Gaussian 09 GINC-KIMIK2110 CBGUSER 000141046 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.12599999999992 0 1 AuxInfo=1/0/N:14,15,16,11,12,9,10,7,6,13,8,5,4,2,3,1/E:(1,2,3)(4,5)(6,7)/rA:42OOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s5;s6;s2s7;s5;s5;s8;s8;s3;s13;s13;s13;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16524.inp" -scrdir="/scratch/" chk=000141046.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 000141046 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 5 4 8 13 42 6 9 10 7 17 18 8 19 20 11 12 21 22 23 24 25 26 27 28 29 30 31 32 14 15 16 33 34 35 36 37 38 39 40 41 1.4557 1.4291 1.4511 1.4291 1.4203 0.9723 1.5441 1.5304 1.5329 1.5396 1.0956 1.0972 1.5443 1.0973 1.0966 1.5328 1.5305 1.0959 1.0953 1.0955 1.0956 1.0963 1.0956 1.0968 1.0947 1.0947 1.096 1.0954 1.0954 1.528 1.5273 1.5279 1.0962 1.0955 1.0957 1.0961 1.096 1.0948 1.0956 1.0954 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 2 1 1 1 6 6 9 5 5 5 7 7 17 6 6 6 8 8 19 2 2 2 7 7 11 5 5 5 21 21 22 5 5 5 24 24 25 8 8 8 27 27 28 8 8 8 30 30 31 3 3 3 14 14 15 13 13 13 33 33 34 13 13 13 36 36 37 13 13 13 39 39 40 1 2 3 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 8 13 42 6 9 10 9 10 10 7 17 18 17 18 18 8 19 20 19 20 20 7 11 12 11 12 12 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 15 16 15 16 16 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 105.001 104.858 105.1888 95.9922 108.3899 108.4949 107.8672 112.5983 109.5268 109.836 114.4223 108.47 108.2611 110.1025 108.2501 107.0728 114.4229 109.0457 108.8484 108.3295 110.1224 105.706 108.386 107.872 108.4861 109.5246 112.5954 109.8492 112.3095 111.089 111.2259 107.2483 106.181 108.5495 112.7478 110.7847 111.0542 106.541 107.1727 108.3076 110.2569 111.8438 112.0043 107.9869 105.3166 109.1538 110.9328 111.0491 112.1908 108.4276 106.7343 107.2998 108.5538 107.5306 108.5712 110.5957 110.8949 110.5879 110.792 111.1079 112.521 108.3048 106.609 107.2829 110.8045 110.8051 111.7473 106.3693 108.4643 108.4598 112.4954 111.1322 110.7838 107.3227 106.5733 108.3101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 3 8 4 4 4 1 1 1 1 1 1 9 9 9 10 10 10 1 1 1 6 6 6 10 10 10 1 1 1 6 6 6 9 9 9 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 11 11 11 3 3 3 15 15 15 16 16 16 3 3 3 14 14 14 16 16 16 3 3 3 14 14 14 15 15 15 1 1 1 1 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 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 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 3 5 5 5 4 8 8 8 13 13 13 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 6 9 10 42 7 11 12 14 15 16 7 17 18 7 17 18 7 17 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 8 19 20 8 19 20 8 19 20 2 11 12 2 11 12 2 11 12 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 179.9974 177.4412 -59.997 58.9349 -110.8538 61.4948 179.999 -61.0556 60.0119 179.6918 -60.6281 56.6407 179.9836 -64.1574 -63.3904 59.9524 175.8114 174.0898 -62.5674 53.2917 68.9727 -170.9114 -49.8766 -171.0567 -50.9408 70.0939 -48.7111 71.4049 -167.5604 -66.5754 52.7225 173.1289 175.6484 -65.0538 55.3526 51.4981 170.7959 -68.7977 -176.7293 61.7939 -53.0694 60.8109 -60.6659 -175.5292 -55.9251 -177.4019 67.7348 57.0875 -60.3638 177.1031 178.957 61.5057 -61.0273 -65.8866 176.6621 54.129 66.9784 -172.8522 -49.9471 -175.2486 -55.0792 67.8259 -51.0946 69.0749 -168.02 -52.0372 -172.6912 67.2358 -171.995 67.351 -52.722 65.6547 -54.9993 -175.0723 52.7998 173.2434 -66.4378 -64.9462 55.4974 175.8162 171.991 -67.5655 52.7533 58.9095 -58.9228 179.9961 177.2808 59.4485 -61.6327 -59.4784 -177.3106 61.6082 66.1566 -173.4741 -53.0131 -53.0242 67.3452 -172.1939 -176.0915 -55.7222 64.7388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 54370 LenC2= 10060 LenP2D= 32126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.28D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00273 0.00311 0.00348 0.00361 0.00393 0.00397 0.00419 0.00485 0.00676 0.00936 0.01416 0.02078 0.02906 0.03398 0.03584 0.03916 0.04054 0.04341 0.04693 0.05039 0.05385 0.05484 0.05497 0.05532 0.05559 0.05580 0.05601 0.05618 0.05647 0.05691 0.05705 0.05714 0.05743 0.05775 0.06083 0.06113 0.06522 0.07260 0.07349 0.07449 0.08528 0.08901 0.09879 0.12457 0.12796 0.14768 0.15298 0.15774 0.15874 0.15915 0.15983 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16008 0.16025 0.16078 0.16137 0.16264 0.16336 0.16739 0.16935 0.17118 0.17893 0.18755 0.20938 0.23274 0.24530 0.26941 0.28218 0.28439 0.28655 0.28887 0.29164 0.29323 0.29435 0.29620 0.29772 0.31083 0.33218 0.33690 0.33881 0.34003 0.34049 0.34062 0.34100 0.34111 0.34113 0.34122 0.34138 0.34142 0.34155 0.34175 0.34182 0.34185 0.34193 0.34196 0.34205 0.34224 0.34251 0.34271 0.34294 0.34335 0.34731 0.35070 0.36258 0.38778 0.40107 0.43338 0.50356 0.53570 0.60020 RFO step: Lambda=-1.58236400D-07. 1 2 0.00113651 0.00000068 0.00000041 0.00000007 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 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 2.92981 2.84198 2.87946 2.85054 2.83581 1.91977 2.94087 2.91218 2.91422 2.93522 2.09062 2.09334 2.93808 2.09000 2.08885 2.91512 2.90797 2.08309 2.08895 2.08439 2.08348 2.08614 2.08884 2.08591 2.08793 2.08486 2.08600 2.08989 2.08508 2.91647 2.92398 2.91329 2.08608 2.08925 2.08487 2.08560 2.08576 2.08692 2.08504 2.08867 2.08707 1.87745 1.89998 1.89175 1.76897 1.76714 1.92808 1.90100 1.97876 1.93092 1.94883 2.01945 1.86246 1.87045 1.93704 1.90318 1.86412 1.98572 1.93601 1.91972 1.88765 1.86924 1.86009 1.91001 1.76387 1.91072 1.97362 1.94020 1.95675 1.92514 1.91479 1.94491 1.89555 1.89031 1.89210 1.92634 1.92865 1.92552 1.89151 1.89456 1.89640 1.92221 1.91157 1.95022 1.89219 1.88905 1.89747 1.92848 1.93668 1.91145 1.89655 1.88987 1.89995 1.92715 1.73863 1.93658 1.94016 1.96193 1.94776 1.92257 1.91908 1.95560 1.89412 1.89287 1.87801 1.93584 1.93362 1.90528 1.89823 1.89609 1.89393 1.93939 1.91694 1.92894 1.88593 1.89722 1.89430 2.75676 3.13164 -1.05017 1.09633 -1.53400 1.00679 3.09262 -1.12367 1.15605 -3.08533 -1.03125 1.11677 -3.00184 -1.00999 -0.94835 1.21623 -3.07510 3.13000 -0.98861 1.00324 1.12624 -3.06957 -0.97399 3.09572 -1.10009 0.99549 -0.99215 1.09522 -3.09238 -1.07892 1.01303 3.11053 -3.00667 -0.91473 1.18278 1.05510 -3.13615 -1.03864 -2.34421 1.80611 -0.24733 1.81378 -0.31909 -2.37253 -0.23502 -2.36789 1.86186 0.85873 -1.09273 2.97142 3.01807 1.06661 -1.15243 -1.26640 3.06532 0.84629 0.96064 3.04007 -1.13952 3.00028 -1.20347 0.90012 -1.07261 1.00682 3.11041 -1.10804 3.07025 0.97231 3.06288 0.95799 -1.13996 0.83466 -1.27023 2.91501 0.87727 2.96398 -1.23155 -1.03539 1.05132 3.13898 3.05013 -1.14634 0.94131 1.07902 -1.03088 -3.11551 3.11099 1.00110 -1.08353 -0.96668 -3.07658 1.12198 1.16272 -3.03470 -0.94512 -1.00493 1.08084 -3.11277 3.08472 -1.11270 0.97688 -0.00007 0.00006 -0.00002 -0.00003 0.00009 -0.00004 0.00002 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00002 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00006 -0.00007 0.00006 -0.00004 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00005 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00006 -0.00003 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 0.00003 0.00000 0.00002 0.00001 -0.00004 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-0.00069 -0.00029 -0.00047 -0.00055 0.00027 0.00019 0.00004 0.00042 0.00035 0.00019 0.00043 0.00036 0.00020 -0.00022 -0.00028 -0.00023 -0.00033 -0.00039 -0.00034 -0.00024 -0.00030 -0.00025 -0.00062 -0.00067 -0.00053 -0.00029 -0.00034 -0.00020 -0.00053 -0.00057 -0.00044 0.00082 0.00092 0.00087 0.00081 0.00090 0.00085 0.00050 0.00060 0.00055 0.00086 0.00091 0.00095 0.00061 0.00066 0.00071 0.00080 0.00085 0.00089 -0.00024 -0.00043 -0.00034 0.00020 0.00001 0.00010 -0.00003 -0.00023 -0.00013 -0.00026 0.00007 0.00009 -0.00014 0.00034 -0.00010 -0.00003 -0.00004 0.00003 -0.00013 0.00008 -0.00004 -0.00009 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00004 -0.00002 -0.00001 -0.00001 -0.00006 0.00004 -0.00003 -0.00003 0.00000 -0.00002 -0.00013 -0.00001 -0.00018 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 0.00004 -0.00001 0.00001 -0.00003 0.00023 -0.00019 0.00022 -0.00024 -0.00003 0.00020 0.00001 0.00010 -0.00017 -0.00010 0.00003 0.00018 -0.00009 -0.00011 0.00010 -0.00013 0.00005 -0.00003 -0.00001 0.00006 -0.00015 0.00008 -0.00023 0.00009 0.00000 0.00016 -0.00006 0.00004 -0.00020 0.00007 0.00012 -0.00004 0.00004 0.00000 0.00003 0.00004 -0.00003 -0.00004 0.00002 -0.00001 -0.00006 0.00005 -0.00010 0.00000 0.00009 0.00003 0.00012 -0.00008 -0.00004 0.00000 0.00003 -0.00001 -0.00025 0.00016 -0.00009 0.00005 -0.00002 0.00016 0.00005 -0.00003 -0.00014 0.00008 -0.00001 0.00006 0.00003 -0.00008 0.00019 -0.00002 -0.00004 -0.00008 -0.00020 -0.00006 0.00017 -0.00001 0.00007 0.00003 0.00034 -0.00012 0.00007 0.00008 -0.00099 -0.00041 -0.00028 -0.00019 0.00126 0.00130 0.00153 -0.00098 -0.00096 -0.00106 -0.00125 -0.00122 -0.00132 -0.00105 -0.00103 -0.00113 -0.00050 -0.00062 -0.00049 -0.00035 -0.00047 -0.00034 -0.00058 -0.00070 -0.00058 -0.00024 -0.00025 -0.00026 -0.00013 -0.00013 -0.00015 -0.00005 -0.00005 -0.00007 -0.00058 -0.00067 -0.00074 -0.00076 -0.00085 -0.00092 -0.00060 -0.00070 -0.00077 0.00102 0.00096 0.00083 0.00106 0.00100 0.00087 0.00110 0.00105 0.00092 0.00024 0.00024 0.00024 0.00009 0.00009 0.00009 0.00017 0.00017 0.00017 -0.00020 -0.00022 -0.00012 0.00012 0.00010 0.00020 -0.00007 -0.00009 0.00000 0.00107 0.00118 0.00114 0.00099 0.00110 0.00106 0.00075 0.00086 0.00082 0.00072 0.00078 0.00081 0.00053 0.00059 0.00062 0.00067 0.00073 0.00076 -0.00034 -0.00051 -0.00040 0.00008 -0.00010 0.00001 -0.00011 -0.00028 -0.00017 2.92955 2.84205 2.87955 2.85040 2.83615 1.91968 2.94085 2.91213 2.91425 2.93509 2.09070 2.09331 2.93799 2.09000 2.08883 2.91513 2.90798 2.08309 2.08893 2.08436 2.08346 2.08614 2.08883 2.08585 2.08797 2.08482 2.08597 2.08989 2.08506 2.91634 2.92397 2.91311 2.08605 2.08923 2.08484 2.08557 2.08574 2.08697 2.08503 2.08868 2.08704 1.87769 1.89979 1.89197 1.76873 1.76711 1.92828 1.90101 1.97886 1.93075 1.94873 2.01948 1.86264 1.87036 1.93694 1.90328 1.86400 1.98576 1.93598 1.91971 1.88771 1.86909 1.86017 1.90978 1.76396 1.91073 1.97378 1.94015 1.95679 1.92494 1.91486 1.94503 1.89551 1.89035 1.89211 1.92638 1.92869 1.92548 1.89146 1.89458 1.89638 1.92215 1.91162 1.95012 1.89219 1.88914 1.89750 1.92860 1.93660 1.91141 1.89655 1.88990 1.89994 1.92689 1.73879 1.93649 1.94021 1.96191 1.94792 1.92262 1.91905 1.95545 1.89420 1.89287 1.87807 1.93587 1.93354 1.90546 1.89822 1.89605 1.89385 1.93919 1.91688 1.92911 1.88592 1.89729 1.89434 2.75710 3.13152 -1.05010 1.09641 -1.53499 1.00638 3.09234 -1.12386 1.15731 -3.08403 -1.02972 1.11578 -3.00280 -1.01105 -0.94960 1.21501 -3.07643 3.12895 -0.98963 1.00212 1.12575 -3.07019 -0.97448 3.09537 -1.10056 0.99514 -0.99273 1.09452 -3.09296 -1.07916 1.01278 3.11027 -3.00680 -0.91486 1.18263 1.05505 -3.13620 -1.03871 -2.34479 1.80544 -0.24807 1.81302 -0.31994 -2.37345 -0.23562 -2.36858 1.86110 0.85975 -1.09177 2.97225 3.01913 1.06761 -1.15156 -1.26529 3.06637 0.84721 0.96088 3.04031 -1.13929 3.00037 -1.20338 0.90021 -1.07244 1.00699 3.11058 -1.10824 3.07003 0.97219 3.06300 0.95809 -1.13976 0.83459 -1.27033 2.91501 0.87834 2.96516 -1.23041 -1.03440 1.05242 3.14004 3.05088 -1.14549 0.94213 1.07973 -1.03011 -3.11470 3.11153 1.00169 -1.08291 -0.96601 -3.07585 1.12274 1.16238 -3.03521 -0.94552 -1.00485 1.08075 -3.11275 3.08461 -1.11298 0.97671 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000018 0.005216 0.001137 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.867141e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 5 4 8 13 42 6 9 10 7 17 18 8 19 20 11 12 21 22 23 24 25 26 27 28 29 30 31 32 14 15 16 33 34 35 36 37 38 39 40 41 1.5504 1.5039 1.5237 1.5084 1.5006 1.0159 1.5562 1.5411 1.5421 1.5533 1.1063 1.1077 1.5548 1.106 1.1054 1.5426 1.5388 1.1023 1.1054 1.103 1.1025 1.1039 1.1054 1.1038 1.1049 1.1033 1.1039 1.1059 1.1034 1.5433 1.5473 1.5416 1.1039 1.1056 1.1033 1.1037 1.1037 1.1044 1.1034 1.1053 1.1044 -DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 1 2 1 1 1 6 6 9 5 5 5 7 7 17 6 6 6 8 8 19 2 2 2 7 7 11 5 5 5 21 21 22 5 5 5 24 24 25 8 8 8 27 27 28 8 8 8 30 30 31 3 3 3 14 14 15 13 13 13 33 33 34 13 13 13 36 36 37 13 13 13 39 39 40 1 2 3 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 8 13 42 6 9 10 9 10 10 7 17 18 17 18 18 8 19 20 19 20 20 7 11 12 11 12 12 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 15 16 15 16 16 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 107.5702 108.861 108.3895 101.3546 101.2498 110.4707 108.9193 113.3746 110.6335 111.6599 115.7062 106.711 107.169 110.9843 109.0441 106.8063 113.7732 110.9254 109.992 108.1544 107.0994 106.5755 109.4354 101.0626 109.4763 113.0801 111.1654 112.1136 110.3022 109.7092 111.4352 108.6067 108.3069 108.4094 110.3712 110.5036 110.324 108.3754 108.5504 108.6554 110.1345 109.5247 111.7395 108.4145 108.2347 108.717 110.4938 110.9637 109.518 108.6644 108.2816 108.859 110.4173 99.6162 110.958 111.1632 112.4103 111.5984 110.1554 109.9553 112.0475 108.525 108.4536 107.6021 110.9155 110.7882 109.1643 108.7608 108.6381 108.5144 111.1187 109.8325 110.5201 108.0558 108.7027 108.5355 -DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 3 3 3 8 4 4 4 1 1 1 1 1 1 9 9 9 10 10 10 1 1 1 6 6 6 10 10 10 1 1 1 6 6 6 9 9 9 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 11 11 11 3 3 3 15 15 15 16 16 16 3 3 3 14 14 14 16 16 16 3 3 3 14 14 14 15 15 1 1 1 1 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 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 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 3 5 5 5 4 8 8 8 13 13 13 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 13 6 9 10 42 7 11 12 14 15 16 7 17 18 7 17 18 7 17 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 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-173.8755 -54.1516 -57.578 61.9277 -178.3484 176.7412 -63.753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:14,15,16,11,12,9,10,7,6,13,8,5,4,2,3,1/E:(1,2,3)(4,5)(6,7)/rA:42OOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s5;s6;s2s7;s5;s5;s8;s8;s3;s13;s13;s13;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.566288 0.000000 1.455678 6.018442 0.000000 4.229995 1.451095 5.641111 0.000000 1.429133 4.356886 2.288747 4.489479 0.000000 2.412275 2.943401 3.674031 3.408177 1.544110 0.000000 2.939133 2.412301 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0.000000 2.478690 4.881186 2.907433 4.858558 1.542141 2.547847 3.971490 5.038957 2.550959 0.000000 4.901574 2.355429 6.451350 3.742766 4.662782 3.152488 2.584065 1.542614 5.514988 5.543024 0.000000 4.775179 2.488228 6.146221 2.948835 5.018261 3.948304 2.552057 1.538831 5.474198 6.353241 2.556341 0.000000 2.474593 5.168409 1.500647 3.902520 3.742679 4.813238 5.059043 5.755648 4.059609 4.371018 7.064202 6.288089 0.000000 2.988832 4.852672 2.499941 3.564348 4.443051 5.224429 5.485978 5.802536 5.167265 4.924379 7.023793 6.353671 1.543331 0.000000 3.745414 6.693455 2.328486 5.448332 4.751947 6.045614 6.420075 7.245663 4.807931 5.083073 8.529590 7.779792 1.547304 2.549564 0.000000 2.918629 5.055939 2.506708 3.692389 4.074849 4.908465 4.687509 5.371053 4.049236 5.122935 6.833759 5.557660 1.541645 2.563721 2.554787 0.000000 3.330592 3.783898 4.586339 4.409692 2.153121 1.106308 2.206185 3.230385 2.874368 2.714703 3.345994 4.572448 5.764157 6.247929 6.885815 5.882255 0.000000 2.524467 2.410823 3.971092 3.057381 2.160271 1.107748 2.182328 2.584975 3.511722 2.729387 2.922154 4.074178 4.936750 5.021076 6.229910 5.226876 1.777556 0.000000 3.862093 3.444008 5.187863 3.917893 3.254301 2.205192 1.105982 2.170723 3.336874 4.540171 2.819205 2.822281 5.916986 6.490300 7.192946 5.416457 2.367302 3.007647 0.000000 2.579958 2.812706 3.833896 2.586391 2.648209 2.192813 1.105370 2.156334 2.863435 4.157079 3.506124 2.664014 4.291826 4.854829 5.644965 3.703114 3.017371 2.838288 1.772726 0.000000 2.793044 5.794793 2.565207 5.276754 2.183759 3.537881 4.124475 5.565069 1.102323 2.777773 6.538178 6.376029 3.704696 4.987144 4.119724 3.857550 3.862113 4.328711 4.407338 3.715570 0.000000 3.456248 5.592133 3.922135 5.527905 2.178492 2.860534 3.473949 5.004326 1.105423 2.817262 5.665045 5.917832 5.146256 6.228561 5.816401 5.137411 2.707508 3.857098 3.395559 3.486068 1.792951 0.000000 2.741300 4.815920 3.264876 4.404919 2.198608 2.839097 2.772258 4.252509 1.103013 3.516365 5.330493 4.836644 4.077710 5.217468 4.947273 3.651106 3.267251 3.819768 2.887786 2.247076 1.787620 1.791289 0.000000 2.743824 5.657441 2.534236 5.383585 2.185747 3.506426 4.800065 5.910060 2.807712 1.102529 6.551128 7.132292 4.008681 4.685519 4.409001 4.950204 3.757271 3.704344 5.385919 4.779834 2.581722 3.195282 3.807829 0.000000 2.715707 4.564512 3.300047 4.681315 2.188490 2.736721 4.215140 4.979674 3.510044 1.103940 5.334316 6.389203 4.630860 4.833453 5.442103 5.517707 2.974641 2.454302 4.919736 4.519336 3.795820 3.818862 4.361482 1.789310 0.000000 3.445602 5.516264 3.906812 5.693997 2.187272 2.859408 4.309145 5.451945 2.800635 1.105364 5.742476 6.797689 5.390232 6.020574 6.027150 6.036085 2.574648 3.182639 4.644231 4.658076 3.116069 2.614684 3.826401 1.792436 1.794763 0.000000 5.600410 2.529911 7.137759 3.985045 5.556803 4.098309 3.530768 2.184108 6.503523 6.380818 1.103814 2.820249 7.616769 7.375348 9.123256 7.397610 4.367258 3.669705 3.848654 4.324898 7.490935 6.721986 6.299285 7.367406 6.037368 6.650650 0.000000 5.591904 3.345033 7.119637 4.605122 5.160659 3.639530 2.901340 2.177086 5.768260 6.091767 1.104886 2.781290 7.776197 7.888181 9.209374 7.415058 3.594774 3.679212 2.696032 3.843421 6.845525 5.756481 5.504028 7.118310 6.022829 6.137903 1.791560 0.000000 4.711595 2.644638 6.237261 4.046963 4.295355 2.777464 2.798464 2.203988 5.305297 4.904932 1.103259 3.522322 7.031577 6.983467 8.432119 7.024328 2.782774 2.364703 3.106557 3.823285 6.304882 5.372090 5.345018 5.961595 4.593594 5.017912 1.788213 1.794514 0.000000 5.605653 2.770389 6.991983 3.411359 5.927646 4.775424 3.513391 2.185392 6.511757 7.173361 2.721633 1.103864 7.054559 6.919680 8.576757 6.371856 5.367647 4.703913 3.795889 3.713298 7.411115 6.950194 5.918709 7.981408 7.078353 7.630912 2.537587 2.983219 3.766995 0.000000 5.344420 3.458312 6.680191 3.914421 5.357623 4.275328 2.770489 2.192899 5.554666 6.738794 2.925973 1.105921 6.901201 7.160602 8.328421 6.051086 4.709967 4.621372 2.593043 2.917536 6.501875 5.848612 4.823247 7.534853 6.909387 7.047705 3.346221 2.718514 3.904756 1.795254 0.000000 4.469105 2.692136 5.677279 2.533305 4.977008 4.207448 2.831857 2.172553 5.344273 6.388139 3.494503 1.103374 5.593448 5.674042 7.063090 4.717686 5.002256 4.374782 3.266746 2.496084 6.114932 5.955219 4.612145 7.029503 6.479355 6.962624 3.750143 3.829337 4.347090 1.788876 1.797043 0.000000 3.291289 5.274424 2.679049 4.191110 4.604906 5.457419 5.990446 6.322030 5.481514 4.732997 7.389499 7.063425 2.185073 1.103903 2.791436 3.514827 6.401820 5.128845 7.014796 5.506693 5.240573 6.475200 5.737809 4.395470 4.495342 5.831944 7.731589 8.304100 7.193760 7.601498 7.895605 6.495863 0.000000 4.019568 5.591529 3.450910 4.202461 5.486968 6.237811 6.347208 6.563200 6.095084 6.015045 7.840408 6.921294 2.183770 1.105585 2.796430 2.860643 7.284509 6.043068 7.334038 5.629245 5.858197 7.180654 6.037788 5.726513 5.934628 7.107493 8.113934 8.702157 7.891504 7.417850 7.741406 6.129314 1.793446 0.000000 2.745294 3.854921 2.867342 2.568131 4.232045 4.694426 4.821620 4.910816 5.127734 4.870762 6.107987 5.446887 2.208476 1.103264 3.522716 2.799808 5.764739 4.378018 5.875770 4.274078 5.184252 6.157338 5.094624 4.880551 4.666947 5.947075 6.376080 7.011919 6.131279 5.929384 6.330422 4.814666 1.790757 1.782478 0.000000 4.005878 7.148262 2.572192 5.966002 4.737230 6.126949 6.481880 7.492857 4.449900 5.102976 8.781523 8.002941 2.198055 3.513225 1.103651 2.780755 6.866166 6.491022 7.117531 5.679792 3.606898 5.382557 4.577316 4.373575 5.665947 5.917122 9.475517 9.354508 8.687733 8.889889 8.418502 7.308006 3.797692 3.815318 4.376815 0.000000 4.022334 7.037171 2.545401 5.904370 4.937776 6.284146 6.889239 7.700933 5.173027 4.932926 8.869062 8.398505 2.196507 2.786613 1.103738 3.514824 7.062882 6.354039 7.702453 6.243788 4.447165 6.109635 5.519386 4.130831 5.180237 5.873589 9.448765 9.604074 8.644710 9.164679 8.997326 7.764083 2.573350 3.127853 3.811092 1.794390 0.000000 4.609225 7.258659 3.321274 5.895260 5.733922 6.938964 7.164209 7.870333 5.772674 6.146142 9.219807 8.248001 2.176153 2.799977 1.104351 2.825297 7.835789 7.087148 7.951787 6.312570 5.113277 6.805178 5.780437 5.500776 6.450085 7.110593 9.740673 9.916993 9.206792 8.986380 8.825215 7.429720 3.159731 2.592464 3.811482 1.793510 1.792190 0.000000 2.615818 4.091892 2.829961 2.738850 3.778408 4.281486 3.832709 4.359099 3.921605 5.015122 5.855313 4.470482 2.195402 2.812278 3.518465 1.103355 5.304527 4.567787 4.601748 2.838204 4.036215 4.974123 3.392517 5.082020 5.327042 5.901493 6.380119 6.436074 6.140546 5.269291 5.009767 3.624448 3.800752 3.224869 2.597313 3.790020 4.363971 3.840782 0.000000 3.947332 5.730289 3.458527 4.265313 5.168618 5.939884 5.603728 6.122146 5.132548 6.184794 7.620652 6.110829 2.180483 2.827647 2.830003 1.105276 6.939459 6.196345 6.325426 4.587088 4.894388 6.210823 4.672222 5.963042 6.523110 7.121572 8.088843 8.214580 7.893017 6.829702 6.629159 5.156113 3.849123 2.679332 3.143284 3.156310 3.847179 2.651925 1.787452 0.000000 3.236389 5.640992 2.723019 4.419305 4.046296 4.999394 4.766966 5.697336 3.606067 5.129434 7.141511 5.867115 2.188631 3.520230 2.777745 1.104430 5.849584 5.526646 5.311582 3.752989 3.292235 4.629908 3.124232 4.904723 5.725888 5.912851 7.824626 7.590787 7.322862 6.789151 6.175993 5.080326 4.351126 3.863009 3.816623 2.546361 3.781280 3.158623 1.794060 1.793741 0.000000 1.771023 1.990822 3.003942 1.015900 2.880113 2.773050 2.700337 2.795584 3.902061 3.919126 4.027254 3.579139 3.178342 3.018895 4.703437 3.224142 3.873158 2.538216 3.787474 2.368052 4.403253 4.777080 3.769669 4.383392 3.797493 4.814007 4.462525 4.872837 4.104337 4.207815 4.411501 3.214871 3.548904 3.854578 2.179657 5.186584 5.088715 5.287061 2.434473 3.983411 3.891039 0.000000 0.7399256 0.3232762 0.2675169 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= 209 209 209 209 209 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 54370 LenC2= 10220 LenP2D= 32694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.95D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 210 210 210 210 210 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -772.151633049263 -772.307028064420 -0.155395015157 -772.594741389180 -0.287713324759 -772.591776168202 0.002965220978 -772.602266345418 -0.010490177216 -772.602759661732 -0.000493316315 -772.602775016285 -0.000015354552 -772.602894916229 -0.000119899944 -772.602895115239 -0.000000199010 -772.602895225812 -0.000000110574 -772.602895257600 -0.000000031787 -772.602895268785 -0.000000011185 -772.602895269086 -0.000000000301 -772.602895269120 -0.000000000034 -772.602895269087 0.000000000033 -772.602895269 15 7.699899826821e+02 -4.376405060570e+03 1.548366040088e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882457. IVT= 156434 IEndB= 156434 NGot= 2818572288 MDV= 2563521524 LenX= 2563521524 LenY= 2563476139 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.07710190e-01 5.49108604e-01 3.35968437e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.037398734 -0.035849876 -0.006868227 -0.035642269 0.023430074 -0.029571887 0.033607846 0.039719151 0.006570573 0.007695212 -0.037754996 -0.002301278 -0.003003265 0.034590977 -0.001367789 0.002693403 -0.013387647 0.003794297 0.006279853 0.003433388 0.009446177 0.005633887 0.016512403 0.035941557 -0.002611314 0.007137022 0.009787127 -0.000168460 0.009211256 -0.008412091 -0.010982545 -0.002512068 -0.013707902 0.001344093 -0.003477089 0.009432447 0.006818123 -0.037615919 -0.000485308 0.001445965 -0.009554462 -0.010323986 0.001000595 0.014666496 0.000742917 -0.001412853 -0.010131302 0.009183524 0.000714494 0.006086575 -0.000402291 -0.000669996 -0.000631351 -0.008252712 -0.001261285 0.002455208 0.005864676 0.001262104 -0.004870589 0.000364978 0.004173925 0.000065121 -0.002756948 -0.005271872 0.004810501 0.000269229 -0.003465883 -0.003905033 0.003974213 0.003263726 -0.000467713 0.003749954 -0.002491730 -0.003676429 -0.005052101 -0.004875943 0.004946156 -0.000965272 -0.005959519 -0.002092061 0.001064553 0.003266707 0.000295393 0.004658932 0.003959928 0.004609328 -0.003610106 -0.005483432 0.001108895 -0.002857745 -0.001253829 0.003659993 0.005656624 0.004620522 -0.002873859 -0.001375754 0.003611944 0.004247558 -0.003629880 0.004758276 -0.004759841 0.000067691 -0.004456465 -0.000255370 0.002333849 0.000551460 0.001526384 0.006538464 0.002248990 0.002179131 -0.006054826 -0.000417055 -0.005427852 -0.000258339 -0.003867842 0.000030274 -0.003286064 0.004612192 -0.004896627 0.000701578 0.002622407 0.003791357 0.004820816 0.024508639 -0.004372559 -0.013423675 0.039719151 0.011754992 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -772.641535866327 -772.641573275829 -0.000037409502 -772.641573139655 0.000000136174 -772.641573594840 -0.000000455185 -772.641573645361 -0.000000050521 -772.641573669608 -0.000000024248 -772.641573669999 -0.000000000390 -772.641573670140 -0.000000000141 -772.641573670182 -0.000000000042 -772.641573670 9 7.687405620748e+02 -4.411058695755e+03 1.566632565354e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882457. IVT= 156434 IEndB= 156434 NGot= 2818572288 MDV= 2563521524 LenX= 2563521524 LenY= 2563476139 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13268 0.85901 0.96838 0.95880 0.81103 1.09440 1.38894 0.24576 0.33705 0.49918 1.13281 0.85882 0.98675 0.95056 0.94832 1.22706 1.08668 0.27503 0.39085 0.35532 1.13279 0.85884 0.98509 0.95007 0.77221 1.08626 1.40617 0.20219 0.31346 0.48915 1.13267 0.85903 0.97608 0.95771 0.86201 1.10632 1.34558 0.20744 0.42004 0.53484 1.17459 0.81387 0.75537 0.46126 0.86368 0.70885 0.89485 -0.01222 -0.03907 0.00113 1.17428 0.81412 0.72062 0.66631 0.84224 0.90800 0.91514 0.08249 0.17506 0.17800 1.17428 0.81416 0.72092 0.64955 0.90024 0.88298 0.88381 0.15182 0.14516 0.16059 1.17458 0.81387 0.75286 0.45849 0.84483 0.84727 0.78032 -0.01669 0.00942 -0.00452 1.17422 0.81429 0.72541 0.69504 0.93233 0.91757 0.87025 0.22272 0.21759 0.14757 1.17423 0.81426 0.72595 0.69813 0.93082 0.89466 0.89276 0.23046 0.17737 0.17914 1.17423 0.81427 0.72528 0.70528 0.88242 0.91763 0.91744 0.17303 0.22225 0.20704 1.17423 0.81427 0.72580 0.69794 0.92930 0.89519 0.89298 0.24331 0.17393 0.17651 1.17458 0.81396 0.75825 0.43213 0.85727 0.71766 0.89769 0.00013 -0.00136 0.03514 1.17423 0.81429 0.72516 0.69747 0.93449 0.90203 0.88066 0.22962 0.17658 0.15530 1.17424 0.81425 0.72658 0.70365 0.85040 0.92604 0.93518 0.12840 0.21564 0.23347 1.17424 0.81430 0.72560 0.69435 0.92846 0.91450 0.87296 0.21951 0.19678 0.14991 0.51253 0.27155 0.50785 0.24724 0.51409 0.27258 0.51132 0.25426 0.50813 0.25237 0.50903 0.28533 0.51195 0.25769 0.50819 0.24869 0.50960 0.26342 0.50903 0.28982 0.50795 0.25237 0.50808 0.28433 0.51221 0.24612 0.50956 0.26801 0.50944 0.29340 0.50660 0.24507 0.50896 0.26497 0.50841 0.28870 0.50981 0.24368 0.50941 0.26215 0.50877 0.25778 0.50742 0.28108 0.50875 0.24925 0.50851 0.28316 0.50989 0.27253 0.46544 0.14476 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.295230 -0.212215 -0.196242 -0.401712 0.377673 -0.476251 -0.483523 0.339564 -0.717008 -0.717788 -0.738853 -0.723458 0.314544 -0.689821 -0.707850 -0.690599 0.215911 0.244910 0.213329 0.234422 0.239509 0.205646 0.230363 0.243119 0.226982 0.201156 0.239673 0.207584 0.241677 0.222436 0.197153 0.248325 0.226069 0.202893 0.246512 0.228438 0.233451 0.211501 0.241997 0.208336 0.217582 0.389795 0.00000 4.26179414e-01 9.51375938e-01 8.36334118e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0832 2.4182 2.1257 3.3970 -91.5416 -99.9929 -101.9272 -9.2231 -3.0866 -2.1753 6.2790 -2.1723 -4.1066 -9.2231 -3.0866 -2.1753 -22.2737 8.7123 -5.1278 4.4227 -13.5344 7.0543 -4.7704 1.3601 3.1365 4.3398 -3708.2053 -1503.9932 -641.0158 54.6934 51.6821 58.7213 -1.9349 56.3126 0.9318 -876.4673 -750.3622 -372.5651 2.6308 17.6603 23.7410 0 -772.6415737 8.299E-9 2.623E-5 4.6682473,-1.6150614,-3.0531859,-6.8571707,-2.2948391,-1.617283 C01 [X(C12H26O4)] 0.4261794 0.9513759 0.8363341 @ 0.000127162 0.000002534 0.000000272 0.000004361 0.000008889 0.000006110 -0.000148872 0.000013444 -0.000051930 0.000005068 0.000016106 0.000056808 -0.000029414 0.000007963 0.000042365 0.000015608 -0.000034045 -0.000006641 0.000019163 -0.000014031 -0.000030115 0.000006430 -0.000013213 -0.000006398 -0.000015324 0.000018599 -0.000007135 0.000000194 0.000004803 -0.000026065 -0.000018681 -0.000022851 -0.000008327 0.000013346 -0.000010469 0.000013179 0.000053123 -0.000121693 0.000029011 0.000005306 0.000023461 0.000001527 0.000001998 0.000011701 0.000001124 0.000016426 0.000045265 -0.000005512 -0.000026894 0.000025880 0.000000740 0.000004355 0.000019747 0.000021898 0.000003353 0.000009658 0.000000044 -0.000007477 0.000001158 -0.000008943 0.000003748 0.000005888 -0.000021438 0.000010513 0.000000771 -0.000007493 0.000011407 0.000021939 -0.000007301 -0.000012828 -0.000007344 -0.000012485 -0.000000296 -0.000005370 -0.000005399 -0.000006417 -0.000004987 -0.000010411 0.000011383 0.000007846 0.000026403 -0.000007969 0.000013886 0.000012509 0.000005552 -0.000003948 0.000011877 0.000008405 0.000005379 0.000016111 -0.000000585 0.000014697 0.000007271 -0.000009091 0.000010045 0.000009193 -0.000010895 -0.000014484 0.000006607 -0.000008850 0.000003131 0.000017264 0.000002423 0.000005356 0.000003592 0.000004624 -0.000008267 -0.000012613 -0.000009469 -0.000009065 -0.000002283 0.000023580 -0.000005786 -0.000004909 -0.000003985 0.000004150 -0.000019200 0.000001873 0.000000747 -0.000002583 -0.000002157 -0.000006142 -0.000006557 -0.000040197 -0.000021349 -0.000020164 208.12599999999992 AuxInfo=1/0/N:14,15,16,11,12,9,10,7,6,13,8,5,4,2,3,1/E:(1,2,3)(4,5)(6,7)/rA:42OOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s5;s6;s2s7;s5;s5;s8;s8;s3;s13;s13;s13;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000141046 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C12H26O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:14,15,16,11,12,9,10,7,6,13,8,5,4,2,3,1/E:(1,2,3)(4,5)(6,7)/rA:42OOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s5;s6;s2s7;s5;s5;s8;s8;s3;s13;s13;s13;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18252.inp" -scrdir="/scratch/" chk=000141046-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 000141046 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000221 0.000061 0.077480 0.026621 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.571835e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1303.0440016340 212 488 212 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:14,15,16,11,12,9,10,7,6,13,8,5,4,2,3,1/E:(1,2,3)(4,5)(6,7)/rA:42OOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s5;s6;s2s7;s5;s5;s8;s8;s3;s13;s13;s13;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.425170 0.000000 1.550389 4.872503 0.000000 2.765791 1.523743 3.956099 0.000000 1.503909 3.917871 2.464380 3.765315 0.000000 2.365759 2.932447 3.768853 3.351825 1.556243 0.000000 2.948041 2.500689 4.382024 2.882825 2.632769 1.553252 0.000000 3.808155 1.508442 5.316872 2.466427 3.863867 2.603248 1.554766 0.000000 2.501533 5.006922 2.906997 4.700788 1.541057 2.588383 3.118439 4.611943 0.000000 2.478690 4.881186 2.907433 4.858558 1.542141 2.547847 3.971490 5.038957 2.550958 0.000000 4.901575 2.355429 6.451350 3.742766 4.662782 3.152488 2.584064 1.542614 5.514987 5.543024 0.000000 4.775180 2.488228 6.146221 2.948835 5.018261 3.948304 2.552057 1.538831 5.474198 6.353241 2.556341 0.000000 2.474593 5.168408 1.500647 3.902520 3.742678 4.813237 5.059043 5.755647 4.059609 4.371018 7.064202 6.288089 0.000000 2.988831 4.852672 2.499941 3.564348 4.443051 5.224429 5.485978 5.802536 5.167266 4.924379 7.023793 6.353671 1.543331 0.000000 3.745414 6.693456 2.328486 5.448332 4.751947 6.045614 6.420075 7.245663 4.807932 5.083073 8.529590 7.779792 1.547304 2.549565 0.000000 2.918629 5.055939 2.506708 3.692389 4.074849 4.908465 4.687509 5.371052 4.049236 5.122935 6.833759 5.557660 1.541644 2.563720 2.554787 0.000000 3.330593 3.783898 4.586339 4.409692 2.153122 1.106309 2.206185 3.230385 2.874368 2.714703 3.345994 4.572449 5.764157 6.247929 6.885816 5.882255 0.000000 2.524468 2.410823 3.971092 3.057381 2.160272 1.107748 2.182328 2.584975 3.511722 2.729387 2.922153 4.074178 4.936750 5.021076 6.229911 5.226876 1.777555 0.000000 3.862094 3.444008 5.187863 3.917893 3.254301 2.205192 1.105982 2.170723 3.336874 4.540171 2.819205 2.822282 5.916986 6.490300 7.192946 5.416457 2.367302 3.007646 0.000000 2.579960 2.812705 3.833897 2.586391 2.648210 2.192813 1.105370 2.156333 2.863436 4.157080 3.506124 2.664014 4.291826 4.854829 5.644966 3.703115 3.017371 2.838288 1.772726 0.000000 2.793045 5.794794 2.565208 5.276754 2.183759 3.537881 4.124476 5.565069 1.102324 2.777773 6.538178 6.376029 3.704696 4.987144 4.119724 3.857550 3.862113 4.328712 4.407338 3.715570 0.000000 3.456248 5.592133 3.922135 5.527906 2.178492 2.860534 3.473950 5.004326 1.105423 2.817262 5.665045 5.917833 5.146256 6.228561 5.816402 5.137411 2.707509 3.857098 3.395559 3.486069 1.792951 0.000000 2.741300 4.815919 3.264876 4.404919 2.198607 2.839097 2.772258 4.252509 1.103013 3.516365 5.330492 4.836644 4.077710 5.217469 4.947274 3.651106 3.267251 3.819768 2.887786 2.247077 1.787620 1.791289 0.000000 2.743823 5.657440 2.534236 5.383585 2.185747 3.506425 4.800064 5.910059 2.807712 1.102528 6.551127 7.132292 4.008681 4.685519 4.409001 4.950204 3.757270 3.704344 5.385918 4.779834 2.581723 3.195282 3.807828 0.000000 2.715707 4.564513 3.300047 4.681315 2.188490 2.736721 4.215140 4.979674 3.510044 1.103940 5.334316 6.389204 4.630860 4.833453 5.442103 5.517707 2.974641 2.454302 4.919735 4.519336 3.795821 3.818862 4.361482 1.789309 0.000000 3.445602 5.516264 3.906813 5.693997 2.187272 2.859408 4.309145 5.451945 2.800635 1.105364 5.742476 6.797689 5.390232 6.020574 6.027150 6.036084 2.574648 3.182639 4.644230 4.658076 3.116070 2.614684 3.826400 1.792436 1.794763 0.000000 5.600411 2.529912 7.137759 3.985045 5.556804 4.098309 3.530768 2.184109 6.503523 6.380819 1.103815 2.820249 7.616769 7.375349 9.123257 7.397610 4.367258 3.669705 3.848655 4.324898 7.490935 6.721987 6.299285 7.367406 6.037369 6.650650 0.000000 5.591904 3.345033 7.119637 4.605122 5.160659 3.639530 2.901340 2.177087 5.768260 6.091767 1.104886 2.781290 7.776196 7.888181 9.209374 7.415058 3.594773 3.679211 2.696032 3.843421 6.845525 5.756481 5.504027 7.118310 6.022829 6.137902 1.791560 0.000000 4.711595 2.644639 6.237261 4.046963 4.295356 2.777465 2.798464 2.203989 5.305297 4.904933 1.103259 3.522322 7.031578 6.983468 8.432120 7.024328 2.782774 2.364703 3.106557 3.823285 6.304883 5.372091 5.345018 5.961595 4.593594 5.017912 1.788213 1.794513 0.000000 5.605654 2.770389 6.991984 3.411359 5.927646 4.775424 3.513390 2.185392 6.511757 7.173361 2.721633 1.103864 7.054559 6.919680 8.576758 6.371856 5.367647 4.703913 3.795889 3.713298 7.411116 6.950194 5.918709 7.981408 7.078353 7.630912 2.537587 2.983219 3.766994 0.000000 5.344421 3.458313 6.680191 3.914422 5.357624 4.275329 2.770490 2.192899 5.554667 6.738794 2.925974 1.105921 6.901201 7.160602 8.328422 6.051087 4.709968 4.621372 2.593044 2.917536 6.501875 5.848613 4.823247 7.534854 6.909388 7.047705 3.346221 2.718515 3.904756 1.795253 0.000000 4.469106 2.692135 5.677279 2.533306 4.977009 4.207448 2.831857 2.172553 5.344274 6.388139 3.494503 1.103374 5.593448 5.674042 7.063091 4.717686 5.002256 4.374782 3.266747 2.496083 6.114932 5.955220 4.612145 7.029503 6.479355 6.962624 3.750144 3.829337 4.347090 1.788876 1.797043 0.000000 3.291289 5.274425 2.679049 4.191111 4.604907 5.457419 5.990446 6.322031 5.481514 4.732997 7.389499 7.063425 2.185074 1.103904 2.791436 3.514827 6.401821 5.128846 7.014796 5.506693 5.240574 6.475201 5.737809 4.395470 4.495342 5.831944 7.731590 8.304101 7.193761 7.601499 7.895606 6.495864 0.000000 4.019567 5.591528 3.450910 4.202461 5.486967 6.237810 6.347208 6.563200 6.095084 6.015045 7.840407 6.921294 2.183770 1.105584 2.796430 2.860643 7.284509 6.043068 7.334037 5.629245 5.858197 7.180654 6.037788 5.726513 5.934628 7.107492 8.113934 8.702156 7.891504 7.417851 7.741406 6.129314 1.793445 0.000000 2.745294 3.854922 2.867341 2.568131 4.232044 4.694425 4.821620 4.910816 5.127734 4.870761 6.107987 5.446887 2.208475 1.103264 3.522716 2.799808 5.764738 4.378018 5.875770 4.274078 5.184252 6.157338 5.094623 4.880551 4.666947 5.947074 6.376081 7.011919 6.131280 5.929385 6.330423 4.814666 1.790757 1.782478 0.000000 4.005877 7.148261 2.572192 5.966002 4.737230 6.126949 6.481880 7.492857 4.449901 5.102976 8.781522 8.002940 2.198054 3.513224 1.103650 2.780754 6.866166 6.491022 7.117530 5.679792 3.606898 5.382557 4.577316 4.373575 5.665947 5.917122 9.475517 9.354507 8.687733 8.889889 8.418502 7.308006 3.797692 3.815318 4.376814 0.000000 4.022334 7.037171 2.545401 5.904370 4.937776 6.284146 6.889240 7.700933 5.173027 4.932926 8.869063 8.398505 2.196508 2.786614 1.103738 3.514824 7.062882 6.354040 7.702453 6.243789 4.447165 6.109635 5.519387 4.130832 5.180238 5.873589 9.448765 9.604074 8.644710 9.164680 8.997327 7.764083 2.573350 3.127853 3.811092 1.794389 0.000000 4.609224 7.258659 3.321273 5.895260 5.733922 6.938964 7.164210 7.870333 5.772675 6.146142 9.219807 8.248001 2.176153 2.799977 1.104351 2.825297 7.835789 7.087149 7.951787 6.312571 5.113277 6.805178 5.780438 5.500775 6.450085 7.110593 9.740673 9.916993 9.206793 8.986381 8.825216 7.429721 3.159731 2.592464 3.811482 1.793510 1.792189 0.000000 2.615817 4.091891 2.829961 2.738850 3.778407 4.281486 3.832708 4.359099 3.921605 5.015122 5.855313 4.470482 2.195402 2.812277 3.518466 1.103355 5.304526 4.567786 4.601748 2.838203 4.036214 4.974123 3.392517 5.082019 5.327041 5.901492 6.380119 6.436074 6.140546 5.269291 5.009768 3.624448 3.800752 3.224869 2.597313 3.790020 4.363971 3.840782 0.000000 3.947332 5.730289 3.458527 4.265314 5.168618 5.939884 5.603728 6.122146 5.132548 6.184794 7.620652 6.110830 2.180483 2.827647 2.830003 1.105276 6.939459 6.196345 6.325426 4.587088 4.894388 6.210823 4.672223 5.963041 6.523111 7.121572 8.088844 8.214581 7.893018 6.829703 6.629160 5.156114 3.849124 2.679332 3.143285 3.156310 3.847179 2.651925 1.787452 0.000000 3.236389 5.640992 2.723019 4.419305 4.046295 4.999393 4.766966 5.697335 3.606067 5.129433 7.141510 5.867114 2.188631 3.520230 2.777746 1.104431 5.849583 5.526645 5.311582 3.752989 3.292234 4.629908 3.124232 4.904723 5.725888 5.912851 7.824626 7.590787 7.322862 6.789151 6.175993 5.080326 4.351127 3.863009 3.816623 2.546361 3.781280 3.158623 1.794060 1.793740 0.000000 1.771023 1.990822 3.003942 1.015900 2.880114 2.773050 2.700337 2.795584 3.902061 3.919127 4.027254 3.579139 3.178342 3.018895 4.703437 3.224141 3.873158 2.538216 3.787474 2.368052 4.403253 4.777081 3.769668 4.383392 3.797493 4.814007 4.462526 4.872837 4.104338 4.207815 4.411501 3.214871 3.548904 3.854578 2.179657 5.186583 5.088715 5.287061 2.434472 3.983410 3.891038 0.000000 C12H26O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:14,15,16,11,12,9,10,7,6,13,8,5,4,2,3,1/E:(1,2,3)(4,5)(6,7)/rA:42OOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s5;s6;s2s7;s5;s5;s8;s8;s3;s13;s13;s13;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7399256 0.3232762 0.2675169 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= 11026 NPrTT= 54370 LenC2= 10220 LenP2D= 32694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.95D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 208 208 208 208 208 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -772.225404341496 -772.364670090597 -0.139265749101 -772.617519573959 -0.252849483361 -772.610804138784 0.006715435175 -772.639571303428 -0.028767164644 -772.641274000182 -0.001702696754 -772.641313574165 -0.000039573983 -772.641329362108 -0.000015787944 -772.641487002171 -0.000157640062 -772.641486877485 0.000000124686 -772.641487393191 -0.000000515706 -772.641487402827 -0.000000009636 -772.641487468659 -0.000000065832 -772.641487470412 -0.000000001754 -772.641487470524 -0.000000000111 -772.641487470603 -0.000000000080 -772.641487470606 -0.000000000003 -772.641487471 17 7.687409862995e+02 -4.411059228131e+03 1.566632752727e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882817. IVT= 156794 IEndB= 156794 NGot= 2818572288 MDV= 2563521164 LenX= 2563521164 LenY= 2563475779 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259738146. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 9.56D-15 1.00D-09 XBig12= 1.97D+02 4.18D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 9.56D-15 1.00D-09 XBig12= 6.40D+01 1.39D+00. 126 vectors produced by pass 2 Test12= 9.56D-15 1.00D-09 XBig12= 1.24D-01 3.15D-02. 126 vectors produced by pass 3 Test12= 9.56D-15 1.00D-09 XBig12= 2.56D-05 3.82D-04. 51 vectors produced by pass 4 Test12= 9.56D-15 1.00D-09 XBig12= 1.50D-09 2.60D-06. 3 vectors produced by pass 5 Test12= 9.56D-15 1.00D-09 XBig12= 5.55D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 558 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.009 -8.024 150.547 -0.266 -1.508 127.667 288.600 -18.090 240.925 5.204 1.917 210.263 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2432.600S 2017-07-15T00:08:50.000+02:00 -18.80728 -18.80261 -18.79164 -18.77681 -9.96676 -9.96432 -9.95325 -9.89985 -9.89410 -9.89269 -9.88620 -9.88560 -9.88378 -9.88334 -9.88075 -9.87527 -0.98287 -0.97174 -0.84814 -0.81139 -0.73001 -0.70384 -0.69536 -0.65408 -0.62652 -0.62457 -0.62065 -0.61987 -0.57684 -0.50856 -0.49289 -0.48454 -0.44755 -0.43517 -0.42401 -0.40856 -0.40798 -0.40210 -0.39140 -0.38882 -0.38182 -0.37113 -0.36250 -0.35970 -0.35102 -0.34337 -0.34222 -0.33897 -0.32853 -0.32313 -0.32194 -0.32050 -0.31555 -0.31354 -0.30927 -0.30381 -0.30172 -0.29203 -0.28798 -0.27769 -0.27301 -0.25814 -0.21068 -0.20098 -0.18880 -0.07088 -0.04149 0.06463 0.07632 0.08433 0.08509 0.09255 0.09522 0.10278 0.11136 0.11643 0.12245 0.12451 0.12765 0.12966 0.13283 0.14027 0.14538 0.14998 0.15493 0.16035 0.16804 0.16889 0.17009 0.17391 0.17851 0.18271 0.18934 0.19233 0.19634 0.20237 0.20582 0.20728 0.20939 0.21454 0.21806 0.22726 0.23857 0.24659 0.25534 0.26392 0.26691 0.27354 0.28014 0.28191 0.28979 0.29916 0.30491 0.30877 0.32415 0.32511 0.32818 0.33433 0.36197 0.36867 0.37147 0.37633 0.37803 0.38280 0.38846 0.39779 0.40201 0.41156 0.42768 0.44069 0.45878 0.46219 0.46439 0.49641 0.50569 0.51383 0.52395 0.53012 0.55809 0.57091 0.60761 0.64402 0.66004 0.70131 0.72708 0.75792 0.78370 0.80509 0.82373 0.83144 0.84485 0.86110 0.87845 0.89161 0.91229 0.93661 0.95238 0.96143 0.96599 0.98016 0.99193 1.02486 1.02754 1.03650 1.04964 1.06444 1.07261 1.08147 1.09526 1.10035 1.11422 1.13247 1.14158 1.14522 1.15161 1.15749 1.16320 1.16952 1.19293 1.21334 1.23808 1.25047 1.26371 1.26960 1.27538 1.28887 1.29311 1.31494 1.33148 1.34890 1.40223 1.45825 1.61300 1.66913 1.72232 1.83012 22.46069 22.47940 22.52305 22.62734 22.63147 22.63741 22.63828 22.64340 22.65261 22.65416 22.67022 22.68907 41.46560 41.49458 41.50995 41.53662 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.295267 -0.212252 -0.196297 -0.401726 0.377745 -0.476341 -0.483602 0.339866 -0.716899 -0.717626 -0.738830 -0.723638 0.314647 -0.689854 -0.707976 -0.690606 0.215929 0.244939 0.213355 0.234404 0.239457 0.205615 0.230302 0.243088 0.226952 0.201121 0.239656 0.207571 0.241674 0.222459 0.197164 0.248344 0.226072 0.202897 0.246518 0.228457 0.233479 0.211547 0.241972 0.208344 0.217572 0.389767 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 O O O O C C C C C C C C C C C C -0.295267 -0.212252 -0.196297 -0.011959 0.377745 -0.015472 -0.035843 0.339866 -0.041526 -0.046465 -0.049929 -0.055671 0.314647 -0.014367 -0.034493 -0.022717 0.00000 3.28988867e-01 9.74028435e-01 8.54054953e-01 1.90008743e+02 -8.02446637e+00 1.50547474e+02 -2.66132629e-01 -1.50819302e+00 1.27666748e+02 -16.8922 -11.0196 0.0009 0.0010 0.0011 6.9791 15.8586 35.8054 43.8600 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.5221 35.7066 43.8278 66.2061 96.2809 118.8662 129.0311 148.6815 153.5793 171.2069 181.0987 197.5883 202.9327 205.9103 210.9044 215.2927 218.7429 233.8969 252.7786 283.2480 306.5293 322.3230 328.3662 343.9370 352.7435 387.6206 400.7485 414.3204 435.7230 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