Gaussian 09 GINC-KIMIK2073 CBGUSER 000236298 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 164.11649999999997 0 1 AuxInfo=1/0/N:13,12,11,7,8,5,6,9,10,4,3,1,2/E:(4,5)(6,7)(8,9)(12,13)/rA:33OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;s5;s6s7;s1s4;s2s4;s4;s4;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14574.inp" -scrdir="/scratch/" chk=000236298.chk nprocshared=4 mem=3GB #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 000236298 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 16 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 3 9 3 10 5 6 9 10 11 12 7 14 15 8 16 17 8 18 19 20 21 22 23 24 25 13 26 27 28 29 30 31 32 33 1.4331 1.4399 1.4314 1.441 1.5369 1.5412 1.5513 1.547 1.5462 1.5315 1.5348 1.1054 1.1068 1.537 1.101 1.1039 1.5427 1.1021 1.1047 1.1018 1.1049 1.1043 1.1023 1.1024 1.1045 1.5258 1.1089 1.108 1.0942 1.0936 1.102 1.0971 1.0954 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 1 2 2 5 9 9 9 10 10 11 3 3 3 7 7 14 3 3 3 8 8 16 5 5 5 8 8 18 6 6 6 7 7 20 1 1 1 4 4 22 2 2 2 4 4 24 4 4 4 13 13 26 4 4 4 28 28 29 11 11 11 31 31 32 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 10 2 5 6 5 6 6 10 11 12 11 12 12 7 14 15 14 15 15 8 16 17 16 17 17 8 18 19 18 19 19 7 20 21 20 21 21 4 22 23 22 23 23 4 24 25 24 25 25 13 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 115.9534 116.3211 109.0969 106.1989 112.6703 105.9348 113.0872 109.4102 106.9797 108.4836 109.2781 110.4369 109.9195 111.614 106.0682 110.2105 109.4731 112.4074 112.1335 106.566 105.3603 111.6643 110.0684 111.5904 111.0155 107.1941 106.9716 111.391 110.3359 111.2454 110.3901 106.551 107.0195 111.4415 110.2337 111.3113 110.2477 106.6247 110.7993 102.017 108.8459 112.5319 112.3749 109.7453 110.9553 108.9085 101.8125 112.2542 112.5492 109.8345 113.938 108.7564 109.7962 109.1608 109.1871 105.6716 111.9861 112.0796 109.6254 107.8391 107.4476 107.6612 111.6303 112.0927 110.9198 107.4428 107.2461 107.259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 3 3 3 10 10 10 3 3 3 1 1 1 2 2 2 6 6 6 1 1 1 2 2 2 5 5 5 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 4 4 4 26 26 26 27 27 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 3 3 3 9 9 9 3 3 3 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 2 5 6 4 22 23 1 5 6 4 24 25 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 1 22 23 1 22 23 1 22 23 2 24 25 2 24 25 2 24 25 13 26 27 13 26 27 13 26 27 28 29 30 28 29 30 28 29 30 8 18 19 8 18 19 8 18 19 7 20 21 7 20 21 7 20 21 6 20 21 6 20 21 6 20 21 31 32 33 31 32 33 31 32 33 54.4258 168.1994 -72.0392 -56.6025 -176.5994 67.4478 -54.0098 -167.9553 72.2161 55.7844 -68.2612 175.7588 117.971 -3.95 -120.8497 -126.1004 111.9787 -4.921 -3.8934 -125.8144 117.2859 -128.2006 110.4858 -8.4451 107.5023 -13.8113 -132.7422 -10.3135 -131.6271 109.4419 52.4275 165.9251 -69.5809 171.5723 -74.9302 49.5639 -66.5318 46.9657 171.4598 -51.9372 70.1795 -165.2886 -169.8112 -47.6945 76.8373 66.6058 -171.2775 -46.7456 -175.4476 62.547 -52.6303 -58.5008 179.4938 64.3164 64.096 -57.9094 -173.0868 176.6387 -62.0095 57.4781 59.5212 -179.127 -59.6394 -63.3713 57.9805 177.4682 16.6355 138.4006 -103.4704 137.1422 -101.0927 17.0363 -102.815 18.9501 137.0792 20.5294 142.4376 -99.3755 141.8912 -96.2007 21.9863 -98.5972 23.3109 141.4979 -23.4151 -145.405 96.4808 -145.2718 92.7383 -25.3759 96.656 -25.3339 -143.4481 -55.4606 65.1348 -175.0 66.3216 -173.083 -53.2178 -178.6101 -58.0147 61.8505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 6683 LenP2D= 22711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.54D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00260 0.00296 0.00329 0.00368 0.00476 0.00590 0.01137 0.01918 0.01960 0.02235 0.03500 0.03683 0.04141 0.04300 0.04385 0.04529 0.04779 0.04947 0.05064 0.05104 0.05249 0.05309 0.05416 0.05501 0.05604 0.05623 0.05726 0.05760 0.05826 0.05966 0.06765 0.06886 0.06907 0.06964 0.07295 0.08036 0.08832 0.08906 0.09115 0.09245 0.10266 0.11035 0.11635 0.11817 0.12343 0.12565 0.12581 0.14194 0.15734 0.15989 0.16000 0.16000 0.16015 0.16041 0.16329 0.16666 0.20001 0.20834 0.22674 0.24600 0.26309 0.26997 0.27210 0.27600 0.28226 0.28847 0.29027 0.29417 0.30158 0.31961 0.32740 0.32855 0.32959 0.33054 0.33147 0.33158 0.33199 0.33228 0.33272 0.33387 0.33439 0.33473 0.33505 0.33506 0.33620 0.34055 0.34090 0.34230 0.34389 0.34456 0.37243 0.39207 0.40702 RFO step: Lambda=-9.94622074D-08. 1 2 0.00084259 0.00000046 0.00000131 0.00000126 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.78255 2.78542 2.79145 2.79012 2.92190 2.95523 2.93789 2.93388 2.94299 2.92268 2.93014 2.08210 2.08589 2.92847 2.08493 2.09134 2.93020 2.08631 2.09203 2.08719 2.09185 2.08567 2.10365 2.10392 2.08341 2.92077 2.09781 2.09922 2.08782 2.09139 2.08405 2.08672 2.08887 2.08891 1.96156 1.98014 1.92190 1.88164 1.96876 1.86453 1.96035 1.86088 1.85296 1.88204 1.91288 1.92493 1.93186 1.95562 1.85113 1.91815 1.87651 1.98604 1.93774 1.89124 1.81948 1.97339 1.89260 1.96820 1.91679 1.89141 1.80415 1.96514 1.92507 1.97287 1.91590 1.88042 1.80097 1.96641 1.91709 1.97910 1.91578 1.88353 1.95128 1.83071 1.92320 1.93993 1.91839 1.89816 1.95632 1.92499 1.81891 1.91339 1.95321 1.89455 2.02020 1.88447 1.89949 1.89993 1.89944 1.85324 1.94755 1.93238 1.92089 1.88660 1.88393 1.89077 1.94805 1.95341 1.92582 1.88323 1.87667 1.87328 0.98421 3.01230 -1.22102 -1.03263 -3.13683 1.10621 -0.96161 -3.00041 1.24834 0.97969 -1.15752 3.09529 1.99563 -0.15837 -2.21341 -2.22227 1.90692 -0.14812 -0.12283 -2.27683 1.95131 -2.37770 1.76169 -0.33623 1.72099 -0.42280 -2.52072 -0.31564 -2.45943 1.72584 0.97067 3.00993 -1.17091 3.03364 -1.21029 0.89205 -1.11643 0.92283 3.02517 -0.94109 1.20270 -2.97741 -2.97544 -0.83165 1.27143 1.13357 -3.00583 -0.90275 -3.12518 1.02422 -0.98025 -1.10903 3.04037 1.03590 1.05146 -1.08233 -3.08680 3.04172 -1.13927 0.95063 1.00371 3.10591 -1.08738 -1.15289 0.94931 3.03921 0.51358 2.64838 -1.53370 2.62431 -1.52408 0.57703 -1.51973 0.61507 2.71617 0.63242 2.77342 -1.40941 2.77959 -1.36259 0.73776 -1.39222 0.74879 2.84914 -0.70994 -2.84245 1.33281 -2.83956 1.31111 -0.79681 1.34377 -0.78874 -2.89666 -1.03757 1.07524 -3.12314 1.08798 -3.08239 -0.99758 3.10066 -1.06972 1.01509 -0.00014 0.00001 0.00006 -0.00002 0.00000 0.00008 0.00004 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00017 -0.00003 -0.00006 -0.00003 0.00006 0.00005 -0.00003 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00003 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00004 0.00004 0.00005 0.00005 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 0.00000 -0.00005 0.00003 0.00000 0.00004 0.00005 0.00002 -0.00001 0.00001 -0.00006 -0.00001 0.00006 0.00001 0.00001 0.00004 -0.00005 -0.00007 0.00002 -0.00004 0.00002 0.00006 0.00002 -0.00007 0.00008 -0.00004 0.00005 0.00001 -0.00001 -0.00009 -0.00007 0.00007 -0.00001 -0.00002 0.00000 0.00004 -0.00001 -0.00001 0.00007 -0.00002 -0.00003 0.00000 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0.00012 0.00013 -0.00048 0.00002 0.00011 -0.00008 -0.00002 0.00034 0.00018 0.00011 -0.00011 -0.00001 -0.00005 0.00001 0.00000 -0.00006 0.00001 0.00003 -0.00008 0.00002 -0.00001 0.00005 0.00000 -0.00004 0.00000 0.00005 -0.00002 -0.00003 -0.00002 0.00003 0.00004 0.00002 -0.00004 0.00003 0.00000 0.00001 0.00003 -0.00012 0.00005 0.00000 0.00014 -0.00010 0.00003 -0.00014 0.00006 0.00001 0.00018 -0.00011 0.00002 -0.00014 -0.00004 0.00000 -0.00017 0.00012 -0.00005 0.00011 0.00015 -0.00011 0.00006 -0.00011 0.00000 0.00001 -0.00006 -0.00011 0.00015 -0.00006 0.00015 -0.00005 -0.00005 -0.00014 0.00021 0.00000 0.00010 -0.00010 0.00007 0.00002 -0.00004 0.00013 -0.00010 -0.00007 0.00017 0.00000 0.00001 -0.00015 -0.00001 -0.00002 -0.00004 -0.00007 0.00001 -0.00004 0.00008 0.00006 -0.00002 -0.00006 0.00003 -0.00003 0.00006 0.00002 0.00000 -0.00004 0.00000 0.00000 0.00003 0.00001 0.00032 0.00024 0.00014 0.00008 -0.00012 -0.00003 -0.00024 -0.00021 0.00001 -0.00018 -0.00010 -0.00009 -0.00112 -0.00125 -0.00128 -0.00111 -0.00124 -0.00127 -0.00121 -0.00134 -0.00137 0.00100 0.00109 0.00110 0.00080 0.00089 0.00090 0.00099 0.00108 0.00110 -0.00052 -0.00038 -0.00044 -0.00062 -0.00047 -0.00054 -0.00067 -0.00053 -0.00059 0.00045 0.00046 0.00033 0.00046 0.00047 0.00034 0.00071 0.00072 0.00059 0.00002 0.00014 0.00010 0.00003 0.00016 0.00012 -0.00013 0.00000 -0.00004 0.00057 0.00048 0.00049 0.00038 0.00029 0.00030 0.00062 0.00053 0.00053 0.00097 0.00081 0.00077 0.00102 0.00086 0.00082 0.00122 0.00105 0.00102 -0.00040 -0.00051 -0.00059 -0.00050 -0.00061 -0.00069 -0.00056 -0.00066 -0.00074 -0.00034 -0.00013 -0.00008 -0.00013 0.00007 0.00013 -0.00013 0.00007 0.00013 0.00042 0.00039 0.00038 0.00027 0.00025 0.00023 0.00037 0.00035 0.00033 -0.00065 -0.00001 0.00005 -0.00012 0.00004 0.00039 0.00016 0.00014 -0.00011 -0.00001 -0.00007 0.00002 0.00000 -0.00004 0.00004 0.00001 -0.00008 0.00004 -0.00001 0.00006 -0.00001 -0.00004 0.00001 0.00005 -0.00002 -0.00004 -0.00001 0.00002 0.00005 0.00003 -0.00003 0.00003 0.00001 0.00002 0.00007 -0.00009 0.00011 0.00005 0.00011 -0.00012 0.00000 -0.00017 0.00002 0.00002 0.00014 -0.00008 0.00002 -0.00011 0.00001 0.00002 -0.00018 0.00013 -0.00011 0.00010 0.00022 -0.00010 0.00007 -0.00007 -0.00005 -0.00005 -0.00003 -0.00016 0.00017 0.00000 0.00017 -0.00012 0.00004 -0.00018 0.00026 0.00001 0.00009 -0.00019 0.00000 0.00008 -0.00005 0.00011 -0.00010 -0.00003 0.00016 -0.00001 0.00007 -0.00017 -0.00004 -0.00001 -0.00003 -0.00007 -0.00002 -0.00002 0.00008 0.00006 0.00001 -0.00006 0.00004 -0.00003 0.00003 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00028 0.00022 0.00011 0.00000 -0.00018 -0.00017 -0.00009 -0.00014 0.00014 -0.00028 -0.00017 -0.00020 -0.00131 -0.00149 -0.00152 -0.00122 -0.00140 -0.00143 -0.00137 -0.00156 -0.00158 0.00127 0.00127 0.00136 0.00105 0.00104 0.00113 0.00130 0.00129 0.00138 -0.00041 -0.00024 -0.00027 -0.00048 -0.00031 -0.00034 -0.00052 -0.00035 -0.00038 0.00040 0.00038 0.00022 0.00040 0.00039 0.00023 0.00059 0.00057 0.00041 -0.00011 -0.00001 -0.00003 -0.00012 -0.00001 -0.00004 -0.00023 -0.00013 -0.00015 0.00065 0.00058 0.00058 0.00053 0.00046 0.00046 0.00069 0.00063 0.00062 0.00094 0.00083 0.00068 0.00105 0.00095 0.00080 0.00120 0.00109 0.00094 -0.00072 -0.00078 -0.00096 -0.00074 -0.00080 -0.00098 -0.00089 -0.00095 -0.00113 -0.00011 0.00008 0.00025 0.00010 0.00029 0.00046 0.00014 0.00033 0.00050 0.00051 0.00049 0.00048 0.00038 0.00036 0.00035 0.00048 0.00046 0.00046 2.78190 2.78541 2.79150 2.79000 2.92193 2.95562 2.93805 2.93402 2.94288 2.92267 2.93007 2.08212 2.08590 2.92843 2.08497 2.09134 2.93012 2.08635 2.09202 2.08725 2.09184 2.08563 2.10366 2.10398 2.08339 2.92073 2.09780 2.09924 2.08786 2.09142 2.08402 2.08675 2.08888 2.08893 1.96163 1.98005 1.92200 1.88169 1.96888 1.86441 1.96035 1.86071 1.85299 1.88206 1.91302 1.92485 1.93188 1.95552 1.85114 1.91818 1.87634 1.98617 1.93763 1.89133 1.81969 1.97329 1.89267 1.96814 1.91674 1.89136 1.80412 1.96497 1.92524 1.97287 1.91607 1.88029 1.80101 1.96623 1.91734 1.97911 1.91587 1.88334 1.95127 1.83080 1.92314 1.94003 1.91829 1.89813 1.95648 1.92499 1.81898 1.91322 1.95318 1.89454 2.02017 1.88440 1.89947 1.89990 1.89952 1.85330 1.94756 1.93233 1.92093 1.88658 1.88396 1.89078 1.94804 1.95340 1.92584 1.88324 1.87668 1.87328 0.98448 3.01252 -1.22090 -1.03263 -3.13701 1.10604 -0.96170 -3.00054 1.24848 0.97940 -1.15769 3.09509 1.99432 -0.15986 -2.21493 -2.22349 1.90552 -0.14955 -0.12421 -2.27839 1.94973 -2.37643 1.76296 -0.33487 1.72204 -0.42176 -2.51959 -0.31434 -2.45814 1.72722 0.97026 3.00969 -1.17118 3.03315 -1.21060 0.89171 -1.11695 0.92249 3.02479 -0.94069 1.20307 -2.97718 -2.97503 -0.83127 1.27166 1.13415 -3.00527 -0.90234 -3.12530 1.02421 -0.98029 -1.10915 3.04036 1.03586 1.05123 -1.08245 -3.08695 3.04237 -1.13869 0.95121 1.00424 3.10637 -1.08692 -1.15220 0.94994 3.03983 0.51452 2.64921 -1.53301 2.62537 -1.52313 0.57783 -1.51853 0.61616 2.71712 0.63169 2.77264 -1.41038 2.77885 -1.36339 0.73678 -1.39311 0.74784 2.84801 -0.71005 -2.84237 1.33306 -2.83946 1.31140 -0.79635 1.34392 -0.78841 -2.89616 -1.03707 1.07573 -3.12266 1.08836 -3.08203 -0.99723 3.10114 -1.06925 1.01555 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000015 0.003616 0.000843 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.809231e-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 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 3 9 3 10 5 6 9 10 11 12 7 14 15 8 16 17 8 18 19 20 21 22 23 24 25 13 26 27 28 29 30 31 32 33 1.4725 1.474 1.4772 1.4765 1.5462 1.5638 1.5547 1.5525 1.5574 1.5466 1.5506 1.1018 1.1038 1.5497 1.1033 1.1067 1.5506 1.104 1.1071 1.1045 1.107 1.1037 1.1132 1.1133 1.1025 1.5456 1.1101 1.1109 1.1048 1.1067 1.1028 1.1042 1.1054 1.1054 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A68 3 3 1 1 1 2 2 5 9 9 9 10 10 11 3 3 3 7 7 14 3 3 3 8 8 16 5 5 5 8 8 18 6 6 6 7 7 20 1 1 1 4 4 22 2 2 2 4 4 24 4 4 4 13 13 26 4 4 4 28 28 29 11 11 11 31 31 32 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 10 2 5 6 5 6 6 10 11 12 11 12 12 7 14 15 14 15 15 8 16 17 16 17 17 8 18 19 18 19 19 7 20 21 20 21 21 4 22 23 22 23 23 4 24 25 24 25 25 13 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 112.389 113.4535 110.1165 107.81 112.8019 106.8297 112.3197 106.6205 106.1669 107.833 109.6 110.2901 110.6877 112.0489 106.0619 109.9021 107.5162 113.7916 111.0244 108.3598 104.2483 113.0668 108.438 112.7698 109.8242 108.3698 103.3699 112.594 110.2986 113.0369 109.7733 107.7399 103.1878 112.667 109.8409 113.3941 109.7658 107.9185 111.8 104.892 110.1912 111.1496 109.9157 108.7565 112.0888 110.294 104.2156 109.629 111.9108 108.5497 115.7488 107.9723 108.8326 108.8577 108.8299 106.1827 111.5865 110.7173 110.0587 108.0943 107.9411 108.3333 111.6149 111.9224 110.3414 107.9014 107.525 107.3311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 3 3 3 10 10 10 3 3 3 1 1 1 2 2 2 6 6 6 1 1 1 2 2 2 5 5 5 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 4 4 4 26 26 26 27 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 3 3 3 9 9 9 3 3 3 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 2 5 6 4 22 23 1 5 6 4 24 25 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 1 22 23 1 22 23 1 22 23 2 24 25 2 24 25 2 24 25 13 26 27 13 26 27 13 26 27 28 29 30 28 29 30 28 29 30 8 18 19 8 18 19 8 18 19 7 20 21 7 20 21 7 20 21 6 20 21 6 20 21 6 20 21 31 32 33 31 32 33 31 32 56.391 172.5923 -69.959 -59.1655 -179.7271 63.3813 -55.0963 -171.9106 71.5245 56.1319 -66.3209 177.347 114.3412 -9.0738 -126.8191 -127.3266 109.2584 -8.4869 -7.0378 -130.4528 111.8019 -136.2324 100.9373 -19.2644 98.6056 -24.2247 -144.4264 -18.0846 -140.9149 98.8834 55.6155 172.4565 -67.0883 173.8146 -69.3444 51.1107 -63.9667 52.8744 173.3295 -53.9204 68.9094 -170.5929 -170.48 -47.6502 72.8475 64.9487 -172.2215 -51.7238 -179.0599 58.6833 -56.1643 -63.5429 174.2003 59.3526 60.244 -62.0128 -176.8604 174.2777 -65.2752 54.4673 57.5084 177.9554 -62.302 -66.0556 54.3914 174.1339 29.4262 151.7409 -87.8745 150.362 -87.3233 33.0613 -87.074 35.2407 155.6253 36.2348 158.9052 -80.7534 159.259 -78.0706 42.2708 -79.7681 42.9023 163.2437 -40.6766 -162.8604 76.3646 -162.695 75.1211 -45.6538 76.9924 -45.1914 -165.9663 -59.4485 61.6068 -178.9427 62.3369 -176.6079 -57.1573 177.6545 -61.2902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 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3.841401 3.867572 4.326317 1.557364 5.770331 4.793904 6.759307 6.265131 2.515017 2.551995 0.000000 3.019018 3.055040 3.629912 1.546615 4.587581 4.850961 5.972086 6.041079 2.534199 2.549304 2.574064 0.000000 5.122942 4.561962 5.392481 2.627865 6.762849 5.913582 7.831514 7.279141 3.945257 3.147949 1.545606 3.147203 0.000000 2.407259 3.091316 2.182787 4.513867 1.101801 3.308090 2.235307 3.387539 3.862604 4.336411 6.020490 4.525909 7.074291 0.000000 3.203952 2.341200 2.153250 4.572803 1.103808 3.151856 2.202433 2.914150 4.407625 3.815115 6.061871 4.690298 6.837439 1.788438 0.000000 3.159750 2.628035 2.239391 3.646397 3.392047 1.103296 3.408475 2.223111 3.267532 2.783872 4.391395 4.918224 5.372824 4.260502 3.834202 0.000000 2.535138 3.380570 2.182911 4.059420 3.054358 1.106687 2.827972 2.188494 2.989993 3.783676 4.933556 5.173955 6.233515 3.605236 3.932810 1.792097 0.000000 4.433472 4.259040 3.418599 6.359378 2.222276 3.419580 1.104026 2.227786 5.729871 5.610173 7.729467 6.788462 8.714787 2.794986 2.450601 4.296652 3.888072 0.000000 3.503169 4.268758 2.958438 5.777313 2.195635 2.801164 1.107055 2.188917 4.771610 5.393689 7.055379 6.333746 8.271654 2.449485 3.085502 3.868715 2.756784 1.785849 0.000000 4.467084 4.357064 3.433568 5.996861 3.426000 2.222753 2.232542 1.104492 5.245111 5.182919 6.973701 6.993577 8.038060 4.275231 3.966035 2.723273 2.468528 2.718999 2.492239 0.000000 4.264959 3.240544 2.865640 5.376347 2.798983 2.188913 2.188751 1.106962 5.060893 4.239419 6.472070 6.218302 7.284730 3.873117 2.856162 2.466829 3.088268 2.488607 3.092539 1.788179 0.000000 2.055947 3.840315 3.357214 2.207553 4.491890 4.039503 5.418522 5.434367 1.103688 3.466312 2.843385 2.735192 4.293374 4.329060 5.180804 4.300272 3.739062 6.455588 5.330861 6.092603 6.052980 0.000000 2.131788 3.275038 2.742691 2.198921 4.178196 2.771673 4.766765 4.305199 1.113202 2.775324 2.675250 3.501875 4.152176 4.442101 4.878503 2.748616 2.477146 5.848561 4.793400 4.834169 4.886734 1.802074 0.000000 3.319905 2.135363 2.792010 2.193455 4.209846 2.841643 4.904728 4.067395 2.787335 1.113348 2.693270 3.509294 3.335831 4.905715 4.349901 2.149345 3.460897 5.757552 5.473496 4.795379 4.014673 3.823522 2.615237 0.000000 3.835282 2.048152 3.365239 2.214347 4.468671 4.070631 5.548778 5.057535 3.469027 1.102492 2.927238 2.758250 2.955092 5.027141 4.247598 3.652621 4.829471 6.241627 6.262470 5.984010 4.803467 4.350739 3.823128 1.798890 0.000000 4.112277 4.663419 4.912122 2.173622 6.300287 5.433917 7.308285 6.944107 2.706690 3.498622 1.110113 2.811070 2.174950 6.383125 6.696709 5.164128 5.387150 8.316996 7.465387 7.618195 7.277671 2.580020 2.943048 3.701713 3.929305 0.000000 4.047869 4.088267 4.386207 2.185477 5.915958 4.476221 6.679988 5.973414 2.699048 2.772872 1.110861 3.521781 2.175141 6.291989 6.290911 3.913218 4.531570 7.681231 6.941178 6.542754 6.208619 3.161051 2.381178 2.450924 3.299487 1.775878 0.000000 3.989256 3.423694 4.337892 2.206800 5.235611 5.537550 6.651828 6.651279 3.509746 2.796371 2.894017 1.104825 2.886856 5.264056 5.126526 5.472532 6.001348 7.384182 7.140749 7.641472 6.661181 3.790961 4.370482 3.782387 2.549805 3.273217 3.900326 0.000000 3.476010 4.064788 4.404348 2.197240 5.335148 5.578563 6.692498 6.837271 2.828100 3.517005 2.789165 1.106715 3.424306 5.104837 5.560430 5.693971 5.718033 7.550382 6.907700 7.736661 7.130169 2.579710 3.803885 4.359367 3.785248 2.573010 3.794915 1.790243 0.000000 2.627867 2.739197 3.177842 2.185929 3.817701 4.609112 5.294446 5.606008 2.727535 2.810944 3.525531 1.102834 4.181846 3.624270 3.875938 4.890727 4.982046 6.029220 5.666214 6.610757 5.798222 2.972870 3.783151 3.850944 3.091720 3.780976 4.347991 1.785367 1.791334 0.000000 5.371512 4.818030 5.729980 2.910131 6.965031 6.494217 8.184122 7.809324 4.318231 3.562658 2.205825 2.843087 1.104246 7.158022 6.956821 6.080001 6.850656 9.021656 8.640198 8.654591 7.798017 4.534090 4.767485 4.035476 3.210485 2.549054 3.107512 2.318184 3.003759 3.887882 0.000000 5.334581 4.277150 5.297780 2.931500 6.632868 5.723945 7.639210 6.967965 4.323056 2.865034 2.210543 3.564553 1.105383 7.091676 6.581628 5.064796 6.206238 8.450612 8.201979 7.730429 6.818635 4.897621 4.447849 2.935704 2.412764 3.110454 2.547338 3.160845 4.114467 4.459253 1.786509 0.000000 6.002148 5.585269 6.332795 3.569678 7.756373 6.706089 8.753234 8.114250 4.705591 4.137177 2.190575 4.137634 1.105402 8.070528 7.882920 6.089149 6.931884 9.668932 9.143633 8.793261 8.146133 4.937248 4.755457 4.135954 3.982252 2.496967 2.503341 3.906320 4.231821 5.205160 1.782244 1.780947 0.000000 1.8666041 0.4504365 0.4344504 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= 168 168 168 168 168 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 6666 LenP2D= 22631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.64D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -580.503734916977 -580.600420480226 -0.096685563249 -580.820523123800 -0.220102643574 -580.820407691438 0.000115432362 -580.823468640960 -0.003060949522 -580.823558354634 -0.000089713674 -580.823565066876 -0.000006712242 -580.823676159488 -0.000111092613 -580.823676375814 -0.000000216326 -580.823676478919 -0.000000103105 -580.823676555926 -0.000000077008 -580.823676557299 -0.000000001373 -580.823676557384 -0.000000000085 -580.823676557379 0.000000000005 -580.823676557387 -0.000000000008 -580.823676557 15 5.784530820315e+02 -3.168457286939e+03 1.101836176426e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 402653184 MDV= 296905449 LenX= 296905449 LenY= 296876108 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.34095184e-01 -3.99884958e-01 5.15198744e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 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 0.009916214 0.027397200 0.002532033 0.006158751 -0.009106554 -0.026928948 0.003103320 0.005910130 -0.003926354 -0.005147960 -0.002116149 0.009313350 0.004333917 0.001661547 -0.004780904 -0.000071196 -0.002645065 0.006320678 0.011849818 0.005178856 -0.000922039 0.007284954 -0.009266440 0.001555204 -0.003322263 0.003285658 -0.000654050 -0.004405027 -0.000601762 -0.003946264 0.000879333 0.002764020 0.004669032 0.007249411 0.002405876 -0.005738600 -0.005492379 -0.001872548 -0.001824329 -0.001838967 -0.002346263 0.001854406 -0.001711976 -0.002291353 0.003708422 -0.001056355 -0.002033365 0.000143089 0.000276907 0.002100441 0.000173004 0.002254636 -0.000314700 -0.000294981 -0.000188954 0.000370729 0.001333616 0.001679936 -0.001336624 0.001347173 -0.000550559 -0.000276930 -0.001135278 -0.006700156 -0.003373994 0.002713920 -0.004873268 -0.005570658 0.005885046 -0.004976716 -0.004790099 0.006513737 -0.005201250 -0.001624341 0.004912850 0.000414932 0.001145000 -0.000185346 0.001401800 -0.001176881 0.000760825 -0.003669990 -0.003110067 -0.004747257 -0.004163497 0.005677643 0.004499364 0.000835315 0.000579314 -0.000889801 -0.002130591 0.002508199 -0.003568204 0.002608735 -0.005593122 -0.001658274 -0.004746875 -0.001537698 0.002964879 0.027397200 0.005571570 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -580.835126173922 -580.835134712113 -0.000008538192 -580.835134597774 0.000000114340 -580.835134755645 -0.000000157871 -580.835134758643 -0.000000002998 -580.835134759012 -0.000000000369 -580.835134759057 -0.000000000045 -580.835134759055 0.000000000002 -580.835134759 8 5.778489598501e+02 -3.149564165722e+03 1.092762030008e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 402653184 MDV= 296905449 LenX= 296905449 LenY= 296876108 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= 14535 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.756797 -18.756573 -9.988862 -9.937081 -9.936842 -9.912328 -9.899447 -9.890062 -9.889426 -9.886835 -9.886541 -9.880433 -9.873798 -0.958129 -0.895039 -0.760040 -0.735919 -0.668333 -0.641880 -0.627897 -0.608909 -0.599753 -0.556989 -0.514874 -0.506050 -0.461414 -0.450190 -0.439780 -0.418062 -0.410660 -0.403973 -0.387192 -0.383782 -0.365661 -0.354298 -0.343246 -0.338212 -0.327805 -0.323068 -0.312278 -0.309122 -0.302680 -0.299767 -0.293408 -0.290243 -0.281103 -0.277235 -0.260006 -0.250929 -0.205213 -0.200323 0.058449 0.063260 0.075704 0.084301 0.094913 0.109569 0.112101 0.116340 0.121020 0.125759 0.131804 0.137569 0.141940 0.144230 0.149639 0.156476 0.159231 0.168691 0.174573 0.181243 0.185474 0.190027 0.193910 0.198201 0.207876 0.210979 0.216204 0.219480 0.223650 0.226045 0.234713 0.242557 0.255114 0.262822 0.276241 0.283472 0.298981 0.306740 0.317624 0.323289 0.328516 0.337627 0.345908 0.359208 0.369358 0.371781 0.379590 0.393322 0.400519 0.410436 0.423484 0.438401 0.446728 0.459591 0.468501 0.471053 0.477092 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5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13241 0.85928 0.94568 0.92536 1.04699 1.10361 1.25646 0.26201 0.32979 0.40064 1.13242 0.85927 0.94729 0.91964 1.01284 1.25364 1.13655 0.24062 0.40248 0.36156 1.17468 0.81380 0.76743 0.43501 0.82550 0.76657 0.82235 -0.02140 0.00466 0.03345 1.17437 0.81403 0.72814 0.46430 0.85532 0.85874 0.86101 -0.02210 -0.02955 -0.04805 1.17426 0.81415 0.72520 0.65943 0.83874 0.93401 0.90402 0.06799 0.24398 0.17518 1.17428 0.81420 0.72507 0.63064 0.87270 0.90529 0.88913 0.12602 0.18598 0.13917 1.17431 0.81428 0.72565 0.61444 0.88885 0.86926 0.89459 0.15215 0.10779 0.17802 1.17432 0.81423 0.72468 0.63162 0.85640 0.88752 0.90653 0.10813 0.12746 0.20378 1.17442 0.81400 0.74001 0.65197 0.75604 0.94618 0.87883 0.08135 0.22851 0.12999 1.17442 0.81404 0.74063 0.64561 0.75014 0.89915 0.93186 0.10128 0.13013 0.23314 1.17431 0.81421 0.72152 0.64647 0.86532 0.90363 0.88083 0.09139 0.15683 0.14885 1.17424 0.81428 0.72277 0.71584 0.92922 0.89256 0.88924 0.23746 0.18910 0.17560 1.17424 0.81436 0.72260 0.69850 0.89230 0.90719 0.90646 0.18894 0.21676 0.20304 0.51133 0.24755 0.50980 0.25138 0.51541 0.26214 0.51023 0.27278 0.51554 0.26294 0.51425 0.27858 0.51512 0.26602 0.51341 0.27312 0.51622 0.25819 0.51559 0.29393 0.51557 0.30126 0.51701 0.24837 0.51319 0.28493 0.51366 0.29204 0.51200 0.27974 0.51085 0.28739 0.50701 0.23264 0.51179 0.25990 0.51270 0.26481 0.51069 0.27094 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 O O 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 -0.262231 -0.266315 0.377952 0.343801 -0.536961 -0.462490 -0.419331 -0.434659 -0.401318 -0.420394 -0.403335 -0.740308 -0.724382 0.241129 0.238816 0.222442 0.216991 0.221522 0.207174 0.218858 0.213473 0.225582 0.190486 0.183165 0.234625 0.201878 0.194303 0.208259 0.201753 0.260350 0.228312 0.222490 0.218363 0.00000 -4.35365203e-01 -4.41385197e-01 5.87084144e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1066 -1.1219 1.4922 2.1702 -74.8862 -82.6731 -81.7065 -0.5936 -0.4759 -0.9621 4.8691 -2.9179 -1.9512 -0.5936 -0.4759 -0.9621 16.8412 10.2310 11.0026 -0.5804 5.1995 1.3775 3.9364 5.4034 3.0629 -3.8397 -2923.9615 -518.3719 -436.0550 -6.0837 -18.2991 -5.6755 29.9042 -0.6174 28.5498 -575.6167 -549.4536 -157.7780 11.6158 -7.1097 1.7817 0 -580.8351348 3.821E-9 3.542E-5 3.6200289,-2.1693526,-1.4506763,-0.4413199,-0.353836,-0.715322 C01 [X(C11H20O2)] -0.4353652 -0.4413852 0.5870841 @ 0.000092437 -0.000122694 -0.000059515 -0.000035782 -0.000035155 -0.000044487 -0.000128611 0.000204333 0.000062061 -0.000041004 0.000007128 0.000012141 0.000032358 0.000003129 0.000007065 0.000073142 -0.000038040 0.000049404 -0.000030923 -0.000002832 0.000041710 -0.000032287 0.000002701 -0.000039627 0.000005734 0.000032236 0.000028190 0.000042783 0.000011760 -0.000045692 0.000005214 -0.000010469 -0.000019199 0.000011003 -0.000000001 -0.000005195 0.000000808 0.000015116 -0.000014796 -0.000003883 0.000006012 0.000010468 0.000000148 -0.000013149 0.000017799 -0.000004959 -0.000012886 -0.000016091 -0.000004511 -0.000015632 0.000009989 0.000007605 0.000003936 0.000000425 0.000009000 -0.000012417 0.000005350 0.000000565 -0.000017943 0.000017716 0.000015905 -0.000007228 0.000010722 0.000009226 -0.000014509 0.000014218 -0.000005907 -0.000010634 0.000000339 -0.000009557 -0.000007220 0.000005466 0.000003809 0.000011421 -0.000002597 0.000001557 -0.000004766 -0.000013655 0.000004280 -0.000011197 -0.000004379 -0.000012869 0.000002892 -0.000005740 -0.000000934 0.000008914 0.000011972 -0.000002902 0.000003266 0.000010126 0.000005625 0.000016346 -0.000021500 -0.000000770 0.000005459 -0.000011305 -0.000006298 0.000002121 -0.000011380 164.11649999999997 AuxInfo=1/0/N:13,12,11,7,8,5,6,9,10,4,3,1,2/E:(4,5)(6,7)(8,9)(12,13)/rA:33OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;s5;s6s7;s1s4;s2s4;s4;s4;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000236298 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:13,12,11,7,8,5,6,9,10,4,3,1,2/E:(4,5)(6,7)(8,9)(12,13)/rA:33OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;s5;s6s7;s1s4;s2s4;s4;s4;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15145.inp" -scrdir="/scratch/" chk=000236298-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000236298 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 16 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000291 0.000088 0.087619 0.030096 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.376613e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 898.1180240074 170 392 170 51 51 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 33 33 33 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 0 164.11649999999997 AuxInfo=1/0/N:13,12,11,7,8,5,6,9,10,4,3,1,2/E:(4,5)(6,7)(8,9)(12,13)/rA:33OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;s5;s6s7;s1s4;s2s4;s4;s4;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.417917 0.000000 1.472462 1.477169 0.000000 2.508308 2.512834 2.957384 0.000000 2.439591 2.428030 1.546200 4.302502 0.000000 2.529532 2.526306 1.563839 3.781416 2.493908 0.000000 3.433783 3.542328 2.474194 5.428856 1.550564 2.429459 0.000000 3.656905 3.319465 2.457650 5.155066 2.433211 1.549680 1.550595 0.000000 1.473980 2.854827 2.448291 1.554664 3.779905 3.091670 4.690864 4.532807 0.000000 2.866074 1.476468 2.469429 1.552542 3.782438 3.123195 4.793053 4.288552 2.484247 0.000000 3.841401 3.867572 4.326317 1.557364 5.770331 4.793904 6.759307 6.265132 2.515017 2.551995 0.000000 3.019018 3.055040 3.629912 1.546615 4.587581 4.850960 5.972086 6.041080 2.534200 2.549304 2.574064 0.000000 5.122942 4.561962 5.392481 2.627865 6.762850 5.913583 7.831515 7.279141 3.945258 3.147949 1.545607 3.147204 0.000000 2.407260 3.091316 2.182787 4.513867 1.101800 3.308090 2.235308 3.387540 3.862604 4.336411 6.020490 4.525909 7.074292 0.000000 3.203952 2.341201 2.153250 4.572804 1.103808 3.151856 2.202433 2.914151 4.407625 3.815115 6.061871 4.690298 6.837439 1.788437 0.000000 3.159750 2.628035 2.239391 3.646397 3.392047 1.103296 3.408476 2.223111 3.267532 2.783871 4.391395 4.918224 5.372824 4.260502 3.834202 0.000000 2.535138 3.380570 2.182912 4.059420 3.054358 1.106686 2.827972 2.188494 2.989992 3.783675 4.933555 5.173955 6.233515 3.605236 3.932810 1.792096 0.000000 4.433472 4.259041 3.418599 6.359379 2.222277 3.419580 1.104026 2.227787 5.729871 5.610174 7.729467 6.788462 8.714788 2.794986 2.450601 4.296652 3.888072 0.000000 3.503170 4.268758 2.958438 5.777314 2.195635 2.801164 1.107055 2.188917 4.771610 5.393690 7.055380 6.333746 8.271655 2.449485 3.085502 3.868716 2.756785 1.785849 0.000000 4.467085 4.357065 3.433569 5.996862 3.426000 2.222754 2.232543 1.104492 5.245111 5.182919 6.973702 6.993577 8.038060 4.275232 3.966036 2.723274 2.468528 2.719000 2.492240 0.000000 4.264960 3.240544 2.865641 5.376347 2.798984 2.188913 2.188752 1.106962 5.060893 4.239419 6.472070 6.218302 7.284729 3.873117 2.856162 2.466829 3.088268 2.488608 3.092540 1.788180 0.000000 2.055947 3.840315 3.357214 2.207553 4.491890 4.039502 5.418522 5.434367 1.103688 3.466312 2.843385 2.735192 4.293375 4.329060 5.180804 4.300272 3.739062 6.455588 5.330861 6.092603 6.052980 0.000000 2.131787 3.275038 2.742692 2.198920 4.178195 2.771673 4.766766 4.305199 1.113202 2.775323 2.675250 3.501875 4.152176 4.442100 4.878503 2.748616 2.477146 5.848561 4.793401 4.834169 4.886734 1.802074 0.000000 3.319904 2.135363 2.792009 2.193455 4.209846 2.841643 4.904728 4.067395 2.787335 1.113348 2.693270 3.509294 3.335831 4.905715 4.349901 2.149345 3.460896 5.757552 5.473496 4.795379 4.014673 3.823522 2.615236 0.000000 3.835281 2.048152 3.365239 2.214347 4.468671 4.070632 5.548779 5.057535 3.469027 1.102492 2.927237 2.758250 2.955092 5.027141 4.247598 3.652621 4.829470 6.241627 6.262471 5.984011 4.803467 4.350739 3.823127 1.798890 0.000000 4.112276 4.663419 4.912122 2.173621 6.300287 5.433917 7.308285 6.944107 2.706690 3.498622 1.110113 2.811070 2.174950 6.383125 6.696709 5.164128 5.387150 8.316997 7.465387 7.618195 7.277671 2.580020 2.943047 3.701713 3.929304 0.000000 4.047869 4.088267 4.386208 2.185477 5.915958 4.476221 6.679989 5.973414 2.699049 2.772871 1.110861 3.521782 2.175141 6.291989 6.290911 3.913218 4.531570 7.681232 6.941179 6.542754 6.208619 3.161051 2.381178 2.450924 3.299487 1.775879 0.000000 3.989256 3.423694 4.337892 2.206800 5.235611 5.537550 6.651828 6.651280 3.509746 2.796372 2.894017 1.104825 2.886857 5.264056 5.126526 5.472532 6.001347 7.384183 7.140750 7.641473 6.661181 3.790961 4.370482 3.782387 2.549805 3.273216 3.900325 0.000000 3.476010 4.064787 4.404348 2.197240 5.335147 5.578562 6.692497 6.837271 2.828100 3.517005 2.789165 1.106715 3.424307 5.104836 5.560430 5.693970 5.718032 7.550381 6.907700 7.736660 7.130168 2.579710 3.803884 4.359366 3.785248 2.573009 3.794915 1.790242 0.000000 2.627867 2.739196 3.177842 2.185929 3.817701 4.609112 5.294447 5.606009 2.727535 2.810943 3.525530 1.102833 4.181846 3.624271 3.875938 4.890727 4.982046 6.029221 5.666215 6.610758 5.798222 2.972870 3.783150 3.850943 3.091720 3.780975 4.347990 1.785367 1.791333 0.000000 5.371512 4.818030 5.729980 2.910131 6.965031 6.494218 8.184122 7.809325 4.318231 3.562658 2.205825 2.843088 1.104247 7.158022 6.956822 6.080001 6.850656 9.021657 8.640199 8.654592 7.798017 4.534091 4.767485 4.035476 3.210486 2.549054 3.107511 2.318184 3.003759 3.887881 0.000000 5.334581 4.277150 5.297780 2.931500 6.632869 5.723945 7.639210 6.967966 4.323056 2.865034 2.210543 3.564553 1.105383 7.091677 6.581629 5.064796 6.206238 8.450612 8.201980 7.730429 6.818635 4.897622 4.447849 2.935704 2.412764 3.110454 2.547337 3.160846 4.114467 4.459253 1.786510 0.000000 6.002148 5.585269 6.332795 3.569678 7.756372 6.706089 8.753234 8.114250 4.705591 4.137176 2.190575 4.137634 1.105401 8.070527 7.882920 6.089148 6.931884 9.668932 9.143633 8.793261 8.146133 4.937249 4.755456 4.135954 3.982251 2.496967 2.503340 3.906319 4.231821 5.205160 1.782244 1.780947 0.000000 C11H20O2 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 0 164.11649999999997 AuxInfo=1/0/N:13,12,11,7,8,5,6,9,10,4,3,1,2/E:(4,5)(6,7)(8,9)(12,13)/rA:33OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;s5;s6s7;s1s4;s2s4;s4;s4;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8666039 0.4504365 0.4344503 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= 7021 NPrTT= 34786 LenC2= 6666 LenP2D= 22631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.64D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -580.530286384470 -580.620810962438 -0.090524577968 -580.830819604861 -0.210008642423 -580.830685585748 0.000134019112 -580.834815929059 -0.004130343310 -580.834933976927 -0.000118047869 -580.834942135262 -0.000008158335 -580.835148848227 -0.000206712965 -580.835149216549 -0.000000368322 -580.835149216255 0.000000000294 -580.835149339449 -0.000000123194 -580.835149343965 -0.000000004516 -580.835149344112 -0.000000000147 -580.835149344150 -0.000000000038 -580.835149344146 0.000000000004 -580.835149344 15 5.778489531633e+02 -3.149564119113e+03 1.092761992598e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248044. IVT= 107644 IEndB= 107644 NGot= 402653184 MDV= 296905161 LenX= 296905161 LenY= 296875820 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= 14535 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108149988. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.07D-15 1.00D-09 XBig12= 1.09D+02 1.75D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.07D-15 1.00D-09 XBig12= 1.24D+01 4.13D-01. 99 vectors produced by pass 2 Test12= 6.07D-15 1.00D-09 XBig12= 1.91D-02 1.13D-02. 99 vectors produced by pass 3 Test12= 6.07D-15 1.00D-09 XBig12= 4.64D-06 1.61D-04. 43 vectors produced by pass 4 Test12= 6.07D-15 1.00D-09 XBig12= 1.84D-10 8.89D-07. 3 vectors produced by pass 5 Test12= 6.07D-15 1.00D-09 XBig12= 7.50D-15 6.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 442 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.059 1.404 108.878 -0.776 -0.843 104.313 197.258 4.602 180.386 -2.975 1.610 182.794 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1636.100S 2017-12-16T09:17:44.000+01:00 -18.75678 -18.75657 -9.98887 -9.93708 -9.93684 -9.91233 -9.89946 -9.89007 -9.88943 -9.88683 -9.88654 -9.88043 -9.87379 -0.95812 -0.89503 -0.76004 -0.73592 -0.66833 -0.64189 -0.62790 -0.60891 -0.59975 -0.55699 -0.51488 -0.50605 -0.46141 -0.45019 -0.43978 -0.41806 -0.41066 -0.40397 -0.38719 -0.38378 -0.36566 -0.35430 -0.34324 -0.33821 -0.32780 -0.32306 -0.31228 -0.30912 -0.30268 -0.29977 -0.29341 -0.29025 -0.28110 -0.27724 -0.26000 -0.25093 -0.20521 -0.20032 0.05846 0.06323 0.07571 0.08428 0.09492 0.10957 0.11208 0.11634 0.12102 0.12576 0.13179 0.13756 0.14193 0.14423 0.14963 0.15647 0.15923 0.16869 0.17456 0.18125 0.18548 0.19002 0.19390 0.19820 0.20787 0.21097 0.21620 0.21947 0.22365 0.22604 0.23471 0.24255 0.25511 0.26281 0.27624 0.28347 0.29899 0.30673 0.31762 0.32328 0.32851 0.33765 0.34590 0.35921 0.36935 0.37177 0.37959 0.39332 0.40052 0.41044 0.42346 0.43842 0.44674 0.45959 0.46852 0.47105 0.47706 0.47942 0.48760 0.51811 0.53891 0.55537 0.56332 0.59786 0.60817 0.63122 0.64079 0.77651 0.83495 0.84778 0.85412 0.90367 0.91391 0.93000 0.93722 0.94855 0.98768 0.99742 1.00665 1.00873 1.01974 1.04093 1.05067 1.05736 1.07592 1.10490 1.11223 1.11630 1.12610 1.13452 1.15863 1.17251 1.18853 1.20205 1.20895 1.22049 1.24995 1.25665 1.30596 1.32520 1.38486 1.42794 1.43128 1.48222 1.78688 1.83056 22.44475 22.48461 22.58846 22.59548 22.60836 22.62535 22.65447 22.66625 22.67159 22.68673 22.69534 41.58000 41.59632 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 O O 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 -0.262023 -0.266256 0.377394 0.343899 -0.536835 -0.462409 -0.419230 -0.434657 -0.401514 -0.420346 -0.403394 -0.740282 -0.724272 0.241122 0.238798 0.222482 0.216990 0.221492 0.207132 0.218864 0.213459 0.225611 0.190538 0.183195 0.234593 0.201874 0.194312 0.208269 0.201732 0.260347 0.228289 0.222480 0.218344 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.262023 -0.266256 0.377394 0.343899 -0.056915 -0.022936 0.009394 -0.002334 0.014635 -0.002557 -0.007208 -0.069935 -0.055159 0.00000 -4.34730275e-01 -6.39837609e-01 3.61545116e-01 1.47058810e+02 1.40413290e+00 1.08877589e+02 -7.75860620e-01 -8.43270398e-01 1.04312797e+02 -11.5438 -8.2927 -0.0006 -0.0005 0.0004 19.4058 28.2707 64.9197 90.1480 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.3939 64.8630 90.0467 147.1575 174.3181 200.0598 205.4765 235.8960 260.1623 296.0422 297.8501 325.7695 390.9421 405.6101 412.5226 442.9603 481.2415 487.8731 542.9157 565.8354 640.6811 699.9538 749.8678 766.0846 775.8796 825.6428 855.1371 881.4002 906.8018 923.3111 933.7636 944.6549 948.5887 962.7000 972.7738 975.2428 1015.8458 1030.8123 1050.1390 1056.0059 1065.4417 1069.1775 1148.1296 1172.2979 1174.7264 1177.7067 1203.1115 1209.2448 1221.8101 1237.7963 1246.6435 1270.4748 1284.1103 1305.4792 1310.7536 1324.1645 1329.2742 1332.2333 1341.8696 1360.9061 1387.2226 1398.1406 1444.8772 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