Gaussian 09 GINC-KIMIK2122 CBGUSER 000027749 EM64L-G09RevD.01 30-Apr-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 212.15929999999992 0 1 AuxInfo=1/0/N:17,14,15,12,13,10,7,5,11,4,8,9,16,6,3,1,2/E:(2,3)/CRV:9.3,11.3,13.3,17.1/rA:39OO1CCCCCC3CCC3CCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s3;s3;s4s7;s6s8;s8;s9s12;s6;s6;s1s2s9;s11;s4;s5;s5;s7;s7;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9129.inp" -scrdir="/scratch/" chk=000027749.chk nprocshared=8 mem=21GB #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 000027749 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 14 15 15 15 17 17 17 16 39 16 5 7 8 9 5 6 10 18 19 20 11 14 15 10 21 22 11 12 13 16 23 24 25 17 13 26 27 28 29 30 31 32 33 34 35 36 37 38 1.3555 0.9809 1.222 1.5274 1.5423 1.5192 1.5267 1.5372 1.5815 1.545 1.0963 1.0936 1.0973 1.5466 1.5439 1.5495 1.5351 1.0967 1.0961 1.3495 1.5039 1.5299 1.5024 1.0969 1.0916 1.0975 1.5065 1.531 1.0942 1.0951 1.0978 1.0952 1.0959 1.0964 1.095 1.0962 1.0948 1.096 1.0942 1.094 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 16 5 5 5 7 7 8 5 5 5 6 6 10 3 3 3 4 4 19 4 4 4 11 11 14 3 3 3 10 10 21 3 3 11 3 3 3 13 13 16 4 4 4 7 7 24 6 6 8 8 8 8 13 13 26 9 9 9 12 12 28 6 6 6 30 30 31 6 6 6 33 33 34 1 1 2 11 11 11 36 36 37 1 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 39 7 8 9 8 9 9 6 10 18 10 18 18 4 19 20 19 20 20 11 14 15 14 15 15 10 21 22 21 22 22 11 12 12 13 16 23 16 23 23 7 24 25 24 25 25 8 17 17 13 26 27 26 27 27 12 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 2 9 9 36 37 38 37 38 38 111.9201 101.9741 110.8923 118.0986 108.3365 113.657 103.7695 110.1525 100.9374 111.2807 114.4823 109.8859 109.8434 99.5993 113.8389 111.3299 113.245 110.9128 107.8314 111.6361 109.8675 107.9377 110.975 108.9868 107.2876 104.4676 111.2813 113.29 109.2973 111.1157 107.375 122.2975 109.8387 127.8289 103.5329 113.3478 112.7123 110.007 109.1087 108.0172 105.7869 114.5544 109.3053 111.8972 108.7515 106.4491 119.7386 118.1182 122.1348 104.2775 112.2493 110.3508 110.3896 110.4992 109.0177 105.3573 109.7191 113.5699 109.4236 111.4403 107.301 111.0022 111.6193 112.1049 107.0153 108.1807 106.6629 110.9595 112.2168 111.7845 107.7688 106.8351 107.0017 124.2658 110.6832 125.0509 110.6398 112.7627 110.8895 106.8986 108.684 106.7613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 39 39 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 7 7 9 9 5 5 5 7 7 7 8 8 8 6 6 6 10 10 10 18 18 18 5 5 5 10 10 10 18 18 18 5 5 5 6 6 6 18 18 18 4 4 14 14 15 15 4 4 4 11 11 11 15 15 15 4 4 4 11 11 11 14 14 14 3 3 3 21 21 21 22 22 22 3 3 12 12 3 3 3 11 11 11 3 3 3 16 16 16 23 23 23 3 3 13 13 23 23 6 6 6 8 8 8 8 8 8 26 26 26 27 27 27 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 2 9 4 19 20 4 19 20 4 19 20 10 21 22 10 21 22 10 21 22 11 12 11 12 11 12 13 16 23 13 16 23 13 16 23 3 19 20 3 19 20 3 19 20 11 14 15 11 14 15 11 14 15 7 24 25 7 24 25 7 24 25 8 17 8 17 8 17 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 4 24 25 4 24 25 4 24 25 6 17 6 17 13 26 27 13 26 27 12 28 29 12 28 29 12 28 29 1 2 1 2 1 2 36 37 38 36 37 38 9 28 29 9 28 29 9 28 29 0.168 -179.9458 -49.5822 -170.4014 67.462 65.5799 -55.2394 -177.3759 -174.9081 64.2727 -57.8639 30.6749 -87.1497 151.7473 -86.3471 155.8282 34.7253 158.8851 41.0604 -80.0425 -32.7301 145.2763 78.3981 -103.5955 -160.5075 17.499 -155.8632 -36.7074 86.3776 84.7526 -156.0917 -33.0066 -32.6975 86.4582 -150.4567 -72.3829 48.8665 170.2594 48.9845 170.2338 -68.3732 165.491 -73.2597 48.1332 44.0179 167.577 -75.7374 -68.8859 54.6732 171.3588 166.9652 -69.4758 47.2098 -30.2264 -153.9552 86.7104 88.0389 -35.6899 -155.0243 -147.7895 88.4817 -30.8527 -5.6877 175.3391 -128.6178 52.4091 113.4471 -65.5261 45.5404 164.8363 -75.5681 169.4853 -71.2187 48.3768 -71.5522 47.7438 167.3393 -52.1649 68.4628 -171.3138 -173.5795 -52.9518 67.2716 66.1853 -173.187 -52.9636 -0.0664 125.3182 -117.376 119.1092 -115.5062 1.7996 -122.5708 2.8137 120.1195 0.1458 179.0763 -177.4798 1.4507 4.8833 124.3904 -113.7893 -177.2503 -57.7432 64.0771 36.6075 -81.089 158.8421 -84.8218 157.4817 37.4128 156.8509 39.1544 -80.9145 94.4173 -85.6976 -150.2158 29.6693 -31.2179 148.6672 -62.9153 177.4215 57.7593 118.1376 -1.5256 -121.1878 -25.5323 92.3634 -149.13 -146.2899 -28.3942 90.1124 93.0391 -149.0652 -30.5586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53724 LenC2= 10194 LenP2D= 34242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.80D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00231 0.00262 0.00373 0.00527 0.00734 0.00740 0.00877 0.01429 0.01465 0.01772 0.02246 0.02277 0.02604 0.03028 0.03231 0.03908 0.04105 0.04474 0.04616 0.04745 0.04856 0.04935 0.05070 0.05164 0.05219 0.05306 0.05330 0.05366 0.05466 0.05511 0.05585 0.05665 0.05836 0.06113 0.06311 0.06448 0.06755 0.06922 0.07015 0.07046 0.07121 0.07285 0.07349 0.07552 0.08311 0.08766 0.09353 0.09694 0.10359 0.11282 0.11651 0.13094 0.15019 0.15203 0.15950 0.15999 0.16000 0.16008 0.16024 0.16067 0.16099 0.16135 0.16432 0.17316 0.19657 0.20675 0.23464 0.23705 0.24820 0.25265 0.25519 0.26051 0.26243 0.26576 0.27158 0.27686 0.27958 0.28136 0.28671 0.28840 0.29894 0.30229 0.31221 0.31691 0.33559 0.33938 0.33962 0.33992 0.34016 0.34066 0.34088 0.34119 0.34127 0.34138 0.34152 0.34186 0.34224 0.34255 0.34297 0.34324 0.34336 0.34369 0.34462 0.34737 0.34922 0.36910 0.46855 0.51315 0.52241 0.88170 RFO step: Lambda=-6.40237463D-08. 1 2 3 0.00076004 0.00000102 0.00000000 0.00000100 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 2.66144 1.88301 2.36660 2.92116 2.96031 2.90604 2.96526 2.93744 2.97488 2.96183 2.09245 2.08454 2.09197 2.92663 2.94468 2.95292 2.95934 2.09337 2.08659 2.57599 2.89090 2.94025 2.86637 2.08516 2.08220 2.08959 2.87173 2.93989 2.09019 2.09066 2.08924 2.08485 2.09198 2.08831 2.08675 2.09211 2.08572 2.08809 2.09331 2.08319 2.09212 1.89889 1.77246 1.90898 2.08984 1.91282 1.96276 1.81533 1.92775 1.77418 1.95478 2.00249 1.87438 1.93121 1.74011 1.96953 1.94043 1.98635 1.93702 1.88852 1.92678 1.92423 1.89287 1.93177 1.91853 1.86840 1.81076 1.91867 1.95356 1.93829 1.96159 1.88125 2.13872 1.91192 2.23222 1.80001 1.94395 1.92653 1.94719 1.97285 1.87430 1.84748 1.96387 1.91185 1.95489 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-0.00015 -0.00022 -0.00030 0.00002 0.00020 0.00006 0.00023 0.00011 0.00029 -0.00307 -0.00300 -0.00314 -0.00312 -0.00304 -0.00319 0.00029 0.00037 0.00046 0.00032 0.00040 0.00050 0.00036 0.00044 0.00054 2.66117 1.88304 2.36682 2.92125 2.96038 2.90610 2.96510 2.93741 2.97487 2.96174 2.09249 2.08452 2.09198 2.92663 2.94460 2.95293 2.95941 2.09336 2.08658 2.57595 2.89089 2.94033 2.86643 2.08517 2.08218 2.08959 2.87173 2.93990 2.09021 2.09065 2.08920 2.08483 2.09199 2.08831 2.08673 2.09211 2.08568 2.08809 2.09336 2.08319 2.09210 1.89888 1.77254 1.90898 2.08989 1.91256 1.96281 1.81536 1.92781 1.77402 1.95477 2.00272 1.87437 1.93111 1.74014 1.96936 1.94051 1.98639 1.93699 1.88857 1.92683 1.92433 1.89283 1.93174 1.91850 1.86834 1.81075 1.91888 1.95330 1.93838 1.96159 1.88123 2.13875 1.91190 2.23222 1.80010 1.94390 1.92651 1.94711 1.97297 1.87425 1.84756 1.96404 1.91156 1.95498 1.92216 1.86407 2.10683 2.05461 2.12160 1.83095 1.97247 1.92134 1.95055 1.91429 1.87438 1.83684 1.89152 1.96492 1.92754 1.95831 1.88400 1.92450 1.93496 1.96142 1.87796 1.88635 1.87571 1.92259 1.95027 1.94438 1.88890 1.87573 1.87931 2.11358 1.94086 2.22873 1.94929 1.94804 1.94874 1.87816 1.85987 1.87519 0.02711 -3.10830 -0.89151 -3.00498 1.15260 1.12882 -0.98465 -3.11025 -3.06394 1.10578 -1.01982 0.59821 -1.47592 2.71719 -1.41950 2.78956 0.69949 2.85377 0.77964 -1.31044 -0.55765 2.55894 1.37130 -1.79529 -2.80972 0.30687 -2.70781 -0.61731 1.46299 1.49715 -2.69554 -0.61523 -0.57083 1.51967 -2.68321 -1.30026 0.80086 2.93617 0.83273 2.93385 -1.21402 2.89452 -1.28755 0.84776 0.80339 2.94328 -1.29947 -1.18890 0.95099 2.99142 2.93967 -1.20363 0.83681 -0.46302 -2.60386 1.60882 1.61745 -0.52339 -2.59390 -2.54174 1.60061 -0.46990 -0.12660 3.03305 -2.26215 0.89751 1.96081 -1.16272 0.85717 2.93508 -1.24861 2.99416 -1.21110 0.88839 -1.19843 0.87949 2.97898 -1.04674 1.05353 -3.12665 3.12842 -1.05450 1.04852 1.02935 3.12962 -1.05055 -0.08036 2.06624 -2.14516 1.98031 -2.15628 -0.08449 -2.19377 -0.04718 2.02461 0.01126 3.13410 -3.10047 0.02236 0.08236 2.21156 -1.97591 -3.08594 -0.95674 1.13897 0.63293 -1.42935 2.77121 -1.45535 2.76556 0.68293 2.71342 0.65114 -1.43149 1.62143 -1.51347 -2.66067 0.48762 -0.48974 2.65854 -1.13883 3.04095 0.94172 2.02099 -0.08242 -2.18165 -0.44554 1.59232 -2.58807 -2.58897 -0.55111 1.55169 1.61751 -2.62781 -0.52502 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000011 0.005542 0.000760 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.839071e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 14 15 15 15 17 17 17 16 39 16 5 7 8 9 5 6 10 18 19 20 11 14 15 10 21 22 11 12 13 16 23 24 25 17 13 26 27 28 29 30 31 32 33 34 35 36 37 38 1.4084 0.9964 1.2524 1.5458 1.5665 1.5378 1.5691 1.5544 1.5742 1.5673 1.1073 1.1031 1.107 1.5487 1.5583 1.5626 1.566 1.1078 1.1042 1.3632 1.5298 1.5559 1.5168 1.1034 1.1019 1.1058 1.5197 1.5557 1.1061 1.1063 1.1056 1.1033 1.107 1.1051 1.1043 1.1071 1.1037 1.105 1.1077 1.1024 1.1071 -DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 16 5 5 5 7 7 8 5 5 5 6 6 10 3 3 3 4 4 19 4 4 4 11 11 14 3 3 3 10 10 21 3 3 11 3 3 3 13 13 16 4 4 4 7 7 24 6 6 8 8 8 8 13 13 26 9 9 9 12 12 28 6 6 6 30 30 31 6 6 6 33 33 34 1 1 2 11 11 11 36 36 37 1 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 39 7 8 9 8 9 9 6 10 18 10 18 18 4 19 20 19 20 20 11 14 15 14 15 15 10 21 22 21 22 22 11 12 12 13 16 23 16 23 23 7 24 25 24 25 25 8 17 17 13 26 27 26 27 27 12 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 2 9 9 36 37 38 37 38 38 108.7984 101.5543 109.3764 119.7392 109.5962 112.4579 104.0107 110.4519 101.6531 112.0008 114.7344 107.3943 110.6502 99.7007 112.8455 111.1784 113.8095 110.983 108.2044 110.3962 110.2502 108.4534 110.6823 109.9237 107.0513 103.749 109.9318 111.9308 111.0558 112.3907 107.7877 122.5399 109.5449 127.897 103.133 111.3799 110.382 111.566 113.0359 107.3898 105.853 112.5217 109.541 112.0071 110.1368 106.8009 120.7134 117.7152 121.563 104.9017 113.0176 110.0828 111.7585 109.6808 107.3957 105.2431 108.3731 112.5877 110.4379 112.2065 107.9402 110.266 110.8635 112.3824 107.5997 108.0795 107.4702 110.1578 111.7455 111.4082 108.2229 107.4691 107.6736 121.1024 111.1909 127.7056 111.6948 111.6148 111.6469 107.6094 106.5657 107.4379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 39 39 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 7 7 9 9 5 5 5 7 7 7 8 8 8 6 6 6 10 10 10 18 18 18 5 5 5 10 10 10 18 18 18 5 5 5 6 6 6 18 18 18 4 4 14 14 15 15 4 4 4 11 11 11 15 15 15 4 4 4 11 11 11 14 14 14 3 3 3 21 21 21 22 22 22 3 3 12 12 3 3 3 11 11 11 3 3 3 16 16 16 23 23 23 3 3 13 13 23 23 6 6 6 8 8 8 8 8 8 26 26 26 27 27 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 13 13 13 13 13 2 9 4 19 20 4 19 20 4 19 20 10 21 22 10 21 22 10 21 22 11 12 11 12 11 12 13 16 23 13 16 23 13 16 23 3 19 20 3 19 20 3 19 20 11 14 15 11 14 15 11 14 15 7 24 25 7 24 25 7 24 25 8 17 8 17 8 17 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 4 24 25 4 24 25 4 24 25 6 17 6 17 13 26 27 13 26 27 12 28 29 12 28 29 12 28 29 1 2 1 2 1 2 36 37 38 36 37 38 9 28 29 9 28 29 9 28 1.5601 -178.095 -51.0902 -172.1835 66.0282 64.6811 -56.4122 -178.2005 -175.5511 63.3556 -58.4327 34.3145 -84.5127 155.7314 -81.2951 159.8777 40.1218 163.5394 44.7123 -75.0436 -31.9486 146.6088 78.5743 -102.8683 -160.9777 17.5797 -155.1491 -35.3685 83.8307 85.789 -154.4304 -35.2312 -32.7125 87.068 -153.7327 -74.5066 45.8878 168.2284 47.693 168.0874 -69.572 165.8373 -73.7683 48.5723 46.0342 168.6367 -74.4529 -68.1172 54.4854 171.3957 168.4329 -68.9645 47.9459 -26.4861 -149.1322 92.2342 92.7113 -29.9347 -148.5684 -145.5964 91.7576 -26.8761 -7.2521 173.7851 -129.6014 51.4359 112.3502 -66.6125 49.0952 168.1512 -71.5569 171.5297 -69.4143 50.8775 -68.6832 50.3728 170.6646 -59.9408 60.3948 -179.1107 179.2793 -60.3852 60.1094 59.0066 179.3422 -60.1633 -4.6542 118.3186 -122.979 113.3972 -123.6299 -4.9276 -125.7627 -2.7898 115.9125 0.6394 179.5617 -177.6377 1.2846 4.7296 126.7238 -113.1978 -176.8115 -54.8174 65.261 36.2783 -81.8777 158.8011 -83.374 158.47 39.1488 155.4762 37.3203 -82.0009 92.8999 -86.7269 -152.4481 27.9251 -28.0667 152.3065 -65.0741 174.4051 54.1369 115.9725 -4.5483 -124.8165 -25.5441 91.212 -148.3121 -148.3554 -31.5994 88.8766 92.6561 -150.5879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,14,15,12,13,10,7,5,11,4,8,9,16,6,3,1,2/E:(2,3)/CRV:9.3,11.3,13.3,17.1/rA:39OO1CCCCCC3CCC3CCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s3;s3;s4s7;s6s8;s8;s9s12;s6;s6;s1s2s9;s11;s4;s5;s5;s7;s7;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279471 0.000000 3.245817 3.262939 0.000000 4.763899 4.998740 2.340771 0.000000 3.231259 3.674873 1.527410 1.537248 0.000000 5.553882 5.120985 2.929073 1.581456 2.557196 0.000000 4.363152 4.728365 1.542332 2.456445 2.385220 3.310916 0.000000 4.240267 3.365742 1.519215 2.818011 2.509184 2.506802 2.482154 0.000000 2.352280 2.420540 1.526719 3.800256 2.619253 4.360771 2.568923 2.396455 0.000000 5.191168 5.629041 2.432764 1.545018 2.377285 2.629299 1.535098 3.129553 3.806175 0.000000 5.238788 4.301128 2.514012 2.587802 2.890505 1.546625 3.193954 1.349548 3.669947 3.222232 0.000000 4.420634 3.074810 2.473997 4.292424 3.739400 3.954512 3.382713 1.503942 2.434180 4.410054 2.563729 0.000000 3.621071 2.829819 2.400936 4.683544 3.803544 4.839800 3.176751 2.396171 1.529871 4.543229 3.719818 1.531036 0.000000 7.007463 6.593973 4.140164 2.558157 3.902683 1.543898 4.034084 3.636720 5.623901 3.044194 2.546599 4.972331 5.933610 0.000000 5.830865 5.285764 3.928893 2.532060 3.147506 1.549494 4.639661 3.505093 5.172138 3.941227 2.520391 4.821523 5.765110 2.491256 0.000000 1.355545 1.221974 2.531012 4.406572 2.968563 4.877060 3.869670 3.161847 1.502369 4.841664 4.248188 3.129812 2.484022 6.326531 5.260875 0.000000 6.437081 5.076414 3.915300 3.985472 4.357023 2.618737 4.553451 2.500732 4.851859 4.585242 1.506495 3.074662 4.529694 3.065740 3.149752 5.313592 0.000000 5.287427 5.753913 3.329594 1.096348 2.188258 2.209638 3.357789 3.882184 4.700608 2.176932 3.520160 5.358969 5.712929 2.875292 2.661551 5.148188 4.804923 0.000000 3.075923 3.214624 2.208916 2.210476 1.093643 2.751346 3.390397 2.775295 2.978733 3.381140 3.008488 3.887820 4.107506 4.246678 2.804406 2.795677 4.302057 2.657755 0.000000 2.982554 4.098823 2.180934 2.184391 1.097347 3.517714 2.680661 3.471393 2.897143 2.672709 3.966303 4.560893 4.300590 4.729371 4.033116 3.174932 5.446200 2.472008 1.770654 0.000000 4.222206 5.042180 2.193065 3.186188 2.867131 4.292454 1.096750 3.414879 2.713419 2.161518 4.249123 4.108493 3.502750 5.015398 5.529048 4.004518 5.624479 3.898946 3.896727 2.739097 0.000000 5.138991 5.189900 2.217462 3.227496 3.339544 3.698408 1.096122 2.593667 3.030148 2.184117 3.287060 3.196194 3.101605 4.163386 5.154463 4.456454 4.405671 4.180991 4.256629 3.758382 1.767014 0.000000 2.412081 3.215675 2.197118 4.289076 3.129542 5.118628 2.687470 3.338206 1.096924 4.009250 4.589281 3.366370 2.154639 6.290790 6.005679 2.116556 5.833239 5.094791 3.660924 3.042040 2.374795 3.180892 0.000000 6.206454 6.435671 3.228372 2.231661 3.346952 2.789228 2.190421 3.537383 4.614078 1.091581 3.377379 4.764601 5.084742 2.633262 4.218965 5.736931 4.507343 2.759645 4.267474 3.750960 2.882981 2.337629 4.856616 0.000000 5.399112 6.233043 3.147267 2.170893 2.830093 3.523811 2.155050 4.113764 4.335764 1.097505 4.273987 5.344415 5.259801 3.858540 4.650913 5.312952 5.659857 2.345375 3.857401 2.694637 2.250591 2.898829 4.300845 1.753435 0.000000 5.457493 4.118757 3.259820 4.880375 4.587559 4.383931 3.789886 2.169199 3.334110 4.791040 2.924005 1.094238 2.169976 5.111205 5.384743 4.183411 3.068896 5.967261 4.837283 5.423790 4.551749 3.283610 4.122258 4.917508 5.772752 0.000000 4.485369 2.652649 3.168920 4.850365 4.177675 4.348309 4.323357 2.146333 2.961443 5.240354 2.931064 1.095142 2.172038 5.468973 4.893290 3.134970 3.141395 5.851728 4.035272 5.031811 5.034631 4.254048 3.974946 5.642266 6.172655 1.782605 0.000000 4.365268 3.900513 2.809345 4.990288 4.312585 5.232932 3.026395 2.908592 2.163096 4.501981 4.171092 2.160344 1.097789 6.120025 6.363026 3.403663 4.970477 6.031031 4.831257 4.720641 3.224747 2.664978 2.363425 4.911451 5.165141 2.332782 3.023685 0.000000 3.743618 2.705456 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3.099631 4.581673 3.059822 3.189315 5.369206 0.000000 5.361825 5.836218 3.373542 1.107277 2.220784 2.178640 3.407323 3.888604 4.801891 2.215098 3.493853 5.396697 5.796518 2.849710 2.640981 5.220721 4.784239 0.000000 3.105492 3.237135 2.220449 2.239971 1.103091 2.761046 3.422661 2.770909 3.037029 3.431000 3.001327 3.912567 4.164672 4.276154 2.812337 2.819535 4.309088 2.706163 0.000000 3.017020 4.156474 2.202608 2.207745 1.107021 3.533213 2.690571 3.492178 2.978295 2.730990 3.976167 4.616275 4.387969 4.766081 4.039948 3.222373 5.470728 2.512841 1.790334 0.000000 4.203148 5.100892 2.205518 3.209721 2.855890 4.361519 1.107766 3.473890 2.740591 2.219479 4.314028 4.189399 3.582503 5.126819 5.580102 4.002174 5.707064 3.925241 3.887209 2.698432 0.000000 5.140437 5.259064 2.228286 3.308445 3.377652 3.850964 1.104174 2.664963 3.005530 2.233595 3.409566 3.232793 3.083039 4.360838 5.302967 4.445138 4.536856 4.269289 4.299372 3.774133 1.787087 0.000000 2.437659 3.280772 2.210382 4.331498 3.157965 5.181598 2.689136 3.387192 1.103419 4.064311 4.644653 3.435353 2.232043 6.377576 6.062619 2.125724 5.899494 5.155731 3.678710 3.070986 2.364626 3.125704 0.000000 6.266871 6.479141 3.219008 2.234634 3.364390 2.751407 2.227031 3.456207 4.647104 1.101854 3.273482 4.690969 5.069151 2.612588 4.213428 5.755008 4.387887 2.799647 4.280438 3.808821 2.988610 2.400021 4.894156 0.000000 5.571869 6.405744 3.238941 2.199686 2.931724 3.522993 2.206217 4.151989 4.495980 1.105761 4.268347 5.412473 5.385216 3.825354 4.673013 5.463987 5.643974 2.377266 3.967970 2.830986 2.346379 2.941174 4.441518 1.772324 0.000000 5.581027 4.242122 3.321932 4.917403 4.645505 4.434953 3.889932 2.210645 3.402098 4.821229 2.961301 1.106080 2.217983 5.162682 5.444525 4.253821 3.072172 6.011259 4.872842 5.502574 4.694586 3.377477 4.235028 4.850087 5.846038 0.000000 4.575799 2.748910 3.200413 4.881076 4.216204 4.396784 4.385237 2.174063 2.991151 5.265512 2.974432 1.106328 2.191696 5.520780 4.955734 3.175262 3.179173 5.893283 4.055264 5.084845 5.106269 4.301720 4.034524 5.577930 6.253092 1.782993 0.000000 4.459944 4.018058 2.845121 5.042289 4.370845 5.314276 3.061208 2.962546 2.174303 4.537047 4.238289 2.200862 1.105579 6.214128 6.453825 3.450433 5.034014 6.100205 4.879129 4.789984 3.307594 2.617500 2.427986 4.890140 5.262212 2.417984 3.065111 0.000000 3.865076 2.825320 3.425352 5.741015 4.732034 5.868126 4.290680 3.375957 2.226366 5.674082 4.663925 2.221451 1.103256 7.024680 6.659055 2.690031 5.296762 6.762959 4.859148 5.180210 4.526559 4.148547 2.756069 6.171540 6.430835 2.781151 2.405818 1.786308 0.000000 7.492274 7.366913 4.789050 2.726580 4.233509 2.201978 4.583302 4.533369 6.351689 3.227536 3.513956 5.964854 6.834077 1.107030 2.818137 6.981756 4.130067 2.572255 4.610565 4.878490 5.426075 4.936107 6.888340 2.818576 3.690448 6.176474 6.478500 7.002057 7.858515 0.000000 7.796760 7.124892 4.995861 3.530782 4.765377 2.208153 5.100667 4.186263 6.442027 4.142300 2.890938 5.388734 6.581530 1.105088 2.671810 7.006731 2.835246 3.777261 4.919099 5.674976 6.125353 5.218282 7.193036 3.649119 4.929615 5.428394 5.736293 6.836382 7.515523 1.785090 0.000000 7.342457 6.973604 4.209935 2.939112 4.271353 2.226656 3.827454 3.671238 5.691779 2.856649 2.766620 4.884059 5.816996 1.104259 3.496212 6.589987 3.235479 3.402492 4.808565 5.057611 4.815961 3.797344 6.259917 2.071602 3.649270 4.842643 5.549723 5.818767 6.857905 1.789873 1.781377 0.000000 6.424131 6.196809 4.668487 2.778624 3.596523 2.204482 5.215675 4.469434 6.011451 4.203997 3.512327 5.885139 6.751982 2.733131 1.107094 6.057695 4.188818 2.411284 3.333514 4.262868 5.972576 5.883215 6.692163 4.435108 4.678949 6.448849 6.017901 7.295068 7.591523 2.586447 2.953976 3.795485 0.000000 5.086058 4.533892 3.771604 2.805058 2.839734 2.222135 4.806473 3.478925 4.823540 4.321286 2.818170 4.696374 5.536811 3.496002 1.103713 4.591076 3.571269 2.959073 2.142527 3.671642 5.554570 5.482597 5.643285 4.782588 4.983474 5.434037 4.614331 6.275062 6.225028 3.823424 3.718630 4.388460 1.791107 0.000000 6.681030 5.818377 4.749292 3.526003 4.139804 2.218830 5.526896 3.989586 5.960343 4.834891 2.811382 5.152355 6.329526 2.760969 1.104969 5.975770 2.881814 3.681701 3.724086 5.084134 6.461478 5.953640 6.849768 4.897707 5.611294 5.578710 5.088600 6.951862 7.071449 3.210069 2.458954 3.744370 1.783555 1.783156 0.000000 7.422308 6.202855 4.586236 4.337470 5.028705 2.961256 4.935110 3.230984 5.666095 4.701400 2.186546 3.822674 5.259781 2.804995 3.700909 6.296632 1.107733 5.085086 5.125965 6.092213 6.041273 4.693276 6.564883 4.261101 5.754088 3.540386 4.077637 5.518741 6.040212 3.886411 2.412448 2.753836 4.541493 4.324109 3.328581 0.000000 6.532962 4.920310 4.180720 4.745626 4.875156 3.567660 4.954871 2.644209 4.826213 5.208355 2.181464 2.626124 4.180760 4.102695 4.126773 5.251387 1.102379 5.652151 4.780156 5.954869 5.983567 4.722367 5.843334 5.076357 6.308903 2.418847 2.534556 4.659082 4.733184 5.187635 3.907932 4.133807 5.179323 4.308911 3.823453 1.783582 0.000000 6.851307 5.415225 4.616674 4.355619 4.740274 2.880821 5.446091 3.278822 5.570952 5.233606 2.185466 3.901463 5.372338 3.334782 2.865343 5.765156 1.107101 4.992165 4.449881 5.840241 6.498266 5.496776 6.591829 5.119525 6.255329 4.011339 3.728844 5.954556 6.002683 4.286315 2.865213 3.804014 3.848056 3.216757 2.233726 1.775403 1.781117 0.000000 0.996444 2.380052 4.093861 5.442448 3.896696 6.128925 5.307863 4.949573 3.277918 6.080175 5.842205 5.122480 4.463864 7.652019 6.156014 1.969989 6.961066 5.890868 3.472787 3.673442 5.168600 6.065151 3.409193 7.073586 6.381280 6.209366 4.982055 5.289632 4.450474 8.038636 8.283675 8.008495 6.679644 5.241315 6.901426 7.930293 6.957348 7.156760 0.000000 0.7523827 0.3819789 0.3548081 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= 211 211 211 212 213 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 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= 10731 NPrTT= 53724 LenC2= 10176 LenP2D= 34065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.52D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 211 211 211 211 213 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -733.808394814843 -733.855677503335 -0.047282688492 -734.141833555327 -0.286156051991 -733.103801691735 1.038031863592 -734.140686790671 -1.036885098936 -734.258199115501 -0.117512324829 -734.259158460905 -0.000959345404 -734.259399210640 -0.000240749735 -734.259427689044 -0.000028478404 -734.259487201739 -0.000059512695 -734.259486013060 0.000001188679 -734.259488052606 -0.000002039546 -734.259488129161 -0.000000076555 -734.259488171946 -0.000000042785 -734.259488176837 -0.000000004890 -734.259488176916 -0.000000000079 -734.259488176977 -0.000000000061 -734.259488176932 0.000000000045 -734.259488177 18 7.314981544971e+02 -4.417154948886e+03 1.598072860520e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754607. IVT= 159012 IEndB= 159012 NGot= 2818572288 MDV= 2553786762 LenX= 2553786762 LenY= 2553740525 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.37839999e-01 -5.29161686e-01 2.05472907e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010062948 -0.030329712 -0.004440041 -0.007067243 0.037985170 -0.030205240 -0.000003778 -0.001986419 -0.001451679 0.003241291 0.006807804 0.000651453 0.002872757 -0.000275696 -0.004460207 -0.000701529 -0.004305567 -0.003648365 -0.004130567 -0.003152248 0.011781311 0.003437131 0.000273083 -0.005843215 -0.016999725 -0.002192210 0.012864657 0.006566686 -0.005512106 0.001464365 0.005474450 -0.006576420 -0.001144471 0.001329082 0.004841928 0.003287776 -0.005757879 0.009451580 0.007576075 0.001024454 0.001846682 0.002309689 0.000044278 0.001020671 -0.003034902 0.016470059 -0.010166439 0.031272718 -0.002302512 -0.001339039 0.001376958 0.006758251 -0.000818073 -0.005211695 -0.001957547 0.003683359 -0.005183025 -0.002857525 -0.005761113 0.000364906 -0.007186943 -0.003222808 0.002304995 -0.002160020 0.004897278 0.003095818 0.000536498 -0.007860447 -0.001510478 0.007082415 0.002310320 0.001388651 0.001892549 -0.006124274 -0.000889956 0.003013103 0.007496611 0.003446775 -0.001546451 0.005114682 -0.003482219 -0.000182240 -0.003333559 0.004629777 -0.005687432 0.000970884 -0.000776295 0.002776645 -0.006310187 -0.001420910 0.002281833 0.004999656 -0.002711871 -0.000484661 -0.000806654 0.006635995 0.003579886 -0.005923688 -0.001760034 -0.005894035 -0.000115562 -0.002381060 0.003330978 0.005555471 -0.000348357 0.008653268 0.002101096 0.002222569 -0.005384649 0.002249139 0.002133424 0.005158706 0.002583869 -0.006927374 -0.005156633 0.001922936 -0.011976517 0.037985170 0.007869105 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -734.271402842560 -734.271421975853 -0.000019133293 -734.271421860993 0.000000114860 -734.271422000669 -0.000000139676 -734.271422008112 -0.000000007443 -734.271422009076 -0.000000000964 -734.271422009260 -0.000000000184 -734.271422009235 0.000000000025 -734.271422009 8 7.304748665021e+02 -4.381811236024e+03 1.581001098766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754607. IVT= 159012 IEndB= 159012 NGot= 2818572288 MDV= 2553786762 LenX= 2553786762 LenY= 2553740525 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 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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 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 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 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|38 H 1S|2S|39 H 1S|2S 1.13239 0.85933 0.95462 0.89704 1.20628 1.14668 1.08591 0.45246 0.38293 0.30463 1.13253 0.85916 0.97681 0.84787 1.07960 1.11435 1.18343 0.39224 0.28798 0.35133 1.17439 0.81377 0.72220 0.57414 0.82826 0.88253 0.86085 -0.05153 -0.05407 -0.01808 1.17438 0.81399 0.72057 0.61659 0.86362 0.87199 0.85868 0.06992 0.12859 0.05665 1.17429 0.81406 0.71839 0.69944 0.86408 0.90708 0.89159 0.10221 0.25060 0.20587 1.17440 0.81391 0.72211 0.55392 0.85590 0.85447 0.85058 -0.04223 0.01020 -0.04968 1.17434 0.81409 0.72424 0.64327 0.86800 0.89060 0.88455 0.15117 0.21362 0.17219 1.17442 0.81373 0.74666 0.42495 0.90417 0.85878 0.80240 -0.07473 -0.09371 0.16764 1.17429 0.81394 0.72278 0.65609 0.88023 0.91451 0.84536 0.09316 0.14163 0.06817 1.17430 0.81416 0.72039 0.64761 0.87794 0.91176 0.86173 0.12987 0.20452 0.10650 1.17439 0.81386 0.73870 0.49962 0.90041 0.86995 0.79910 -0.04065 -0.11551 0.17650 1.17426 0.81418 0.72102 0.66175 0.85761 0.90039 0.91815 0.14577 0.16867 0.22146 1.17430 0.81417 0.72228 0.65753 0.90327 0.84858 0.90154 0.18667 0.09489 0.19913 1.17426 0.81424 0.72306 0.72709 0.87177 0.91817 0.91180 0.16994 0.24311 0.23449 1.17427 0.81421 0.72385 0.71748 0.92129 0.91627 0.86113 0.25626 0.23063 0.14834 1.17472 0.81376 0.81045 0.26777 0.73543 0.78806 0.88437 0.17502 0.06736 0.14323 1.17418 0.81425 0.71960 0.75158 0.92556 0.88873 0.91914 0.25896 0.18464 0.24549 0.51888 0.26574 0.51636 0.24891 0.51357 0.26156 0.51659 0.26034 0.51634 0.26084 0.51326 0.22120 0.51749 0.26768 0.51573 0.27125 0.51309 0.26659 0.50885 0.23205 0.51548 0.25857 0.51337 0.25382 0.51098 0.27383 0.51254 0.26868 0.51330 0.26594 0.51130 0.27776 0.51312 0.25470 0.51248 0.27972 0.50998 0.25526 0.51358 0.23843 0.51028 0.25944 0.47428 0.15529 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.422262 -0.225306 0.267536 -0.175000 -0.627612 0.256422 -0.536067 0.275692 -0.310174 -0.448784 0.183621 -0.583265 -0.502379 -0.787947 -0.763716 0.139815 -0.882128 0.215379 0.234734 0.224875 0.223070 0.222818 0.265545 0.214833 0.213013 0.220318 0.259104 0.225949 0.232815 0.215190 0.218775 0.220765 0.210941 0.232178 0.207802 0.234758 0.247986 0.230279 0.370425 0.00000 2.93649094e-01 -4.49440548e-01 3.07365931e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7464 -1.1424 0.7812 1.5724 -102.0755 -103.9654 -100.4210 3.6154 -0.9008 4.2838 0.0785 -1.8114 1.7330 3.6154 -0.9008 4.2838 -37.2039 -0.6308 -8.1995 2.0071 -10.6642 -10.1321 -23.5708 -10.5056 3.0405 -13.5724 -2800.4011 -1190.7003 -888.5806 31.0644 81.3382 -21.2366 -2.8942 78.4885 27.1649 -692.1698 -571.0854 -350.2251 49.6684 -3.6661 38.3366 0 -734.271422 9.893E-9 2.651E-5 0.0583553,-1.3467643,1.288409,2.6879923,-0.6697275,3.1849007 C01 [X(C15H22O2)] 0.2936491 -0.4494405 0.3073659 @ 0.000021729 0.000060171 0.000015780 -0.000000595 0.000096550 -0.000059951 -0.000048505 0.000018580 -0.000044181 0.000000836 0.000008590 0.000000484 0.000013204 -0.000026903 0.000010278 -0.000029029 -0.000011524 -0.000007670 0.000002760 -0.000035489 0.000020629 0.000012912 0.000025356 0.000025267 0.000010140 0.000028211 -0.000014169 0.000003839 0.000034052 -0.000008430 0.000037442 0.000000252 0.000009368 -0.000001288 -0.000024509 0.000005244 0.000013204 0.000003227 0.000029031 -0.000002967 0.000006566 -0.000007781 0.000006254 -0.000014437 -0.000017696 -0.000024592 -0.000177713 0.000100623 -0.000024373 0.000010637 -0.000016777 -0.000005442 -0.000009717 -0.000001858 -0.000007204 0.000009285 0.000012019 0.000006496 -0.000000695 -0.000000535 0.000011922 0.000012329 0.000021559 0.000000359 0.000011817 -0.000016284 0.000007661 -0.000000519 0.000005305 -0.000007986 -0.000026623 -0.000003677 -0.000009419 0.000001001 -0.000022795 0.000007716 0.000001634 -0.000002538 0.000001522 -0.000000619 0.000007250 0.000004484 0.000010811 -0.000012648 0.000013760 0.000002576 0.000001119 -0.000001450 0.000002040 -0.000007163 0.000002400 -0.000005389 -0.000008995 0.000006184 0.000005288 -0.000021785 -0.000010211 0.000003374 0.000004171 -0.000000750 -0.000004750 0.000011403 -0.000013081 -0.000005261 -0.000003263 -0.000001564 -0.000008903 0.000001952 0.000006332 -0.000007485 -0.000016496 0.000005066 0.000001000 0.000006721 -0.000007766 0.000007189 0.000006487 212.15929999999992 AuxInfo=1/0/N:17,14,15,12,13,10,7,5,11,4,8,9,16,6,3,1,2/E:(2,3)/CRV:9.3,11.3,13.3,17.1/rA:39OO1CCCCCC3CCC3CCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s3;s3;s4s7;s6s8;s8;s9s12;s6;s6;s1s2s9;s11;s4;s5;s5;s7;s7;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000027749 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:17,14,15,12,13,10,7,5,11,4,8,9,16,6,3,1,2/E:(2,3)/CRV:9.3,11.3,13.3,17.1/rA:39OO1CCCCCC3CCC3CCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s3;s3;s4s7;s6s8;s8;s9s12;s6;s6;s1s2s9;s11;s4;s5;s5;s7;s7;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28028.inp" -scrdir="/scratch/" chk=000027749-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000027749 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000201 0.000058 0.016654 0.004915 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.032800e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1336.0638783329 214 496 214 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,14,15,12,13,10,7,5,11,4,8,9,16,6,3,1,2/E:(2,3)/CRV:9.3,11.3,13.3,17.1/rA:39OO1CCCCCC3CCC3CCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s3;s3;s4s7;s6s8;s8;s9s12;s6;s6;s1s2s9;s11;s4;s5;s5;s7;s7;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318218 0.000000 3.286762 3.331854 0.000000 4.822608 5.072906 2.369713 0.000000 3.272912 3.732490 1.545810 1.554428 0.000000 5.617256 5.203126 2.981555 1.574236 2.569933 0.000000 4.395211 4.817494 1.566526 2.499983 2.411138 3.400030 0.000000 4.307696 3.455333 1.537810 2.814934 2.516295 2.532424 2.536687 0.000000 2.414262 2.488518 1.569147 3.880023 2.694106 4.452217 2.606576 2.448569 0.000000 5.273653 5.726249 2.464246 1.567332 2.420119 2.645655 1.566017 3.125726 3.884570 0.000000 5.305837 4.391544 2.545223 2.564386 2.890200 1.548707 3.262918 1.363154 3.738172 3.203889 0.000000 4.520051 3.189690 2.505834 4.318090 3.779098 4.001721 3.440142 1.529799 2.472643 4.424589 2.600057 0.000000 3.733104 2.948075 2.447970 4.747701 3.875768 4.920981 3.228859 2.446349 1.555915 4.596200 3.782061 1.555725 0.000000 7.090507 6.693801 4.210108 2.569920 3.935951 1.558255 4.148592 3.672939 5.731029 3.068428 2.555645 5.022853 6.023181 0.000000 5.879801 5.349557 3.983502 2.545053 3.159694 1.562616 4.726588 3.543326 5.265580 3.977429 2.547471 4.883682 5.855907 2.509566 0.000000 1.408374 1.252352 2.549177 4.457958 3.008399 4.933369 3.896309 3.198081 1.516820 4.904692 4.294966 3.180746 2.540982 6.399382 5.314956 0.000000 6.520154 5.175264 3.953383 3.974522 4.371680 2.626208 4.630128 2.517173 4.918849 4.567245 1.519655 3.099631 4.581672 3.059822 3.189315 5.369206 0.000000 5.361824 5.836217 3.373541 1.107276 2.220784 2.178640 3.407323 3.888603 4.801890 2.215098 3.493853 5.396697 5.796517 2.849709 2.640981 5.220721 4.784239 0.000000 3.105491 3.237135 2.220449 2.239971 1.103090 2.761046 3.422660 2.770908 3.037029 3.430999 3.001327 3.912567 4.164672 4.276154 2.812337 2.819534 4.309088 2.706163 0.000000 3.017019 4.156474 2.202607 2.207745 1.107021 3.533213 2.690570 3.492178 2.978294 2.730989 3.976167 4.616274 4.387968 4.766081 4.039948 3.222372 5.470728 2.512841 1.790334 0.000000 4.203147 5.100892 2.205518 3.209721 2.855889 4.361518 1.107766 3.473890 2.740590 2.219479 4.314028 4.189399 3.582501 5.126818 5.580103 4.002173 5.707064 3.925241 3.887208 2.698431 0.000000 5.140436 5.259064 2.228286 3.308445 3.377652 3.850963 1.104175 2.664962 3.005529 2.233595 3.409565 3.232792 3.083039 4.360837 5.302967 4.445138 4.536856 4.269289 4.299372 3.774133 1.787087 0.000000 2.437658 3.280772 2.210382 4.331498 3.157964 5.181598 2.689135 3.387192 1.103419 4.064310 4.644653 3.435353 2.232043 6.377575 6.062619 2.125724 5.899494 5.155730 3.678710 3.070985 2.364625 3.125704 0.000000 6.266871 6.479141 3.219008 2.234634 3.364391 2.751407 2.227031 3.456207 4.647104 1.101854 3.273482 4.690968 5.069150 2.612587 4.213428 5.755008 4.387887 2.799646 4.280438 3.808821 2.988611 2.400021 4.894155 0.000000 5.571869 6.405744 3.238941 2.199686 2.931724 3.522993 2.206217 4.151988 4.495980 1.105761 4.268348 5.412472 5.385215 3.825354 4.673014 5.463986 5.643974 2.377266 3.967970 2.830986 2.346379 2.941174 4.441518 1.772324 0.000000 5.581027 4.242122 3.321932 4.917404 4.645506 4.434953 3.889932 2.210646 3.402098 4.821229 2.961301 1.106080 2.217983 5.162682 5.444526 4.253821 3.072173 6.011259 4.872842 5.502574 4.694586 3.377477 4.235028 4.850088 5.846038 0.000000 4.575799 2.748910 3.200413 4.881076 4.216203 4.396784 4.385237 2.174063 2.991150 5.265512 2.974432 1.106328 2.191696 5.520780 4.955734 3.175261 3.179173 5.893282 4.055264 5.084844 5.106268 4.301719 4.034524 5.577930 6.253091 1.782993 0.000000 4.459944 4.018058 2.845122 5.042290 4.370845 5.314276 3.061208 2.962546 2.174303 4.537047 4.238290 2.200862 1.105578 6.214128 6.453826 3.450433 5.034014 6.100205 4.879129 4.789983 3.307594 2.617500 2.427986 4.890141 5.262212 2.417984 3.065110 0.000000 3.865076 2.825320 3.425352 5.741015 4.732033 5.868126 4.290679 3.375957 2.226366 5.674082 4.663925 2.221451 1.103257 7.024679 6.659055 2.690031 5.296761 6.762958 4.859147 5.180209 4.526559 4.148546 2.756069 6.171540 6.430835 2.781151 2.405817 1.786308 0.000000 7.492273 7.366913 4.789049 2.726580 4.233509 2.201978 4.583303 4.533369 6.351689 3.227537 3.513956 5.964854 6.834077 1.107030 2.818137 6.981755 4.130067 2.572255 4.610565 4.878490 5.426075 4.936107 6.888340 2.818576 3.690449 6.176474 6.478500 7.002057 7.858515 0.000000 7.796759 7.124891 4.995860 3.530782 4.765377 2.208153 5.100667 4.186262 6.442027 4.142300 2.890938 5.388733 6.581530 1.105089 2.671810 7.006731 2.835246 3.777261 4.919099 5.674976 6.125353 5.218281 7.193035 3.649118 4.929615 5.428394 5.736293 6.836382 7.515522 1.785089 0.000000 7.342457 6.973605 4.209935 2.939112 4.271354 2.226657 3.827455 3.671239 5.691779 2.856650 2.766620 4.884059 5.816996 1.104260 3.496212 6.589987 3.235479 3.402493 4.808566 5.057611 4.815962 3.797344 6.259917 2.071602 3.649271 4.842644 5.549723 5.818768 6.857905 1.789874 1.781377 0.000000 6.424130 6.196809 4.668486 2.778623 3.596523 2.204482 5.215675 4.469433 6.011450 4.203996 3.512327 5.885139 6.751982 2.733131 1.107095 6.057695 4.188818 2.411284 3.333514 4.262867 5.972575 5.883214 6.692162 4.435107 4.678949 6.448849 6.017901 7.295067 7.591523 2.586447 2.953976 3.795486 0.000000 5.086057 4.533892 3.771603 2.805058 2.839734 2.222135 4.806472 3.478925 4.823539 4.321285 2.818170 4.696374 5.536811 3.496002 1.103713 4.591075 3.571269 2.959073 2.142527 3.671642 5.554569 5.482596 5.643285 4.782588 4.983474 5.434038 4.614331 6.275062 6.225028 3.823424 3.718630 4.388461 1.791106 0.000000 6.681030 5.818377 4.749291 3.526003 4.139804 2.218831 5.526896 3.989586 5.960343 4.834891 2.811382 5.152355 6.329526 2.760970 1.104969 5.975770 2.881814 3.681701 3.724085 5.084134 6.461478 5.953640 6.849767 4.897707 5.611294 5.578711 5.088600 6.951862 7.071449 3.210069 2.458954 3.744370 1.783555 1.783156 0.000000 7.422308 6.202855 4.586236 4.337471 5.028706 2.961256 4.935111 3.230984 5.666095 4.701401 2.186546 3.822674 5.259782 2.804996 3.700909 6.296632 1.107733 5.085087 5.125965 6.092213 6.041273 4.693277 6.564883 4.261101 5.754088 3.540386 4.077637 5.518741 6.040212 3.886411 2.412448 2.753837 4.541493 4.324110 3.328581 0.000000 6.532962 4.920310 4.180720 4.745626 4.875157 3.567661 4.954871 2.644209 4.826213 5.208355 2.181464 2.626125 4.180760 4.102696 4.126773 5.251387 1.102379 5.652151 4.780155 5.954869 5.983566 4.722367 5.843334 5.076357 6.308903 2.418847 2.534556 4.659082 4.733184 5.187635 3.907932 4.133807 5.179323 4.308911 3.823453 1.783582 0.000000 6.851307 5.415226 4.616674 4.355620 4.740275 2.880822 5.446091 3.278823 5.570952 5.233607 2.185466 3.901463 5.372339 3.334782 2.865343 5.765157 1.107101 4.992166 4.449881 5.840241 6.498266 5.496777 6.591829 5.119525 6.255329 4.011340 3.728844 5.954557 6.002683 4.286315 2.865214 3.804014 3.848057 3.216758 2.233726 1.775403 1.781117 0.000000 0.996445 2.380052 4.093861 5.442449 3.896696 6.128925 5.307862 4.949573 3.277918 6.080174 5.842205 5.122480 4.463864 7.652018 6.156014 1.969988 6.961065 5.890868 3.472787 3.673442 5.168600 6.065152 3.409193 7.073587 6.381280 6.209366 4.982054 5.289631 4.450474 8.038636 8.283675 8.008496 6.679644 5.241315 6.901426 7.930293 6.957348 7.156760 0.000000 C15H22O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,14,15,12,13,10,7,5,11,4,8,9,16,6,3,1,2/E:(2,3)/CRV:9.3,11.3,13.3,17.1/rA:39OO1CCCCCC3CCC3CCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s3;s3;s4s7;s6s8;s8;s9s12;s6;s6;s1s2s9;s11;s4;s5;s5;s7;s7;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7523827 0.3819789 0.3548081 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= 10731 NPrTT= 53724 LenC2= 10176 LenP2D= 34065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.52D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 211 211 211 211 212 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -733.845066915981 -733.864942733126 -0.019875817145 -734.132808199872 -0.267865466746 -732.925408004332 1.207400195540 -734.136962861443 -1.211554857111 -734.270099685004 -0.133136823561 -734.270920798200 -0.000821113195 -734.271512582469 -0.000591784269 -734.271544448626 -0.000031866158 -734.271545834553 -0.000001385927 -734.271384178331 0.000161656222 -734.271384841400 -0.000000663069 -734.271384680908 0.000000160493 -734.271385011642 -0.000000330735 -734.271385035435 -0.000000023792 -734.271385037506 -0.000000002071 -734.271385037794 -0.000000000288 -734.271385037805 -0.000000000011 -734.271385037786 0.000000000019 -734.271385038 19 7.304750823930e+02 -4.381811494377e+03 1.581001148613e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754967. IVT= 159372 IEndB= 159372 NGot= 2818572288 MDV= 2553786402 LenX= 2553786402 LenY= 2553740165 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269606912. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.60D-15 1.00D-09 XBig12= 2.07D+02 8.28D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.60D-15 1.00D-09 XBig12= 7.84D+01 3.41D+00. 117 vectors produced by pass 2 Test12= 9.60D-15 1.00D-09 XBig12= 1.62D-01 4.48D-02. 117 vectors produced by pass 3 Test12= 9.60D-15 1.00D-09 XBig12= 6.72D-05 6.36D-04. 54 vectors produced by pass 4 Test12= 9.60D-15 1.00D-09 XBig12= 4.85D-09 5.18D-06. 4 vectors produced by pass 5 Test12= 9.60D-15 1.00D-09 XBig12= 5.20D-13 6.63D-08. 2 vectors produced by pass 6 Test12= 9.60D-15 1.00D-09 XBig12= 5.94D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 528 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.289 -3.010 152.314 -5.876 1.298 141.084 284.790 -10.907 270.967 -13.132 11.562 243.738 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2634.900S 2017-04-30T01:28:52.000+02:00 -18.80583 -18.76193 -10.03076 -9.91585 -9.91208 -9.90857 -9.89581 -9.89474 -9.88968 -9.88938 -9.88698 -9.88674 -9.88528 -9.88382 -9.87906 -9.87716 -9.87544 -1.01048 -0.93000 -0.79486 -0.74494 -0.71835 -0.68078 -0.65217 -0.63811 -0.62203 -0.60647 -0.59201 -0.56623 -0.53390 -0.51540 -0.49481 -0.48050 -0.45106 -0.44411 -0.42124 -0.40817 -0.40570 -0.39856 -0.38735 -0.37857 -0.36941 -0.36675 -0.36042 -0.35414 -0.34046 -0.33493 -0.33336 -0.32911 -0.32382 -0.31788 -0.30686 -0.30370 -0.29897 -0.29176 -0.28520 -0.27897 -0.27227 -0.27124 -0.26741 -0.25849 -0.24483 -0.22543 -0.18324 -0.04864 -0.00388 0.03981 0.07506 0.07799 0.08958 0.09514 0.10574 0.11358 0.11563 0.11851 0.12089 0.13128 0.13243 0.13735 0.14355 0.14377 0.15094 0.15513 0.15765 0.16591 0.16732 0.17079 0.18215 0.18702 0.19223 0.19330 0.19920 0.20581 0.21000 0.21864 0.22260 0.22594 0.23152 0.24086 0.24507 0.24630 0.25022 0.26291 0.27373 0.27850 0.27975 0.28678 0.29124 0.31318 0.32139 0.32594 0.33275 0.34111 0.35273 0.36194 0.36415 0.37889 0.38628 0.38875 0.39020 0.39672 0.40333 0.41339 0.42493 0.42830 0.43371 0.44370 0.45038 0.46027 0.47775 0.48216 0.49431 0.49696 0.50402 0.50846 0.52301 0.53338 0.54678 0.56960 0.57697 0.59206 0.59943 0.60691 0.62669 0.63399 0.64352 0.65773 0.66697 0.70276 0.76608 0.77069 0.78719 0.80793 0.82900 0.83195 0.84207 0.85688 0.87716 0.91677 0.93693 0.94368 0.95437 0.95997 0.96418 0.98042 1.00887 1.02180 1.03285 1.04942 1.05585 1.07610 1.09337 1.10577 1.11390 1.12216 1.12843 1.15123 1.16107 1.17182 1.18454 1.19166 1.21669 1.24060 1.24308 1.25297 1.26838 1.30450 1.32434 1.33646 1.36026 1.37471 1.42776 1.43642 1.50307 1.58864 1.64939 1.75537 22.38656 22.47458 22.57624 22.60818 22.61174 22.64376 22.65393 22.66101 22.66497 22.69082 22.69321 22.72122 22.73538 22.74167 22.85805 41.47543 41.55324 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.422269 -0.225314 0.267393 -0.174828 -0.627688 0.256339 -0.536185 0.275886 -0.310136 -0.448768 0.183663 -0.583351 -0.502342 -0.787993 -0.763643 0.139842 -0.882162 0.215344 0.234737 0.224889 0.223102 0.222843 0.265533 0.214823 0.212995 0.220313 0.259116 0.225960 0.232812 0.215195 0.218782 0.220756 0.210922 0.232156 0.207784 0.234774 0.248001 0.230294 0.370427 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 C C C C C C C C C C C C C C C -0.051842 -0.225314 0.267393 0.040516 -0.168062 0.256339 -0.090240 0.275886 -0.044603 -0.020951 0.183663 -0.103922 -0.043570 -0.133259 -0.112781 0.139842 -0.169093 0.00000 -2.83040499e-01 -4.41343183e-01 -3.28430242e-01 1.78289261e+02 -3.01001509e+00 1.52313811e+02 -5.87632158e+00 1.29753397e+00 1.41083635e+02 -15.2717 -7.4146 -0.0001 0.0003 0.0004 10.5176 49.0902 55.8298 73.2621 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.0287 55.7225 73.2447 102.8841 130.2219 151.4029 174.5454 194.9308 218.9271 244.5654 262.2562 267.1524 278.5567 309.7332 323.4037 343.5055 368.8341 377.9306 407.5669 441.5889 450.2262 492.4372 499.4673 533.6932 569.7308 604.5154 611.7470 652.2426 696.5955 719.5808 755.5027 770.0466 796.2747 813.1007 840.3920 863.2669 885.2027 902.5988 924.5848 933.5490 941.9836 972.5151 981.3485 991.0167 995.7280 1020.8005 1024.8247 1041.2484 1049.3365 1059.5172 1077.9263 1092.0510 1103.6173 1114.8064 1141.5702 1150.3417 1157.5443 1164.9483 1185.9669 1194.3416 1198.4049 1221.8465 1228.3934 1241.4829 1258.3104 1281.5514 1283.0547 1293.7395 1302.3004 1310.4350 1315.2984 1327.1593 1358.6719 1374.4653 1389.7410 1400.7037 1451.2628 1458.6939 1464.5671 1467.2778 1469.7328 1471.7379 1476.4004 1480.6375 1485.9117 1487.6707 1500.8822 1653.8687 1688.2541 2966.9608 2972.0436 2976.3607 2978.5177 2988.5278 2993.1761 3002.8694 3009.0991 3020.9615 3033.2065 3039.6817 3049.4272 3052.7565 3061.9840 3066.7476 3069.3405 3075.4163 3079.7381 3083.3087 3084.8827 3088.4331 3501.8877 10.7404 3.7221 3.3999 3.6688 1.2129 2.2494 1.3634 1.7731 1.9225 1.6508 1.9070 2.3420 2.8971 2.4048 2.8542 2.3848 4.1717 2.6943 2.9986 3.1271 2.9099 3.2473 2.8685 2.7770 2.7682 2.0435 2.2241 2.5770 3.5544 3.3915 3.3192 3.0354 1.6440 2.4442 2.6039 2.0808 2.7265 2.3261 1.5713 2.5634 2.0163 1.9210 1.7454 2.0884 1.3121 2.5780 1.6506 2.2916 1.8192 1.8915 1.9260 2.1038 1.7686 2.2552 1.9849 2.2021 1.6280 1.3818 2.0879 1.6247 2.1358 1.5876 1.4151 1.5368 1.3789 2.0558 1.6342 1.5157 1.6591 1.5391 1.7699 1.5258 1.7753 1.1871 1.2327 1.1954 1.0795 1.0597 1.0705 1.0661 1.0860 1.0676 1.0680 1.0810 1.0550 1.0629 1.0695 7.8726 9.3610 1.0384 1.0359 1.0368 1.0630 1.0591 1.0719 1.0683 1.0659 1.0738 1.0963 1.0998 1.0977 1.0863 1.0985 1.0986 1.1005 1.1001 1.1028 1.0990 1.0983 1.0960 1.0638 0.0152 0.0068 0.0107 0.0229 0.0121 0.0304 0.0245 0.0397 0.0543 0.0582 0.0773 0.0985 0.1324 0.1359 0.1759 0.1658 0.3344 0.2267 0.2935 0.3593 0.3475 0.4640 0.4216 0.4660 0.5294 0.4400 0.4904 0.6459 1.0162 1.0347 1.1162 1.0605 0.6142 0.9521 1.0835 0.9136 1.2587 1.1165 0.7914 1.3163 1.0541 1.0704 0.9904 1.2084 0.7665 1.5828 1.0214 1.4639 1.1802 1.2511 1.3185 1.4782 1.2692 1.6513 1.5240 1.7169 1.2852 1.1049 1.7302 1.3654 1.8072 1.3964 1.2581 1.3956 1.2863 1.9893 1.5850 1.4947 1.6578 1.5572 1.8040 1.5834 1.9308 1.3214 1.4027 1.3818 1.3396 1.3285 1.3529 1.3524 1.3821 1.3625 1.3716 1.3963 1.3724 1.3860 1.4194 12.6873 15.7198 5.3859 5.3911 5.4116 5.5564 5.5734 5.6580 5.6758 5.6864 5.7738 5.9425 5.9871 6.0142 5.9644 6.0681 6.0875 6.1087 6.1307 6.1630 6.1560 6.1579 6.1595 7.6863 1.1780 0.0883 0.1476 0.0805 0.5599 0.6705 1.2393 0.5393 0.9788 0.3567 0.0097 0.2308 0.7762 0.1296 0.2777 0.4905 6.7131 0.9611 3.4474 7.5950 1.8704 1.0086 1.2395 5.6526 31.2065 37.0745 42.3051 52.7709 21.4023 0.8355 3.0264 0.3766 3.3290 2.9084 0.5323 14.7031 2.5670 0.9634 2.0037 10.8020 5.3124 0.8722 2.1334 18.9963 0.1318 91.1673 7.1080 11.3949 3.7590 166.9551 21.0351 4.1703 16.3268 3.0319 3.6387 3.5070 1.6650 5.2585 3.5563 1.4045 5.8633 3.8179 1.2202 0.5743 4.1177 6.6340 1.5628 4.1979 0.7059 5.6313 4.3425 2.1069 39.3791 16.9562 14.5288 20.1399 10.8938 3.4079 9.0230 6.0652 14.7210 1.7277 21.5637 2.2491 5.9367 16.8225 4.0960 171.8748 2.1224 32.9628 24.1953 52.2095 30.6449 23.6795 32.8320 40.7339 31.2449 77.5286 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