Gaussian 09 GINC-KIMIK2028 CBGUSER 000183920 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 252.18009999999987 0 1 AuxInfo=1/0/N:16,18,20,10,14,11,8,7,17,9,15,19,12,5,13,6,4,3,2,1/CRV:5.3,9.3,10.3,11.3,12.3,13.3,15.3,18.1/rA:42OOO1CCCCCC3CCC3C3C3C3CC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s5;s5;s4;s6;s8;s2s7s12;s9s11;s12;s9;s2s15;s15;s1s3;s19;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s14;s16;s16;s16;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23358.inp" -scrdir="/scratch/" chk=000183920.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000183920 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 12 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 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 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 R44 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 14 15 15 16 16 16 17 18 18 18 19 20 20 20 6 19 13 17 19 5 6 7 10 8 9 21 11 22 13 23 24 12 25 26 14 16 27 28 29 14 30 31 13 15 32 17 18 33 34 35 36 37 38 39 20 40 41 42 1.4727 1.3747 1.3949 1.4086 1.2098 1.57 1.5543 1.5595 1.532 1.5502 1.5143 1.1247 1.5307 1.1134 1.4729 1.1096 1.1145 1.4844 1.1082 1.1095 1.3425 1.4974 1.0962 1.0974 1.096 1.4952 1.1092 1.1141 1.3773 1.4459 1.0891 1.3756 1.477 1.0985 1.0982 1.0991 1.0632 1.1005 1.0983 1.1003 1.4887 1.1015 1.1016 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 6 13 5 5 5 6 6 7 4 4 4 8 8 9 1 1 1 4 4 11 4 4 4 13 13 23 5 5 5 12 12 25 5 5 14 4 4 4 27 27 28 6 6 6 14 14 30 8 8 13 2 2 7 9 9 11 12 12 17 9 9 9 33 33 34 2 2 15 15 15 15 37 37 38 1 1 3 19 19 19 40 40 41 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 19 17 6 7 10 7 10 10 8 9 21 9 21 21 4 11 22 11 22 22 13 23 24 23 24 24 12 25 26 25 26 26 14 16 16 27 28 29 28 29 29 14 30 31 30 31 31 13 15 15 7 12 12 11 32 32 17 18 18 33 34 35 34 35 35 15 36 36 37 38 39 38 39 39 3 20 20 40 41 42 41 42 42 118.4713 105.1004 106.4131 109.9687 111.7867 108.5975 110.5672 109.4263 111.554 111.6744 107.0251 113.0218 106.8038 106.31 108.4536 103.3881 108.3389 113.0512 111.2513 111.9073 108.7356 110.2995 111.1522 111.3591 110.5514 104.7249 109.7994 110.1196 110.3735 110.1975 109.9809 106.3183 122.2389 117.272 120.413 111.4919 110.9028 111.5623 107.7923 107.4346 107.4587 112.2402 109.7695 109.263 110.3634 109.6744 105.2917 121.9145 131.3982 106.686 120.5045 111.0145 128.481 124.4489 121.4812 114.067 106.2255 126.0328 127.7418 111.6416 112.5181 111.0984 106.8114 107.6399 106.8415 110.9737 112.8321 136.1942 111.0587 112.4051 111.1003 107.3668 107.2544 107.4094 121.9787 109.0994 128.9219 112.513 110.6679 110.7292 107.8208 107.8953 106.996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 6 6 17 17 13 13 6 6 6 7 7 7 10 10 10 5 5 5 7 7 7 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 7 7 7 4 4 4 9 9 9 21 21 21 4 4 8 8 21 21 1 1 1 4 4 4 22 22 22 4 4 23 23 24 24 5 5 25 25 26 26 5 5 16 16 5 5 5 14 14 14 6 6 30 30 31 31 8 8 15 15 8 8 13 13 12 12 18 18 12 12 12 17 17 17 1 1 1 3 3 3 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 6 6 6 19 19 13 13 17 17 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 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 14 14 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 4 11 22 3 20 7 12 15 36 8 9 21 8 9 21 8 9 21 1 11 22 1 11 22 1 11 22 13 23 24 13 23 24 13 23 24 27 28 29 27 28 29 27 28 29 12 25 26 12 25 26 12 25 26 14 16 14 16 14 16 14 30 31 14 30 31 14 30 31 2 12 2 12 2 12 13 15 13 15 13 15 11 32 11 32 33 34 35 33 34 35 9 32 9 32 9 32 2 7 2 7 17 18 17 18 2 36 2 36 37 38 39 37 38 39 40 41 42 40 41 42 101.3192 -138.4334 -19.5555 -1.1943 178.8687 -179.9041 0.0604 -0.0486 179.8478 -178.945 -51.3944 64.5658 63.6188 -168.8307 -52.8704 -58.1385 69.412 -174.6277 175.6809 61.6471 -65.2628 -65.9763 179.9898 53.08 54.0942 -59.9396 173.1506 -43.4511 -165.8303 78.4666 -159.5206 78.1003 -37.6029 79.7018 -42.6773 -158.3804 73.6585 -166.2146 -46.4628 -167.9829 -47.856 71.8958 -48.4105 71.7164 -168.5319 -48.0012 -169.5136 73.4055 -174.8215 63.6661 -53.4148 68.6227 -52.8897 -169.9706 24.5964 -158.5662 151.3529 -31.8097 -91.7995 85.0379 -158.3158 78.5598 -36.4313 -41.2576 -164.3819 80.627 85.3046 -37.8197 -152.8109 -165.8845 14.1578 -44.1491 135.8933 71.8329 -108.1247 17.3286 -163.1576 138.7944 -41.6919 -104.3132 75.2005 -2.8198 177.8374 -179.5601 1.097 -46.5291 -166.6172 73.6382 130.3691 10.281 -109.4636 10.6764 -169.9374 133.4661 -47.1477 -110.9732 68.413 179.5696 -0.4695 -0.0496 179.9113 -179.5512 0.4752 0.0179 -179.9557 0.0195 -179.8424 179.9926 0.1306 60.5153 -179.1727 -58.7768 -119.4527 0.8593 121.2552 0.643 -120.0494 121.4742 -179.2883 60.0193 -58.4571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 12281 LenP2D= 39765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.23D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00179 0.00334 0.00366 0.00404 0.00612 0.00706 0.00782 0.01168 0.01185 0.01279 0.01368 0.01530 0.01657 0.01873 0.02070 0.02219 0.02645 0.03197 0.03680 0.04065 0.04443 0.04516 0.04672 0.04888 0.05095 0.05137 0.05358 0.05494 0.05587 0.05641 0.05843 0.05880 0.06189 0.06966 0.07125 0.07151 0.07217 0.07303 0.07342 0.07363 0.07498 0.08972 0.09051 0.09128 0.09363 0.09800 0.10618 0.14090 0.14812 0.15249 0.15685 0.15965 0.15987 0.15994 0.16000 0.16004 0.16013 0.16027 0.16047 0.16073 0.16105 0.16379 0.16533 0.17255 0.19091 0.19864 0.21345 0.23593 0.23979 0.24423 0.24665 0.24785 0.25081 0.25313 0.26374 0.27049 0.27126 0.28652 0.29001 0.29565 0.30590 0.30985 0.31190 0.32042 0.32242 0.32481 0.32616 0.32664 0.32757 0.32776 0.32848 0.32945 0.33327 0.33412 0.33527 0.33562 0.33655 0.33689 0.33805 0.33863 0.33877 0.33988 0.34074 0.34206 0.34595 0.34705 0.34926 0.35113 0.36543 0.37735 0.38566 0.40966 0.41869 0.43884 0.46401 0.49432 0.50330 0.54145 0.93808 RFO step: Lambda=-3.53053648D-08. 1 2 3 0.00075992 0.00000103 0.00000000 0.00000099 0.00000002 0.00000002 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 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 2.83677 2.64765 2.66194 2.67514 2.36605 2.98313 2.93150 2.95896 2.93125 2.94976 2.89933 2.10758 2.89664 2.09183 2.82339 2.09147 2.09663 2.85126 2.09154 2.09698 2.57512 2.86971 2.08569 2.08708 2.08664 2.86630 2.09248 2.09551 2.61167 2.75422 2.07648 2.61712 2.84710 2.09446 2.08583 2.09147 2.05275 2.09157 2.08540 2.09139 2.86074 2.08357 2.07774 2.08783 2.05991 1.84620 1.85353 1.90463 1.94781 1.90669 1.93476 1.91510 1.94165 1.96493 1.85908 1.97490 1.84484 1.86879 1.91444 1.86854 1.87431 1.96608 1.90669 1.93127 1.89154 1.91569 1.92230 1.93258 1.94018 1.86169 1.91310 1.91312 1.92007 1.92904 1.93400 1.85379 2.12439 2.05038 2.10693 1.93247 1.91928 1.94737 1.88438 1.88633 1.89230 1.92918 1.91161 1.91342 1.92152 1.93475 1.85179 2.12204 2.28752 1.87359 2.12063 1.92282 2.23960 2.17066 2.07913 2.03326 1.85075 2.21157 2.22086 1.94018 1.93853 1.95539 1.88279 1.86171 1.88162 1.93141 2.01732 2.33446 1.94331 1.94571 1.94435 1.87898 1.86898 1.87891 2.16129 1.92135 2.20053 1.92843 1.91525 1.91531 1.92465 1.87434 1.90535 1.93983 -2.20496 -0.13039 -0.00723 3.14000 3.12643 0.00114 -0.00273 3.13756 -3.07818 -0.84039 1.20277 1.15163 -2.89376 -0.85060 -0.96786 1.26993 -2.97009 -3.06829 1.13554 -1.01819 -1.01629 -3.09565 1.03380 1.09619 -0.98316 -3.13690 -0.80155 -2.91411 1.32439 -2.82110 1.34953 -0.69517 1.33769 -0.77487 -2.81957 1.28297 -2.91923 -0.81882 -2.93795 -0.85696 1.24344 -0.83044 1.25055 -2.93223 -0.84203 -2.96217 1.28875 -3.07445 1.08860 -0.94367 1.16903 -0.95112 -2.98338 0.32353 -2.87618 2.54376 -0.65594 -1.71386 1.36962 -2.94132 1.22174 -0.80343 -0.83544 -2.95557 1.30245 1.30455 -0.81557 -2.84074 -2.85642 0.26567 -0.75433 2.36775 1.31184 -1.84926 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-0.00001 -0.00002 -0.00006 -0.00004 -0.00005 0.00000 0.00003 0.00002 -0.00015 -0.00014 -0.00018 -0.00014 -0.00013 -0.00017 -0.00011 -0.00010 -0.00014 -0.00012 0.00000 -0.00011 0.00001 -0.00016 -0.00005 -0.00007 -0.00004 -0.00013 -0.00012 -0.00009 -0.00018 -0.00004 -0.00001 -0.00010 0.00014 0.00021 0.00026 0.00033 0.00023 0.00030 0.00024 0.00013 0.00019 0.00008 0.00027 0.00016 0.00000 -0.00008 -0.00012 -0.00019 0.00060 0.00058 0.00057 0.00072 0.00069 0.00069 0.00012 0.00019 0.00014 0.00021 0.00019 0.00026 -0.00024 -0.00030 -0.00015 -0.00022 0.00026 0.00040 0.00016 0.00030 -0.00011 -0.00019 -0.00026 -0.00033 0.00303 0.00300 0.00301 0.00320 0.00317 0.00318 0.00020 0.00037 -0.00011 0.00022 0.00039 -0.00009 2.83684 2.64753 2.66193 2.67511 2.36603 2.98317 2.93155 2.95896 2.93123 2.94980 2.89920 2.10758 2.89661 2.09183 2.82340 2.09145 2.09665 2.85128 2.09153 2.09697 2.57511 2.86973 2.08569 2.08708 2.08665 2.86638 2.09246 2.09549 2.61167 2.75421 2.07647 2.61714 2.84710 2.09447 2.08583 2.09148 2.05275 2.09159 2.08541 2.09137 2.86074 2.08365 2.07772 2.08780 2.05997 1.84621 1.85355 1.90457 1.94778 1.90673 1.93472 1.91518 1.94166 1.96490 1.85913 1.97493 1.84479 1.86878 1.91440 1.86853 1.87429 1.96608 1.90675 1.93128 1.89154 1.91579 1.92225 1.93256 1.94015 1.86169 1.91304 1.91310 1.92007 1.92907 1.93401 1.85384 2.12448 2.05023 2.10699 1.93248 1.91931 1.94738 1.88438 1.88631 1.89227 1.92911 1.91167 1.91341 1.92150 1.93475 1.85185 2.12203 2.28752 1.87360 2.12061 1.92281 2.23962 2.17064 2.07912 2.03330 1.85074 2.21160 2.22084 1.94014 1.93858 1.95535 1.88280 1.86173 1.88162 1.93141 2.01733 2.33444 1.94334 1.94569 1.94435 1.87895 1.86899 1.87893 2.16134 1.92121 2.20061 1.92837 1.91535 1.91525 1.92449 1.87414 1.90571 1.93909 -2.20573 -0.13117 -0.00714 3.14011 3.12658 0.00123 -0.00271 3.13765 -3.07809 -0.84028 1.20289 1.15171 -2.89367 -0.85049 -0.96782 1.26998 -2.97002 -3.06828 1.13559 -1.01820 -1.01633 -3.09565 1.03375 1.09625 -0.98308 -3.13686 -0.80161 -2.91421 1.32425 -2.82117 1.34942 -0.69531 1.33760 -0.77500 -2.81973 1.28293 -2.91924 -0.81884 -2.93801 -0.85700 1.24340 -0.83044 1.25057 -2.93221 -0.84218 -2.96231 1.28857 -3.07459 1.08847 -0.94384 1.16892 -0.95121 -2.98352 0.32341 -2.87618 2.54365 -0.65594 -1.71402 1.36957 -2.94139 1.22170 -0.80356 -0.83557 -2.95566 1.30227 1.30451 -0.81558 -2.84084 -2.85628 0.26588 -0.75407 2.36808 1.31206 -1.84897 0.27682 -2.87417 2.38732 -0.76368 -1.84557 1.28662 -0.00781 3.11615 -3.08954 0.03441 -0.95111 -3.04772 1.13004 2.13310 0.03649 -2.06894 0.25343 -2.87095 2.36770 -0.75668 -1.87187 1.28693 3.13476 0.01083 0.00060 -3.12334 -3.13542 0.00961 -0.00222 -3.14037 0.00306 -3.13699 3.14118 0.00113 1.03420 3.13289 -1.05094 -2.10324 -0.00455 2.09481 -0.84961 -2.97539 1.21369 2.29779 0.17202 -1.92209 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.004786 0.000760 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.207299e-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 R44 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 14 15 15 16 16 16 17 18 18 18 19 20 20 20 6 19 13 17 19 5 6 7 10 8 9 21 11 22 13 23 24 12 25 26 14 16 27 28 29 14 30 31 13 15 32 17 18 33 34 35 36 37 38 39 20 40 41 42 1.5012 1.4011 1.4086 1.4156 1.2521 1.5786 1.5513 1.5658 1.5512 1.5609 1.5343 1.1153 1.5328 1.107 1.4941 1.1068 1.1095 1.5088 1.1068 1.1097 1.3627 1.5186 1.1037 1.1044 1.1042 1.5168 1.1073 1.1089 1.382 1.4575 1.0988 1.3849 1.5066 1.1083 1.1038 1.1068 1.0863 1.1068 1.1035 1.1067 1.5138 1.1026 1.0995 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 6 13 5 5 5 6 6 7 4 4 4 8 8 9 1 1 1 4 4 11 4 4 4 13 13 23 5 5 5 12 12 25 5 5 14 4 4 4 27 27 28 6 6 6 14 14 30 8 8 13 2 2 7 9 9 11 12 12 17 9 9 9 33 33 34 2 2 15 15 15 15 37 37 38 1 1 3 19 19 19 40 40 41 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 19 17 6 7 10 7 10 10 8 9 21 9 21 21 4 11 22 11 22 22 13 23 24 23 24 24 12 25 26 25 26 26 14 16 16 27 28 29 28 29 29 14 30 31 30 31 31 13 15 15 7 12 12 11 32 32 17 18 18 33 34 35 34 35 35 15 36 36 37 38 39 38 39 39 3 20 20 40 41 42 41 42 42 118.0243 105.7795 106.1994 109.1274 111.6011 109.2455 110.8536 109.7274 111.2481 112.5822 106.5172 113.1536 105.7018 107.0737 109.6893 107.0594 107.3901 112.648 109.245 110.6538 108.3775 109.7607 110.1398 110.7285 111.1643 106.6673 109.6128 109.6138 110.0117 110.5256 110.8102 106.2144 121.7187 117.478 120.7184 110.7224 109.9666 111.5759 107.967 108.0788 108.4206 110.5338 109.527 109.6312 110.095 110.8531 106.1 121.5841 131.0652 107.349 121.5029 110.1696 128.3197 124.3699 119.1255 116.4975 106.0402 126.7134 127.2461 111.1641 111.0696 112.0354 107.8759 106.6682 107.8091 110.6614 115.5837 133.7549 111.3433 111.4807 111.4029 107.6578 107.0849 107.6535 123.8327 110.0851 126.0813 110.4909 109.7357 109.739 110.2742 107.3917 109.1683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 6 6 17 17 13 13 6 6 6 7 7 7 10 10 10 5 5 5 7 7 7 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 7 7 7 4 4 4 9 9 9 21 21 21 4 4 8 8 21 21 1 1 1 4 4 4 22 22 22 4 4 23 23 24 24 5 5 25 25 26 26 5 5 16 16 5 5 5 14 14 14 6 6 30 30 31 31 8 8 15 15 8 8 13 13 12 12 18 18 12 12 12 17 17 17 1 1 1 3 3 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 6 6 6 19 19 13 13 17 17 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 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 14 14 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 4 11 22 3 20 7 12 15 36 8 9 21 8 9 21 8 9 21 1 11 22 1 11 22 1 11 22 13 23 24 13 23 24 13 23 24 27 28 29 27 28 29 27 28 29 12 25 26 12 25 26 12 25 26 14 16 14 16 14 16 14 30 31 14 30 31 14 30 31 2 12 2 12 2 12 13 15 13 15 13 15 11 32 11 32 33 34 35 33 34 35 9 32 9 32 9 32 2 7 2 7 17 18 17 18 2 36 2 36 37 38 39 37 38 39 40 41 42 40 41 111.1441 -126.3347 -7.4706 -0.4141 179.9086 179.1313 0.0655 -0.1566 179.769 -176.3669 -48.151 68.9137 65.9838 -165.8003 -48.7356 -55.4543 72.7615 -170.1737 -175.7998 65.0618 -58.3383 -58.2291 -177.3675 59.2324 62.8073 -56.3311 -179.7312 -45.9252 -166.9659 75.8818 -161.6371 77.3222 -39.83 76.6437 -44.397 -161.5492 73.5088 -167.2594 -46.9149 -168.3322 -49.1005 71.244 -47.5808 71.651 -168.0045 -48.2446 -169.7199 73.8397 -176.1527 62.372 -54.0684 66.9804 -54.4949 -170.9352 18.5367 -164.7929 145.7468 -37.5828 -98.1969 78.4734 -168.5252 70.0007 -46.0329 -47.8674 -169.3415 74.6249 74.7454 -46.7287 -162.7623 -163.6606 15.2217 -43.2201 135.6622 75.1627 -105.955 15.8471 -164.6854 136.7724 -43.7601 -105.7589 73.7086 -0.4474 178.5465 -177.0111 1.9828 -54.5291 -174.6545 64.7137 122.1763 2.0509 -118.5809 14.5136 -164.5043 135.6513 -43.3666 -107.2612 73.7209 179.6224 0.6377 0.043 -178.9417 -179.6614 0.5277 -0.1367 -179.9475 0.1816 -179.7255 179.9912 0.0841 59.0815 179.3297 -60.3868 -120.6902 -0.442 119.8415 -48.6906 -170.4984 69.5454 131.6411 9.8333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18009999999987 AuxInfo=1/0/N:16,18,20,10,14,11,8,7,17,9,15,19,12,5,13,6,4,3,2,1/CRV:5.3,9.3,10.3,11.3,12.3,13.3,15.3,18.1/rA:42OOO1CCCCCC3CCC3C3C3C3CC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s5;s5;s4;s6;s8;s2s7s12;s9s11;s12;s9;s2s15;s15;s1s3;s19;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s14;s16;s16;s16;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.374432 0.000000 2.261608 5.149444 0.000000 2.456384 3.776382 3.553420 0.000000 3.806198 4.159927 4.660707 1.569997 0.000000 1.472702 4.998133 2.730796 1.554301 2.501955 0.000000 2.965534 2.490229 3.146720 1.559500 2.563050 2.528628 0.000000 5.029763 3.694914 5.828557 2.580002 1.550234 3.905156 3.080466 0.000000 4.210197 5.657509 5.423166 2.552249 1.514263 2.860398 3.906542 2.555840 0.000000 2.864499 4.281247 4.532290 1.531963 2.568498 2.536883 2.523520 3.044828 3.142356 0.000000 2.357061 6.313089 3.995694 2.573313 2.997154 1.530677 3.919160 4.424042 2.511814 3.043536 0.000000 5.203841 2.284923 5.617601 2.875690 2.483054 4.328630 2.567351 1.484387 3.842806 3.375787 5.244902 0.000000 4.388987 1.394939 4.523087 2.465187 2.780861 3.789201 1.472921 2.502421 4.271623 3.126475 5.007819 1.377334 0.000000 3.687136 6.476494 5.152443 2.881494 2.502872 2.512214 4.364884 3.770383 1.342538 3.329346 1.495236 4.926135 5.088613 0.000000 6.523073 2.294212 6.744753 4.282837 3.889364 5.736483 3.712190 2.670688 5.183574 4.633966 6.690132 1.445885 2.265223 6.330849 0.000000 5.705157 6.476294 6.854411 3.904520 2.571644 4.352636 5.126665 2.908107 1.497443 4.327544 3.879927 4.367965 5.160235 2.465800 5.480410 0.000000 6.561215 1.408602 6.471260 4.643248 4.637800 6.012215 3.634503 3.719138 6.071266 5.026320 7.183929 2.257035 2.225708 7.086480 1.375557 6.594007 0.000000 7.795291 3.730434 8.132249 5.436882 4.748264 6.895671 5.098631 3.297333 5.802337 5.672548 7.663246 2.604714 3.696490 7.061563 1.476986 5.722158 2.561413 0.000000 1.374711 5.427130 1.209756 3.346370 4.684613 2.447234 3.245257 5.859093 5.300553 3.958401 3.540206 5.759210 4.704880 4.864257 6.956951 6.790495 6.749071 8.333114 0.000000 2.333538 6.334882 2.437776 4.523777 5.979600 3.724265 4.383285 7.062514 6.533942 4.742972 4.567331 6.892946 5.777351 5.983642 8.017376 8.030217 7.690965 9.416609 1.488715 0.000000 4.101176 4.186279 4.419050 2.182590 1.124653 2.733248 2.704795 2.162435 2.124704 3.509488 3.403617 2.769336 2.928857 3.002518 4.051706 3.003269 4.692988 4.934943 4.725107 6.142449 0.000000 2.107183 5.079517 2.298319 2.215830 2.793564 1.113364 2.728884 4.239078 3.250425 3.509929 2.203235 4.559493 3.960184 3.009755 5.909276 4.646416 6.116438 7.085526 2.512485 3.960509 2.552310 0.000000 2.794452 2.722650 3.017417 2.205393 3.520148 2.928325 1.109553 3.982617 4.741041 2.642252 4.320336 3.362374 2.142675 5.013928 4.334295 6.026337 4.009599 5.760357 2.882987 3.716866 3.776732 3.272954 0.000000 3.088944 2.892746 2.508606 2.220056 2.980564 2.619729 1.114545 3.713963 4.265579 3.473731 4.106122 3.218203 2.136421 4.642129 4.271255 5.495271 4.083869 5.651983 3.009315 4.295978 2.694997 2.352543 1.761243 0.000000 5.940113 4.364849 6.599153 3.534709 2.193890 4.689735 4.002535 1.108177 2.847302 4.103639 5.072226 2.137133 3.318560 4.179719 2.922926 2.672632 4.137461 3.128033 6.743097 8.019316 2.445828 4.865886 4.979645 4.454630 0.000000 5.288757 4.248123 6.433759 2.943299 2.198123 4.298895 3.655179 1.109483 2.773165 2.830688 4.596175 2.135387 3.126249 3.880140 3.104234 2.976372 4.191707 3.519160 6.269752 7.335284 3.092111 4.861561 4.361912 4.477941 1.774803 0.000000 3.802613 3.767236 5.221725 2.186141 2.942916 3.494329 2.688032 2.841426 3.729738 1.096238 4.099779 2.893671 2.785539 4.195172 3.937399 4.683171 4.325543 4.924928 4.733158 5.451134 3.890027 4.354538 2.757227 3.777511 3.923143 2.459568 0.000000 2.417802 4.705629 4.256380 2.179618 3.515712 2.695394 2.869170 4.106089 4.024475 1.097371 3.237333 4.256669 3.729522 3.919001 5.444032 5.297425 5.622551 6.572305 3.452459 3.943408 4.338263 3.715550 2.571046 3.737154 5.177117 3.906997 1.772326 0.000000 3.377339 5.224398 5.274078 2.186836 2.730343 2.896398 3.487072 3.224897 2.755924 1.095997 2.824785 3.951690 4.000565 2.811424 5.217443 3.792367 5.817931 6.053661 4.643776 5.401823 3.788254 3.923510 3.716784 4.355584 4.148636 2.774676 1.767176 1.768362 0.000000 2.756326 7.131520 4.045457 3.511864 3.869052 2.173004 4.689786 5.368003 3.296080 4.110412 1.109236 6.171232 5.866330 2.149514 7.613014 4.538296 8.061336 8.600807 3.678391 4.652211 4.034687 2.416895 5.065282 4.655885 5.920849 5.628577 5.176995 4.183603 3.917787 0.000000 2.397541 6.701712 4.451173 2.990957 3.669550 2.170123 4.343807 4.916072 3.173850 2.900605 1.114117 5.704500 5.439440 2.144457 7.122919 4.458564 7.587674 8.094015 3.709523 4.418611 4.286047 3.075518 4.518243 4.714370 5.670472 4.861359 3.975057 2.836927 2.527056 1.767346 0.000000 4.519184 7.544780 6.038790 3.956626 3.503444 3.480621 5.452025 4.643070 2.125025 4.241455 2.179474 5.901924 6.152821 1.089114 7.272691 2.693939 8.101955 7.887126 5.705913 6.734618 3.954219 3.923027 6.072923 5.709875 4.913949 4.642479 5.093450 4.766547 3.544719 2.463941 2.584303 0.000000 6.237974 6.363776 7.065235 4.297678 2.775697 4.808470 5.276988 2.911537 2.159217 4.963964 4.570413 4.252445 5.136675 3.253011 5.219222 1.098460 6.361636 5.350647 7.181464 8.515698 2.848271 4.885068 6.282277 5.510460 2.314993 3.266965 5.222518 5.973744 4.611399 5.148648 5.296110 3.555537 0.000000 6.200914 7.533510 7.428962 4.714798 3.509867 4.885683 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2.566582 3.026086 1.532834 3.927823 4.430133 2.547792 3.014100 0.000000 5.230688 2.288402 5.944607 2.892492 2.508820 4.355885 2.588998 1.508820 3.891455 3.351114 5.266940 0.000000 4.387340 1.408636 4.924523 2.481766 2.795779 3.819736 1.494072 2.524056 4.312801 3.121167 5.030213 1.382037 0.000000 3.787973 6.530951 5.071850 2.902789 2.531655 2.506236 4.387172 3.789300 1.362695 3.367695 1.516781 4.968038 5.127997 0.000000 6.553732 2.303370 7.136293 4.310099 3.927809 5.780033 3.754266 2.699992 5.240377 4.599781 6.720166 1.457470 2.288126 6.380962 0.000000 5.820057 6.552515 6.765192 3.975134 2.609618 4.362480 5.170043 2.987542 1.518583 4.477842 3.937562 4.455813 5.227625 2.505428 5.576187 0.000000 6.576922 1.415624 6.943612 4.678559 4.680541 6.069357 3.684552 3.756358 6.135023 5.005043 7.224275 2.271052 2.252284 7.146611 1.384920 6.688061 0.000000 7.865065 3.766869 8.517844 5.490593 4.816038 6.963247 5.169448 3.350069 5.882225 5.654315 7.715572 2.649441 3.749622 7.132858 1.506620 5.845247 2.591067 0.000000 1.401077 5.647897 1.252058 3.487102 4.739852 2.488549 3.401014 5.983287 5.325642 4.245770 3.554188 5.923123 4.883950 4.867796 7.152884 6.805307 6.970221 8.549918 0.000000 2.389873 6.440743 2.468175 4.665074 6.069597 3.800367 4.458288 7.204900 6.655674 5.069842 4.675697 7.020756 5.881129 6.104444 8.156938 8.162807 7.816328 9.595445 1.513837 0.000000 4.104888 4.169023 4.420222 2.176447 1.115282 2.763709 2.654691 2.150042 2.145363 3.513828 3.502425 2.755464 2.891546 3.078879 4.060858 2.990583 4.698300 4.986006 4.701165 6.131977 0.000000 2.114733 5.169583 2.302822 2.182619 2.698216 1.106951 2.759137 4.178920 3.100566 3.509386 2.184467 4.563338 3.997573 2.888733 5.947703 4.472554 6.196440 7.135384 2.501253 3.991947 2.494363 0.000000 2.745938 2.752492 3.535398 2.201929 3.517720 2.927343 1.106757 3.999963 4.769858 2.666978 4.302066 3.372718 2.151208 5.028585 4.361605 6.089253 4.043879 5.816414 3.123289 3.845352 3.727170 3.319925 0.000000 3.019337 2.966012 2.832308 2.208859 2.937381 2.633315 1.109491 3.702466 4.229985 3.494327 4.124432 3.230194 2.158750 4.632323 4.320928 5.446288 4.158521 5.726557 3.075775 4.272179 2.605530 2.400537 1.777712 0.000000 5.981194 4.389006 6.725186 3.541628 2.195770 4.694127 4.011295 1.106793 2.853576 4.092439 5.091977 2.161616 3.332725 4.198142 2.963750 2.706077 4.179289 3.201367 6.818203 8.119636 2.435488 4.787612 4.987397 4.426231 0.000000 5.363817 4.293432 6.674042 2.951613 2.203053 4.285013 3.691838 1.109674 2.796893 2.811669 4.553360 2.167390 3.166381 3.865726 3.134711 3.102136 4.238089 3.559947 6.437456 7.548299 3.078930 4.781430 4.401063 4.480074 1.772643 0.000000 3.923185 3.717875 5.644531 2.199041 2.953708 3.509685 2.699511 2.813983 3.812060 1.103700 4.079211 2.829534 2.746057 4.240340 3.854873 4.851852 4.254686 4.861443 5.038699 5.788441 3.862640 4.348727 2.779278 3.780680 3.896988 2.453883 0.000000 2.573504 4.688407 4.690806 2.189940 3.535707 2.713209 2.884897 4.098481 4.104777 1.104437 3.200707 4.229971 3.716255 3.961113 5.404430 5.449607 5.589871 6.549447 3.801871 4.340769 4.343877 3.746477 2.583487 3.763986 5.171398 3.897058 1.786047 0.000000 3.555476 5.223102 5.567614 2.210211 2.755522 2.914772 3.516608 3.203370 2.848422 1.104203 2.791483 3.928783 4.001679 2.853896 5.178861 3.971260 5.796396 6.022121 4.905793 5.751986 3.812280 3.898145 3.746822 4.374068 4.130744 2.728758 1.787124 1.791580 0.000000 2.759601 7.198233 3.873315 3.510966 3.923457 2.170327 4.707452 5.405988 3.336103 4.071668 1.107291 6.226957 5.913218 2.163518 7.683656 4.588400 8.138759 8.699625 3.564567 4.631508 4.184114 2.437158 5.039585 4.696437 5.982622 5.604999 5.149973 4.119665 3.872494 0.000000 2.563556 6.656571 4.553778 2.934498 3.643507 2.172866 4.304610 4.841725 3.196467 2.798415 1.108897 5.635793 5.385478 2.174337 7.048530 4.527882 7.527809 8.032874 3.848880 4.679593 4.325025 3.082381 4.459804 4.704044 5.613540 4.734457 3.880167 2.742654 2.418852 1.771090 0.000000 4.661615 7.603238 5.913885 3.993592 3.527295 3.496231 5.485894 4.654055 2.126491 4.309869 2.235006 5.941035 6.196439 1.098827 7.316472 2.695768 8.160369 7.944938 5.714391 6.891793 4.020484 3.810552 6.108452 5.704785 4.914579 4.624623 5.167462 4.849889 3.621346 2.502322 2.690369 0.000000 6.271378 6.518965 6.857510 4.379356 2.861403 4.774216 5.334047 3.148488 2.179417 5.145825 4.582379 4.471654 5.275105 3.250789 5.477859 1.108342 6.582114 5.684148 7.089121 8.523545 2.840019 4.642937 6.352906 5.440410 2.566557 3.562311 5.453068 6.136065 4.818498 5.137272 5.327501 3.495702 0.000000 6.296450 7.608143 7.284237 4.757775 3.547843 4.878938 6.067377 4.060489 2.174761 5.168977 4.130774 5.538384 6.258359 2.615608 6.669867 1.103774 7.782176 6.895721 7.300275 8.629974 3.909929 4.993336 6.935813 6.307133 3.793810 4.058078 5.655916 6.051784 4.506397 4.602157 4.672859 2.332559 1.788232 0.000000 6.356633 6.485227 7.484990 4.282450 2.948065 4.966307 5.420156 2.764497 2.189094 4.494945 4.602998 4.253456 5.233231 3.239014 5.205709 1.106758 6.430740 5.263567 7.429166 8.722653 3.519992 5.223747 6.298070 5.867485 2.406294 2.578563 4.648000 5.533010 3.931128 5.390251 5.006627 3.449014 1.776801 1.786192 0.000000 7.472126 2.124159 7.721926 5.708873 5.762181 7.067310 4.608935 4.819734 7.219518 5.985516 8.266921 3.349860 3.255216 8.228634 2.275693 7.740717 1.086267 3.076105 7.767488 8.509848 5.734905 7.169918 4.832365 5.009937 5.175156 5.258533 5.187670 6.488464 6.803506 9.167632 8.549348 9.245881 7.595782 8.838451 7.452010 0.000000 8.141557 4.373912 8.648071 5.717251 4.771045 7.088366 5.510788 3.365277 5.703274 6.078167 7.766456 2.987073 4.182884 7.027310 2.169967 5.446225 3.314807 1.106811 8.801833 9.965595 4.792231 7.136327 6.307656 5.923849 2.863155 3.730522 5.430140 7.051510 6.354258 8.691473 8.202093 7.769025 5.112699 6.471858 4.906374 3.837558 0.000000 8.711311 4.118792 9.266970 6.418780 5.847658 7.899481 5.919103 4.419558 6.967981 6.557095 8.732054 3.543814 4.439754 8.208552 2.169191 6.938065 2.749984 1.103548 9.317291 10.293825 5.956820 8.049464 6.470187 6.439398 4.282611 4.622655 5.696781 7.379824 6.993306 9.713066 9.033103 9.038528 6.734993 7.986565 6.349912 2.823194 1.784332 0.000000 8.000664 4.372702 8.933020 5.592043 4.926918 7.094287 5.510876 3.376447 5.816420 5.485021 7.676904 2.995883 4.187769 7.027623 2.170638 5.703545 3.311036 1.106715 8.835754 9.843605 5.317035 7.409830 6.099900 6.215077 3.287425 3.231668 4.631747 6.397242 5.701229 8.711416 7.874181 7.768361 5.713514 6.691533 4.957374 3.831027 1.780333 1.784206 0.000000 2.583192 7.218233 3.230201 5.023464 6.429621 4.033095 5.111733 7.611625 6.805356 5.209360 4.565668 7.588112 6.549569 6.067753 8.788595 8.312544 8.552615 10.179693 2.162396 1.102576 6.621662 4.388645 4.512734 5.057937 8.544444 7.831244 6.018606 4.381248 5.726338 4.424777 4.376550 6.734412 8.786441 8.667123 8.870583 9.291910 10.555524 10.929384 10.326020 0.000000 3.329867 7.028311 2.628453 5.538435 6.860681 4.620159 5.184647 8.023366 7.468323 6.088539 5.521397 7.773447 6.578585 6.926797 8.861662 8.950332 8.431310 10.325283 2.150511 1.099494 6.779795 4.595402 4.613419 4.808083 8.886378 8.457109 6.782963 5.407999 6.790514 5.340253 5.633251 7.689146 9.222002 9.409949 9.572139 9.062316 10.660969 10.983126 10.656221 1.806847 0.000000 2.732135 5.927506 3.117151 4.661259 6.166061 4.142321 4.240817 7.107930 6.922501 4.871421 5.142903 6.746197 5.539099 6.511524 7.763491 8.429449 7.303897 9.221371 2.154556 1.104834 6.308116 4.471555 3.407881 4.224749 8.087234 7.395950 5.419388 4.058437 5.673092 5.307250 5.035802 7.375659 8.811871 8.989675 8.868879 7.919560 9.700633 9.845912 9.455707 1.778920 1.796458 0.000000 0.4758450 0.2554232 0.1824504 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= 240 240 240 240 240 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 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= 12226 LenP2D= 39467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.87D-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= 238 238 238 238 238 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -885.067291169811 -885.120027431499 -0.052736261688 -885.366733929171 -0.246706497672 -884.362013758145 1.004720171026 -885.388400544490 -1.026386786345 -885.496024310468 -0.107623765978 -885.499494955885 -0.003470645417 -885.499688662808 -0.000193706923 -885.499751653494 -0.000062990686 -885.499759178147 -0.000007524653 -885.500070341943 -0.000311163796 -885.500071179521 -0.000000837578 -885.500070938203 0.000000241318 -885.500071362792 -0.000000424589 -885.500071381246 -0.000000018454 -885.500071383230 -0.000000001984 -885.500071383535 -0.000000000306 -885.500071383585 -0.000000000050 -885.500071383583 0.000000000003 -885.500071384 19 8.820079494687e+02 -5.350798011290e+03 1.939975486076e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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. 4.26251929e-03 8.90759809e-01 6.70595323e-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 6 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 0.003338163 0.005680711 0.014289189 0.000068181 -0.000974703 -0.000011601 -0.012545370 -0.019117369 -0.064350509 0.003272496 -0.001560501 -0.010852225 0.000441124 -0.005273388 -0.005992152 -0.000572268 0.006540411 0.003282785 0.010461455 -0.004271752 -0.006347393 -0.001946367 0.008911284 0.001166850 -0.007831675 0.004889773 -0.003463394 -0.000313255 0.002370264 0.006001904 0.005962144 -0.001455365 0.001788032 0.000219821 -0.010649075 -0.001938339 0.002634027 0.000489480 0.001658230 0.015307935 0.001458665 0.002013662 0.004321393 -0.004236254 0.000076990 -0.003469610 0.008674056 -0.000454620 0.005800243 -0.001711034 -0.000413974 -0.011710073 0.006052483 0.000693217 0.012288153 0.008877110 0.045158673 0.012440825 -0.012799283 0.010479306 -0.001969709 -0.001303602 0.005408052 -0.003327266 0.001164771 0.004197643 -0.001377753 0.001439670 0.001029094 -0.000431763 0.002774537 0.002865194 0.001150767 0.000493269 0.001210334 0.000727282 0.001899577 0.000037126 -0.004933407 -0.002162518 0.000548447 0.002495102 -0.003119660 0.000620181 0.000821100 0.005523584 0.001949275 -0.000464634 -0.000782602 0.000170256 -0.001048845 -0.001389805 -0.002725319 -0.001856343 0.007919148 0.000187344 -0.004320560 -0.000258394 -0.003937649 0.004031584 0.002199049 0.000759995 -0.005671262 0.000257605 0.002584404 -0.015104324 -0.010207020 -0.001171559 -0.001102559 0.003675967 -0.002562548 -0.002498280 -0.002262091 -0.000232485 -0.001057310 0.002978205 0.003215578 -0.002007614 0.002031097 -0.002050334 0.000815707 -0.000852269 -0.002792722 -0.001037253 -0.001914032 -0.002094939 0.064350509 0.008799933 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -885.512709749950 -885.512742045668 -0.000032295718 -885.512975369860 -0.000233324192 -885.512975606721 -0.000000236861 -885.512975638408 -0.000000031687 -885.512975968824 -0.000000330416 -885.512976002595 -0.000000033771 -885.512976004093 -0.000000001498 -885.512976004304 -0.000000000211 -885.512976004322 -0.000000000018 -885.512976004 10 8.811187546926e+02 -5.306501840703e+03 1.918323817138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811202 -18.800699 -18.759181 -10.030028 -9.955055 -9.940377 -9.933658 -9.922281 -9.913393 -9.910038 -9.907746 -9.905770 -9.904673 -9.902161 -9.902079 -9.897051 -9.896225 -9.895708 -9.891913 -9.877257 -1.002258 -0.997413 -0.927786 -0.788243 -0.743781 -0.725892 -0.713264 -0.681837 -0.671638 -0.662380 -0.629223 -0.617075 -0.612917 -0.586495 -0.552858 -0.529305 -0.509187 -0.486230 -0.472954 -0.461749 -0.438716 -0.436593 -0.430399 -0.413538 -0.408397 -0.401237 -0.398772 -0.387278 -0.384904 -0.375053 -0.372362 -0.370661 -0.363452 -0.358087 -0.357499 -0.347493 -0.344839 -0.338928 -0.335908 -0.333927 -0.329300 -0.319442 -0.318435 -0.307461 -0.302498 -0.297324 -0.283870 -0.276629 -0.267428 -0.245891 -0.226924 -0.219777 -0.206331 -0.183165 -0.044712 -0.015772 -0.015316 0.036536 0.052973 0.067838 0.079585 0.084645 0.093225 0.105536 0.108591 0.119754 0.121702 0.122415 0.123918 0.126278 0.131333 0.134646 0.139583 0.141179 0.142780 0.148784 0.153138 0.155265 0.158867 0.168554 0.171217 0.173343 0.176794 0.179326 0.182403 0.183101 0.188392 0.193744 0.201119 0.205884 0.213036 0.218452 0.225972 0.237243 0.241889 0.248282 0.251063 0.260814 0.262665 0.269568 0.272231 0.279921 0.288992 0.292182 0.307301 0.310401 0.317251 0.324412 0.334422 0.340740 0.342773 0.350104 0.355327 0.362396 0.369909 0.375293 0.386079 0.389838 0.393583 0.400550 0.403994 0.413009 0.419312 0.424004 0.437789 0.441737 0.450394 0.457444 0.466133 0.469461 0.476926 0.498522 0.500738 0.510040 0.518309 0.528117 0.537404 0.545944 0.551047 0.561940 0.576571 0.584186 0.590913 0.601717 0.615616 0.650901 0.657936 0.672247 0.687059 0.700245 0.714889 0.727675 0.731872 0.787869 0.795305 0.820900 0.831085 0.842692 0.862483 0.867560 0.881072 0.888878 0.900264 0.920404 0.933429 0.939363 0.945003 0.982201 0.994258 1.000611 1.016292 1.039111 1.047780 1.062325 1.064163 1.074028 1.080464 1.085517 1.090353 1.099871 1.109836 1.113586 1.118380 1.153017 1.159923 1.175395 1.187996 1.194824 1.204134 1.244280 1.264521 1.281003 1.285898 1.301988 1.327822 1.340024 1.351902 1.420807 1.464247 1.545211 1.576313 1.678502 1.778308 1.797226 22.353663 22.392929 22.492423 22.535627 22.547714 22.603990 22.608100 22.609674 22.639405 22.649066 22.662055 22.690168 22.693921 22.718719 22.732923 22.751689 22.799002 41.535291 41.540991 41.545620 29.115924 29.115554 29.117058 15.958083 15.958133 15.954022 15.955387 15.959149 15.957407 15.956183 15.954835 15.954628 15.956182 15.955308 15.955928 15.955543 15.952688 15.956452 15.955892 15.955474 2.482100 2.486658 2.796979 1.386685 1.617351 1.483908 1.532791 1.495909 1.647674 1.475047 1.479717 1.495288 1.500932 1.522244 1.572835 1.634203 1.495634 1.540129 1.537386 1.179667 1.416105 1.341768 1.326924 1.298952 1.219672 1.172316 1.588791 1.348624 1.185828 1.309765 1.195280 1.182503 1.073204 1.348046 1.143088 1.272828 1.303223 1.341459 1.431897 1.425167 1.290910 1.492626 1.470960 1.520548 1.579122 1.756346 1.763776 1.593388 1.581177 2.151041 2.414932 1.585538 1.184942 1.285667 2.250139 1.689194 1.520027 1.536799 2.126473 1.471957 1.308146 1.268839 1.150710 1.494360 1.188205 1.407740 1.165697 1.051086 1.331616 1.085562 1.116429 1.304539 1.290229 1.195536 1.299848 1.173988 1.155392 1.170713 1.211714 1.458631 1.182882 1.460849 1.577104 1.050590 1.341291 1.207299 1.541577 1.203805 1.518924 1.403938 1.502093 1.786929 1.387001 1.431803 1.374056 1.414525 1.426620 1.469371 1.519118 1.450990 1.428538 1.692660 1.783956 1.729001 1.556400 1.758857 1.604539 1.740046 1.905557 1.592865 1.911268 1.858432 1.557512 2.003120 1.796578 1.877390 1.999849 2.045130 2.168151 2.352757 2.246796 1.913489 1.623364 2.261958 2.128747 1.847784 1.803167 2.096895 1.990415 1.823806 1.974129 2.094652 2.824450 2.208161 2.223626 2.621273 2.070390 2.139878 2.130188 1.939114 1.869950 2.032090 2.456990 2.485230 2.554693 2.610405 2.373402 2.197499 2.684965 2.212803 2.299507 2.083389 2.487426 2.336551 2.555570 2.452789 2.621150 2.627180 2.812924 2.492077 2.921581 2.953433 2.931097 2.875234 2.912979 2.795656 2.848265 2.936004 2.836165 2.944343 3.126770 2.723787 2.884643 2.643513 2.937343 2.801081 2.710840 2.730915 2.703711 2.768795 2.822438 2.669556 2.778813 2.794378 2.733878 2.670811 2.756483 2.834877 2.669754 2.863219 2.781764 2.760175 2.764902 3.091675 2.756174 3.008931 3.001585 3.063779 3.059227 3.091397 3.097770 5.103947 5.186451 5.309029 57.408956 57.407214 57.408608 57.408443 57.408936 57.408161 57.403228 57.391697 57.396434 57.403414 57.395889 57.391922 57.402474 57.389915 57.390944 57.388496 57.391539 105.843521 105.844477 105.844062 8.811187546926D+02 PT13409.300S 2017-10-14T19:30:08.000+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 C 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 -0.271164 -0.225474 -0.221927 0.436433 -0.277961 -0.178676 -0.563796 -0.559825 0.430902 -0.846049 -0.514000 0.103189 0.083970 -0.429831 0.235600 -0.858802 -0.356438 -0.820564 0.296083 -0.788268 0.249192 0.293422 0.235436 0.274538 0.223551 0.236698 0.242177 0.244665 0.236819 0.219009 0.239383 0.226451 0.224683 0.233700 0.229063 0.274245 0.230137 0.231778 0.229901 0.257854 0.246961 0.246935 0.00000 -9.94038 -9.93366 -9.92228 -9.91339 -9.91004 -9.90775 -9.90577 -9.90467 -9.90216 -9.90208 -9.89705 -9.89622 -9.89571 -9.89191 -9.87726 -1.00226 -0.99741 -0.92779 -0.78824 -0.74378 -0.72589 -0.71326 -0.68184 -0.67164 -0.66238 -0.62922 -0.61707 -0.61292 -0.58650 -0.55286 -0.52930 -0.50919 -0.48623 -0.47295 -0.46175 -0.43872 -0.43659 -0.43040 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0.60172 0.61562 0.65090 0.65794 0.67225 0.68706 0.70025 0.71489 0.72768 0.73187 0.78787 0.79531 0.82090 0.83109 0.84269 0.86248 0.86756 0.88107 0.88888 0.90026 0.92040 0.93343 0.93936 0.94500 0.98220 0.99426 1.00061 1.01629 1.03911 1.04778 1.06232 1.06416 1.07403 1.08046 1.08552 1.09035 1.09987 1.10984 1.11359 1.11838 1.15302 1.15992 1.17540 1.18800 1.19482 1.20413 1.24428 1.26452 1.28100 1.28590 1.30199 1.32782 1.34002 1.35190 1.42081 1.46425 1.54521 1.57631 1.67850 1.77831 1.79723 22.35366 22.39293 22.49242 22.53563 22.54771 22.60399 22.60810 22.60967 22.63940 22.64907 22.66205 22.69017 22.69392 22.71872 22.73292 22.75169 22.79900 41.53529 41.54099 41.54562 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13241 0.85927 0.94684 0.91836 1.15980 1.07141 1.18317 0.37590 0.26900 0.36354 1.13240 0.85926 0.95672 0.89641 1.02164 1.17229 1.22288 0.18427 0.33605 0.45275 1.13254 0.85915 0.97533 0.86110 1.11822 1.20606 1.05200 0.39883 0.42352 0.22156 1.17438 0.81394 0.72085 0.53339 0.85125 0.84977 0.86473 -0.03313 -0.02369 -0.16539 1.17433 0.81394 0.71662 0.65842 0.85477 0.86168 0.90020 0.05628 0.02888 0.18682 1.17447 0.81388 0.73918 0.62564 0.83333 0.76462 0.93873 0.04010 0.00608 0.21816 1.17422 0.81407 0.71954 0.68621 0.86696 0.89510 0.93263 0.09519 0.13492 0.23657 1.17423 0.81405 0.71818 0.68841 0.86961 0.88664 0.92424 0.12238 0.15840 0.22079 1.17445 0.81396 0.75201 0.39111 0.90706 0.87566 0.77073 -0.09214 -0.16210 0.16361 1.17420 0.81424 0.71794 0.74732 0.93215 0.93009 0.85972 0.25249 0.25247 0.15014 1.17423 0.81415 0.72351 0.66799 0.90542 0.86023 0.92420 0.18493 0.05886 0.19392 1.17427 0.81389 0.74067 0.44362 0.89602 0.90148 0.82960 -0.11580 -0.01757 0.23144 1.17438 0.81386 0.75710 0.39865 0.90555 0.77556 0.85708 -0.04867 0.03404 0.23355 1.17440 0.81407 0.74246 0.57088 0.89938 0.90311 0.79396 0.10329 0.16111 0.24431 1.17433 0.81397 0.74727 0.39144 0.89804 0.89943 0.80891 -0.07757 -0.11733 0.23167 1.17420 0.81430 0.72211 0.75293 0.92080 0.89183 0.91662 0.23466 0.18645 0.23854 1.17440 0.81408 0.76056 0.52568 0.73422 0.94906 0.87502 0.11450 0.13364 0.25934 1.17418 0.81433 0.72231 0.72107 0.88976 0.91774 0.92557 0.18960 0.23280 0.22221 1.17470 0.81400 0.81352 0.22726 0.76847 0.80545 0.84663 0.11747 0.08856 0.05832 1.17417 0.81432 0.72683 0.71545 0.91227 0.90027 0.93235 0.19579 0.18168 0.20880 0.51119 0.24499 0.51104 0.20161 0.50975 0.25161 0.50939 0.22819 0.51360 0.25693 0.51236 0.24901 0.51137 0.24699 0.50957 0.25188 0.51156 0.25579 0.51130 0.26756 0.50883 0.25170 0.51632 0.26751 0.50850 0.26476 0.51107 0.26155 0.51064 0.25407 0.51304 0.22127 0.50840 0.26275 0.51026 0.26066 0.50841 0.26207 0.50403 0.24876 0.50536 0.24832 0.50278 0.24876 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 C 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 -0.279696 -0.234650 -0.248323 0.413898 -0.251947 -0.154198 -0.555398 -0.576939 0.405656 -0.830766 -0.507453 0.102384 0.098901 -0.406978 0.229838 -0.852432 -0.340499 -0.809564 0.285624 -0.761927 0.243822 0.287349 0.238639 0.262419 0.229471 0.238627 0.241634 0.238548 0.232650 0.221142 0.239467 0.216175 0.226736 0.227387 0.235284 0.265683 0.228852 0.229083 0.229516 0.247204 0.246321 0.248462 0.00000 -2.37974256e-01 8.33978032e-01 7.46386503e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6049 2.1198 1.8971 2.9083 -108.0173 -114.9630 -126.2349 -3.6636 7.2646 -4.8604 8.3878 1.4421 -9.8298 -3.6636 7.2646 -4.8604 -24.1943 -11.7572 -11.4631 14.1401 -24.2429 18.2907 -14.7020 3.3370 2.2562 -12.5864 -4547.3504 -2544.1056 -532.0749 80.7150 39.6873 51.3585 -62.1379 -27.5627 -62.2792 -1129.2335 -991.0658 -549.0014 -48.3392 18.4539 33.3794 0 -885.512976 9.118E-9 1.394E-5 6.236096,1.0721537,-7.3082497,-2.7237842,5.4010887,-3.6136038 C01 [X(C17H22O3)] -0.2379743 0.833978 0.7463865 @ -0.000015756 -0.000011701 0.000015460 -0.000005117 -0.000001808 0.000002586 -0.000007317 -0.000003730 0.000050035 -0.000009591 -0.000006659 0.000012408 -0.000015006 0.000028456 0.000005735 0.000015142 0.000014631 -0.000001578 0.000012846 0.000000527 0.000002025 -0.000011007 0.000007212 0.000008441 0.000017924 -0.000043104 0.000009056 0.000009473 -0.000008425 -0.000007584 0.000028951 -0.000016295 0.000002645 -0.000001176 -0.000015386 0.000011107 0.000001750 -0.000004832 -0.000019500 -0.000015266 0.000025437 0.000006238 -0.000001075 0.000016150 -0.000010359 -0.000015946 0.000000606 0.000010736 0.000024502 -0.000006765 -0.000038854 0.000006951 -0.000008119 -0.000012682 0.000011186 0.000027504 -0.000050425 0.000029306 -0.000002954 -0.000039416 0.000003954 0.000009935 -0.000000591 0.000012470 0.000004586 0.000008801 -0.000001202 0.000000037 -0.000006410 0.000010340 0.000000105 -0.000013142 0.000003493 0.000000400 -0.000003262 0.000000549 -0.000003193 -0.000003699 -0.000009316 -0.000002936 -0.000000953 -0.000007585 0.000002076 0.000003410 -0.000006815 0.000004398 0.000008040 -0.000007815 0.000007851 0.000018201 -0.000015497 -0.000005885 0.000009214 -0.000001266 -0.000000531 0.000001791 0.000001023 0.000000485 -0.000000763 -0.000002588 0.000006611 0.000009025 -0.000003260 0.000000540 0.000009202 -0.000003799 -0.000008054 -0.000013198 -0.000006039 -0.000002738 -0.000019729 -0.000002402 -0.000005488 -0.000007823 -0.000000544 0.000004960 -0.000014532 -0.000012259 -0.000002921 0.000028427 -0.000007544 0.000001834 0.000010199 -0.000004672 -0.000002814 0.000021719 252.18009999999987 AuxInfo=1/0/N:16,18,20,10,14,11,8,7,17,9,15,19,12,5,13,6,4,3,2,1/CRV:5.3,9.3,10.3,11.3,12.3,13.3,15.3,18.1/rA:42OOO1CCCCCC3CCC3C3C3C3CC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s5;s5;s4;s6;s8;s2s7s12;s9s11;s12;s9;s2s15;s15;s1s3;s19;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s14;s16;s16;s16;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000183920 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.18009999999987 0 1 AuxInfo=1/0/N:16,18,20,10,14,11,8,7,17,9,15,19,12,5,13,6,4,3,2,1/CRV:5.3,9.3,10.3,11.3,12.3,13.3,15.3,18.1/rA:42OOO1CCCCCC3CCC3C3C3C3CC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s5;s5;s4;s6;s8;s2s7s12;s9s11;s12;s9;s2s15;s15;s1s3;s19;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s14;s16;s16;s16;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24853.inp" -scrdir="/scratch/" chk=000183920-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000183920 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 12 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 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 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| 0.000299 0.000073 0.054429 0.011966 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.984148e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1621.5462828390 244 568 244 74 74 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 0 252.18009999999987 AuxInfo=1/0/N:16,18,20,10,14,11,8,7,17,9,15,19,12,5,13,6,4,3,2,1/CRV:5.3,9.3,10.3,11.3,12.3,13.3,15.3,18.1/rA:42OOO1CCCCCC3CCC3C3C3C3CC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s5;s5;s4;s6;s8;s2s7s12;s9s11;s12;s9;s2s15;s15;s1s3;s19;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s14;s16;s16;s16;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.372124 0.000000 2.341810 5.649740 0.000000 2.495822 3.807206 3.799144 0.000000 3.847941 4.189541 4.751840 1.578604 0.000000 1.501155 5.052273 2.817969 1.551284 2.502968 0.000000 2.933258 2.532981 3.534271 1.565813 2.561958 2.541564 0.000000 5.081662 3.723470 6.034019 2.591248 1.560944 3.911887 3.100773 0.000000 4.303466 5.711504 5.387743 2.589607 1.534257 2.858843 3.930093 2.583374 0.000000 3.005730 4.275462 4.905172 1.551152 2.588622 2.554551 2.549021 3.031505 3.221334 0.000000 2.439901 6.351488 3.972920 2.566582 3.026086 1.532834 3.927823 4.430133 2.547791 3.014099 0.000000 5.230688 2.288403 5.944607 2.892492 2.508820 4.355885 2.588997 1.508820 3.891454 3.351114 5.266939 0.000000 4.387340 1.408635 4.924524 2.481766 2.795780 3.819736 1.494072 2.524056 4.312801 3.121167 5.030212 1.382037 0.000000 3.787974 6.530951 5.071850 2.902789 2.531655 2.506237 4.387172 3.789300 1.362695 3.367695 1.516781 4.968038 5.127998 0.000000 6.553732 2.303371 7.136293 4.310099 3.927809 5.780034 3.754266 2.699993 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4.553359 2.167390 3.166381 3.865726 3.134711 3.102136 4.238089 3.559947 6.437455 7.548299 3.078930 4.781430 4.401063 4.480074 1.772643 0.000000 3.923185 3.717875 5.644531 2.199041 2.953708 3.509685 2.699511 2.813984 3.812060 1.103700 4.079211 2.829534 2.746057 4.240340 3.854874 4.851852 4.254686 4.861444 5.038698 5.788440 3.862640 4.348728 2.779278 3.780680 3.896988 2.453884 0.000000 2.573504 4.688407 4.690806 2.189940 3.535706 2.713208 2.884897 4.098480 4.104776 1.104436 3.200706 4.229970 3.716254 3.961112 5.404429 5.449606 5.589871 6.549447 3.801871 4.340769 4.343876 3.746476 2.583487 3.763986 5.171398 3.897057 1.786046 0.000000 3.555476 5.223102 5.567614 2.210211 2.755522 2.914773 3.516608 3.203370 2.848421 1.104204 2.791483 3.928782 4.001679 2.853896 5.178860 3.971259 5.796396 6.022121 4.905793 5.751986 3.812280 3.898145 3.746822 4.374068 4.130744 2.728758 1.787124 1.791580 0.000000 2.759601 7.198233 3.873315 3.510965 3.923457 2.170327 4.707452 5.405988 3.336103 4.071668 1.107292 6.226956 5.913218 2.163518 7.683656 4.588400 8.138759 8.699626 3.564567 4.631508 4.184114 2.437158 5.039584 4.696438 5.982622 5.604999 5.149973 4.119665 3.872494 0.000000 2.563556 6.656571 4.553778 2.934499 3.643507 2.172866 4.304611 4.841724 3.196467 2.798415 1.108896 5.635792 5.385479 2.174336 7.048530 4.527881 7.527809 8.032875 3.848880 4.679594 4.325026 3.082381 4.459804 4.704044 5.613540 4.734457 3.880167 2.742654 2.418853 1.771089 0.000000 4.661616 7.603238 5.913885 3.993592 3.527295 3.496231 5.485895 4.654055 2.126491 4.309869 2.235006 5.941034 6.196439 1.098827 7.316472 2.695768 8.160369 7.944939 5.714391 6.891793 4.020484 3.810552 6.108452 5.704785 4.914579 4.624623 5.167463 4.849889 3.621347 2.502323 2.690370 0.000000 6.271378 6.518965 6.857510 4.379356 2.861402 4.774217 5.334047 3.148488 2.179417 5.145826 4.582378 4.471654 5.275105 3.250789 5.477858 1.108342 6.582114 5.684149 7.089121 8.523545 2.840019 4.642937 6.352906 5.440410 2.566557 3.562311 5.453068 6.136065 4.818498 5.137272 5.327501 3.495702 0.000000 6.296450 7.608143 7.284237 4.757775 3.547842 4.878938 6.067377 4.060489 2.174761 5.168977 4.130774 5.538383 6.258359 2.615608 6.669867 1.103774 7.782176 6.895722 7.300275 8.629974 3.909929 4.993336 6.935813 6.307133 3.793809 4.058078 5.655916 6.051783 4.506396 4.602157 4.672858 2.332558 1.788232 0.000000 6.356634 6.485227 7.484990 4.282450 2.948065 4.966307 5.420156 2.764497 2.189095 4.494946 4.602998 4.253456 5.233232 3.239014 5.205709 1.106758 6.430741 5.263567 7.429166 8.722653 3.519992 5.223747 6.298070 5.867485 2.406294 2.578564 4.648000 5.533010 3.931128 5.390252 5.006627 3.449014 1.776801 1.786191 0.000000 7.472127 2.124159 7.721926 5.708873 5.762182 7.067311 4.608936 4.819735 7.219518 5.985516 8.266921 3.349861 3.255217 8.228635 2.275693 7.740717 1.086267 3.076105 7.767488 8.509848 5.734905 7.169919 4.832365 5.009937 5.175157 5.258533 5.187670 6.488464 6.803507 9.167632 8.549349 9.245881 7.595783 8.838451 7.452011 0.000000 8.141557 4.373912 8.648071 5.717251 4.771045 7.088366 5.510787 3.365277 5.703274 6.078167 7.766455 2.987073 4.182884 7.027311 2.169966 5.446225 3.314807 1.106811 8.801833 9.965595 4.792230 7.136328 6.307656 5.923849 2.863156 3.730522 5.430141 7.051509 6.354257 8.691473 8.202094 7.769025 5.112699 6.471859 4.906374 3.837558 0.000000 8.711312 4.118792 9.266970 6.418780 5.847659 7.899482 5.919103 4.419559 6.967981 6.557096 8.732055 3.543815 4.439755 8.208553 2.169191 6.938066 2.749985 1.103548 9.317291 10.293825 5.956820 8.049465 6.470188 6.439398 4.282612 4.622656 5.696782 7.379824 6.993306 9.713067 9.033104 9.038529 6.734993 7.986565 6.349913 2.823194 1.784332 0.000000 8.000665 4.372702 8.933021 5.592044 4.926918 7.094287 5.510876 3.376448 5.816420 5.485022 7.676904 2.995883 4.187770 7.027623 2.170638 5.703545 3.311037 1.106715 8.835754 9.843605 5.317034 7.409830 6.099901 6.215077 3.287425 3.231668 4.631748 6.397242 5.701229 8.711417 7.874181 7.768361 5.713514 6.691533 4.957375 3.831028 1.780333 1.784206 0.000000 2.583192 7.218233 3.230201 5.023463 6.429622 4.033095 5.111733 7.611625 6.805356 5.209359 4.565668 7.588112 6.549569 6.067753 8.788595 8.312544 8.552615 10.179694 2.162396 1.102576 6.621662 4.388644 4.512734 5.057937 8.544444 7.831244 6.018606 4.381249 5.726339 4.424777 4.376550 6.734412 8.786441 8.667123 8.870583 9.291911 10.555524 10.929385 10.326021 0.000000 3.329867 7.028311 2.628453 5.538435 6.860681 4.620159 5.184647 8.023365 7.468323 6.088539 5.521397 7.773446 6.578584 6.926797 8.861662 8.950331 8.431310 10.325283 2.150511 1.099494 6.779795 4.595402 4.613418 4.808083 8.886378 8.457108 6.782962 5.407999 6.790515 5.340253 5.633251 7.689146 9.222002 9.409949 9.572139 9.062315 10.660969 10.983126 10.656221 1.806848 0.000000 2.732135 5.927505 3.117151 4.661258 6.166061 4.142320 4.240817 7.107930 6.922501 4.871420 5.142903 6.746197 5.539098 6.511524 7.763491 8.429448 7.303896 9.221371 2.154555 1.104834 6.308116 4.471554 3.407880 4.224749 8.087234 7.395949 5.419387 4.058437 5.673092 5.307249 5.035802 7.375660 8.811871 8.989675 8.868879 7.919560 9.700633 9.845912 9.455707 1.778920 1.796458 0.000000 C17H22O3 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 0 252.18009999999987 AuxInfo=1/0/N:16,18,20,10,14,11,8,7,17,9,15,19,12,5,13,6,4,3,2,1/CRV:5.3,9.3,10.3,11.3,12.3,13.3,15.3,18.1/rA:42OOO1CCCCCC3CCC3C3C3C3CC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s5;s5;s4;s6;s8;s2s7s12;s9s11;s12;s9;s2s15;s15;s1s3;s19;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s14;s16;s16;s16;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4758450 0.2554232 0.1824504 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= 12226 LenP2D= 39467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.87D-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= 239 240 240 240 240 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -885.095301322407 -885.104193509907 -0.008892187500 -885.336059329981 -0.231865820074 -884.602248238871 0.733811091110 -885.447052983443 -0.844804744571 -885.506994023720 -0.059941040277 -885.512437304323 -0.005443280602 -885.512774230821 -0.000336926499 -885.512812905665 -0.000038674844 -885.512817842578 -0.000004936912 -885.512946820786 -0.000128978208 -885.512947112852 -0.000000292066 -885.512947082321 0.000000030531 -885.512947416505 -0.000000334184 -885.512947446372 -0.000000029867 -885.512947447884 -0.000000001512 -885.512947448010 -0.000000000126 -885.512947448053 -0.000000000044 -885.512947448 18 8.811188509488e+02 -5.306501969498e+03 1.918323888263e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274513. IVT= 200578 IEndB= 200578 NGot= 939524096 MDV= 492602524 LenX= 492602524 LenY= 492542547 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454086227. 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= 1.26D-14 1.00D-09 XBig12= 2.81D+02 6.91D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.02D+02 2.61D+00. 126 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 3.23D-01 5.01D-02. 126 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 8.47D-05 8.15D-04. 72 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 7.08D-09 7.93D-06. 3 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 9.14D-13 8.57D-08. 1 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 6.57D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 580 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.700 -3.814 194.278 5.281 1.358 131.397 356.553 -12.577 326.426 12.184 14.109 255.515 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4276.400S 2017-10-14T19:48:07.000+02:00 -18.81120 -18.80069 -18.75918 -10.03002 -9.95506 -9.94038 -9.93366 -9.92229 -9.91339 -9.91003 -9.90775 -9.90578 -9.90466 -9.90217 -9.90208 -9.89704 -9.89622 -9.89571 -9.89191 -9.87726 -1.00226 -0.99741 -0.92778 -0.78824 -0.74378 -0.72589 -0.71326 -0.68184 -0.67164 -0.66238 -0.62923 -0.61707 -0.61292 -0.58649 -0.55286 -0.52930 -0.50918 -0.48623 -0.47295 -0.46175 -0.43872 -0.43659 -0.43040 -0.41354 -0.40840 -0.40124 -0.39877 -0.38727 -0.38490 -0.37505 -0.37236 -0.37066 -0.36345 -0.35809 -0.35750 -0.34749 -0.34484 -0.33893 -0.33591 -0.33393 -0.32930 -0.31944 -0.31843 -0.30746 -0.30250 -0.29733 -0.28387 -0.27663 -0.26743 -0.24589 -0.22692 -0.21978 -0.20632 -0.18317 -0.04471 -0.01577 -0.01531 0.03654 0.05297 0.06784 0.07960 0.08465 0.09323 0.10554 0.10859 0.11976 0.12170 0.12241 0.12392 0.12627 0.13134 0.13465 0.13958 0.14118 0.14278 0.14879 0.15314 0.15527 0.15886 0.16854 0.17122 0.17334 0.17679 0.17933 0.18240 0.18310 0.18840 0.19375 0.20112 0.20588 0.21304 0.21845 0.22598 0.23725 0.24190 0.24829 0.25106 0.26080 0.26266 0.26957 0.27225 0.27992 0.28899 0.29219 0.30730 0.31040 0.31725 0.32441 0.33442 0.34074 0.34277 0.35009 0.35531 0.36238 0.36991 0.37529 0.38608 0.38984 0.39359 0.40055 0.40399 0.41301 0.41931 0.42400 0.43779 0.44173 0.45039 0.45747 0.46613 0.46947 0.47693 0.49852 0.50074 0.51004 0.51831 0.52812 0.53741 0.54595 0.55105 0.56195 0.57657 0.58416 0.59093 0.60173 0.61563 0.65091 0.65796 0.67228 0.68707 0.70026 0.71490 0.72767 0.73186 0.78786 0.79530 0.82088 0.83108 0.84268 0.86247 0.86754 0.88108 0.88888 0.90026 0.92040 0.93342 0.93939 0.94500 0.98220 0.99425 1.00061 1.01630 1.03911 1.04778 1.06232 1.06416 1.07404 1.08047 1.08551 1.09036 1.09987 1.10983 1.11358 1.11838 1.15300 1.15992 1.17539 1.18800 1.19481 1.20414 1.24429 1.26453 1.28099 1.28588 1.30197 1.32782 1.34002 1.35190 1.42080 1.46425 1.54523 1.57630 1.67851 1.77832 1.79724 22.35367 22.39293 22.49243 22.53562 22.54771 22.60399 22.60810 22.60967 22.63941 22.64907 22.66205 22.69016 22.69392 22.71872 22.73292 22.75170 22.79900 41.53529 41.54099 41.54562 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 C 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 -0.279689 -0.234626 -0.248352 0.413456 -0.251741 -0.154331 -0.555264 -0.576941 0.405721 -0.830802 -0.507341 0.102603 0.098778 -0.406937 0.229846 -0.852395 -0.340589 -0.809601 0.285778 -0.761956 0.243773 0.287379 0.238609 0.262412 0.229436 0.238582 0.241644 0.238588 0.232690 0.221119 0.239476 0.216149 0.226716 0.227379 0.235254 0.265717 0.228861 0.229093 0.229530 0.247210 0.246310 0.248454 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 C C C C C C C C C C C C C C C C C -0.279689 -0.234626 -0.248352 0.413456 -0.007968 0.133048 -0.054244 -0.108923 0.405721 -0.117880 -0.046745 0.102603 0.098778 -0.190787 0.229846 -0.163046 -0.074872 -0.122116 0.285778 -0.019981 0.00000 -2.87550837e-01 8.48128800e-01 7.11935922e-01 2.24700011e+02 -3.81352349e+00 1.94277917e+02 5.28060817e+00 1.35796591e+00 1.31397264e+02 -8.4307 -3.1630 -0.0001 0.0009 0.0009 14.9948 29.3442 37.8023 55.7780 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 29.1445 37.7209 55.7280 68.6727 74.0171 81.9027 123.7889 144.1001 156.6500 190.1444 209.2080 221.5001 240.0831 257.3287 270.8229 274.9635 282.3010 295.8721 308.7002 315.8438 331.0654 368.3722 399.7463 422.4026 460.5043 463.8118 517.4156 547.4780 559.8862 585.9399 590.8424 597.9250 624.0376 650.2750 668.8565 711.3266 728.7302 732.1093 754.6232 806.3894 840.8134 854.8251 877.3057 915.3286 941.5953 944.3240 964.3233 972.1138 988.1921 992.3097 1002.2356 1022.1608 1040.0014 1042.5044 1044.4491 1050.0881 1055.7464 1073.4444 1097.7967 1108.8594 1120.1134 1155.9981 1169.6931 1184.3285 1196.9209 1201.1008 1206.0824 1228.4383 1238.1007 1250.9800 1281.3815 1288.0177 1304.6963 1315.2872 1331.9681 1344.3926 1353.3985 1366.1931 1382.5427 1391.1617 1396.6660 1402.5658 1425.2396 1452.3316 1455.0662 1457.3850 1464.7226 1467.0122 1468.7412 1470.1098 1474.9849 1479.8961 1488.1983 1497.1479 1559.5363 1638.6684 1647.6974 1682.0316 2914.3834 2961.1327 2963.4865 2967.3012 2971.6474 2973.6308 2990.1791 3006.8880 3011.3725 3021.3191 3026.1124 3030.8980 3036.1511 3045.0414 3077.3073 3082.3703 3085.3943 3087.9911 3096.7980 3103.1809 3142.5459 3252.9879 9.9969 1.3527 4.1003 3.0821 2.1173 2.9566 1.1345 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