Gaussian 09 GINC-KIMIK2062 CBGUSER 000127027 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.1027999999999 0 1 AuxInfo=1/0/N:17,16,13,15,14,11,9,8,10,12,6,7,4,3,5,2,1/rA:37OOOOOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s11;s2;s7s14;s14;s15;s8;s9;s10;s11;s12;s13;s13;s14;s15;s3;s4;s5;s16;s16;s16;s17;s17;s17;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10483.inp" -scrdir="/scratch/" chk=000127027.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000127027 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 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 (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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 16 16 16 17 17 17 11 12 12 14 8 27 9 28 10 29 13 36 15 37 9 10 18 11 19 12 20 13 21 22 23 24 15 16 25 17 26 30 31 32 33 34 35 1.4286 1.4257 1.4273 1.419 1.4284 0.9726 1.4252 0.9725 1.4274 0.9724 1.4158 0.9726 1.4261 0.9719 1.5288 1.5286 1.0969 1.5305 1.0969 1.5287 1.0964 1.5254 1.0986 1.0984 1.0951 1.0937 1.5351 1.5242 1.0993 1.5243 1.0964 1.0945 1.0953 1.0947 1.0954 1.0941 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 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 11 12 8 9 10 13 15 3 3 3 9 9 10 4 4 4 8 8 11 5 5 5 8 8 12 1 1 1 9 9 13 1 1 1 2 2 10 6 6 6 11 11 23 2 2 2 15 15 16 7 7 7 14 14 17 14 14 14 30 30 31 15 15 15 33 33 34 1 2 3 4 5 6 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 12 14 27 28 29 36 37 9 10 18 10 18 18 8 11 19 11 19 19 8 12 20 12 20 20 9 13 21 13 21 21 2 10 22 10 22 22 11 23 24 23 24 24 15 16 25 16 25 25 14 17 26 17 26 26 30 31 32 31 32 32 33 34 35 34 35 35 112.5574 111.3186 107.4168 107.9839 108.0933 107.6177 107.8125 108.0165 109.4489 106.3874 111.2235 111.0112 110.5914 109.3083 109.3048 107.3924 110.7857 109.3988 110.5787 109.3898 108.2482 106.8108 111.3322 110.271 110.6547 109.9488 107.5518 108.5095 111.7309 111.0395 107.9331 109.732 110.5237 109.1606 107.9406 110.4061 109.0668 108.5698 107.7596 108.3709 111.4671 111.7383 108.8084 110.3939 108.4164 110.1531 112.6864 106.5072 108.656 109.5208 108.6415 107.6292 112.3505 109.8958 108.6798 111.1946 111.378 111.2695 108.8581 107.8038 106.1342 111.3731 111.3345 110.1498 108.864 106.4006 108.5558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 11 14 14 14 12 12 12 27 27 27 28 28 28 29 29 29 36 36 36 37 37 37 3 3 3 10 10 10 18 18 18 3 3 3 9 9 9 18 18 18 4 4 4 8 8 8 19 19 19 5 5 5 8 8 8 20 20 20 1 1 1 9 9 9 21 21 21 2 2 2 16 16 16 25 25 25 2 2 2 15 15 15 25 25 25 7 7 7 14 14 14 26 26 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 12 12 12 12 12 12 14 14 14 8 8 8 9 9 9 10 10 10 13 13 13 15 15 15 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 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 9 13 21 2 10 22 1 10 22 15 16 25 9 10 18 8 11 19 8 12 20 11 23 24 14 17 26 4 11 19 4 11 19 4 11 19 5 12 20 5 12 20 5 12 20 1 13 21 1 13 21 1 13 21 1 2 22 1 2 22 1 2 22 6 23 24 6 23 24 6 23 24 7 17 26 7 17 26 7 17 26 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 63.195 -174.9403 -58.4244 178.9044 -62.1683 57.7881 -89.1972 150.2965 31.1657 148.8428 -87.2754 31.4977 57.9181 179.1535 -61.3335 -61.8613 59.5483 179.5484 60.9079 -60.5663 -179.7499 -58.1244 62.7385 -179.6754 71.3711 -165.5771 -48.0693 -69.8067 169.6845 47.5266 170.0666 49.5577 -72.6002 46.4713 -74.0375 163.8046 72.5523 -167.8551 -44.6308 -168.1726 -48.5801 74.6443 -44.3384 75.2541 -161.5215 -176.392 64.2656 -56.2951 -55.8811 -175.2235 64.2158 65.5849 -53.7575 -174.3182 174.1478 -65.8433 54.135 53.8796 173.8885 -66.1332 -69.1253 50.8836 170.8619 58.7821 -59.7646 178.2464 179.5313 60.9846 -61.0044 -58.111 -176.6578 61.3533 63.3736 -57.4537 -178.5902 -58.0072 -178.8346 60.0289 -177.0524 62.1202 -59.0162 -174.2209 -52.6144 65.5897 -51.7226 69.884 -171.9119 66.0641 -172.3294 -54.1252 -57.5528 -179.2613 60.2593 63.7792 -57.9292 -178.4087 -174.3894 63.9021 -56.5773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51138 LenC2= 9245 LenP2D= 29902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.65D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00274 0.00299 0.00392 0.00435 0.00530 0.00631 0.00684 0.00814 0.01077 0.01351 0.01375 0.01454 0.01489 0.02978 0.03158 0.03993 0.04136 0.04356 0.04543 0.04701 0.04874 0.04901 0.05063 0.05306 0.05355 0.05512 0.05605 0.05674 0.05714 0.05797 0.05899 0.05928 0.06132 0.06765 0.07072 0.07375 0.07429 0.07776 0.08291 0.09341 0.10228 0.11495 0.11640 0.13845 0.14215 0.15426 0.15776 0.15930 0.15944 0.16007 0.16018 0.16071 0.16152 0.16239 0.16318 0.16774 0.16980 0.17052 0.17191 0.18070 0.18562 0.19442 0.20138 0.20521 0.20884 0.22166 0.25812 0.26465 0.28001 0.28699 0.29627 0.29894 0.30006 0.30117 0.32155 0.32405 0.33697 0.33856 0.33945 0.34061 0.34076 0.34185 0.34206 0.34229 0.34275 0.34299 0.34339 0.34386 0.34412 0.34580 0.35388 0.38150 0.40766 0.41465 0.41793 0.42103 0.42636 0.43111 0.47049 0.52637 0.52878 0.52971 0.53646 0.54221 RFO step: Lambda=-3.23000935D-08. 1 2 3 0.00135156 0.00000131 0.00000000 0.00000066 0.00000003 0.00000003 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 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 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 2.80015 2.82855 2.67076 2.81318 2.76866 1.87592 2.79638 1.87738 2.76416 1.87459 2.76298 1.87693 2.77867 1.87204 2.90459 2.90730 2.11146 2.91363 2.08582 2.90504 2.09579 2.89772 2.11076 2.10981 2.09841 2.08132 2.92917 2.90593 2.09964 2.89330 2.10933 2.09038 2.08924 2.08551 2.08109 2.09041 2.08391 1.99050 2.01662 1.88196 1.90076 1.87027 1.86172 1.91288 1.95049 1.85277 1.91522 1.96893 1.88940 1.88576 1.91494 1.97188 1.81282 1.91249 1.92476 1.92502 1.91567 1.86978 1.94754 1.92782 1.90483 1.89810 1.89384 1.82971 1.90957 1.99299 1.92179 1.91263 1.86424 1.91165 1.88901 1.90747 1.96632 1.92369 1.92994 1.94414 1.85490 1.90128 1.93033 1.90301 1.90234 1.88339 1.89975 1.98968 1.86227 1.92491 1.97344 1.85054 1.90711 1.97286 1.84388 1.91599 1.94046 1.93269 1.93009 1.90622 1.89596 1.85612 1.91783 1.93079 1.91213 1.90216 1.90615 1.89444 1.07346 -3.07361 -1.02370 -3.10312 -1.03924 1.05854 -1.57267 2.64391 0.49918 2.40782 -1.70615 0.38293 0.79622 2.94961 -1.29986 -1.21511 0.92451 3.01055 -0.98615 -3.07976 1.12772 -0.95309 1.16376 -3.04880 0.79921 2.97031 -1.24895 -1.06357 3.04518 0.92296 3.13346 0.95902 -1.16320 1.04758 -1.12687 3.03411 1.15909 -3.06623 -0.98030 -2.98232 -0.92445 1.16148 -0.89433 1.16353 -3.03372 -3.13511 1.11457 -1.04557 -0.99413 -3.02764 1.09541 1.12792 -0.90558 -3.06572 3.00685 -1.23955 0.93038 0.92103 2.95782 -1.15544 -1.16896 0.86783 3.03775 1.04911 -1.09293 3.09899 3.11941 0.97737 -1.11390 -0.99872 -3.14075 1.05116 1.09167 -1.01109 -3.10658 -1.01349 -3.11625 1.07145 3.14044 1.03769 -1.05781 -3.08122 -0.95870 1.09424 -0.96550 1.15701 -3.07323 1.12887 -3.03181 -0.97887 -1.18219 2.99991 0.91206 0.98926 -1.11182 3.08352 3.04297 0.94189 -1.14596 0.00005 -0.00001 -0.00003 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00006 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 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 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00004 -0.00013 0.00020 -0.00010 -0.00005 0.00014 0.00001 0.00011 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00002 -0.00011 -0.00004 -0.00006 -0.00002 0.00004 0.00000 -0.00004 -0.00001 0.00001 -0.00002 0.00000 -0.00007 -0.00001 -0.00003 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00021 0.00004 0.00009 -0.00006 -0.00012 0.00003 0.00001 0.00010 0.00002 -0.00006 -0.00002 -0.00008 0.00003 -0.00006 0.00000 -0.00003 -0.00006 0.00011 0.00005 -0.00006 -0.00005 0.00003 0.00000 0.00013 -0.00006 -0.00004 0.00003 -0.00010 0.00011 0.00004 -0.00005 0.00017 -0.00011 -0.00006 -0.00007 0.00005 0.00001 -0.00003 -0.00003 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0.00044 -0.00093 -0.00101 -0.00089 -0.00095 -0.00103 -0.00091 -0.00090 -0.00098 -0.00086 0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00005 -0.00002 0.00007 0.00004 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00006 0.00003 0.00003 0.00000 -0.00003 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00005 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00008 -0.00001 -0.00002 0.00003 0.00000 0.00002 0.00007 -0.00004 -0.00001 0.00006 0.00000 0.00002 -0.00003 -0.00002 0.00002 0.00002 0.00002 0.00000 -0.00004 -0.00005 0.00015 -0.00010 -0.00008 -0.00003 0.00012 -0.00012 -0.00003 -0.00001 0.00009 0.00003 0.00003 -0.00003 -0.00008 0.00004 0.00007 -0.00004 0.00003 -0.00003 0.00002 0.00000 0.00002 0.00002 -0.00004 0.00006 0.00001 -0.00006 0.00004 0.00003 -0.00008 0.00008 0.00000 -0.00004 0.00003 0.00000 -0.00007 -0.00002 -0.00002 0.00005 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00006 -0.00007 -0.00001 0.00024 0.00027 0.00029 -0.00040 -0.00038 -0.00036 -0.00023 -0.00015 -0.00022 -0.00073 -0.00064 -0.00077 0.00011 0.00008 0.00007 -0.00012 -0.00010 -0.00012 0.00036 0.00040 0.00023 -0.00008 -0.00006 -0.00009 -0.00117 -0.00108 -0.00118 -0.00003 -0.00005 -0.00002 0.00001 -0.00001 0.00002 0.00004 0.00001 0.00005 -0.00009 0.00001 0.00009 -0.00014 -0.00004 0.00003 -0.00014 -0.00003 0.00004 -0.00005 0.00001 -0.00013 -0.00005 0.00001 -0.00012 -0.00007 0.00000 -0.00014 0.00021 0.00017 0.00019 0.00022 0.00018 0.00020 0.00024 0.00020 0.00022 0.00006 0.00004 0.00006 -0.00005 -0.00008 -0.00006 0.00008 0.00006 0.00008 -0.00044 -0.00053 -0.00045 -0.00052 -0.00060 -0.00053 -0.00047 -0.00055 -0.00048 0.00032 0.00028 0.00029 0.00042 0.00038 0.00040 0.00044 0.00039 0.00041 -0.00026 -0.00036 -0.00035 -0.00015 -0.00024 -0.00024 -0.00018 -0.00028 -0.00027 0.00016 0.00003 -0.00014 0.00018 -0.00011 -0.00004 0.00009 -0.00001 0.00018 0.00004 0.00001 -0.00001 0.00004 -0.00003 0.00003 -0.00005 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00008 -0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00001 -0.00004 0.00001 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00029 0.00002 0.00008 -0.00003 -0.00013 0.00005 0.00008 0.00006 0.00001 0.00000 -0.00002 -0.00005 0.00000 -0.00008 0.00002 -0.00001 -0.00005 0.00011 0.00001 -0.00010 0.00010 -0.00008 -0.00008 0.00010 0.00005 -0.00016 0.00000 -0.00011 0.00021 0.00007 -0.00002 0.00014 -0.00019 -0.00002 0.00000 0.00001 0.00004 -0.00006 -0.00001 0.00003 0.00007 0.00002 -0.00004 0.00008 -0.00019 -0.00008 0.00012 0.00013 -0.00006 0.00000 0.00008 -0.00011 0.00005 0.00003 -0.00006 0.00002 0.00003 -0.00003 -0.00007 0.00006 -0.00002 0.00005 0.00000 -0.00008 0.00011 -0.00003 -0.00006 0.00058 0.00073 0.00066 -0.00066 -0.00067 -0.00074 0.00124 0.00138 0.00132 -0.00182 -0.00174 -0.00197 -0.00008 -0.00006 -0.00005 -0.00027 -0.00037 -0.00035 0.00064 0.00073 0.00064 -0.00022 -0.00018 -0.00022 -0.00340 -0.00327 -0.00336 -0.00001 0.00005 0.00000 -0.00005 0.00001 -0.00004 0.00000 0.00006 0.00001 -0.00018 -0.00017 -0.00009 -0.00011 -0.00010 -0.00002 -0.00019 -0.00018 -0.00010 -0.00012 -0.00013 -0.00031 -0.00024 -0.00025 -0.00043 -0.00013 -0.00014 -0.00032 0.00034 0.00040 0.00045 0.00044 0.00051 0.00056 0.00033 0.00040 0.00045 0.00019 0.00020 0.00019 0.00010 0.00011 0.00011 0.00033 0.00034 0.00033 -0.00098 -0.00113 -0.00110 -0.00088 -0.00103 -0.00099 -0.00097 -0.00112 -0.00108 0.00067 0.00062 0.00060 0.00071 0.00066 0.00064 0.00092 0.00087 0.00085 -0.00119 -0.00137 -0.00124 -0.00110 -0.00127 -0.00115 -0.00108 -0.00125 -0.00113 2.80031 2.82858 2.67062 2.81336 2.76855 1.87589 2.79647 1.87738 2.76434 1.87463 2.76299 1.87692 2.77871 1.87201 2.90462 2.90725 2.11145 2.91360 2.08581 2.90505 2.09577 2.89764 2.11074 2.10983 2.09840 2.08132 2.92914 2.90594 2.09960 2.89331 2.10929 2.09037 2.08923 2.08549 2.08109 2.09043 2.08392 1.99021 2.01664 1.88204 1.90073 1.87015 1.86176 1.91296 1.95055 1.85278 1.91522 1.96891 1.88935 1.88576 1.91487 1.97190 1.81281 1.91245 1.92487 1.92503 1.91557 1.86988 1.94746 1.92775 1.90493 1.89815 1.89367 1.82972 1.90946 1.99320 1.92186 1.91261 1.86438 1.91146 1.88899 1.90747 1.96633 1.92373 1.92988 1.94413 1.85493 1.90135 1.93035 1.90297 1.90241 1.88320 1.89967 1.98980 1.86240 1.92485 1.97344 1.85062 1.90700 1.97291 1.84391 1.91592 1.94048 1.93272 1.93006 1.90615 1.89601 1.85611 1.91789 1.93078 1.91206 1.90227 1.90612 1.89438 1.07404 -3.07287 -1.02304 -3.10378 -1.03992 1.05779 -1.57142 2.64529 0.50050 2.40600 -1.70789 0.38096 0.79614 2.94955 -1.29991 -1.21537 0.92414 3.01020 -0.98551 -3.07903 1.12836 -0.95331 1.16358 -3.04902 0.79582 2.96704 -1.25231 -1.06357 3.04523 0.92296 3.13341 0.95903 -1.16324 1.04758 -1.12681 3.03411 1.15891 -3.06640 -0.98039 -2.98243 -0.92455 1.16146 -0.89452 1.16336 -3.03381 -3.13523 1.11444 -1.04588 -0.99437 -3.02789 1.09497 1.12780 -0.90572 -3.06604 3.00719 -1.23915 0.93083 0.92148 2.95833 -1.15488 -1.16862 0.86823 3.03820 1.04929 -1.09273 3.09918 3.11950 0.97748 -1.11379 -0.99839 -3.14041 1.05150 1.09069 -1.01222 -3.10768 -1.01437 -3.11728 1.07045 3.13948 1.03657 -1.05889 -3.08055 -0.95809 1.09484 -0.96479 1.15767 -3.07259 1.12978 -3.03094 -0.97802 -1.18339 2.99854 0.91082 0.98817 -1.11309 3.08237 3.04189 0.94064 -1.14709 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000008 0.006084 0.001352 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.351173e-08 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 16 16 16 17 17 17 11 12 12 14 8 27 9 28 10 29 13 36 15 37 9 10 18 11 19 12 20 13 21 22 23 24 15 16 25 17 26 30 31 32 33 34 35 1.4818 1.4968 1.4133 1.4887 1.4651 0.9927 1.4798 0.9935 1.4627 0.992 1.4621 0.9932 1.4704 0.9906 1.537 1.5385 1.1173 1.5418 1.1038 1.5373 1.109 1.5334 1.117 1.1165 1.1104 1.1014 1.55 1.5378 1.1111 1.5311 1.1162 1.1062 1.1056 1.1036 1.1013 1.1062 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 8 9 10 13 15 3 3 3 9 9 10 4 4 4 8 8 11 5 5 5 8 8 12 1 1 1 9 9 13 1 1 1 2 2 10 6 6 6 11 11 23 2 2 2 15 15 16 7 7 7 14 14 17 14 14 14 30 30 31 15 15 15 33 33 34 1 2 3 4 5 6 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 12 14 27 28 29 36 37 9 10 18 10 18 18 8 11 19 11 19 19 8 12 20 12 20 20 9 13 21 13 21 21 2 10 22 10 22 22 11 23 24 23 24 24 15 16 25 16 25 25 14 17 26 17 26 26 30 31 32 31 32 32 33 34 35 34 35 35 114.0473 115.544 107.8285 108.9058 107.1589 106.6685 109.5999 111.7546 106.1559 109.7339 112.8115 108.2548 108.0461 109.7182 112.9803 103.8667 109.5778 110.2806 110.2954 109.7599 107.1304 111.5856 110.4561 109.1386 108.7532 108.5089 104.8349 109.4104 114.19 110.1103 109.5854 106.813 109.5293 108.2322 109.29 112.6618 110.2192 110.5776 111.3911 106.2782 108.9352 110.5997 109.0344 108.9958 107.9104 108.8476 114.0004 106.7004 110.2895 113.0699 106.028 109.2691 113.0366 105.6468 109.778 111.1799 110.7349 110.586 109.2184 108.6303 106.348 109.8837 110.6258 109.5571 108.9855 109.2145 108.5437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 11 11 11 14 14 14 12 12 12 27 27 27 28 28 28 29 29 29 36 36 36 37 37 37 3 3 3 10 10 10 18 18 18 3 3 3 9 9 9 18 18 18 4 4 4 8 8 8 19 19 19 5 5 5 8 8 8 20 20 20 1 1 1 9 9 9 21 21 21 2 2 2 16 16 16 25 25 25 2 2 2 15 15 15 25 25 25 7 7 7 14 14 14 26 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 11 11 11 12 12 12 12 12 12 14 14 14 8 8 8 9 9 9 10 10 10 13 13 13 15 15 15 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 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 9 13 21 2 10 22 1 10 22 15 16 25 9 10 18 8 11 19 8 12 20 11 23 24 14 17 26 4 11 19 4 11 19 4 11 19 5 12 20 5 12 20 5 12 20 1 13 21 1 13 21 1 13 21 1 2 22 1 2 22 1 2 22 6 23 24 6 23 24 6 23 24 7 17 26 7 17 26 7 17 26 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 61.505 -176.1047 -58.6534 -177.7959 -59.5443 60.6498 -90.1071 151.4849 28.6009 137.958 -97.7552 21.9405 45.6198 169.0003 -74.4764 -69.6204 52.9702 172.4921 -56.5021 -176.457 64.6135 -54.6081 66.6784 -174.6834 45.7915 170.1862 -71.5596 -60.9379 174.4757 52.8818 179.534 54.9476 -66.6463 60.0218 -64.5647 173.8415 66.411 -175.6819 -56.1668 -170.8743 -52.9672 66.5479 -51.2415 66.6656 -173.8193 -179.6286 63.8603 -59.9068 -56.9596 -173.4708 62.7622 64.6253 -51.8858 -175.6528 172.28 -71.021 53.3066 52.7714 169.4704 -66.202 -66.9763 49.7227 174.0504 60.1094 -62.62 177.559 178.7288 55.9994 -63.8216 -57.2223 -179.9517 60.2273 62.548 -57.9311 -177.9939 -58.0688 -178.5478 61.3894 179.9341 59.455 -60.6078 -176.5407 -54.9297 62.6952 -55.3192 66.2917 -176.0833 64.6793 -173.7098 -56.0848 -67.7347 171.8823 52.2572 56.6807 -63.7023 176.6725 174.3493 53.9663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.20597 0.43976 0.44628 1.13228 0.85950 0.94263 0.91276 1.09491 1.34296 1.02937 0.35810 0.52217 0.21585 1.13231 0.85945 0.94797 0.90703 1.32277 1.11685 1.02017 0.49365 0.37054 0.20448 1.13226 0.85957 0.94227 0.88729 0.99566 1.20853 1.27096 0.19870 0.44767 0.48151 1.13230 0.85950 0.94397 0.90964 1.23694 1.08939 1.13729 0.42699 0.29304 0.38375 1.17436 0.81397 0.74108 0.53817 0.87513 0.83741 0.87255 0.13116 0.09819 0.11593 1.17435 0.81401 0.74223 0.53659 0.74504 0.90382 0.93960 0.04567 0.08068 0.23902 1.17435 0.81396 0.74457 0.52939 0.87087 0.76677 0.95253 0.05729 0.02136 0.23406 1.17436 0.81393 0.74632 0.51967 0.74248 0.92838 0.91944 0.05022 0.05559 0.13936 1.17446 0.81388 0.75863 0.52260 0.78967 0.80093 0.93211 -0.00790 0.08961 0.15706 1.17431 0.81414 0.74550 0.59927 0.88554 0.81048 0.93162 0.14303 0.08652 0.18680 1.17437 0.81398 0.74783 0.50506 0.84830 0.90446 0.82979 -0.00963 0.08802 0.04486 1.17440 0.81406 0.74297 0.55377 0.87328 0.81225 0.88188 0.12273 0.01166 0.12372 1.17420 0.81427 0.72630 0.68347 0.91772 0.90954 0.90911 0.23400 0.18102 0.20662 1.17419 0.81430 0.72798 0.67787 0.93584 0.89411 0.90437 0.21652 0.18148 0.18303 0.52314 0.27109 0.51507 0.18308 0.51134 0.18075 0.52031 0.27173 0.52607 0.31047 0.51909 0.27208 0.51690 0.24005 0.52339 0.28750 0.52455 0.28511 0.49357 0.15059 0.49803 0.17031 0.50289 0.18090 0.51346 0.26982 0.50975 0.23647 0.51633 0.27589 0.50815 0.22991 0.51378 0.29368 0.51263 0.25598 0.49149 0.15220 0.50107 0.15625 0.3525 0.5433 5.5925 5.6299 -96.4085 -122.2682 -99.0105 -4.9232 -4.3681 -12.3366 9.4872 -16.3725 6.8852 -4.9232 -4.3681 -12.3366 -7.9316 -15.1005 -5.4784 -27.3711 -17.8884 60.6998 22.9226 -7.3782 -2.0699 -6.8475 -3914.0181 -2051.8165 -426.8923 -25.2624 -81.8749 -33.5965 -81.0660 17.6799 12.3926 -912.2680 -739.8451 -356.2051 -35.2028 3.2675 -4.2205 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1027999999999 AuxInfo=1/0/N:17,16,13,15,14,11,9,8,10,12,6,7,4,3,5,2,1/rA:37OOOOOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s11;s2;s7s14;s14;s15;s8;s9;s10;s11;s12;s13;s13;s14;s15;s3;s4;s5;s16;s16;s16;s17;s17;s17;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337016 0.000000 4.186460 4.796362 0.000000 3.790335 5.633660 2.933180 0.000000 3.734375 2.906856 2.877808 4.916849 0.000000 2.803571 4.878059 6.263495 4.446035 6.398490 0.000000 4.830224 2.978589 7.564137 8.435615 5.490871 6.675822 0.000000 2.870489 3.754887 1.465112 2.467196 2.455216 4.972899 6.672560 0.000000 2.454263 4.197705 2.485627 1.479780 3.829491 3.857282 6.970176 1.537045 0.000000 2.478319 2.407515 2.401634 3.851494 1.462728 5.153463 5.251423 1.538476 2.561838 0.000000 1.481775 3.690152 3.826232 2.519620 4.239394 2.462745 6.309530 2.515540 1.541825 2.962839 0.000000 1.496807 1.413304 3.776850 4.328132 2.414013 4.170955 4.364774 2.526514 2.959997 1.537281 2.498732 0.000000 2.389665 4.715866 5.054945 3.111966 5.708459 1.462108 6.910815 3.910132 2.581884 4.356332 1.533406 3.778936 0.000000 3.171006 1.488672 6.116129 6.696380 3.975980 5.129556 2.520117 4.958095 5.332687 3.728763 4.498621 2.455205 5.370081 0.000000 3.946778 2.474062 7.243905 7.695978 5.269169 5.498359 1.470409 6.134657 6.289157 4.872530 5.377340 3.650172 5.919535 1.550050 0.000000 4.404013 2.447208 6.542362 7.547864 3.931502 6.482409 3.060257 5.528999 6.243529 4.243431 5.592637 3.298587 6.660144 1.537753 2.589663 0.000000 3.560944 2.966004 7.290921 7.300807 5.860009 4.594625 2.397807 6.152573 5.938744 5.089339 4.926629 3.856227 5.097064 2.569866 1.531070 3.951555 0.000000 3.290320 4.126642 2.121436 2.698844 2.617781 5.136228 7.102621 1.117338 2.164921 2.163419 2.773063 2.802941 4.231390 5.093688 6.428237 5.494206 6.580803 0.000000 2.745131 4.384163 2.699605 2.047182 4.234448 4.142010 6.918693 2.181036 1.103769 2.872241 2.185434 3.391038 2.785421 5.644268 6.396008 6.654034 5.892800 3.087659 0.000000 2.768798 2.577590 2.602154 4.194926 2.136154 5.442838 5.054435 2.171560 2.857192 1.109042 3.403607 2.165510 4.567890 4.053552 4.912552 4.690161 4.980386 3.081251 2.725614 0.000000 2.131514 4.030879 4.169645 2.791266 4.349224 2.699286 6.714979 2.786578 2.192967 3.338153 1.116967 2.746991 2.178814 4.594798 5.651059 5.517831 5.387090 2.576186 3.109258 4.052088 0.000000 2.128991 2.111829 4.160899 4.525725 2.615851 4.304691 4.888666 2.830605 3.373208 2.189996 2.747912 1.116462 4.087856 2.571532 3.991775 3.121880 4.385055 2.646869 4.071358 3.096131 2.522228 0.000000 2.634053 4.810140 5.130693 3.438545 5.926244 2.134279 6.783324 4.169200 2.794174 4.486814 2.165517 4.063448 1.110431 5.611300 5.964011 6.976327 4.982044 4.740509 2.540970 4.422906 3.092867 4.628054 0.000000 3.369983 5.705343 5.320772 2.844123 6.360475 2.062419 7.999266 4.300610 2.877127 5.053461 2.180092 4.642901 1.101386 6.363188 6.985023 7.584807 6.179306 4.499521 3.160931 5.325430 2.522184 4.824769 1.801067 0.000000 2.925513 2.125871 6.253100 6.388952 4.369668 4.415721 3.438406 4.941210 5.139722 3.982814 4.067110 2.506243 4.846716 1.111082 2.151042 2.187265 2.772551 4.921601 5.593339 4.484346 3.977871 2.298447 5.267241 5.776895 0.000000 4.759280 3.408225 8.168259 8.502669 6.074151 5.965636 2.119267 6.995306 7.147817 5.783463 6.109016 4.470885 6.591033 2.140527 1.116209 2.795722 2.178684 7.163269 7.343963 5.935915 6.236285 4.589657 6.738951 7.619634 2.423972 0.000000 4.681116 5.622770 0.992696 2.465731 3.813435 6.392840 8.428610 2.005640 2.552158 3.262782 4.021316 4.499867 5.089842 6.912675 8.033227 7.405283 7.970083 2.464519 2.774143 3.464861 4.324197 4.812242 5.187258 5.151710 6.944997 8.944292 0.000000 4.019336 5.839300 3.355973 0.993469 5.039418 4.477709 8.710513 2.722760 2.032093 4.132152 2.658718 4.455480 3.339830 6.751297 7.858685 7.512039 7.558944 2.532278 2.880622 4.694573 2.510333 4.403657 3.936071 2.961728 6.324287 8.572785 2.910814 0.000000 4.449945 3.795547 2.458200 4.971846 0.991988 7.073952 6.280386 2.580291 4.055440 1.994937 4.775118 3.272959 6.229671 4.938532 6.174566 4.852932 6.715575 2.813939 4.373929 2.409158 4.932218 3.520226 6.383670 6.790326 5.354172 7.014676 3.392626 5.154488 0.000000 5.223261 3.424095 7.600131 8.454214 4.990770 6.988140 3.363454 6.536431 7.183390 5.310025 6.392913 4.259031 7.357411 2.194876 2.828594 1.106182 4.268874 6.421606 7.628880 5.775792 6.228566 3.958476 7.725325 8.274062 2.573991 2.581356 8.440495 8.354567 5.907268 0.000000 4.906760 2.662751 6.590650 7.959485 3.869656 7.220389 2.815268 5.771947 6.606065 4.348068 6.155951 3.710702 7.261495 2.188794 2.906657 1.105579 4.302191 5.867721 6.893438 4.606878 6.214152 3.766642 7.448309 8.215499 3.107087 3.266498 7.519838 8.021488 4.678183 1.803074 0.000000 4.394309 2.722654 6.029202 7.102732 3.374854 6.522804 4.087367 5.037227 5.909872 3.905261 5.365494 3.123763 6.588162 2.185417 3.539222 1.103604 4.751274 4.823740 6.461451 4.565980 5.134099 2.666194 7.021317 7.412735 2.508588 3.772432 6.862235 6.967996 4.280642 1.794872 1.768362 0.000000 2.955009 2.590494 6.475735 6.551306 5.329590 4.312240 2.702635 5.432605 5.162432 4.403802 4.329954 3.371735 4.522362 2.792024 2.168846 4.226843 1.101264 6.006681 4.980049 4.135318 4.975199 4.131953 4.247526 5.621959 3.100031 3.091001 7.137800 6.921912 6.101272 4.786093 4.453718 4.904153 0.000000 3.414741 3.395134 7.463280 7.076375 6.191766 3.832623 3.373386 6.200015 5.825473 5.339245 4.599353 3.957082 4.596569 2.860999 2.181992 4.293721 1.106199 6.510884 5.898757 5.392737 4.935443 4.298506 4.639628 5.623880 2.610091 2.485668 8.054648 7.237991 7.082792 4.513660 4.875594 4.959969 1.796970 0.000000 4.578641 3.946049 8.238484 8.249715 6.828738 5.362060 2.568618 7.161201 6.896008 6.073372 5.912696 4.918439 5.927123 3.515399 2.165786 4.749020 1.102760 7.644376 6.745654 5.848451 6.425380 5.481007 5.692979 6.997216 3.784831 2.544057 8.918472 8.557433 7.653120 4.935386 4.977952 5.652157 1.796723 1.793227 0.000000 2.346314 4.134969 6.267722 4.888539 6.014494 0.993227 5.718444 4.935928 4.017966 4.814823 2.570909 3.657854 1.989306 4.278810 4.530947 5.693801 3.609661 5.159309 4.247059 5.056775 2.892620 3.870374 2.413825 2.872681 3.612635 5.002331 6.546754 4.974424 6.766019 6.173635 6.413232 5.854680 3.395707 2.847814 4.397444 0.000000 5.272201 3.141306 7.618844 8.752775 5.278626 7.313672 0.990639 6.793114 7.294821 5.309394 6.723010 4.536340 7.492730 2.618651 2.029959 2.618619 3.270397 7.145640 7.319088 5.193213 7.036746 4.946285 7.438469 8.558278 3.636609 2.464274 8.532069 8.979573 6.046957 2.884122 2.117277 3.646589 3.553137 4.155337 3.527349 6.379103 0.000000 0.6049300 0.2928634 0.2158239 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= 205 205 205 205 205 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51138 LenC2= 9206 LenP2D= 29661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.75D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -918.041780336921 -918.084974120176 -0.043193783255 -918.411117788149 -0.326143667973 -918.430507662046 -0.019389873897 -918.434989917277 -0.004482255231 -918.435465939333 -0.000476022056 -918.435476486783 -0.000010547450 -918.435706613969 -0.000230127186 -918.435706907829 -0.000000293860 -918.435707090400 -0.000000182571 -918.435707164332 -0.000000073932 -918.435707167615 -0.000000003283 -918.435707168000 -0.000000000385 -918.435707168008 -0.000000000008 -918.435707167994 0.000000000014 -918.435707168 15 9.156590587637e+02 -4.999328405608e+03 1.742591872202e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 402653184 MDV= 157066651 LenX= 157066651 LenY= 157022110 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.38691810e-01 2.13760587e-01 2.20026261e+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 8 8 8 8 8 8 8 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 -0.018501507 0.024610865 -0.017184892 0.027593947 -0.002022535 -0.019703615 -0.007182295 -0.021527808 -0.017357624 0.032356872 0.003114047 -0.010259003 -0.011905880 -0.024856482 -0.011922061 -0.003506569 0.029008149 0.022015322 -0.010236761 -0.008955601 -0.026803533 -0.001424838 0.009557362 -0.016216229 -0.021618643 0.001535789 0.008944372 0.006194513 -0.002054388 0.001598061 0.021876337 0.004730444 -0.007363433 -0.007320508 -0.017353006 -0.015618973 0.001972226 -0.007137328 -0.006593715 -0.022158846 0.011580130 0.024766768 0.011468398 0.010542741 -0.002524190 -0.004893922 -0.003895651 0.003937963 -0.003058016 -0.002055065 -0.006723977 -0.004781298 0.006330137 0.017685831 0.001642038 -0.000084373 -0.003124039 -0.001002849 0.000586668 -0.002733169 0.003494740 -0.001929847 0.012951203 0.001470993 0.000652391 0.015335154 0.005259397 -0.007137545 -0.012164186 0.003267244 -0.000795126 0.003002961 0.003346222 0.007978500 0.003620746 -0.000453490 0.007133150 0.013054955 0.017891572 0.001674815 0.000961074 0.002737646 -0.000099722 0.018384572 0.000952420 -0.003539614 0.018002367 -0.005320975 0.002123194 0.006094911 -0.001495461 -0.003923933 -0.004825963 0.004821865 -0.001048382 0.004739077 0.004895035 -0.003889803 -0.000447256 0.003627574 0.004764753 0.003650495 -0.005727638 0.002491995 -0.000440200 -0.016122160 -0.002993069 -0.003889184 -0.008157382 -0.013115852 0.007149412 0.032356872 0.011454563 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -918.471365962384 -918.471538515918 -0.000172553534 -918.471536191381 0.000002324536 -918.471540308574 -0.000004117192 -918.471391354009 0.000148954565 -918.471391507392 -0.000000153383 -918.471391604057 -0.000000096666 -918.471391659596 -0.000000055538 -918.471391666150 -0.000000006555 -918.471391666195 -0.000000000045 -918.471391666235 -0.000000000040 -918.471391666 11 9.143185551635e+02 -4.950655611241e+03 1.719404410888e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 402653184 MDV= 157066651 LenX= 157066651 LenY= 157022110 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= 22155 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.795525 -18.786468 -18.780583 -18.779833 -18.767724 -18.760159 -18.752310 -10.014528 -9.977167 -9.974193 -9.973877 -9.966947 -9.964338 -9.954038 -9.952483 -9.899157 -9.876610 -0.987813 -0.967662 -0.949823 -0.940074 -0.930708 -0.923692 -0.917194 -0.733849 -0.733506 -0.701594 -0.666637 -0.639145 -0.602029 -0.574116 -0.569153 -0.550286 -0.526237 -0.494941 -0.494235 -0.478759 -0.472497 -0.455520 -0.443987 -0.438827 -0.423234 -0.416302 -0.406533 -0.395889 -0.384794 -0.378268 -0.371481 -0.361506 -0.358793 -0.342195 -0.331074 -0.328457 -0.322548 -0.311700 -0.309865 -0.305263 -0.291903 -0.289406 -0.285370 -0.268671 -0.263102 -0.245117 -0.237786 -0.229665 -0.227222 -0.221507 -0.211889 -0.011473 0.020113 0.028221 0.040268 0.055804 0.062439 0.068976 0.082364 0.088981 0.092441 0.097914 0.100568 0.108546 0.119111 0.121036 0.123131 0.126400 0.135369 0.142756 0.143998 0.152093 0.157850 0.164470 0.175712 0.180909 0.182845 0.188115 0.195072 0.197953 0.201073 0.207849 0.212653 0.221191 0.230238 0.237535 0.249985 0.257866 0.267830 0.287622 0.299061 0.300653 0.312407 0.321778 0.326849 0.336987 0.344187 0.360267 0.365496 0.382380 0.387931 0.391145 0.391734 0.397137 0.407991 0.418204 0.422143 0.431683 0.442792 0.450479 0.462882 0.497237 0.499101 0.514090 0.539134 0.541749 0.552280 0.584104 0.628410 0.642833 0.654590 0.676043 0.682657 0.713500 0.721345 0.770547 0.784941 0.786083 0.808265 0.816611 0.838139 0.840006 0.856337 0.858732 0.864501 0.866399 0.887322 0.901690 0.904923 0.930032 0.942868 0.960729 0.969712 0.989151 0.999587 1.009818 1.018982 1.026584 1.036432 1.051300 1.070670 1.075544 1.095645 1.102439 1.117263 1.125985 1.134465 1.152107 1.161025 1.179128 1.195596 1.212617 1.225713 1.266368 1.299451 1.316915 1.351738 1.404365 1.472220 1.623837 1.659270 1.664337 1.719041 1.757530 1.772846 1.871300 22.381199 22.459854 22.507417 22.532357 22.590417 22.597477 22.620387 22.630243 22.645596 22.650268 41.450522 41.490512 41.495059 41.509048 41.530399 41.552471 41.594448 29.118368 29.116885 29.116243 29.118139 29.118112 29.118805 29.118427 15.959806 15.957966 15.957830 15.957743 15.957498 15.959378 15.960561 15.958335 15.956005 15.955965 2.311764 2.434087 2.517971 2.499357 2.647068 2.557720 2.639531 1.777294 1.736284 1.732636 1.430193 1.758244 1.749441 1.522847 1.691163 1.316606 1.620855 1.571318 1.504321 1.514132 1.407649 1.480310 1.516131 1.786215 1.530088 1.568635 1.301489 1.335587 1.436227 1.430956 1.527835 1.588488 1.342069 1.201479 1.387022 1.639802 1.615040 1.936129 2.025267 1.677765 2.161870 2.202198 2.163441 2.097666 2.223685 2.208942 2.302446 2.290865 2.319021 2.265932 2.250133 1.947159 1.801938 1.676384 1.545269 1.690847 1.884480 1.949107 1.573078 1.821800 1.473215 1.630552 1.553707 1.648310 1.490053 1.600104 1.781734 1.460651 1.515136 1.391124 1.478791 1.654508 1.535620 1.950142 1.424821 1.572258 1.712425 1.499268 1.833477 1.434226 1.519636 1.972161 1.957168 1.550787 1.701111 2.083758 2.000806 1.498498 2.090569 1.523909 1.684392 1.521232 1.879172 1.711421 1.656115 1.634391 1.921206 1.780010 2.345567 2.191318 1.927660 1.926563 2.241465 2.170535 1.991111 2.102536 2.189131 2.168705 1.928066 2.283283 2.009812 1.951949 2.062888 2.203705 1.984066 1.992343 1.940162 2.146656 2.449639 2.460145 2.459101 2.404013 2.434377 2.449884 2.746158 2.759235 2.765039 2.619420 2.758231 2.752538 3.025463 2.871967 2.942074 2.755568 2.812259 2.862461 2.868941 3.009439 3.052461 2.803467 2.853811 2.908348 2.926115 2.785904 2.948178 2.918312 2.812038 2.825522 2.746477 2.704186 2.886849 2.704686 2.658647 2.733686 2.786411 2.766801 2.688121 2.830877 2.829013 2.748342 2.838488 2.878355 2.911228 3.106597 3.001027 3.269235 2.953676 3.348701 3.260906 4.551556 4.693031 4.757364 4.937956 5.042348 5.244627 5.375350 57.415785 57.416469 57.412271 57.400629 57.388491 57.405544 57.377041 57.376512 57.385965 57.389787 105.853845 105.850731 105.848921 105.849567 105.845333 105.842340 105.841270 9.143185551635D+02 PT6488.100S Fri Jul 7 02:06:42 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O O O O 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 -0.243645 -0.211239 -0.401465 -0.410532 -0.375225 -0.424413 -0.412806 -0.197965 -0.221010 -0.165149 -0.089746 -0.031030 -0.377210 0.052961 -0.110720 -0.756249 -0.709686 0.205770 0.301852 0.307915 0.207969 0.163451 0.208831 0.243053 0.189110 0.190343 0.355837 0.331654 0.316214 0.216717 0.253778 0.207786 0.261938 0.192538 0.231393 0.356307 0.342673 0.00000 -18.76016 -18.75231 -10.01453 -9.97717 -9.97419 -9.97388 -9.96695 -9.96434 -9.95404 -9.95248 -9.89916 -9.87661 -0.98781 -0.96766 -0.94982 -0.94007 -0.93071 -0.92369 -0.91719 -0.73385 -0.73351 -0.70159 -0.66664 -0.63914 -0.60203 -0.57412 -0.56915 -0.55029 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0.00436 -0.00535 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13244 0.85927 0.94543 0.92955 1.02437 1.09482 1.27716 0.25748 0.32902 0.43474 1.13236 0.85935 0.94259 0.92758 0.95106 1.28659 1.18709 0.14423 0.44117 0.36975 1.13233 0.85948 0.94181 0.92321 1.01588 1.14022 1.28737 0.24633 0.42282 0.48645 1.13238 0.85942 0.94743 0.92461 1.03605 1.33518 1.05612 0.34277 0.53315 0.26544 1.13234 0.85946 0.94400 0.92526 1.22393 0.97648 1.23962 0.44928 0.23392 0.46666 1.13236 0.85948 0.94783 0.90596 0.98656 1.16180 1.28701 0.21541 0.43984 0.50127 1.13237 0.85945 0.94709 0.91905 1.26460 1.04072 1.12768 0.47483 0.25847 0.41054 1.17442 0.81400 0.73894 0.54560 0.85984 0.79859 0.89801 0.11910 0.08045 0.11734 1.17444 0.81400 0.74124 0.55912 0.70990 0.89262 0.95039 0.03299 0.08277 0.24431 1.17440 0.81399 0.74388 0.54777 0.87261 0.76905 0.92106 0.07923 0.02979 0.14056 1.17445 0.81399 0.74504 0.54001 0.71989 0.90589 0.92541 0.05129 0.03724 0.15897 1.17454 0.81394 0.75972 0.53733 0.77539 0.78399 0.92625 -0.01936 0.07135 0.17311 1.17438 0.81416 0.74287 0.61724 0.87500 0.80338 0.91650 0.14975 0.08892 0.16581 1.17450 0.81398 0.74831 0.54369 0.80343 0.88983 0.83641 0.01416 0.08988 0.07868 1.17448 0.81409 0.74363 0.55326 0.86468 0.82554 0.84108 0.11745 0.02331 0.08238 1.17423 0.81431 0.72510 0.69421 0.91723 0.89315 0.90737 0.21855 0.15448 0.20385 1.17422 0.81431 0.72738 0.68619 0.93125 0.88473 0.90357 0.22039 0.17201 0.17914 0.51164 0.28878 0.51255 0.21479 0.50819 0.24333 0.51190 0.27960 0.51390 0.29548 0.51150 0.28462 0.51383 0.25900 0.51627 0.29654 0.51558 0.30975 0.47799 0.15827 0.48691 0.17885 0.48012 0.15339 0.50768 0.28094 0.50840 0.26930 0.50837 0.24808 0.50558 0.23096 0.50988 0.30955 0.50843 0.25730 0.48176 0.16209 0.49065 0.17512 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 O O O O O O O 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 -0.284296 -0.241770 -0.455917 -0.432550 -0.450953 -0.437505 -0.434804 -0.146298 -0.201776 -0.092341 -0.072175 0.003734 -0.348024 0.007125 -0.039909 -0.702482 -0.693199 0.199583 0.272667 0.248481 0.208499 0.190618 0.203877 0.227173 0.187180 0.174672 0.363745 0.334249 0.366490 0.211380 0.222301 0.243545 0.263465 0.180570 0.234264 0.356149 0.334229 0.00000 5.87305206e-01 -4.39380870e-01 1.48955936e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4928 -1.1168 3.7861 4.2202 -96.7995 -115.1159 -101.8858 -3.6778 -4.6565 -1.3846 7.8009 -10.5155 2.7146 -3.6778 -4.6565 -1.3846 32.5910 -72.2667 -16.6460 -19.3700 -24.3954 61.6522 22.8555 0.9909 -21.8720 -3.2045 -4051.3699 -2035.1795 -431.1195 65.7783 13.9773 -61.4052 63.0372 41.3457 89.9354 -919.7266 -757.4561 -392.1754 38.1008 22.5796 10.2391 0 -918.4713917 7.642E-9 1.816E-5 5.7997807,-7.8179936,2.018213,-2.7343285,-3.4620281,-1.0294327 C01 [X(C10H20O7)] 0.5873052 -0.4393809 1.4895594 @ -0.000050529 -0.000033794 -0.000049272 0.000030800 0.000012593 0.000012636 -0.000004789 0.000025147 0.000014030 0.000008868 -0.000009932 0.000004783 -0.000033713 -0.000043717 0.000037476 -0.000004245 -0.000007114 -0.000003131 -0.000025526 -0.000010346 0.000011879 0.000017234 -0.000029890 0.000003632 -0.000024801 -0.000009476 -0.000016626 0.000018020 0.000077869 -0.000048681 0.000076350 0.000030775 0.000021840 -0.000014620 0.000008865 0.000002855 -0.000014055 -0.000011895 0.000008136 -0.000028120 0.000001021 0.000005105 0.000008637 0.000010718 0.000005852 0.000008466 -0.000005022 0.000013910 0.000012704 -0.000003636 0.000014740 -0.000000103 0.000004037 -0.000004764 -0.000002430 0.000005552 0.000000734 -0.000000619 -0.000010081 0.000007635 -0.000008861 -0.000001317 -0.000007024 0.000002876 0.000001098 0.000002206 0.000000707 0.000003192 -0.000001979 0.000000851 0.000000463 -0.000011263 0.000009618 -0.000010235 0.000003835 0.000005512 0.000001737 -0.000006227 -0.000011785 -0.000005381 -0.000004532 -0.000000588 0.000006883 -0.000011769 0.000021575 -0.000008117 -0.000004345 0.000000174 0.000001238 0.000001287 0.000004991 0.000004361 0.000006232 -0.000001210 0.000002792 0.000001247 -0.000003897 -0.000001508 -0.000004363 -0.000007736 0.000004383 0.000001324 -0.000001820 -0.000003544 -0.000001533 0.000000304 0.000001898 -0.000002874 0.000011758 0.000000383 -0.000002990 232.1027999999999 AuxInfo=1/0/N:17,16,13,15,14,11,9,8,10,12,6,7,4,3,5,2,1/rA:37OOOOOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s11;s2;s7s14;s14;s15;s8;s9;s10;s11;s12;s13;s13;s14;s15;s3;s4;s5;s16;s16;s16;s17;s17;s17;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000127027 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C10H20O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1027999999999 0 1 AuxInfo=1/0/N:17,16,13,15,14,11,9,8,10,12,6,7,4,3,5,2,1/rA:37OOOOOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s11;s2;s7s14;s14;s15;s8;s9;s10;s11;s12;s13;s13;s14;s15;s3;s4;s5;s16;s16;s16;s17;s17;s17;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9543.inp" -scrdir="/scratch/" chk=000127027-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 000127027 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 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 (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| 0.000332 0.000063 0.122497 0.028399 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.613322e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1398.4613026192 210 488 210 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1027999999999 AuxInfo=1/0/N:17,16,13,15,14,11,9,8,10,12,6,7,4,3,5,2,1/rA:37OOOOOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s11;s2;s7s14;s14;s15;s8;s9;s10;s11;s12;s13;s13;s14;s15;s3;s4;s5;s16;s16;s16;s17;s17;s17;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337015 0.000000 4.186460 4.796361 0.000000 3.790335 5.633659 2.933180 0.000000 3.734374 2.906856 2.877807 4.916849 0.000000 2.803572 4.878059 6.263495 4.446034 6.398489 0.000000 4.830223 2.978589 7.564137 8.435615 5.490871 6.675822 0.000000 2.870489 3.754887 1.465112 2.467196 2.455216 4.972898 6.672559 0.000000 2.454263 4.197705 2.485627 1.479779 3.829491 3.857282 6.970176 1.537045 0.000000 2.478319 2.407515 2.401633 3.851493 1.462728 5.153462 5.251423 1.538475 2.561838 0.000000 1.481775 3.690151 3.826232 2.519620 4.239394 2.462744 6.309529 2.515540 1.541825 2.962838 0.000000 1.496807 1.413304 3.776850 4.328133 2.414013 4.170956 4.364773 2.526514 2.959997 1.537281 2.498732 0.000000 2.389665 4.715866 5.054946 3.111966 5.708458 1.462107 6.910814 3.910132 2.581884 4.356332 1.533407 3.778936 0.000000 3.171006 1.488672 6.116129 6.696379 3.975980 5.129556 2.520116 4.958094 5.332687 3.728763 4.498620 2.455204 5.370081 0.000000 3.946778 2.474063 7.243905 7.695977 5.269169 5.498359 1.470409 6.134656 6.289157 4.872530 5.377339 3.650171 5.919534 1.550049 0.000000 4.404013 2.447209 6.542362 7.547864 3.931503 6.482409 3.060257 5.528999 6.243529 4.243432 5.592637 3.298587 6.660145 1.537753 2.589663 0.000000 3.560944 2.966005 7.290921 7.300807 5.860009 4.594625 2.397806 6.152572 5.938744 5.089340 4.926629 3.856227 5.097064 2.569866 1.531070 3.951556 0.000000 3.290320 4.126642 2.121435 2.698844 2.617781 5.136227 7.102621 1.117339 2.164921 2.163419 2.773064 2.802941 4.231390 5.093688 6.428237 5.494206 6.580803 0.000000 2.745131 4.384162 2.699605 2.047182 4.234447 4.142010 6.918693 2.181035 1.103770 2.872240 2.185434 3.391038 2.785421 5.644267 6.396007 6.654035 5.892800 3.087659 0.000000 2.768798 2.577590 2.602153 4.194926 2.136154 5.442838 5.054435 2.171559 2.857192 1.109042 3.403607 2.165511 4.567889 4.053552 4.912552 4.690162 4.980386 3.081251 2.725614 0.000000 2.131514 4.030879 4.169645 2.791266 4.349223 2.699286 6.714978 2.786578 2.192966 3.338153 1.116967 2.746991 2.178814 4.594798 5.651058 5.517831 5.387090 2.576186 3.109258 4.052087 0.000000 2.128991 2.111828 4.160899 4.525725 2.615851 4.304691 4.888666 2.830604 3.373208 2.189996 2.747912 1.116462 4.087856 2.571532 3.991775 3.121880 4.385055 2.646869 4.071357 3.096132 2.522228 0.000000 2.634053 4.810140 5.130693 3.438544 5.926244 2.134279 6.783324 4.169200 2.794174 4.486813 2.165517 4.063448 1.110430 5.611300 5.964010 6.976328 4.982044 4.740509 2.540970 4.422906 3.092867 4.628054 0.000000 3.369984 5.705343 5.320772 2.844123 6.360475 2.062419 7.999266 4.300611 2.877127 5.053461 2.180093 4.642902 1.101386 6.363188 6.985023 7.584808 6.179306 4.499521 3.160931 5.325430 2.522184 4.824769 1.801067 0.000000 2.925513 2.125872 6.253100 6.388952 4.369668 4.415722 3.438405 4.941210 5.139722 3.982814 4.067110 2.506242 4.846716 1.111082 2.151041 2.187265 2.772551 4.921601 5.593339 4.484347 3.977871 2.298447 5.267241 5.776895 0.000000 4.759280 3.408225 8.168258 8.502668 6.074151 5.965636 2.119267 6.995305 7.147816 5.783463 6.109015 4.470884 6.591032 2.140527 1.116209 2.795722 2.178684 7.163269 7.343963 5.935915 6.236284 4.589657 6.738951 7.619634 2.423971 0.000000 4.681117 5.622770 0.992696 2.465731 3.813435 6.392840 8.428610 2.005640 2.552159 3.262782 4.021317 4.499868 5.089842 6.912675 8.033227 7.405284 7.970083 2.464519 2.774143 3.464861 4.324197 4.812242 5.187258 5.151710 6.944997 8.944292 0.000000 4.019336 5.839299 3.355973 0.993469 5.039417 4.477708 8.710512 2.722760 2.032093 4.132152 2.658718 4.455480 3.339830 6.751296 7.858685 7.512039 7.558944 2.532278 2.880622 4.694573 2.510333 4.403657 3.936071 2.961728 6.324287 8.572784 2.910815 0.000000 4.449945 3.795546 2.458200 4.971846 0.991988 7.073952 6.280386 2.580291 4.055440 1.994938 4.775118 3.272960 6.229672 4.938532 6.174566 4.852933 6.715575 2.813939 4.373929 2.409158 4.932219 3.520227 6.383670 6.790327 5.354173 7.014676 3.392626 5.154488 0.000000 5.223262 3.424095 7.600131 8.454214 4.990771 6.988140 3.363454 6.536431 7.183390 5.310026 6.392913 4.259031 7.357411 2.194877 2.828595 1.106182 4.268874 6.421606 7.628880 5.775793 6.228566 3.958476 7.725326 8.274062 2.573991 2.581357 8.440495 8.354567 5.907269 0.000000 4.906760 2.662751 6.590649 7.959485 3.869656 7.220389 2.815268 5.771946 6.606064 4.348068 6.155951 3.710701 7.261495 2.188794 2.906657 1.105580 4.302191 5.867721 6.893438 4.606878 6.214152 3.766641 7.448309 8.215499 3.107088 3.266499 7.519838 8.021487 4.678183 1.803075 0.000000 4.394309 2.722654 6.029201 7.102732 3.374855 6.522804 4.087367 5.037227 5.909873 3.905261 5.365494 3.123762 6.588163 2.185418 3.539223 1.103604 4.751275 4.823740 6.461451 4.565981 5.134099 2.666194 7.021318 7.412736 2.508589 3.772432 6.862236 6.967997 4.280642 1.794872 1.768362 0.000000 2.955008 2.590495 6.475735 6.551305 5.329590 4.312240 2.702635 5.432604 5.162431 4.403802 4.329953 3.371735 4.522361 2.792025 2.168846 4.226843 1.101264 6.006681 4.980048 4.135318 4.975199 4.131953 4.247526 5.621958 3.100031 3.091001 7.137800 6.921912 6.101272 4.786094 4.453718 4.904154 0.000000 3.414740 3.395135 7.463279 7.076375 6.191766 3.832624 3.373385 6.200015 5.825473 5.339245 4.599353 3.957082 4.596569 2.860999 2.181991 4.293721 1.106199 6.510884 5.898757 5.392737 4.935443 4.298506 4.639629 5.623880 2.610091 2.485668 8.054648 7.237991 7.082793 4.513660 4.875594 4.959970 1.796970 0.000000 4.578640 3.946049 8.238484 8.249714 6.828738 5.362060 2.568617 7.161200 6.896008 6.073372 5.912695 4.918439 5.927122 3.515399 2.165786 4.749020 1.102759 7.644375 6.745654 5.848451 6.425379 5.481007 5.692979 6.997216 3.784830 2.544057 8.918472 8.557433 7.653120 4.935386 4.977952 5.652157 1.796723 1.793226 0.000000 2.346314 4.134969 6.267722 4.888539 6.014494 0.993227 5.718443 4.935927 4.017966 4.814822 2.570909 3.657854 1.989306 4.278810 4.530946 5.693801 3.609661 5.159310 4.247059 5.056775 2.892620 3.870374 2.413826 2.872682 3.612635 5.002330 6.546754 4.974424 6.766020 6.173635 6.413232 5.854680 3.395706 2.847813 4.397444 0.000000 5.272201 3.141306 7.618844 8.752775 5.278627 7.313672 0.990639 6.793114 7.294822 5.309394 6.723010 4.536340 7.492730 2.618651 2.029959 2.618619 3.270397 7.145640 7.319089 5.193213 7.036746 4.946285 7.438469 8.558279 3.636609 2.464274 8.532069 8.979573 6.046957 2.884122 2.117277 3.646590 3.553138 4.155337 3.527349 6.379102 0.000000 C10H20O7 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 0 232.1027999999999 AuxInfo=1/0/N:17,16,13,15,14,11,9,8,10,12,6,7,4,3,5,2,1/rA:37OOOOOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s11;s2;s7s14;s14;s15;s8;s9;s10;s11;s12;s13;s13;s14;s15;s3;s4;s5;s16;s16;s16;s17;s17;s17;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6049300 0.2928634 0.2158240 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= 10153 NPrTT= 51138 LenC2= 9206 LenP2D= 29661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.75D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 206 207 207 207 207 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -918.112347048347 -918.146354800615 -0.034007752268 -918.445394218150 -0.299039417535 -918.466249933927 -0.020855715777 -918.470844030380 -0.004594096452 -918.471291898533 -0.000447868153 -918.471303803677 -0.000011905145 -918.471306044120 -0.000002240443 -918.471335289673 -0.000029245552 -918.471335493612 -0.000000203940 -918.471335502811 -0.000000009199 -918.471335553824 -0.000000051013 -918.471335556709 -0.000000002886 -918.471335556764 -0.000000000055 -918.471335556806 -0.000000000042 -918.471335557 15 9.143187058335e+02 -4.950656015185e+03 1.719404671175e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 939524096 MDV= 693937211 LenX= 693937211 LenY= 693892670 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140768. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.66D-15 1.00D-09 XBig12= 1.29D+02 1.57D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.66D-15 1.00D-09 XBig12= 1.61D+01 4.43D-01. 111 vectors produced by pass 2 Test12= 9.66D-15 1.00D-09 XBig12= 5.05D-02 1.74D-02. 111 vectors produced by pass 3 Test12= 9.66D-15 1.00D-09 XBig12= 1.59D-05 2.67D-04. 61 vectors produced by pass 4 Test12= 9.66D-15 1.00D-09 XBig12= 7.93D-10 2.58D-06. 3 vectors produced by pass 5 Test12= 9.66D-15 1.00D-09 XBig12= 6.95D-14 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 508 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.980 3.972 137.348 -2.328 -0.802 107.220 224.645 8.160 206.591 -0.008 6.248 189.021 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2579S Fri Jul 7 02:17:36 2017 -18.79552 -18.78647 -18.78058 -18.77983 -18.76772 -18.76016 -18.75232 -10.01452 -9.97716 -9.97420 -9.97387 -9.96695 -9.96433 -9.95403 -9.95249 -9.89914 -9.87661 -0.98781 -0.96766 -0.94982 -0.94007 -0.93070 -0.92369 -0.91720 -0.73385 -0.73350 -0.70159 -0.66663 -0.63914 -0.60203 -0.57411 -0.56915 -0.55029 -0.52624 -0.49494 -0.49423 -0.47876 -0.47250 -0.45552 -0.44398 -0.43883 -0.42323 -0.41630 -0.40653 -0.39589 -0.38479 -0.37827 -0.37148 -0.36151 -0.35879 -0.34219 -0.33107 -0.32845 -0.32255 -0.31170 -0.30986 -0.30526 -0.29190 -0.28940 -0.28537 -0.26867 -0.26310 -0.24511 -0.23778 -0.22966 -0.22722 -0.22151 -0.21189 -0.01147 0.02011 0.02823 0.04027 0.05581 0.06244 0.06898 0.08236 0.08898 0.09245 0.09791 0.10057 0.10855 0.11912 0.12103 0.12313 0.12640 0.13537 0.14276 0.14401 0.15209 0.15785 0.16447 0.17571 0.18092 0.18284 0.18811 0.19507 0.19795 0.20108 0.20785 0.21266 0.22119 0.23025 0.23753 0.24998 0.25787 0.26784 0.28762 0.29906 0.30066 0.31241 0.32180 0.32685 0.33699 0.34419 0.36027 0.36550 0.38237 0.38793 0.39114 0.39172 0.39714 0.40799 0.41819 0.42215 0.43168 0.44280 0.45048 0.46289 0.49724 0.49909 0.51407 0.53914 0.54174 0.55228 0.58412 0.62841 0.64283 0.65460 0.67604 0.68266 0.71350 0.72134 0.77054 0.78495 0.78608 0.80826 0.81662 0.83815 0.84001 0.85633 0.85874 0.86450 0.86641 0.88732 0.90168 0.90493 0.93005 0.94289 0.96073 0.96971 0.98916 0.99958 1.00982 1.01897 1.02659 1.03643 1.05129 1.07067 1.07555 1.09565 1.10244 1.11727 1.12598 1.13447 1.15212 1.16103 1.17912 1.19561 1.21260 1.22572 1.26638 1.29946 1.31691 1.35174 1.40438 1.47221 1.62384 1.65926 1.66433 1.71906 1.75753 1.77286 1.87131 22.38120 22.45986 22.50742 22.53236 22.59041 22.59748 22.62039 22.63025 22.64560 22.65027 41.45053 41.49051 41.49506 41.50904 41.53040 41.55247 41.59445 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 O O O O O O O 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 -0.284287 -0.241815 -0.455973 -0.432592 -0.450952 -0.437478 -0.434773 -0.146173 -0.201718 -0.092396 -0.072310 0.003777 -0.348085 0.007569 -0.040235 -0.702624 -0.693022 0.199579 0.272633 0.248526 0.208504 0.190663 0.203900 0.227184 0.187137 0.174698 0.363733 0.334243 0.366504 0.211365 0.222269 0.243513 0.263457 0.180548 0.234240 0.356168 0.334223 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 O O O O O O O C C C C C C C C C C -0.284287 -0.241815 -0.092240 -0.098349 -0.084448 -0.081310 -0.100550 0.053405 0.070915 0.156129 0.136194 0.194441 0.083000 0.194706 0.134462 -0.025477 -0.014777 0.00000 5.64860075e-01 -5.96995576e-01 1.44271287e+00 1.57980171e+02 3.97241604e+00 1.37347747e+02 -2.32813835e+00 -8.01876454e-01 1.07219704e+02 -22.3535 -9.6007 0.0006 0.0007 0.0009 0.5953 5.1382 22.3098 29.4484 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.3258 22.2574 29.3090 44.8723 82.9211 90.3041 98.0637 138.8952 166.8234 168.7450 178.7639 204.4017 211.3882 220.1457 239.0661 257.3658 268.7769 291.3201 316.3578 324.7142 336.9233 368.4125 384.5035 397.8514 412.4846 431.1033 451.0604 452.9869 486.8387 493.9935 542.9118 556.0659 585.0534 604.9889 668.7079 762.6273 831.1893 855.5431 902.9002 909.8580 928.9829 961.1961 979.2182 982.2018 1002.9461 1011.8848 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