Gaussian 09 GINC-KIMIK2065 CBGUSER 000157862 EM64L-G09RevD.01 30-Aug-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 256.16879999999986 0 1 AuxInfo=1/0/N:15,12,16,17,18,19,9,10,6,7,13,8,20,11,14,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,13.3,15.3,19.1/rA:42OOO1OCCCCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;;s6s8;s7s8;s5;s11;s8;s2s3s11;s12;s13;s13;s16;s17;s4s18s19;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s12;s1;s15;s15;s15;s16;s17;s18;s19;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23049.inp" -scrdir="/scratch/" chk=000157862.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000157862 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 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 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 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 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 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 R42 R43 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 15 15 15 16 16 17 17 18 18 19 19 5 33 14 41 14 20 42 6 7 11 9 21 22 10 23 24 9 10 13 25 26 27 28 29 12 14 30 15 31 32 16 17 34 35 36 18 37 19 38 20 39 20 40 1.4306 0.9698 1.3584 0.981 1.2241 1.3609 0.9727 1.536 1.537 1.5297 1.5314 1.0963 1.0974 1.5309 1.097 1.0947 1.5376 1.5376 1.5179 1.0998 1.0977 1.0963 1.0963 1.0978 1.5356 1.519 1.0985 1.5236 1.0964 1.0931 1.3928 1.393 1.0943 1.0948 1.0948 1.3948 1.0866 1.3949 1.0863 1.395 1.0866 1.395 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 14 20 1 1 1 6 6 7 5 5 5 9 9 21 5 5 5 10 10 23 9 9 9 10 10 13 6 6 6 8 8 26 7 7 7 8 8 28 5 5 5 12 12 14 11 11 11 15 15 31 8 8 16 2 2 3 12 12 12 34 34 35 13 13 18 13 13 19 16 16 20 17 17 20 4 4 18 1 2 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 33 41 42 6 7 11 7 11 11 9 21 22 21 22 22 10 23 24 23 24 24 10 13 25 13 25 25 8 26 27 26 27 27 8 28 29 28 29 29 12 14 30 14 30 30 15 31 32 31 32 32 16 17 17 3 11 11 34 35 36 35 36 36 18 37 37 19 38 38 20 39 39 20 40 40 18 19 19 109.7326 111.8534 108.9006 107.966 109.0388 107.7555 110.8864 110.4086 110.6816 112.3321 111.1621 110.0355 106.9074 108.8894 107.3323 112.2799 110.4217 111.5113 109.3491 104.9477 108.1155 111.0089 111.8239 106.9567 111.8237 106.9583 107.9763 111.4575 108.7957 109.671 109.5892 111.3271 105.8159 111.4171 109.7472 108.8214 111.291 109.5814 105.8009 110.4382 108.2973 109.4008 111.8777 108.2662 108.5187 112.4806 111.0636 111.4699 108.5052 105.398 107.6425 119.8631 119.8599 120.277 122.8402 112.1826 124.9693 111.4885 111.0136 110.1404 108.3894 107.6825 107.996 119.8659 121.0087 119.1255 119.8611 121.3625 118.7764 120.0042 119.6679 120.3279 119.9985 119.2917 120.7098 119.9858 120.0208 119.9934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 41 41 42 42 1 1 1 7 7 7 11 11 11 1 1 1 6 6 6 11 11 11 1 1 1 6 6 6 7 7 7 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 10 10 10 13 13 13 25 25 25 9 9 9 13 13 13 25 25 25 9 9 10 10 25 25 5 5 5 14 14 14 30 30 30 5 5 12 12 30 30 11 11 11 31 31 31 32 32 32 8 8 17 17 8 8 16 16 13 13 37 37 13 13 38 38 16 16 39 39 17 17 40 40 1 1 1 2 2 4 4 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 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 14 14 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 7 11 3 11 18 19 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 12 14 30 12 14 30 12 14 30 8 26 27 8 26 27 8 26 27 8 28 29 8 28 29 8 28 29 6 26 27 6 26 27 6 26 27 7 28 29 7 28 29 7 28 29 16 17 16 17 16 17 15 31 32 15 31 32 15 31 32 2 3 2 3 2 3 34 35 36 34 35 36 34 35 36 18 37 18 37 19 38 19 38 20 39 20 39 20 40 20 40 4 19 4 19 4 18 4 18 -61.8579 58.6981 178.8833 -0.3239 -179.3501 -179.9924 -0.0158 65.8365 -53.91 -172.6741 -53.5558 -173.3023 67.9336 -176.6016 63.6519 -55.1122 -65.0907 172.5913 52.3677 53.6558 -68.6622 171.1142 176.5438 54.2259 -65.9977 -65.1355 57.6885 175.7953 177.1729 -60.003 58.1038 54.0079 176.8319 -65.0613 54.7113 175.6626 -69.0341 176.9045 -62.1442 53.159 -67.4309 53.5204 168.8236 -54.8969 68.8286 -175.83 68.0272 -168.2472 -52.9059 -176.1978 -52.4722 62.8691 -54.9378 -175.4242 67.8641 179.4174 58.931 -57.7807 61.4051 -59.0813 -175.793 55.0436 -67.8019 175.5311 -179.3115 57.8431 -58.824 -61.2983 175.8562 59.1892 -117.3935 62.6056 117.411 -62.5899 0.0078 -179.993 -177.0087 61.157 -58.8742 62.2822 -59.5521 -179.5833 -57.2531 -179.0875 60.8814 117.4982 -61.5034 -120.5562 60.4422 -1.1695 179.829 -63.6724 57.2863 176.8505 59.6035 -179.4377 -59.8735 174.6707 -64.3705 55.1937 -179.9902 -0.0015 0.0106 179.9993 179.9937 -0.0032 -0.0072 179.9959 -0.0114 179.9882 179.9996 -0.0007 0.0045 -179.9922 -179.9985 0.0048 179.9855 0.0088 -0.0142 -179.9909 -179.982 -0.0054 0.0146 179.9913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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= 13530 NPrTT= 68382 LenC2= 11640 LenP2D= 37296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.44D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00201 0.00341 0.00452 0.00493 0.00539 0.00595 0.00633 0.01441 0.01516 0.01771 0.02098 0.02104 0.02155 0.02157 0.02157 0.02162 0.02165 0.02173 0.02181 0.02209 0.02252 0.03519 0.03715 0.03831 0.03933 0.04104 0.04416 0.04608 0.04789 0.04815 0.04923 0.05025 0.05186 0.05244 0.05436 0.05495 0.05659 0.05946 0.06022 0.06674 0.07266 0.07937 0.08104 0.08236 0.08347 0.08504 0.08831 0.08990 0.09676 0.12162 0.12610 0.12776 0.14510 0.15564 0.15777 0.15954 0.15990 0.16001 0.16008 0.16063 0.16172 0.16440 0.17026 0.17975 0.18234 0.19413 0.20283 0.20791 0.22075 0.22310 0.23295 0.23859 0.24484 0.24553 0.25091 0.26283 0.26491 0.27503 0.28081 0.28543 0.28717 0.28784 0.30058 0.30572 0.30978 0.31854 0.33258 0.33499 0.33768 0.33903 0.33945 0.33965 0.34036 0.34100 0.34206 0.34261 0.34290 0.34333 0.34475 0.34499 0.34977 0.35188 0.35223 0.35247 0.35287 0.36059 0.37984 0.42243 0.42385 0.44262 0.46236 0.46540 0.46789 0.47186 0.50784 0.51671 0.52871 0.53793 0.86187 RFO step: Lambda=-2.62761706D-07. 1 2 3 0.00178805 0.00000154 0.00000000 0.00000098 0.00000032 0.00000032 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 R42 R43 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 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 2.79028 1.88714 2.63442 1.88499 2.38211 2.66330 1.86939 2.94189 2.92181 2.98545 2.91651 2.09411 2.09759 2.91976 2.09650 2.08663 2.93699 2.93626 2.88427 2.10157 2.09147 2.09151 2.08995 2.09172 2.94955 2.86867 2.08905 2.91661 2.08941 2.08813 2.68186 2.68188 2.08907 2.08961 2.08813 2.66551 2.07320 2.66651 2.07175 2.66845 2.06761 2.67573 2.07568 1.87653 1.90993 1.93069 1.92328 1.84276 1.92024 1.91859 1.91946 1.93832 1.95930 1.91479 1.89785 1.90947 1.91332 1.86678 1.95939 1.89673 1.90517 1.91895 1.90173 1.88019 1.90215 1.96105 1.87587 1.96016 1.87828 1.88253 1.94618 1.91879 1.89978 1.91899 1.90565 1.87282 1.95884 1.89351 1.91302 1.90739 1.91738 1.87149 1.97256 1.90746 1.89776 1.90603 1.90160 1.87599 1.98953 1.89200 1.87893 1.93032 1.90110 1.86748 2.11303 2.11586 2.05429 2.11240 1.97605 2.19474 1.95240 1.94621 1.92469 1.87902 1.87457 1.88396 2.12559 2.08089 2.07671 2.11861 2.09133 2.07325 2.08315 2.12283 2.07721 2.08805 2.09555 2.09958 2.04206 2.14444 2.09668 1.25267 -2.95952 -0.86671 -0.01732 3.12354 -3.13909 0.00228 1.07754 -1.04946 -3.08557 -0.94642 -3.07341 1.17366 -3.08580 1.07039 -0.96572 -1.14189 3.01483 0.96866 0.93222 -1.19425 3.04277 3.06042 0.93395 -1.11221 -1.01034 1.11601 -3.12416 -3.13200 -1.00565 1.03736 1.02349 -3.13334 -1.09034 0.99473 3.12776 -1.10867 3.12475 -1.02540 1.02136 -1.11647 1.01656 3.06332 -0.97625 1.13313 -3.11177 1.13750 -3.03631 -0.99801 -3.08878 -0.97940 1.05889 -0.98437 -3.11728 1.11558 3.11469 0.98178 -1.06855 1.04638 -1.08654 -3.13686 0.97746 -1.12390 3.11050 -3.12108 1.06075 -0.98804 -1.05175 3.13008 1.08129 -2.06006 1.08135 2.07115 -1.07063 0.00433 -3.13745 3.05036 0.89247 -1.12196 0.92320 -1.23468 3.03406 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0.00013 -0.00002 0.00010 0.00019 0.00004 0.00017 0.00011 -0.00004 0.00008 -0.00271 -0.00244 -0.00246 -0.00219 -0.00235 -0.00208 0.00007 -0.00004 0.00013 0.00015 0.00003 0.00021 -0.00012 -0.00024 -0.00006 -0.00040 -0.00065 -0.00062 -0.00087 -0.00040 -0.00065 -0.00065 -0.00059 -0.00060 -0.00088 -0.00083 -0.00083 -0.00073 -0.00068 -0.00068 0.00044 0.00055 0.00017 0.00028 -0.00041 -0.00051 -0.00015 -0.00024 -0.00004 0.00000 -0.00015 -0.00011 -0.00002 -0.00003 0.00008 0.00007 -0.00006 -0.00013 -0.00010 -0.00017 0.00009 0.00016 0.00009 0.00017 0.00032 0.00005 -0.00041 -0.00001 0.00029 0.00002 0.00000 -0.00013 -0.00016 0.00008 -0.00002 0.00003 0.00002 -0.00005 0.00000 0.00000 -0.00011 0.00009 -0.00018 0.00004 0.00002 -0.00003 0.00009 -0.00003 0.00005 -0.00011 0.00003 0.00006 -0.00008 0.00003 0.00006 -0.00006 0.00002 0.00002 0.00001 -0.00005 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00031 0.00016 -0.00001 0.00001 -0.00020 -0.00009 0.00016 0.00035 -0.00024 0.00041 0.00003 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-0.00052 -0.00031 -0.00011 -0.00013 0.00000 0.00028 0.00026 0.00039 -0.00004 -0.00006 0.00007 0.00050 0.00059 0.00060 0.00074 0.00083 0.00084 0.00063 0.00072 0.00073 -0.00241 -0.00187 -0.00219 -0.00166 -0.00217 -0.00164 0.00054 0.00049 0.00055 0.00072 0.00067 0.00073 0.00037 0.00033 0.00038 -0.00231 -0.00246 -0.00261 -0.00276 -0.00233 -0.00248 -0.00071 -0.00071 -0.00071 -0.00089 -0.00089 -0.00089 -0.00072 -0.00071 -0.00072 0.00063 0.00078 0.00011 0.00026 -0.00061 -0.00063 -0.00009 -0.00011 0.00001 -0.00001 -0.00014 -0.00016 -0.00004 0.00002 -0.00002 0.00004 -0.00012 -0.00015 -0.00011 -0.00013 0.00014 0.00017 0.00008 0.00011 2.79060 1.88719 2.63402 1.88498 2.38240 2.66331 1.86939 2.94175 2.92165 2.98553 2.91649 2.09415 2.09761 2.91970 2.09650 2.08663 2.93688 2.93635 2.88409 2.10162 2.09148 2.09149 2.09004 2.09169 2.94960 2.86856 2.08908 2.91668 2.08933 2.08816 2.68192 2.68182 2.08909 2.08963 2.08814 2.66547 2.07321 2.66651 2.07176 2.66845 2.06761 2.67572 2.07568 1.87622 1.91009 1.93068 1.92328 1.84256 1.92015 1.91875 1.91981 1.93807 1.95970 1.91483 1.89759 1.90952 1.91309 1.86677 1.95946 1.89658 1.90518 1.91883 1.90191 1.88020 1.90194 1.96164 1.87576 1.95966 1.87848 1.88257 1.94616 1.91874 1.89994 1.91913 1.90553 1.87270 1.95887 1.89355 1.91310 1.90716 1.91735 1.87160 1.97233 1.90746 1.89767 1.90600 1.90173 1.87624 1.98943 1.89180 1.87896 1.93053 1.90114 1.86750 2.11288 2.11602 2.05429 2.11240 1.97642 2.19437 1.95241 1.94608 1.92492 1.87909 1.87444 1.88390 2.12560 2.08086 2.07672 2.11861 2.09128 2.07330 2.08311 2.12287 2.07720 2.08805 2.09555 2.09959 2.04202 2.14446 2.09671 1.25356 -2.95856 -0.86620 -0.01735 3.12337 -3.13883 0.00256 1.07824 -1.04911 -3.08508 -0.94556 -3.07292 1.17430 -3.08498 1.07085 -0.96511 -1.14256 3.01437 0.96827 0.93153 -1.19473 3.04235 3.06012 0.93386 -1.11224 -1.00902 1.11714 -3.12280 -3.13086 -1.00470 1.03854 1.02436 -3.13267 -1.08943 0.99431 3.12747 -1.10903 3.12468 -1.02534 1.02134 -1.11666 1.01650 3.06318 -0.97635 1.13278 -3.11190 1.13717 -3.03688 -0.99838 -3.08906 -0.97993 1.05858 -0.98448 -3.11741 1.11559 3.11497 0.98203 -1.06815 1.04634 -1.08660 -3.13678 0.97796 -1.12331 3.11110 -3.12033 1.06158 -0.98719 -1.05112 3.13080 1.08202 -2.06247 1.07947 2.06895 -1.07229 0.00215 -3.13909 3.05090 0.89297 -1.12141 0.92392 -1.23401 3.03479 -1.12081 3.00445 0.99007 2.27565 -0.86686 -1.84187 1.29881 0.21891 -2.92360 -1.14302 0.96238 3.05516 0.99382 3.09922 -1.09119 3.04170 -1.13609 0.95669 -3.14083 0.00040 0.00043 -3.14153 3.14074 -0.00047 -0.00051 3.14145 0.00020 3.14122 -3.14103 0.00000 -0.00003 -3.14087 3.14119 0.00035 3.14064 -0.00077 -0.00040 3.14138 -3.14071 0.00068 0.00012 3.14152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000024 0.008723 0.001788 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.337888e-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 R42 R43 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 15 15 15 16 16 17 17 18 18 19 19 5 33 14 41 14 20 42 6 7 11 9 21 22 10 23 24 9 10 13 25 26 27 28 29 12 14 30 15 31 32 16 17 34 35 36 18 37 19 38 20 39 20 40 1.4766 0.9986 1.3941 0.9975 1.2606 1.4094 0.9892 1.5568 1.5462 1.5798 1.5434 1.1082 1.11 1.5451 1.1094 1.1042 1.5542 1.5538 1.5263 1.1121 1.1068 1.1068 1.106 1.1069 1.5608 1.518 1.1055 1.5434 1.1057 1.105 1.4192 1.4192 1.1055 1.1058 1.105 1.4105 1.0971 1.4111 1.0963 1.4121 1.0941 1.4159 1.0984 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 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 5 14 20 1 1 1 6 6 7 5 5 5 9 9 21 5 5 5 10 10 23 9 9 9 10 10 13 6 6 6 8 8 26 7 7 7 8 8 28 5 5 5 12 12 14 11 11 11 15 15 31 8 8 16 2 2 3 12 12 12 34 34 35 13 13 18 13 13 19 16 16 20 17 17 20 4 4 18 1 2 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 33 41 42 6 7 11 7 11 11 9 21 22 21 22 22 10 23 24 23 24 24 10 13 25 13 25 25 8 26 27 26 27 27 8 28 29 28 29 29 12 14 30 14 30 30 15 31 32 31 32 32 16 17 17 3 11 11 34 35 36 35 36 36 18 37 37 19 38 38 20 39 39 20 40 40 18 19 19 107.5175 109.431 110.6205 110.1956 105.5826 110.0216 109.9273 109.9772 111.0573 112.2595 109.7096 108.7388 109.4048 109.6252 106.9586 112.2648 108.6749 109.1583 109.9478 108.9609 107.7267 108.9852 112.36 107.4796 112.3089 107.6173 107.8612 111.5081 109.9387 108.8492 109.9501 109.1858 107.3048 112.2333 108.4903 109.6077 109.2853 109.8579 107.2282 113.0192 109.2897 108.7336 109.2075 108.9535 107.4865 113.9918 108.4037 107.6545 110.5992 108.925 106.9986 121.0679 121.2297 117.7024 121.0313 113.2191 125.7496 111.8644 111.5096 110.2764 107.66 107.405 107.9428 121.7871 119.2264 118.9865 121.3876 119.8241 118.7883 119.3554 121.6291 119.0154 119.6366 120.0661 120.2973 117.0017 122.8674 120.1309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 41 41 42 42 1 1 1 7 7 7 11 11 11 1 1 1 6 6 6 11 11 11 1 1 1 6 6 6 7 7 7 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 10 10 10 13 13 13 25 25 25 9 9 9 13 13 13 25 25 25 9 9 10 10 25 25 5 5 5 14 14 14 30 30 30 5 5 12 12 30 30 11 11 11 31 31 31 32 32 32 8 8 17 17 8 8 16 16 13 13 37 37 13 13 38 38 16 16 39 39 17 17 40 1 1 1 2 2 4 4 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 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 5 5 5 14 14 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 7 11 3 11 18 19 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 12 14 30 12 14 30 12 14 30 8 26 27 8 26 27 8 26 27 8 28 29 8 28 29 8 28 29 6 26 27 6 26 27 6 26 27 7 28 29 7 28 29 7 28 29 16 17 16 17 16 17 15 31 32 15 31 32 15 31 32 2 3 2 3 2 3 34 35 36 34 35 36 34 35 36 18 37 18 37 19 38 19 38 20 39 20 39 20 40 20 40 4 19 4 19 4 18 4 71.7729 -169.5682 -49.6589 -0.9926 178.9657 -179.8568 0.1306 61.7385 -60.1295 -176.79 -54.2256 -176.0936 67.2459 -176.8033 61.3287 -55.3318 -65.4254 172.737 55.5002 53.4121 -68.4255 174.3377 175.3493 53.5117 -63.7251 -57.8882 63.9428 -179.0014 -179.4502 -57.6193 59.4365 58.6416 -179.5274 -62.4716 56.9936 179.2072 -63.5222 179.0352 -58.7512 58.5194 -63.969 58.2446 175.5151 -55.9349 64.9234 -178.2911 65.1741 -173.9676 -57.182 -176.974 -56.1157 60.6698 -56.4 -178.6071 63.9181 178.4586 56.2516 -61.2232 59.9532 -62.2539 -179.7286 56.0044 -64.3946 178.2185 -178.8245 60.7766 -56.6104 -60.2608 179.3402 61.9533 -118.0326 61.9567 118.6679 -61.3428 0.248 -179.7627 174.7726 51.1349 -64.2838 52.8954 -70.7422 173.839 -64.2388 172.1235 56.7048 130.5175 -49.5265 -105.3816 74.5744 12.6766 -167.3675 -65.4492 55.1811 175.0887 56.9929 177.6231 -62.4693 174.3176 -65.0521 54.8555 -179.9921 -0.0218 0.0183 -180.0114 179.9863 0.0088 -0.0241 179.9984 0.0111 179.9793 -179.9592 0.0089 0.0006 -179.9594 179.9782 0.0183 179.9524 -0.0354 -0.0166 179.9956 -179.9573 0.0297 0.0025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.16879999999986 AuxInfo=1/0/N:15,12,16,17,18,19,9,10,6,7,13,8,20,11,14,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,13.3,15.3,19.1/rA:42OOO1OCCCCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;;s6s8;s7s8;s5;s11;s8;s2s3s11;s12;s13;s13;s16;s17;s4s18s19;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s12;s1;s15;s15;s15;s16;s17;s18;s19;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.016675 0.000000 2.700551 2.268728 0.000000 8.458346 11.302189 10.817831 0.000000 1.430626 3.418953 3.003276 8.454551 0.000000 2.400334 3.415347 3.496391 7.896191 1.536001 0.000000 2.417337 4.711329 4.432985 7.895273 1.536970 2.530790 0.000000 3.564955 5.875299 5.726137 5.664805 2.981024 2.536177 2.535179 0.000000 2.971494 4.906720 4.705227 6.397863 2.547964 1.531415 2.959512 1.537598 0.000000 2.983172 5.883610 5.436863 6.397614 2.547571 2.959534 1.530908 1.537635 2.534515 0.000000 2.391913 2.389740 2.436621 9.950658 1.529657 2.517497 2.522454 4.375185 3.891775 3.894220 0.000000 2.922166 3.495265 3.070221 10.689789 2.517632 3.879276 2.917472 5.269705 5.063022 4.367784 1.535616 0.000000 4.709454 7.294030 7.004631 4.146856 4.400450 3.888526 3.887667 1.517950 2.530559 2.530586 5.852368 6.682384 0.000000 2.793397 1.358418 1.224073 10.652482 2.471075 2.922160 3.845531 5.253565 4.351910 5.018644 1.519013 2.530595 6.656998 0.000000 4.329870 3.611628 3.633256 12.162479 3.886072 5.058523 4.319945 6.654166 6.388653 5.819563 2.543341 1.523569 8.109067 3.054158 0.000000 5.996011 8.200498 8.180789 3.658325 5.498711 4.860810 4.859445 2.519835 3.581690 3.581847 6.852567 7.718011 1.392814 7.713255 9.076811 0.000000 4.800430 7.887702 7.215394 3.658673 4.904242 4.531967 4.531805 2.519959 3.107376 3.107258 6.429119 7.152256 1.393007 7.099049 8.645108 2.415952 0.000000 7.116992 9.508644 9.374396 2.386552 6.772055 6.132614 6.131326 3.803182 4.747451 4.747461 8.175412 9.004402 2.412496 8.991765 10.398163 1.394783 2.789711 0.000000 6.143657 9.240331 8.545007 2.386973 6.299032 5.875484 5.875175 3.803381 4.400714 4.400557 7.824000 8.524569 2.412713 8.470866 10.023649 2.789768 1.394907 2.416047 0.000000 7.179808 9.974191 9.535592 1.360928 7.112220 6.561814 6.561013 4.303877 5.080180 5.080112 8.600490 9.361218 2.785928 9.326567 10.824400 2.416032 2.416071 1.394952 1.394952 0.000000 2.624793 2.970407 2.974129 8.460539 2.185655 1.096330 3.488934 3.459351 2.126906 3.937832 2.806554 4.234472 4.652470 2.598498 5.271676 5.647089 5.121581 6.839674 6.412727 7.169333 0.000000 3.351999 3.360593 4.090885 8.233711 2.172232 1.097406 2.839692 2.825560 2.153529 3.392953 2.721645 4.141270 4.208980 3.242591 5.131886 4.918420 5.110662 6.255467 6.407828 6.896895 1.767226 0.000000 3.367208 4.755704 4.970993 8.241039 2.177668 2.851394 1.096980 2.835975 3.404760 2.158674 2.726940 3.178769 4.218057 4.150877 4.342050 4.927300 5.118647 6.263647 6.415397 6.904701 3.867176 2.723792 0.000000 2.639809 5.202934 4.652429 8.427877 2.189678 3.487846 1.094741 3.439287 3.923468 2.099218 2.836044 2.622837 4.625785 4.193889 4.022895 5.623694 5.089154 6.812883 6.378910 7.137921 4.334268 3.863494 1.774437 0.000000 4.231498 5.852015 6.108235 6.094593 3.308556 2.748136 2.746227 1.099785 2.135441 2.135494 4.463673 5.418664 2.131699 5.433879 6.671778 2.556017 3.404190 3.948992 4.544337 4.759686 3.738849 2.588119 2.599068 3.727332 0.000000 3.963504 5.264403 5.337543 6.261537 3.483937 2.152567 3.941337 2.168190 1.097740 3.482234 4.664075 5.965237 2.766180 4.951764 7.198432 3.504190 3.421437 4.581370 4.518456 5.005823 2.453349 2.427816 4.205586 4.956568 2.452554 0.000000 2.726685 5.267915 4.603302 6.270124 2.864534 2.162763 3.414187 2.189145 1.096345 2.861254 4.264634 5.309555 2.783400 4.539218 6.692954 4.020716 2.830870 4.987942 4.089945 5.016099 2.406820 3.055387 4.110419 4.191532 3.063811 1.750151 0.000000 2.739424 6.260945 5.408040 6.270151 2.863182 3.412293 2.163258 2.188695 2.860210 1.096303 4.266228 4.588799 2.783335 5.233253 6.102046 4.020972 2.830656 4.988182 4.089887 5.016263 4.210050 4.099102 3.058805 2.371141 3.063541 3.863984 2.754713 0.000000 3.978641 6.756474 6.411956 6.259596 3.484302 3.942416 2.152507 2.168175 3.482289 1.097810 4.668744 4.944597 2.765274 5.929003 6.326383 3.503743 3.419792 4.580338 4.516580 5.004268 4.969512 4.194057 2.430970 2.427746 2.453246 4.308925 3.864564 1.750000 0.000000 3.343427 2.390713 3.283750 10.168374 2.159374 2.734129 2.797420 4.504541 4.146552 4.188580 1.098506 2.149949 6.022047 2.138712 2.746845 6.841816 6.804586 8.214981 8.184121 8.807558 3.136440 2.477597 2.553762 3.258654 4.320202 4.769829 4.754663 4.793821 4.833338 0.000000 2.614874 3.987015 2.874292 10.692222 2.785107 4.219458 3.278305 5.531152 5.253874 4.529970 2.184137 1.096408 6.836310 2.792957 2.140969 7.992420 7.094088 9.203682 8.435446 9.399445 4.460997 4.722390 3.832937 2.811367 5.880253 6.221406 5.274091 4.484399 5.164666 3.072507 0.000000 3.329821 4.369056 4.086465 10.380538 2.771667 4.182913 2.549871 5.068020 5.187127 3.986057 2.186735 1.093118 6.432914 3.485451 2.097759 7.382701 6.970660 8.655912 8.307389 9.065424 4.771864 4.353470 2.668024 2.019013 5.143943 6.130316 5.517710 4.296854 4.342975 2.507732 1.767341 0.000000 0.969828 4.832741 3.539209 7.588674 1.980948 2.586723 2.582859 3.109900 2.608492 2.602339 3.250147 3.785970 4.026890 3.682562 5.243082 5.376889 3.935180 6.397037 5.243805 6.341683 2.893055 3.612989 3.613535 2.864072 3.968159 3.625367 2.122387 2.112979 3.617649 4.098768 3.453768 4.025437 0.000000 4.528072 3.212966 3.154487 12.680486 4.256645 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1.554188 0.000000 2.961031 6.092591 5.461900 6.543352 2.566727 2.962919 1.545069 1.553800 2.530028 0.000000 2.504673 2.432393 2.475767 10.174073 1.579830 2.569037 2.577161 4.465238 3.958300 3.963103 0.000000 3.022647 3.387916 3.174719 11.017760 2.619268 3.977105 3.086627 5.456851 5.190994 4.550297 1.560835 0.000000 4.754488 7.598698 6.989609 4.258637 4.461089 3.924271 3.932422 1.526291 2.559279 2.558190 5.953013 6.882577 0.000000 2.987140 1.394077 1.260559 10.887775 2.526812 2.962587 3.901606 5.336011 4.414403 5.091879 1.518034 2.509912 6.757045 0.000000 4.421230 3.341508 3.670433 12.523495 4.007565 5.170390 4.550788 6.883662 6.528582 6.054143 2.603332 1.543406 8.347797 2.971321 0.000000 6.078804 8.527185 8.181049 3.701662 5.596722 4.930386 4.944902 2.565006 3.648004 3.651652 6.986001 7.958784 1.419178 7.832748 9.373935 0.000000 4.871868 8.256870 7.264013 3.754357 5.004521 4.611841 4.610535 2.567057 3.168616 3.162177 6.576941 7.389003 1.419190 7.264263 8.901098 2.429151 0.000000 7.220398 9.868216 9.400684 2.405691 6.892541 6.225346 6.237023 3.870815 4.837773 4.840073 8.331835 9.268991 2.472368 9.140378 10.714138 1.410529 2.822533 0.000000 6.227607 9.632867 8.606368 2.481352 6.415363 5.972564 5.971568 3.869648 4.482027 4.476852 7.987968 8.779388 2.468024 8.652994 10.298679 2.814328 1.411056 2.450746 0.000000 7.279896 10.363013 9.585974 1.409355 7.237883 6.663870 6.668791 4.376728 5.173345 5.171768 8.768528 9.630171 2.850445 9.500955 11.128727 2.436475 2.443751 1.412081 1.415933 0.000000 2.742903 3.248517 2.771609 8.669462 2.194357 1.108156 3.502320 3.516042 2.178620 3.965799 2.812240 4.264142 4.730617 2.593327 5.276096 5.751328 5.252359 6.973216 6.562801 7.320404 0.000000 3.435924 3.610295 3.977605 8.371224 2.183101 1.109999 2.826864 2.834975 2.182838 3.380551 2.748034 4.219645 4.233902 3.248330 5.255412 4.977120 5.182582 6.336125 6.498933 6.990087 1.782603 0.000000 3.372556 4.835629 4.974885 8.393550 2.172534 2.833717 1.109422 2.864307 3.409567 2.188071 2.744351 3.332043 4.260091 4.150751 4.598177 5.011962 5.197168 6.367587 6.514352 7.013191 3.842982 2.668317 0.000000 2.596944 5.261348 4.726458 8.654794 2.174953 3.495358 1.104198 3.516797 3.959433 2.171445 2.833988 2.738912 4.723996 4.216305 4.205272 5.759242 5.225699 6.975338 6.536446 7.307230 4.336897 3.840304 1.787751 0.000000 4.293718 6.097076 6.069691 6.201721 3.364123 2.772027 2.791173 1.112105 2.165779 2.167268 4.546092 5.605543 2.146525 5.491847 6.923681 2.604506 3.455257 4.013988 4.614546 4.832628 3.782276 2.588184 2.629702 3.801128 0.000000 4.021021 5.610015 5.193588 6.374490 3.529658 2.184450 3.985735 2.194132 1.106756 3.498246 4.749670 6.105509 2.784877 5.012404 7.351468 3.568614 3.445897 4.659544 4.563335 5.072553 2.507179 2.508208 4.249202 5.015713 2.512783 0.000000 2.694760 5.584808 4.501680 6.449511 2.833817 2.170398 3.359483 2.184275 1.106781 2.788159 4.291095 5.369771 2.811983 4.602416 6.749516 4.093355 2.889867 5.095750 4.179561 5.126463 2.488970 3.089272 4.064233 4.153946 3.083302 1.782863 0.000000 2.636618 6.436794 5.401702 6.442547 2.834408 3.361806 2.166618 2.184612 2.793316 1.105955 4.302545 4.743971 2.808297 5.277882 6.286730 4.092969 2.879745 5.093384 4.169920 5.120131 4.182642 4.050409 3.087990 2.460191 3.084473 3.805022 2.594513 0.000000 3.946684 6.962801 6.464429 6.374944 3.518376 3.969737 2.181806 2.192705 3.497636 1.106892 4.753328 5.148975 2.784900 6.014443 6.612981 3.575428 3.440053 4.665314 4.559280 5.073288 5.016023 4.209687 2.502639 2.507586 2.511200 4.351947 3.802123 1.781429 0.000000 3.446828 2.424134 3.309750 10.355118 2.199947 2.786354 2.825559 4.570488 4.208998 4.230080 1.105478 2.186128 6.096596 2.129558 2.879139 6.949364 6.926178 8.342110 8.321783 8.946947 3.150137 2.503992 2.538281 3.226261 4.378064 4.868301 4.785327 4.810195 4.895041 0.000000 2.591828 3.957535 3.039845 10.896284 2.773018 4.221078 3.313418 5.590331 5.263349 4.577220 2.179078 1.105666 6.906913 2.822842 2.192118 8.102540 7.201965 9.338482 8.560810 9.537925 4.426684 4.717682 3.869896 2.813452 5.945129 6.240424 5.211804 4.506842 5.226286 3.084656 0.000000 3.421595 4.241576 4.187931 10.747980 2.865849 4.279474 2.736591 5.279726 5.335049 4.205264 2.168718 1.104991 6.666816 3.450065 2.170107 7.654898 7.246421 8.955756 8.605235 9.375244 4.808754 4.411335 2.830856 2.170377 5.346161 6.294752 5.599335 4.512582 4.588122 2.465412 1.777036 0.000000 0.998631 3.874201 2.022145 9.294627 2.016217 2.743808 3.274399 4.357549 3.464389 3.904633 2.579411 3.153997 5.488750 2.517035 4.325184 6.810174 5.556106 7.939505 6.882857 7.967200 2.587111 3.703958 4.126754 3.469804 5.003320 4.316739 3.072228 3.580500 4.921351 3.603051 2.659084 3.829214 0.000000 4.585317 2.978031 3.168168 12.965359 4.350851 5.367310 5.191043 7.349049 6.771001 6.636694 2.928663 2.207949 8.803654 2.706002 1.105489 9.887901 9.280002 11.216911 10.679513 11.572109 5.242342 5.536955 5.341404 4.942160 7.457526 7.529009 6.904110 6.776214 7.317644 3.344821 2.541997 3.103491 4.244594 0.000000 5.062018 3.225255 4.212651 12.785057 4.347753 5.322451 4.803039 7.049190 6.745904 6.345315 2.844457 2.203714 8.554365 3.263187 1.105773 9.457053 9.261911 10.835906 10.663956 11.381137 5.470013 5.174095 4.593266 4.597244 6.914301 7.480937 7.131198 6.750085 6.847256 2.681751 3.118128 2.562634 5.015602 1.785085 0.000000 5.062860 4.429768 4.568263 13.119628 4.803507 6.097239 5.133058 7.598917 7.370910 6.602403 3.551295 2.187499 9.018170 4.010624 1.104990 10.054852 9.514183 11.367565 10.887393 11.742835 6.266011 6.221422 5.211899 4.572893 7.671196 8.257530 7.533926 6.770806 7.047823 3.848338 2.552379 2.477813 5.031865 1.781545 1.787896 0.000000 6.374633 8.325957 8.281403 4.570586 5.646323 4.925023 4.945509 2.764727 3.875285 3.882147 6.882557 7.900472 2.176715 7.778804 9.232133 1.097090 3.426026 2.166339 3.911393 3.426097 5.793982 4.726125 4.768683 5.816217 2.336605 3.731635 4.564546 4.567281 3.742192 6.673232 8.191906 7.549338 7.099380 9.792307 9.188017 9.938112 0.000000 4.137725 7.835063 6.589322 4.640026 4.557900 4.350177 4.341616 2.778417 3.040773 3.029876 6.131909 6.851970 2.182577 6.732627 8.365505 3.429278 1.096325 3.918749 2.164019 3.430470 4.885255 5.116123 5.121414 4.843889 3.838960 3.528021 2.424220 2.409164 3.516938 6.641434 6.528989 6.802096 4.775057 8.675541 8.836973 8.947550 4.341460 0.000000 8.218987 10.642378 10.327397 2.599896 7.788680 7.069350 7.083839 4.756072 5.742367 5.746322 9.168749 10.127580 3.468995 9.999403 11.538815 2.192120 3.916542 1.094132 3.435101 2.165615 7.824763 7.054909 7.089887 7.834056 4.705872 5.469184 6.095402 6.094397 5.477256 9.083236 10.265835 9.770081 8.939888 12.073759 11.587847 12.198178 2.516123 5.012668 0.000000 6.613237 10.239492 9.004141 2.745026 7.016834 6.660130 6.654495 4.745773 5.196085 5.188643 8.596012 9.308923 3.459407 9.185490 10.833615 3.912724 2.179582 3.447307 1.098404 2.186454 7.156556 7.301076 7.310676 7.120150 5.588513 5.315279 4.691368 4.679298 5.308257 9.036773 8.971252 9.181695 7.210617 11.162656 11.287336 11.381467 5.009794 2.489339 4.341618 0.000000 4.856496 0.997494 2.379896 12.289197 4.352487 4.308066 5.710628 6.842416 5.751641 6.862122 3.295172 4.164361 8.230942 1.965619 3.989397 9.184922 8.805709 10.488368 10.154373 10.924587 3.635519 4.312075 5.763791 6.109380 6.849755 6.050313 6.019638 7.119126 7.788245 3.409180 4.577923 5.104624 4.236106 3.380308 3.953684 5.023611 9.027752 8.336024 11.276095 10.707119 0.000000 8.760524 12.096916 11.105293 0.989240 8.936127 8.414197 8.413939 6.235575 6.892897 6.888278 10.501325 11.291670 4.726758 11.163427 12.814444 4.419119 3.939273 3.244134 2.539863 1.986675 8.974112 8.845386 8.862410 8.949989 6.787480 6.774882 6.640342 6.630575 6.771315 10.777098 11.075418 11.061245 9.397495 13.216059 13.152881 13.382888 5.373564 4.651482 3.570768 2.380876 12.599174 0.000000 1.0557971 0.1214503 0.1194301 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= 231 231 231 233 233 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 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= 13530 NPrTT= 68382 LenC2= 11516 LenP2D= 36829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.13D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 228 230 230 231 231 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -922.111318543035 -922.146126224847 -0.034807681812 -922.444270233708 -0.298144008861 -921.162056878289 1.282213355419 -922.461968394313 -1.299911516025 -922.600658709549 -0.138690315236 -922.601901968902 -0.001243259353 -922.602394337946 -0.000492369043 -922.602474638695 -0.000080300750 -922.602478761588 -0.000004122893 -922.602498479330 -0.000019717742 -922.602502927588 -0.000004448258 -922.602501395820 0.000001531769 -922.602503244385 -0.000001848565 -922.602503312446 -0.000000068061 -922.602503313964 -0.000000001517 -922.602503314040 -0.000000000076 -922.602503314045 -0.000000000006 -922.602503314 18 9.194211380659e+02 -5.332892887738e+03 1.901545641614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200170 IEndB= 200170 NGot= 402653184 MDV= 402529435 LenX= 402529435 LenY= 402469458 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.58637747e-01 -2.00926979e-01 3.22291737e-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 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 0.017566171 -0.000400829 -0.025545176 0.006052910 0.003820639 0.035213831 0.011870894 0.019125499 -0.033671244 -0.032013922 -0.001138506 0.009780419 -0.011179912 -0.000453861 0.016472695 -0.007098496 0.002918203 0.006682910 -0.008260540 -0.004850003 -0.000438656 -0.007498391 0.001018004 -0.003522080 0.001717652 -0.000900375 0.005403345 0.000068569 0.001273507 0.008149122 0.004747156 -0.005582899 -0.004383539 0.014199291 -0.001684326 -0.002806647 0.029455890 -0.002569577 0.007590061 -0.011002636 -0.028226804 0.001119636 0.005415780 0.000731574 -0.000267526 -0.008061125 -0.000423230 0.002952301 -0.005272159 0.002017201 -0.008596869 -0.009425330 -0.002832791 0.014175661 0.008742144 0.002002674 -0.010386273 0.015225175 -0.000915087 0.001965016 0.008037957 0.002725270 -0.001867856 0.001527511 -0.001350861 0.006996113 0.001747541 -0.001918148 0.006817051 0.008828533 -0.002169005 -0.001718133 0.001259242 -0.001565045 0.006699662 -0.003495596 0.004015753 0.002053631 -0.002960706 0.001563645 -0.008255082 -0.002676739 0.002367516 -0.008172946 -0.003498415 -0.004361126 0.000201860 -0.001819568 0.000956448 0.004357186 -0.004784988 0.003417122 -0.004592518 -0.008648670 -0.002234096 0.001785375 -0.015831825 0.001617558 -0.005736051 0.005472780 0.005140035 -0.000759724 0.002024810 -0.000695233 0.007506935 0.003994249 -0.005299383 -0.002517425 0.003268197 -0.001225801 0.005104213 0.005101028 0.000790809 -0.003811438 -0.006229961 -0.000198477 0.001831741 -0.004095741 0.001810751 -0.007518766 0.005320968 0.010422597 -0.004598148 -0.007789728 0.003260654 -0.013692668 0.035213831 0.009179194 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -922.635628063641 -922.635663783660 -0.000035720019 -922.635662378558 0.000001405102 -922.635664085544 -0.000001706986 -922.635664125521 -0.000000039977 -922.635664134850 -0.000000009329 -922.635664135392 -0.000000000542 -922.635664135398 -0.000000000006 -922.635664135419 -0.000000000021 -922.635664135 9 9.180642395469e+02 -5.277618925471e+03 1.874805650895e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200170 IEndB= 200170 NGot= 402653184 MDV= 402529435 LenX= 402529435 LenY= 402469458 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.826770 -18.787249 -18.783177 -18.744099 -10.051113 -9.962277 -9.961689 -9.927737 -9.905323 -9.904751 -9.901725 -9.900865 -9.900385 -9.899396 -9.897937 -9.893542 -9.891931 -9.889482 -9.885981 -9.884542 -1.033142 -0.963811 -0.951660 -0.916387 -0.775261 -0.755896 -0.734913 -0.689323 -0.673558 -0.671535 -0.659810 -0.632451 -0.586604 -0.560289 -0.555814 -0.550263 -0.529287 -0.511795 -0.494607 -0.486608 -0.461905 -0.445230 -0.431324 -0.428281 -0.425324 -0.409610 -0.402117 -0.392710 -0.384438 -0.377155 -0.372362 -0.370152 -0.362479 -0.361276 -0.351630 -0.348306 -0.341129 -0.331391 -0.328379 -0.317279 -0.313824 -0.308685 -0.304520 -0.296738 -0.291819 -0.289999 -0.287397 -0.280125 -0.267930 -0.262329 -0.260537 -0.239603 -0.222705 -0.210736 -0.186611 -0.067900 -0.034733 -0.018868 0.025208 0.036147 0.062600 0.080684 0.088629 0.097446 0.102891 0.103259 0.108712 0.112423 0.116752 0.120329 0.131143 0.135253 0.138609 0.142336 0.146342 0.152787 0.156686 0.159579 0.164986 0.169019 0.174494 0.181799 0.184144 0.189271 0.194138 0.197661 0.203278 0.207867 0.209748 0.215267 0.220829 0.222598 0.232242 0.233240 0.247766 0.255625 0.271004 0.277717 0.284070 0.285568 0.290278 0.295830 0.301493 0.311188 0.317084 0.324543 0.334487 0.337707 0.343249 0.345162 0.349914 0.360276 0.374778 0.376411 0.381836 0.390487 0.397240 0.405175 0.409691 0.414649 0.418136 0.433238 0.437083 0.440995 0.449422 0.455279 0.464720 0.474076 0.482650 0.484065 0.486295 0.492384 0.504436 0.509251 0.514672 0.525115 0.531269 0.550541 0.563307 0.583349 0.590421 0.602083 0.624788 0.627885 0.656636 0.657232 0.675666 0.689603 0.707534 0.708747 0.737247 0.750096 0.753830 0.771979 0.776493 0.807102 0.812286 0.829878 0.850873 0.859839 0.868737 0.879755 0.891120 0.907583 0.916508 0.933607 0.951484 0.961489 0.964273 0.970476 0.994779 1.013183 1.020434 1.040015 1.048585 1.052505 1.064750 1.067571 1.080036 1.099756 1.111470 1.122260 1.129122 1.171751 1.178921 1.185084 1.192765 1.201905 1.232676 1.254508 1.260299 1.277028 1.291315 1.307133 1.356541 1.367257 1.450687 1.475676 1.505331 1.512410 1.649699 1.722345 1.737304 1.808435 22.322321 22.404643 22.513638 22.543631 22.579433 22.582302 22.619650 22.623629 22.653056 22.661517 22.682356 22.684197 22.708810 22.719360 22.730188 22.788179 41.456588 41.523360 41.538120 41.589245 29.115634 29.117054 29.116935 29.117459 15.956490 15.961155 15.957395 15.955755 15.957780 15.954604 15.954713 15.954582 15.955037 15.957578 15.954654 15.956028 15.956024 15.957190 15.957034 15.956994 2.504772 2.581909 2.815635 2.494854 1.491525 1.522706 1.409541 1.553418 1.599968 1.399271 1.548989 1.709099 1.641933 1.547777 1.423178 1.486963 1.572980 1.594744 1.299285 1.509217 1.492427 1.193955 1.375044 1.555683 1.841603 1.347206 1.364841 1.151480 1.298564 1.475636 1.201600 1.209653 1.303592 1.450205 1.628832 1.352859 1.535489 1.285825 1.388357 1.693755 1.473064 1.373299 1.291011 1.161986 1.701419 2.271700 1.529901 1.537981 1.647380 1.499296 1.658750 2.249630 1.133000 2.227431 1.651809 2.333420 1.363760 1.661047 1.552258 1.465529 1.526787 1.354285 1.121407 1.526227 1.425498 1.449139 1.426564 1.296257 1.369693 1.215772 1.397159 1.303603 0.956814 1.693797 1.572809 1.297906 1.508288 1.391863 1.246452 1.166582 1.351711 1.467778 1.524658 1.533005 1.650205 1.358172 1.473521 1.334553 1.435250 1.552464 1.211287 1.257311 1.312220 1.161951 1.538512 1.595635 1.592957 1.600274 1.607489 1.582306 1.578308 1.707673 1.839632 1.428685 1.541152 1.663425 1.685378 1.741467 1.513834 1.587885 1.492761 1.731585 2.293053 1.825490 2.002260 2.038868 2.216302 2.177218 1.585751 1.994332 1.748351 1.888458 2.368258 2.248383 2.428128 1.810249 2.160242 2.150286 2.385728 2.064461 1.944891 2.076201 2.323585 1.799740 2.160666 2.110788 2.187621 1.980437 2.162555 2.118564 2.349844 2.403788 2.908853 2.991060 2.169669 2.399657 2.264112 2.584422 2.501563 2.553393 2.176036 2.362759 2.414131 2.050106 2.368823 2.610519 2.470892 2.659021 2.727184 2.778332 2.809890 2.797690 2.776289 2.972670 3.022387 2.715653 2.885733 3.021359 2.890862 2.919923 2.773745 2.930966 3.124618 2.820248 2.994513 3.041485 2.863051 2.763223 2.917574 2.755922 2.645612 2.830449 2.781203 2.742606 2.688901 2.642033 2.791502 2.795314 2.801975 2.805646 2.763275 2.809701 2.784410 2.754940 2.837920 2.769059 3.070937 2.993964 3.115031 2.984090 4.797743 5.068251 5.215384 5.165725 57.408263 57.406805 57.413291 57.410192 57.410944 57.408258 57.413814 57.408545 57.396438 57.392817 57.367968 57.389875 57.393162 57.390957 57.391665 57.382617 105.852487 105.845609 105.840537 105.844114 9.180642395470D+02 PT17079.500S 2017-08-30T23:36:49.000+02:00 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 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 -0.435994 -0.403660 -0.186040 -0.410712 0.395671 -0.523619 -0.550950 -0.190082 -0.548972 -0.557353 -0.174037 -0.454838 0.606092 0.092425 -0.716233 -0.478367 -0.389251 -0.361222 -0.464479 0.302760 0.246245 0.212227 0.214251 0.240719 0.218291 0.238923 0.217582 0.215641 0.239987 0.256034 0.265628 0.226526 0.328936 0.231040 0.208420 0.218303 0.245119 0.230711 0.250998 0.219037 0.370575 0.353667 0.00000 -9.96228 -9.96169 -9.92774 -9.90532 -9.90475 -9.90173 -9.90087 -9.90038 -9.89940 -9.89794 -9.89354 -9.89193 -9.88948 -9.88598 -9.88454 -1.03314 -0.96381 -0.95166 -0.91639 -0.77526 -0.75590 -0.73491 -0.68932 -0.67356 -0.67154 -0.65981 -0.63245 -0.58660 -0.56029 -0.55581 -0.55026 -0.52929 -0.51180 -0.49461 -0.48661 -0.46190 -0.44523 -0.43132 -0.42828 -0.42532 -0.40961 -0.40212 -0.39271 -0.38444 -0.37716 -0.37236 -0.37015 -0.36248 -0.36128 -0.35163 -0.34831 -0.34113 -0.33139 -0.32838 -0.31728 -0.31382 -0.30869 -0.30452 -0.29674 -0.29182 -0.29000 -0.28740 -0.28012 -0.26793 -0.26233 -0.26054 -0.23960 -0.22270 -0.21074 -0.18661 -0.06790 -0.03473 -0.01887 0.02521 0.03615 0.06260 0.08068 0.08863 0.09745 0.10289 0.10326 0.10871 0.11242 0.11675 0.12033 0.13114 0.13525 0.13861 0.14234 0.14634 0.15279 0.15669 0.15958 0.16499 0.16902 0.17449 0.18180 0.18414 0.18927 0.19414 0.19766 0.20328 0.20787 0.20975 0.21527 0.22083 0.22260 0.23224 0.23324 0.24777 0.25562 0.27100 0.27772 0.28407 0.28557 0.29028 0.29583 0.30149 0.31119 0.31708 0.32454 0.33449 0.33771 0.34325 0.34516 0.34991 0.36028 0.37478 0.37641 0.38184 0.39049 0.39724 0.40518 0.40969 0.41465 0.41814 0.43324 0.43708 0.44099 0.44942 0.45528 0.46472 0.47408 0.48265 0.48407 0.48630 0.49238 0.50444 0.50925 0.51467 0.52511 0.53127 0.55054 0.56331 0.58335 0.59042 0.60208 0.62479 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85944 0.93871 0.94221 1.24047 1.19036 1.01127 0.45519 0.39824 0.31731 1.13239 0.85932 0.95674 0.89078 1.16189 1.11127 1.16795 0.39738 0.32838 0.39484 1.13252 0.85917 0.97249 0.86029 1.12392 1.16852 1.08754 0.41406 0.36367 0.28048 1.13231 0.85944 0.94853 0.89922 1.05015 1.30794 1.09478 0.32252 0.52365 0.29827 1.17453 0.81389 0.73620 0.54673 0.86516 0.90283 0.71437 -0.02564 0.01131 -0.09607 1.17428 0.81410 0.71951 0.66219 0.87920 0.88909 0.89770 0.08079 0.18564 0.21559 1.17426 0.81411 0.72149 0.66079 0.87546 0.87828 0.91735 0.09093 0.14803 0.23483 1.17430 0.81401 0.71982 0.63067 0.86230 0.86314 0.90122 0.01663 0.04365 0.18295 1.17429 0.81414 0.72105 0.65179 0.85305 0.87902 0.92641 0.06847 0.15361 0.20410 1.17429 0.81414 0.72047 0.65839 0.85496 0.89246 0.91196 0.08275 0.17627 0.18327 1.17430 0.81397 0.72312 0.62584 0.86872 0.83760 0.93036 0.03495 0.01696 0.17878 1.17428 0.81421 0.72254 0.63576 0.86464 0.87545 0.91762 0.05221 0.16885 0.17842 1.17438 0.81392 0.75181 0.41791 0.90544 0.77941 0.90124 -0.15761 0.18130 -0.33551 1.17472 0.81374 0.81032 0.28611 0.75018 0.87031 0.78573 0.15761 0.14022 0.06897 1.17424 0.81434 0.72247 0.70409 0.86498 0.92281 0.91995 0.13821 0.22534 0.21917 1.17440 0.81402 0.75162 0.56222 0.91574 0.76716 0.92527 0.09691 0.25765 0.19879 1.17437 0.81401 0.75096 0.54621 0.92049 0.76871 0.92527 0.10849 0.23796 0.13236 1.17434 0.81411 0.74838 0.54099 0.93169 0.79223 0.90500 0.09974 0.24501 0.09589 1.17432 0.81412 0.74247 0.54747 0.91466 0.81152 0.90825 0.08406 0.27862 0.13629 1.17448 0.81405 0.77511 0.32513 0.75726 0.81478 0.95188 -0.01081 0.18882 -0.06544 0.51544 0.25918 0.51276 0.28548 0.51369 0.28682 0.51482 0.25549 0.51711 0.28690 0.51430 0.27452 0.51223 0.26870 0.51230 0.25509 0.51458 0.27437 0.51130 0.24234 0.50978 0.25010 0.51577 0.25748 0.47205 0.17397 0.51242 0.26295 0.51025 0.27199 0.51033 0.26807 0.51679 0.25056 0.51624 0.24657 0.51181 0.24127 0.51380 0.27079 0.47182 0.15126 0.48563 0.16298 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 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 -0.485516 -0.400946 -0.262664 -0.436815 0.356698 -0.518069 -0.515549 -0.208701 -0.445933 -0.468950 -0.204600 -0.403973 0.567702 0.142091 -0.705617 -0.463783 -0.378836 -0.347402 -0.411789 0.274754 0.225382 0.201759 0.199483 0.229696 0.195986 0.211182 0.219073 0.232607 0.211055 0.246353 0.240119 0.226757 0.353975 0.224634 0.217764 0.221601 0.232653 0.237190 0.246911 0.215409 0.376921 0.351390 0.00000 8.81910147e-01 6.22628797e-02 3.12334570e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2416 0.1583 0.7939 2.3833 -115.9184 -118.0072 -116.5632 -1.0138 15.9990 -0.5877 0.9112 -1.1776 0.2664 -1.0138 15.9990 -0.5877 83.8330 25.5640 -8.5835 32.9852 41.9489 -65.3001 -59.4560 6.6635 6.2517 28.3754 -9963.1628 -831.4893 -634.7336 111.2379 588.0020 121.7045 25.2886 -20.9364 -34.2538 -1741.3500 -1597.4796 -257.8987 5.6391 34.9729 3.3334 0 -922.6356641 6.501E-9 5.054E-5 0.6774806,-0.8755146,0.1980339,-0.7537107,11.8948483,-0.4369368 C01 [X(C16H22O4)] 0.8819101 0.0622629 0.3123346 @ -0.000049439 -0.000060311 -0.000099923 -0.000066556 -0.000019440 -0.000137212 0.000021906 0.000101722 -0.000167046 -0.000014090 0.000006066 0.000003653 0.000007362 0.000044021 0.000183779 -0.000036293 -0.000025494 -0.000093641 0.000008996 0.000026688 -0.000068891 -0.000071075 0.000035013 -0.000000845 0.000042419 -0.000006720 0.000037875 0.000015088 -0.000020766 -0.000002357 0.000022296 0.000003274 -0.000039952 0.000007498 -0.000013783 -0.000059887 0.000066841 -0.000024971 -0.000074910 0.000043438 -0.000083661 0.000367999 0.000014930 -0.000013165 -0.000008465 -0.000044839 -0.000020202 0.000007575 -0.000015407 -0.000001936 0.000032621 0.000018494 -0.000006606 0.000018143 -0.000005036 0.000010978 0.000005833 0.000033284 0.000005305 -0.000017607 -0.000002496 0.000013073 0.000018499 -0.000001313 -0.000028595 0.000006038 0.000008330 0.000008210 -0.000002997 0.000009714 -0.000004693 -0.000003027 -0.000000390 0.000015053 0.000014786 -0.000001543 0.000004057 0.000005494 -0.000023439 -0.000015785 0.000030802 0.000000153 0.000029036 -0.000018899 -0.000005674 0.000003652 -0.000004615 -0.000012934 -0.000022928 0.000016486 -0.000025099 0.000035433 0.000022115 -0.000003599 -0.000009792 -0.000002644 0.000027957 0.000039301 0.000020736 0.000006857 -0.000010906 -0.000009730 -0.000009854 -0.000002442 0.000000586 0.000008175 0.000000562 -0.000005958 0.000004733 -0.000002520 0.000000585 0.000010715 0.000016374 0.000003460 -0.000004183 -0.000004988 -0.000006137 0.000001709 0.000015067 0.000004667 0.000007639 -0.000016874 0.000019761 0.000004724 0.000003694 0.000003251 256.16879999999986 AuxInfo=1/0/N:15,12,16,17,18,19,9,10,6,7,13,8,20,11,14,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,13.3,15.3,19.1/rA:42OOO1OCCCCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;;s6s8;s7s8;s5;s11;s8;s2s3s11;s12;s13;s13;s16;s17;s4s18s19;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s12;s1;s15;s15;s15;s16;s17;s18;s19;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000157862 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H22O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:15,12,16,17,18,19,9,10,6,7,13,8,20,11,14,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,13.3,15.3,19.1/rA:42OOO1OCCCCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;;s6s8;s7s8;s5;s11;s8;s2s3s11;s12;s13;s13;s16;s17;s4s18s19;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s12;s1;s15;s15;s15;s16;s17;s18;s19;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21730.inp" -scrdir="/scratch/" chk=000157862-Freq.chk nprocshared=12 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 000157862 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 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 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 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 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 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| 0.000350 0.000079 0.087512 0.026680 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.667158e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1562.1133489015 244 568 244 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:15,12,16,17,18,19,9,10,6,7,13,8,20,11,14,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,13.3,15.3,19.1/rA:42OOO1OCCCCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;;s6s8;s7s8;s5;s11;s8;s2s3s11;s12;s13;s13;s16;s17;s4s18s19;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s12;s1;s15;s15;s15;s16;s17;s18;s19;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.324291 0.000000 2.845026 2.311770 0.000000 8.624545 11.749107 10.933922 0.000000 1.476552 3.612872 2.999682 8.637536 0.000000 2.488149 3.699315 3.387090 8.051010 1.556780 0.000000 2.407766 4.862668 4.479649 8.055126 1.546154 2.540653 0.000000 3.611762 6.151946 5.703257 5.784694 3.033559 2.560523 2.572607 0.000000 3.019051 5.215847 4.605597 6.545205 2.574055 1.543350 2.974189 1.554188 0.000000 2.961030 6.092591 5.461899 6.543353 2.566727 2.962919 1.545069 1.553801 2.530029 0.000000 2.504674 2.432393 2.475768 10.174073 1.579830 2.569037 2.577161 4.465238 3.958300 3.963103 0.000000 3.022648 3.387916 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4.050409 3.087989 2.460190 3.084472 3.805023 2.594513 0.000000 3.946684 6.962801 6.464429 6.374944 3.518376 3.969736 2.181806 2.192705 3.497636 1.106892 4.753328 5.148975 2.784899 6.014443 6.612981 3.575428 3.440053 4.665313 4.559280 5.073288 5.016022 4.209687 2.502638 2.507586 2.511200 4.351947 3.802123 1.781429 0.000000 3.446827 2.424134 3.309750 10.355118 2.199946 2.786354 2.825559 4.570488 4.208999 4.230080 1.105478 2.186128 6.096595 2.129558 2.879139 6.949364 6.926178 8.342110 8.321783 8.946946 3.150136 2.503992 2.538281 3.226261 4.378063 4.868301 4.785326 4.810195 4.895041 0.000000 2.591828 3.957535 3.039845 10.896285 2.773017 4.221078 3.313418 5.590331 5.263349 4.577219 2.179079 1.105666 6.906912 2.822842 2.192118 8.102540 7.201965 9.338482 8.560809 9.537924 4.426683 4.717682 3.869896 2.813452 5.945128 6.240424 5.211804 4.506841 5.226286 3.084656 0.000000 3.421595 4.241576 4.187932 10.747981 2.865849 4.279474 2.736591 5.279727 5.335050 4.205264 2.168719 1.104991 6.666816 3.450065 2.170107 7.654898 7.246422 8.955756 8.605235 9.375244 4.808753 4.411335 2.830856 2.170377 5.346161 6.294753 5.599334 4.512582 4.588122 2.465412 1.777036 0.000000 0.998631 3.874201 2.022145 9.294627 2.016217 2.743808 3.274399 4.357549 3.464389 3.904633 2.579412 3.153997 5.488750 2.517035 4.325184 6.810174 5.556107 7.939506 6.882857 7.967201 2.587112 3.703959 4.126754 3.469804 5.003320 4.316739 3.072228 3.580500 4.921352 3.603050 2.659084 3.829214 0.000000 4.585318 2.978031 3.168168 12.965359 4.350851 5.367311 5.191043 7.349050 6.771002 6.636693 2.928663 2.207949 8.803654 2.706002 1.105489 9.887901 9.280003 11.216911 10.679513 11.572109 5.242342 5.536956 5.341404 4.942161 7.457526 7.529009 6.904110 6.776214 7.317644 3.344821 2.541997 3.103492 4.244595 0.000000 5.062019 3.225256 4.212652 12.785057 4.347752 5.322451 4.803038 7.049190 6.745905 6.345314 2.844457 2.203713 8.554364 3.263187 1.105774 9.457053 9.261911 10.835906 10.663956 11.381136 5.470013 5.174094 4.593266 4.597244 6.914301 7.480937 7.131198 6.750085 6.847256 2.681750 3.118129 2.562634 5.015602 1.785085 0.000000 5.062860 4.429769 4.568264 13.119629 4.803507 6.097239 5.133058 7.598918 7.370911 6.602403 3.551295 2.187499 9.018170 4.010624 1.104990 10.054852 9.514184 11.367566 10.887394 11.742835 6.266011 6.221422 5.211899 4.572893 7.671196 8.257531 7.533927 6.770806 7.047823 3.848338 2.552380 2.477814 5.031865 1.781544 1.787897 0.000000 6.374632 8.325957 8.281403 4.570586 5.646323 4.925024 4.945510 2.764727 3.875285 3.882148 6.882558 7.900473 2.176714 7.778804 9.232133 1.097091 3.426025 2.166339 3.911393 3.426096 5.793982 4.726125 4.768684 5.816218 2.336606 3.731635 4.564546 4.567281 3.742192 6.673232 8.191906 7.549338 7.099380 9.792308 9.188017 9.938112 0.000000 4.137724 7.835064 6.589323 4.640026 4.557900 4.350177 4.341616 2.778416 3.040773 3.029876 6.131910 6.851970 2.182577 6.732627 8.365504 3.429278 1.096326 3.918749 2.164019 3.430469 4.885255 5.116123 5.121413 4.843888 3.838960 3.528021 2.424220 2.409164 3.516938 6.641434 6.528989 6.802096 4.775057 8.675541 8.836973 8.947550 4.341460 0.000000 8.218987 10.642378 10.327398 2.599896 7.788681 7.069351 7.083840 4.756072 5.742367 5.746323 9.168750 10.127581 3.468996 9.999404 11.538815 2.192121 3.916542 1.094132 3.435102 2.165615 7.824763 7.054910 7.089888 7.834057 4.705873 5.469185 6.095403 6.094398 5.477256 9.083236 10.265836 9.770082 8.939889 12.073760 11.587847 12.198178 2.516123 5.012668 0.000000 6.613237 10.239493 9.004142 2.745026 7.016835 6.660130 6.654495 4.745772 5.196085 5.188643 8.596013 9.308923 3.459408 9.185490 10.833615 3.912724 2.179582 3.447307 1.098404 2.186454 7.156556 7.301077 7.310676 7.120150 5.588513 5.315279 4.691368 4.679299 5.308257 9.036773 8.971252 9.181696 7.210618 11.162657 11.287336 11.381467 5.009794 2.489339 4.341618 0.000000 4.856497 0.997494 2.379896 12.289197 4.352486 4.308066 5.710628 6.842417 5.751642 6.862122 3.295172 4.164361 8.230942 1.965619 3.989398 9.184923 8.805709 10.488368 10.154374 10.924587 3.635519 4.312076 5.763792 6.109381 6.849755 6.050313 6.019638 7.119127 7.788246 3.409181 4.577923 5.104624 4.236106 3.380308 3.953685 5.023611 9.027752 8.336024 11.276096 10.707119 0.000000 8.760524 12.096916 11.105293 0.989240 8.936127 8.414197 8.413939 6.235574 6.892896 6.888278 10.501325 11.291670 4.726758 11.163426 12.814444 4.419119 3.939273 3.244134 2.539863 1.986676 8.974111 8.845386 8.862410 8.949989 6.787480 6.774882 6.640342 6.630575 6.771315 10.777098 11.075418 11.061245 9.397495 13.216059 13.152881 13.382889 5.373564 4.651482 3.570768 2.380875 12.599174 0.000000 C16H22O4 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 0 256.16879999999986 AuxInfo=1/0/N:15,12,16,17,18,19,9,10,6,7,13,8,20,11,14,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,13.3,15.3,19.1/rA:42OOO1OCCCCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;;s6s8;s7s8;s5;s11;s8;s2s3s11;s12;s13;s13;s16;s17;s4s18s19;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s12;s1;s15;s15;s15;s16;s17;s18;s19;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0557970 0.1214503 0.1194301 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= 13530 NPrTT= 68382 LenC2= 11516 LenP2D= 36829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.13D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 229 231 231 231 232 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -922.176889766621 -922.211158211132 -0.034268444511 -922.510680245133 -0.299522034001 -922.242354269361 0.268325975772 -922.610897958046 -0.368543688685 -922.633695500269 -0.022797542223 -922.635460169415 -0.001764669146 -922.635658424122 -0.000198254706 -922.635671030128 -0.000012606006 -922.635667063410 0.000003966718 -922.635666795977 0.000000267433 -922.635667504908 -0.000000708931 -922.635667545745 -0.000000040837 -922.635667573846 -0.000000028101 -922.635667576362 -0.000000002517 -922.635667576515 -0.000000000153 -922.635667576527 -0.000000000012 -922.635667577 17 9.180642100072e+02 -5.277618789999e+03 1.874805563514e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454275977. IVT= 202042 IEndB= 202042 NGot= 2818572288 MDV= 2371649252 LenX= 2371649252 LenY= 2371589275 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= 29890 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= 2818571620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454086276. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 3.22D+02 1.10D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.08D+02 2.85D+00. 126 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 3.34D-01 5.52D-02. 126 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 1.08D-04 9.00D-04. 72 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 1.60D-08 1.65D-05. 4 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 1.69D-12 1.98D-07. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 1.05D-15 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 582 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.282 -0.511 136.066 -7.556 -3.932 162.731 369.051 -5.365 219.882 -15.973 -18.552 352.326 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3083.500S 2017-08-30T23:41:45.000+02:00 -18.82677 -18.78725 -18.78317 -18.74409 -10.05112 -9.96228 -9.96169 -9.92774 -9.90532 -9.90475 -9.90173 -9.90087 -9.90039 -9.89940 -9.89794 -9.89354 -9.89193 -9.88948 -9.88598 -9.88454 -1.03314 -0.96381 -0.95166 -0.91638 -0.77526 -0.75590 -0.73491 -0.68932 -0.67356 -0.67154 -0.65981 -0.63245 -0.58660 -0.56029 -0.55581 -0.55026 -0.52929 -0.51179 -0.49461 -0.48661 -0.46191 -0.44523 -0.43132 -0.42828 -0.42532 -0.40961 -0.40212 -0.39271 -0.38444 -0.37716 -0.37236 -0.37015 -0.36248 -0.36128 -0.35163 -0.34831 -0.34113 -0.33139 -0.32838 -0.31728 -0.31382 -0.30869 -0.30452 -0.29674 -0.29182 -0.29000 -0.28740 -0.28013 -0.26793 -0.26233 -0.26054 -0.23960 -0.22271 -0.21073 -0.18661 -0.06790 -0.03473 -0.01887 0.02521 0.03615 0.06260 0.08068 0.08863 0.09745 0.10289 0.10326 0.10871 0.11242 0.11675 0.12033 0.13115 0.13526 0.13862 0.14234 0.14634 0.15279 0.15669 0.15958 0.16499 0.16901 0.17449 0.18180 0.18415 0.18927 0.19414 0.19766 0.20328 0.20787 0.20975 0.21527 0.22084 0.22261 0.23224 0.23324 0.24777 0.25563 0.27101 0.27772 0.28407 0.28556 0.29027 0.29583 0.30150 0.31119 0.31708 0.32454 0.33449 0.33771 0.34325 0.34516 0.34991 0.36028 0.37479 0.37641 0.38183 0.39049 0.39724 0.40517 0.40970 0.41465 0.41812 0.43324 0.43708 0.44100 0.44941 0.45528 0.46473 0.47407 0.48266 0.48406 0.48628 0.49239 0.50444 0.50925 0.51467 0.52512 0.53125 0.55055 0.56329 0.58334 0.59042 0.60208 0.62479 0.62789 0.65663 0.65724 0.67567 0.68959 0.70754 0.70875 0.73725 0.75010 0.75383 0.77196 0.77649 0.80710 0.81228 0.82988 0.85088 0.85984 0.86874 0.87975 0.89112 0.90758 0.91651 0.93360 0.95149 0.96149 0.96428 0.97047 0.99478 1.01319 1.02044 1.04002 1.04859 1.05250 1.06475 1.06758 1.08003 1.09976 1.11147 1.12227 1.12912 1.17175 1.17891 1.18508 1.19277 1.20188 1.23268 1.25451 1.26030 1.27702 1.29131 1.30713 1.35653 1.36726 1.45068 1.47567 1.50531 1.51240 1.64971 1.72235 1.73731 1.80843 22.32232 22.40464 22.51364 22.54363 22.57943 22.58230 22.61965 22.62363 22.65306 22.66152 22.68236 22.68420 22.70881 22.71936 22.73018 22.78818 41.45659 41.52336 41.53812 41.58925 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 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 -0.485519 -0.400963 -0.262676 -0.436819 0.356483 -0.518051 -0.515260 -0.208885 -0.445686 -0.469007 -0.204628 -0.403852 0.567549 0.142163 -0.705669 -0.463761 -0.378717 -0.347392 -0.411786 0.274749 0.225355 0.201746 0.199422 0.229636 0.196006 0.211164 0.219014 0.232601 0.211064 0.246365 0.240117 0.226738 0.353980 0.224649 0.217768 0.221606 0.232669 0.237172 0.246919 0.215415 0.376928 0.351392 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C C C C C C C C C C C -0.131539 -0.024035 -0.262676 -0.085427 0.356483 -0.090950 -0.086202 -0.012879 -0.015508 -0.025342 0.041737 0.063003 0.567549 0.142163 -0.041645 -0.231093 -0.141544 -0.100473 -0.196371 0.274749 0.00000 8.85238579e-01 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