297 10.383827 2.198384 11.755506 1.107750 2.133718 13.044281 14.391662 6.818757 7.050283 5.167232 5.472159 7.957285 7.744047 4.452498 4.796022 9.298702 9.479223 2.591506 3.146647 10.331091 10.462458 2.551230 3.104884 11.840063 12.570205 1.763307 0.000000 2.480023 14.470497 13.668013 2.563987 3.272403 6.111269 7.174139 4.862105 8.473803 4.028666 9.622796 3.028501 10.930705 2.877418 12.105574 13.402831 1.100694 2.168977 6.698204 5.975351 7.533315 6.892940 4.436133 5.374724 8.906203 8.375313 4.875592 3.816453 9.891921 9.413517 3.802244 2.312460 11.273914 10.863732 3.942266 2.849261 11.965537 12.352438 0.000000 2.440402 15.180306 14.188665 3.329887 2.648108 6.944076 8.103230 5.963035 9.216316 4.985135 10.444100 4.341707 11.613446 3.838706 12.857926 14.049718 1.099031 2.143721 7.493077 6.538210 8.647124 7.830438 5.581814 6.681772 9.634642 8.914085 5.731457 4.398703 10.869676 10.233760 5.287023 3.834664 11.951339 11.384866 4.687658 3.963914 12.715489 13.236216 1.806963 0.000000 15.250356 0.995927 2.390215 17.457951 18.380243 9.666605 8.385933 10.962803 7.086869 12.245740 5.813217 13.535104 4.516342 14.832914 3.274685 1.970905 15.912826 17.338154 9.752719 9.754674 8.496546 8.503705 11.052508 11.044023 7.201565 7.204559 12.315772 12.324927 5.976645 5.983086 13.612648 13.594226 4.688046 4.689964 14.888198 15.724197 3.545268 3.526887 15.300692 15.949475 0.000000 4.185462 17.582286 16.788671 0.995769 2.397670 8.938466 10.089690 7.552701 11.459147 6.467171 12.643440 5.066196 13.996297 4.104453 15.184668 16.516386 3.269995 1.972463 9.262709 8.996184 10.218007 9.971353 7.396059 7.723350 11.715140 11.504478 6.907064 6.539093 12.743486 12.546958 5.311092 4.847252 14.212740 14.042724 4.772072 3.170311 15.128374 15.300917 3.519983 4.084059 18.432662 0.000000 C13H24O4S 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 0 252.20169999999985 AuxInfo=1/0/N:7,6,9,8,11,10,13,12,15,14,17,16,18,2,3,4,5,1/CRV:12.3,13.3,15.1,17.1/rA:42SOO1OO1CCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s1s12;s13;s2s3s15;s1;s4s5s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4383516 0.0529772 0.0527450 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= 12880 NPrTT= 63284 LenC2= 9166 LenP2D= 28143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.25D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 213 213 213 213 213 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1207.12068801887 -1207.05181909705 0.068868921821 -1207.43756701304 -0.385747915985 -1206.99466897736 0.442898035681 -1207.60795099828 -0.613282020922 -1207.64942483558 -0.041473837301 -1207.65105715864 -0.001632323059 -1207.65133014866 -0.000272990025 -1207.65136439836 -0.000034249696 -1207.65111519477 0.000249203594 -1207.65111483348 0.000000361290 -1207.65111538391 -0.000000550436 -1207.65111546952 -0.000000085610 -1207.65111551987 -0.000000050350 -1207.65111552139 -0.000000001523 -1207.65111552148 -0.000000000086 -1207.65111552150 -0.000000000018 -1207.65111552 17 1.202548318711e+03 -5.415136328977e+03 1.715506053798e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907419. IVT= 188950 IEndB= 188950 NGot= 939524096 MDV= 548272586 LenX= 548272586 LenY= 548216449 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= 27966 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397730878. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 1.83D+02 3.90D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 6.54D+01 2.54D+00. 126 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 1.85D-01 7.75D-02. 125 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 1.18D-04 9.55D-04. 60 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 5.73D-09 6.98D-06. 7 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 4.08D-13 8.21D-08. 1 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 2.07D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 571 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.389 -6.726 149.450 -8.042 -4.509 141.888 280.627 -26.553 284.076 -15.934 -17.929 264.694 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2316.500S Fri Jan 5 09:11:14 2018 -88.08727 -18.81885 -18.81006 -18.77448 -18.76844 -10.04696 -10.03893 -9.94688 -9.92669 -9.91821 -9.90314 -9.89737 -9.89392 -9.89031 -9.89017 -9.88963 -9.88893 -9.88830 -7.68753 -5.71133 -5.70623 -5.69615 -1.02270 -1.01607 -0.94371 -0.93631 -0.75123 -0.73928 -0.72638 -0.70884 -0.68396 -0.65350 -0.62311 -0.59419 -0.56824 -0.55105 -0.52764 -0.51861 -0.51344 -0.51131 -0.45362 -0.44348 -0.44031 -0.42977 -0.42497 -0.41584 -0.41133 -0.40985 -0.39898 -0.38903 -0.38367 -0.37940 -0.36347 -0.36179 -0.35891 -0.34763 -0.34025 -0.33822 -0.33216 -0.31904 -0.31117 -0.31067 -0.30225 -0.29323 -0.28911 -0.28284 -0.28186 -0.28009 -0.27601 -0.27514 -0.26970 -0.26315 -0.24327 -0.23402 -0.19790 -0.07214 -0.05160 0.00930 0.01958 0.03142 0.03783 0.07775 0.08030 0.08344 0.08638 0.10349 0.10626 0.11323 0.11916 0.13140 0.13173 0.13638 0.13725 0.14037 0.14545 0.15461 0.15576 0.15731 0.16404 0.16889 0.17554 0.18199 0.18405 0.18998 0.19165 0.19325 0.19514 0.20101 0.21182 0.21864 0.22248 0.23237 0.23273 0.23825 0.24089 0.24503 0.24981 0.26569 0.27107 0.27314 0.27555 0.29718 0.29904 0.30196 0.30556 0.30941 0.31061 0.32271 0.32943 0.33506 0.34107 0.34870 0.36585 0.37027 0.37183 0.37729 0.38563 0.39211 0.40186 0.41907 0.43174 0.43708 0.44057 0.45414 0.46451 0.47149 0.48144 0.48736 0.49537 0.50155 0.50797 0.52305 0.53013 0.54603 0.55117 0.56195 0.57737 0.59413 0.61148 0.61967 0.62924 0.65068 0.66603 0.67854 0.69512 0.73474 0.74091 0.77350 0.78089 0.80132 0.80408 0.81215 0.83288 0.83980 0.86308 0.87820 0.89605 0.90581 0.92053 0.93204 0.94991 0.96279 0.97314 0.97878 0.99678 0.99923 1.01035 1.02444 1.02850 1.04054 1.05943 1.08080 1.09861 1.10825 1.12967 1.13807 1.15556 1.15695 1.16929 1.17634 1.18447 1.19400 1.22951 1.25507 1.27694 1.30654 1.32243 1.38788 1.46344 1.54751 1.55474 1.56526 1.63293 1.67717 5.14549 5.16804 5.24097 7.41325 22.34818 22.38927 22.48682 22.53366 22.56344 22.58478 22.60237 22.62751 22.65124 22.66677 22.67822 22.68751 22.69036 41.43106 41.45159 41.50702 41.52093 191.64939 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 S O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.169144 -0.418159 -0.230709 -0.423210 -0.224639 -0.386072 -0.383222 -0.372271 -0.385547 -0.341602 -0.368513 -0.353576 -0.376470 -0.696062 -0.487694 0.170872 -0.723692 0.276450 0.194137 0.197717 0.192706 0.193409 0.190717 0.188698 0.196712 0.197643 0.187145 0.213153 0.191116 0.191425 0.210531 0.205851 0.217055 0.219297 0.247621 0.299571 0.251967 0.252168 0.273672 0.285294 0.375212 0.382153 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O O C C C C C C C C C C C C C 0.169144 -0.042947 -0.230709 -0.041057 -0.224639 0.005782 0.002893 0.007143 0.008809 0.058697 0.014029 0.062805 0.059882 -0.148870 0.016442 0.170872 -0.164725 0.276450 0.00000 -4.57235510e-01 1.36996074e+00 -7.95530885e-01 2.28389330e+02 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