Gaussian 09 GINC-KIMIK2032 CBGUSER 000219797 EM64L-G09RevD.01 27-Nov-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 146.12439999999998 0 1 AuxInfo=1/0/N:12,10,11,8,9,6,7,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/rA:33NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;s3;s3;s4;s5s8;s6;s7;s10s11;s2;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7432.inp" -scrdir="/scratch/" chk=000219797.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 000219797 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 14 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 14.0030740 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 2 3 19 4 5 13 6 7 14 8 15 16 9 17 18 10 20 21 11 22 23 9 24 25 26 27 12 28 29 12 30 31 32 33 1.4941 1.4924 1.0234 1.5492 1.5479 1.1194 1.5489 1.5452 1.1205 1.5382 1.1065 1.0993 1.5382 1.0995 1.1059 1.5335 1.1053 1.105 1.5334 1.107 1.1055 1.5431 1.1028 1.1027 1.1033 1.1022 1.5355 1.1059 1.1071 1.5353 1.107 1.106 1.1055 1.1068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 4 4 5 1 1 1 6 6 7 2 2 2 8 8 15 2 2 2 9 9 17 3 3 3 10 10 20 3 3 3 11 11 22 4 4 4 9 9 24 5 5 5 8 8 26 6 6 6 12 12 28 7 7 7 12 12 30 10 10 10 11 11 32 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 19 19 4 5 13 5 13 13 6 7 14 7 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 20 21 20 21 21 11 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 12 28 29 28 29 29 12 30 31 30 31 31 11 32 33 32 33 33 114.071 110.9006 110.7469 110.0525 111.4156 111.8421 105.0959 109.1369 109.0584 113.4142 107.6404 107.8142 110.2441 108.8417 108.7687 106.1586 109.8881 111.5376 110.7985 112.0791 106.4322 105.4259 111.9228 110.602 112.0193 110.0896 106.836 110.6243 110.0804 110.1207 109.7692 110.0049 106.1449 110.646 109.4066 110.358 110.4345 110.077 105.8101 107.4056 110.6563 110.9864 110.9099 110.6363 106.2901 107.0766 110.6921 111.0063 110.5279 111.2134 106.3753 111.3226 109.8521 109.8095 109.9115 109.7557 106.0527 111.3908 109.8392 109.7466 109.8077 109.9296 105.9835 111.2513 109.9548 109.7148 109.9761 109.686 106.1274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 19 19 19 2 2 2 19 19 19 1 1 1 5 5 5 13 13 13 1 1 1 4 4 4 13 13 13 1 1 1 7 7 7 14 14 14 1 1 1 6 6 6 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 4 5 13 4 5 13 6 7 14 6 7 14 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 12 28 29 12 28 29 12 28 29 12 30 31 12 30 31 12 30 31 5 26 27 5 26 27 5 26 27 11 32 33 11 32 33 11 32 33 10 32 33 10 32 33 10 32 33 85.6509 -158.1837 -35.8342 -148.4829 -32.3175 90.032 71.632 -166.134 -48.9524 -54.315 67.919 -174.8994 146.867 27.0024 -90.7841 26.7978 -93.0668 149.1467 -90.0478 150.0876 32.3012 -149.1848 88.7896 -30.2118 -30.0235 -152.0491 88.9495 86.8758 -35.1498 -154.1512 177.9278 56.4367 -60.2578 57.152 -64.3392 178.9663 -62.0704 176.4385 59.7439 178.6998 56.8083 -59.2207 -57.1258 -179.0172 64.9537 62.1409 -59.7505 -175.7795 -13.3655 -134.5574 107.6881 105.9041 -15.2878 -133.0423 -135.3701 103.438 -14.3165 21.9072 -98.6342 143.4703 143.8705 23.329 -94.5664 -97.4065 142.052 24.1565 -56.3498 -178.3299 65.4042 65.3248 -56.6553 -172.9212 -178.2322 59.7877 -56.4782 56.3812 -65.5044 178.3574 177.6669 55.7812 -60.357 -65.863 172.2514 56.1132 -5.3157 115.3302 -126.7483 115.7168 -123.6373 -5.7158 -126.5893 -5.9434 111.9781 55.3036 177.388 -66.2511 177.2493 -60.6663 55.6946 -66.4816 55.6028 171.9637 -55.3034 -177.3755 66.268 66.6005 -55.4716 -171.8281 -177.1736 60.7543 -55.6022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 198 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32193 LenC2= 6165 LenP2D= 20864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.58D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00288 0.00366 0.00434 0.00459 0.00495 0.00579 0.01710 0.01875 0.01913 0.01973 0.02128 0.03648 0.03757 0.03840 0.04057 0.04138 0.04212 0.04289 0.04639 0.04786 0.04809 0.04847 0.04933 0.04989 0.05252 0.05428 0.05487 0.05576 0.05616 0.05800 0.05939 0.06234 0.06625 0.06965 0.07104 0.07144 0.07262 0.07943 0.08042 0.08069 0.08166 0.08202 0.08381 0.08579 0.08974 0.09478 0.11367 0.11986 0.12110 0.12235 0.13199 0.14168 0.16243 0.18070 0.19924 0.20375 0.21228 0.22477 0.25889 0.26342 0.26860 0.27026 0.27269 0.27804 0.28464 0.28517 0.28630 0.29046 0.29375 0.31279 0.31733 0.32836 0.32920 0.32926 0.32935 0.32955 0.32984 0.33032 0.33044 0.33054 0.33084 0.33117 0.33173 0.33309 0.33383 0.33392 0.33445 0.33719 0.33873 0.34992 0.38248 0.43971 RFO step: Lambda=-5.66143475D-08. 1 2 3 0.00706756 0.00002225 0.00000000 0.00001473 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.79687 2.81018 1.94973 2.93218 2.92511 2.11614 2.94457 2.92268 2.09743 2.94797 2.09190 2.08839 2.93392 2.09087 2.09284 2.92653 2.10092 2.09315 2.92488 2.08992 2.10199 2.96543 2.08761 2.08899 2.09036 2.08712 2.92286 2.09305 2.09815 2.92512 2.09771 2.09284 2.09297 2.09753 2.05179 1.93660 1.92543 1.97497 1.95085 1.96931 1.78637 1.88912 1.88221 2.00472 1.90241 1.86810 1.92014 1.88228 1.88181 1.83307 1.87583 1.97623 1.93841 1.95823 1.88113 1.81591 1.97399 1.88304 1.96811 1.93662 1.88477 1.95021 1.89230 1.92383 1.90813 1.92056 1.86663 1.95557 1.89990 1.89707 1.93701 1.90498 1.86680 1.84940 1.93495 1.93970 1.94879 1.92889 1.86354 1.83799 1.92341 1.95165 1.92403 1.96076 1.86694 1.93924 1.92370 1.90584 1.92659 1.90452 1.86214 1.94836 1.90376 1.91856 1.90345 1.92598 1.86149 1.93691 1.92621 1.90443 1.92354 1.90609 1.86508 1.14497 -3.13244 -1.00752 -2.89952 -0.89375 1.23117 1.07755 -3.04221 -1.01135 -1.16645 0.99697 3.02783 2.75178 0.68642 -1.38907 0.64963 -1.41573 2.79197 -1.33532 2.88250 0.80701 -2.84450 1.29705 -0.78643 -0.72570 -2.86734 1.33237 1.26434 -0.87730 -2.96077 3.12383 1.01976 -1.01803 0.96983 -1.13424 3.11116 -1.07834 3.10078 1.06299 3.11224 0.96321 -1.06427 -0.95829 -3.10732 1.14838 1.09016 -1.05886 -3.08634 -0.32872 -2.44616 1.76732 1.69389 -0.42354 -2.49325 -2.48263 1.68312 -0.38658 0.52356 -1.55121 2.65788 2.66905 0.59428 -1.47981 -1.49718 2.71123 0.63714 -0.98269 -3.12407 1.11890 1.11211 -1.02927 -3.06948 -3.12588 1.01592 -1.02429 0.96402 -1.14064 3.10727 3.09196 0.98730 -1.04797 -1.13807 3.04046 1.00518 -0.11905 1.95531 -2.24748 1.98945 -2.21938 -0.13899 -2.22213 -0.14777 1.93262 0.96516 3.10279 -1.13600 3.10487 -1.04069 1.00371 -1.13722 1.00042 3.04481 -0.95581 -3.09499 1.14437 1.14903 -0.99014 -3.03397 -3.09482 1.04919 -0.99464 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00006 -0.00003 0.00014 0.00003 0.00006 -0.00010 0.00006 -0.00002 0.00006 -0.00003 -0.00002 -0.00013 0.00000 0.00004 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00000 0.00014 0.00002 0.00000 -0.00008 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00029 0.00014 -0.00010 -0.00021 0.00004 0.00010 0.00003 0.00015 -0.00037 0.00047 -0.00009 -0.00006 0.00024 -0.00019 0.00019 -0.00011 -0.00016 0.00009 0.00001 -0.00002 0.00025 -0.00014 0.00003 -0.00004 0.00001 -0.00009 0.00023 -0.00024 -0.00023 -0.00007 0.00030 0.00000 -0.00027 0.00002 0.00013 0.00008 0.00014 -0.00008 0.00003 -0.00011 0.00015 -0.00008 0.00006 -0.00004 0.00008 -0.00006 0.00005 -0.00003 -0.00001 -0.00003 -0.00005 0.00001 0.00001 0.00005 0.00003 -0.00005 0.00011 -0.00003 0.00009 -0.00001 -0.00013 -0.00004 0.00015 -0.00007 -0.00004 0.00002 -0.00001 -0.00006 0.00430 0.00423 0.00430 0.00476 0.00469 0.00476 0.00854 0.00856 0.00853 0.00801 0.00803 0.00800 -0.00106 -0.00120 -0.00101 -0.00082 -0.00096 -0.00077 -0.00105 -0.00119 -0.00099 0.00086 0.00082 0.00100 0.00070 0.00066 0.00085 0.00084 0.00080 0.00098 0.00047 0.00058 0.00085 0.00016 0.00027 0.00054 0.00029 0.00040 0.00067 -0.00016 -0.00009 -0.00007 -0.00034 -0.00027 -0.00025 -0.00020 -0.00012 -0.00011 0.00058 0.00073 0.00076 0.00060 0.00074 0.00077 0.00065 0.00079 0.00082 -0.00029 -0.00027 -0.00023 -0.00032 -0.00030 -0.00026 -0.00047 -0.00045 -0.00040 0.00044 0.00040 0.00044 0.00023 0.00019 0.00024 0.00036 0.00032 0.00037 0.00031 0.00027 0.00028 0.00020 0.00016 0.00017 0.00022 0.00018 0.00020 -0.00016 -0.00020 -0.00027 -0.00032 -0.00036 -0.00043 -0.00039 -0.00043 -0.00050 -0.00062 -0.00054 -0.00067 -0.00060 -0.00052 -0.00065 -0.00061 -0.00054 -0.00067 0.00007 0.00004 0.00010 0.00010 0.00007 0.00013 -0.00004 -0.00006 0.00000 0.00007 -0.00001 0.00001 -0.00002 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00007 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00004 -0.00009 -0.00001 -0.00002 -0.00010 0.00002 -0.00002 0.00008 0.00005 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00005 0.00007 0.00000 -0.00005 0.00000 0.00005 0.00001 -0.00006 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00004 0.00004 -0.00002 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00005 -0.00003 0.00003 -0.00005 0.00001 -0.00001 0.00006 -0.00003 -0.00002 -0.00002 0.00002 0.00003 -0.00003 -0.00005 0.00003 0.00001 0.00001 -0.00003 0.00003 -0.00001 -0.00003 0.00000 0.00004 -0.00004 -0.00001 0.00003 -0.00001 0.00001 0.00002 -0.00018 -0.00028 -0.00028 -0.00024 -0.00035 -0.00035 0.00015 0.00012 0.00015 0.00026 0.00023 0.00026 -0.00010 -0.00009 -0.00010 0.00004 0.00006 0.00005 -0.00003 -0.00002 -0.00003 0.00016 0.00014 0.00014 0.00007 0.00006 0.00006 0.00017 0.00015 0.00016 -0.00008 -0.00008 -0.00012 -0.00005 -0.00004 -0.00009 -0.00006 -0.00006 -0.00010 0.00002 0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00003 -0.00001 -0.00014 -0.00019 -0.00022 -0.00018 -0.00024 -0.00027 -0.00021 -0.00027 -0.00030 -0.00015 -0.00015 -0.00019 -0.00011 -0.00011 -0.00016 -0.00010 -0.00010 -0.00014 -0.00002 -0.00005 -0.00001 -0.00004 -0.00007 -0.00003 0.00001 -0.00003 0.00001 0.00004 0.00008 0.00001 0.00005 0.00009 0.00002 0.00003 0.00007 0.00000 0.00018 0.00023 0.00023 0.00025 0.00031 0.00031 0.00025 0.00031 0.00031 0.00006 0.00002 0.00005 0.00006 0.00002 0.00005 0.00009 0.00005 0.00008 -0.00004 0.00000 -0.00002 -0.00004 0.00000 -0.00002 0.00000 0.00004 0.00002 0.00005 -0.00008 -0.00002 0.00011 0.00000 0.00004 -0.00011 0.00006 -0.00003 0.00005 -0.00003 -0.00002 -0.00007 -0.00001 0.00003 0.00004 0.00000 0.00002 -0.00002 -0.00002 -0.00004 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00015 0.00001 0.00001 -0.00008 0.00001 0.00000 0.00000 0.00002 0.00002 0.00019 0.00013 -0.00011 -0.00031 0.00006 0.00009 0.00011 0.00019 -0.00037 0.00046 -0.00007 -0.00007 0.00023 -0.00017 0.00022 -0.00017 -0.00009 0.00009 -0.00003 -0.00002 0.00029 -0.00013 -0.00003 -0.00006 0.00000 -0.00007 0.00021 -0.00026 -0.00023 -0.00006 0.00028 0.00004 -0.00023 0.00000 0.00013 0.00008 0.00011 -0.00009 0.00002 -0.00006 0.00012 -0.00006 0.00001 -0.00003 0.00007 0.00000 0.00002 -0.00005 -0.00003 -0.00001 -0.00002 -0.00001 -0.00004 0.00007 0.00004 -0.00004 0.00008 0.00000 0.00009 -0.00004 -0.00013 0.00000 0.00011 -0.00008 -0.00001 0.00001 0.00001 -0.00004 0.00412 0.00395 0.00401 0.00452 0.00435 0.00441 0.00869 0.00869 0.00868 0.00827 0.00826 0.00826 -0.00116 -0.00129 -0.00110 -0.00078 -0.00091 -0.00072 -0.00108 -0.00121 -0.00102 0.00101 0.00096 0.00115 0.00077 0.00072 0.00090 0.00101 0.00096 0.00114 0.00038 0.00050 0.00073 0.00011 0.00023 0.00045 0.00023 0.00034 0.00057 -0.00014 -0.00009 -0.00005 -0.00034 -0.00029 -0.00026 -0.00020 -0.00016 -0.00012 0.00045 0.00054 0.00054 0.00042 0.00050 0.00051 0.00043 0.00052 0.00052 -0.00044 -0.00042 -0.00042 -0.00044 -0.00042 -0.00042 -0.00056 -0.00054 -0.00055 0.00042 0.00035 0.00043 0.00019 0.00013 0.00021 0.00037 0.00030 0.00038 0.00035 0.00034 0.00029 0.00025 0.00024 0.00019 0.00026 0.00025 0.00020 0.00002 0.00003 -0.00003 -0.00007 -0.00005 -0.00012 -0.00014 -0.00012 -0.00019 -0.00056 -0.00052 -0.00063 -0.00054 -0.00050 -0.00061 -0.00053 -0.00049 -0.00060 0.00003 0.00005 0.00008 0.00006 0.00007 0.00011 -0.00004 -0.00002 0.00002 2.79692 2.81010 1.94970 2.93229 2.92511 2.11618 2.94446 2.92275 2.09740 2.94802 2.09187 2.08838 2.93385 2.09086 2.09288 2.92657 2.10092 2.09317 2.92486 2.08989 2.10195 2.96542 2.08763 2.08898 2.09036 2.08712 2.92301 2.09306 2.09816 2.92504 2.09772 2.09284 2.09297 2.09755 2.05180 1.93680 1.92556 1.97486 1.95054 1.96937 1.78645 1.88924 1.88240 2.00435 1.90287 1.86803 1.92007 1.88251 1.88164 1.83328 1.87566 1.97614 1.93849 1.95820 1.88111 1.81620 1.97386 1.88300 1.96805 1.93662 1.88470 1.95042 1.89205 1.92360 1.90806 1.92084 1.86667 1.95534 1.89990 1.89720 1.93710 1.90509 1.86671 1.84942 1.93490 1.93981 1.94873 1.92891 1.86351 1.83806 1.92341 1.95167 1.92398 1.96073 1.86693 1.93922 1.92369 1.90580 1.92667 1.90456 1.86210 1.94844 1.90376 1.91865 1.90341 1.92584 1.86150 1.93702 1.92613 1.90442 1.92355 1.90609 1.86504 1.14909 -3.12849 -1.00351 -2.89501 -0.88941 1.23558 1.08625 -3.03353 -1.00267 -1.15818 1.00523 3.03609 2.75062 0.68513 -1.39017 0.64885 -1.41664 2.79125 -1.33640 2.88130 0.80599 -2.84349 1.29801 -0.78528 -0.72493 -2.86662 1.33328 1.26535 -0.87634 -2.95963 3.12421 1.02026 -1.01731 0.96994 -1.13401 3.11161 -1.07811 3.10112 1.06356 3.11210 0.96312 -1.06433 -0.95863 -3.10761 1.14813 1.08996 -1.05902 -3.08647 -0.32827 -2.44562 1.76786 1.69431 -0.42304 -2.49274 -2.48220 1.68364 -0.38606 0.52312 -1.55164 2.65746 2.66862 0.59386 -1.48023 -1.49774 2.71069 0.63660 -0.98228 -3.12372 1.11933 1.11230 -1.02914 -3.06927 -3.12552 1.01622 -1.02391 0.96437 -1.14030 3.10756 3.09221 0.98754 -1.04778 -1.13781 3.04071 1.00538 -0.11903 1.95534 -2.24752 1.98938 -2.21943 -0.13911 -2.22227 -0.14790 1.93243 0.96460 3.10227 -1.13663 3.10433 -1.04119 1.00310 -1.13774 0.99992 3.04421 -0.95578 -3.09494 1.14445 1.14909 -0.99007 -3.03386 -3.09486 1.04916 -0.99463 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.025745 0.007066 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -4.402607e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 2 3 19 4 5 13 6 7 14 8 15 16 9 17 18 10 20 21 11 22 23 9 24 25 26 27 12 28 29 12 30 31 32 33 1.48 1.4871 1.0318 1.5516 1.5479 1.1198 1.5582 1.5466 1.1099 1.56 1.107 1.1051 1.5526 1.1064 1.1075 1.5487 1.1118 1.1076 1.5478 1.1059 1.1123 1.5692 1.1047 1.1054 1.1062 1.1045 1.5467 1.1076 1.1103 1.5479 1.1101 1.1075 1.1076 1.11 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 4 4 5 1 1 1 6 6 7 2 2 2 8 8 15 2 2 2 9 9 17 3 3 3 10 10 20 3 3 3 11 11 22 4 4 4 9 9 24 5 5 5 8 8 26 6 6 6 12 12 28 7 7 7 12 12 30 10 10 10 11 11 32 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 19 19 4 5 13 5 13 13 6 7 14 7 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 20 21 20 21 21 11 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 12 28 29 28 29 29 12 30 31 30 31 31 11 32 33 32 33 33 117.5586 110.9592 110.3188 113.1575 111.7753 112.8332 102.3513 108.2388 107.8429 114.8622 109.0003 107.034 110.0159 107.8465 107.8197 105.027 107.4769 113.2297 111.0626 112.1985 107.7807 104.0438 113.1012 107.8901 112.7646 110.9601 107.9891 111.7387 108.4209 110.2272 109.3277 110.04 106.9503 112.0456 108.8564 108.6942 110.9826 109.1471 106.9599 105.9628 110.8646 111.1366 111.6572 110.5175 106.7732 105.3091 110.2033 111.8215 110.2391 112.3433 106.9677 111.1105 110.22 109.1965 110.3857 109.1209 106.6927 111.6328 109.0773 109.9256 109.0595 110.3504 106.6557 110.9768 110.3635 109.116 110.2106 109.2107 106.8612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 19 19 19 2 2 2 19 19 19 1 1 1 5 5 5 13 13 13 1 1 1 4 4 4 13 13 13 1 1 1 7 7 7 14 14 14 1 1 1 6 6 6 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 4 5 13 4 5 13 6 7 14 6 7 14 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 12 28 29 12 28 29 12 28 29 12 30 31 12 30 31 12 30 31 5 26 27 5 26 27 5 26 27 11 32 33 11 32 33 11 32 33 10 32 33 10 32 33 10 32 65.6018 -179.4758 -57.7267 -166.1305 -51.2082 70.5409 61.7393 -174.306 -57.9463 -66.8325 57.1223 173.4819 157.6652 39.3289 -79.5879 37.221 -81.1152 159.968 -76.5085 165.1553 46.2385 -162.9778 74.3153 -45.059 -41.5795 -164.2863 76.3393 72.4414 -50.2655 -169.6398 178.9822 58.4279 -58.3289 55.5672 -64.987 178.2561 -61.7841 177.6616 60.9048 178.318 55.188 -60.9782 -54.9062 -178.0363 65.7975 62.4617 -60.6684 -176.8345 -18.8344 -140.1545 101.2601 97.053 -24.2671 -142.8525 -142.2441 96.4358 -22.1495 29.9979 -88.878 152.2854 152.9256 34.0497 -84.7869 -85.782 155.3421 36.5056 -56.3043 -178.9962 64.1082 63.7192 -58.9727 -175.8683 -179.0999 58.2081 -58.6874 55.2345 -65.3537 178.0337 177.1562 56.5681 -60.0445 -65.2065 174.2053 57.5927 -6.821 112.0309 -128.7713 113.9871 -127.161 -7.9633 -127.3187 -8.4668 110.731 55.2996 177.7768 -65.0881 177.8959 -59.6269 57.5082 -65.1576 57.3196 174.4547 -54.7639 -177.3297 65.5675 65.8347 -56.7311 -173.8339 -177.3203 60.1139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 146.12439999999998 AuxInfo=1/0/N:12,10,11,8,9,6,7,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/rA:33NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;s3;s3;s4;s5s8;s6;s7;s10s11;s2;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.494124 0.000000 1.492442 2.505753 0.000000 2.493985 1.549250 3.257651 0.000000 2.513407 1.547875 3.833746 2.458692 0.000000 2.542402 3.169123 1.548936 4.237901 4.339502 0.000000 2.452105 3.812559 1.545222 4.412361 4.960599 2.538362 0.000000 3.718059 2.468321 4.691367 1.538195 2.478119 5.500051 5.874024 0.000000 3.733452 2.455283 4.949825 2.483399 1.538153 5.523025 6.149977 1.543108 0.000000 3.880465 4.549894 2.534584 5.375198 5.829972 1.533489 2.964557 6.722742 6.927061 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.15943 0.83082 0.83525 0.81378 0.90651 1.01061 1.10981 0.10799 0.25742 0.30852 1.17442 0.81408 0.73457 0.55126 0.82910 0.86542 0.87734 0.00052 0.11388 0.07790 1.17440 0.81409 0.73062 0.56001 0.81303 0.87203 0.89062 -0.00898 0.08079 0.12227 1.17431 0.81418 0.72807 0.60515 0.85831 0.92822 0.87665 0.09110 0.22949 0.13429 1.17429 0.81418 0.72487 0.63284 0.85111 0.90816 0.90711 0.09198 0.20269 0.20367 1.17429 0.81419 0.72414 0.61174 0.88152 0.90205 0.88147 0.11994 0.16989 0.14888 1.17429 0.81416 0.72385 0.62139 0.86840 0.87951 0.91504 0.08372 0.15404 0.21756 1.17429 0.81424 0.72528 0.60571 0.86974 0.91694 0.87612 0.11153 0.23290 0.12439 1.17430 0.81426 0.72640 0.59864 0.88871 0.90820 0.86462 0.14657 0.20815 0.10877 1.17428 0.81424 0.72309 0.61950 0.86371 0.88649 0.91304 0.06902 0.14931 0.18683 1.17428 0.81425 0.72311 0.61502 0.88145 0.89782 0.88455 0.11740 0.14589 0.14517 1.17429 0.81427 0.72407 0.61551 0.89229 0.88357 0.88613 0.14463 0.11933 0.13598 0.51785 0.28523 0.51456 0.28319 0.51131 0.25775 0.51971 0.27392 0.51843 0.26417 0.51356 0.27463 0.51127 0.25428 0.51474 0.29605 0.51722 0.28278 0.51311 0.26540 0.51510 0.29890 0.51745 0.26851 0.51825 0.26324 0.51788 0.26468 0.51763 0.26669 0.51596 0.28695 0.51449 0.29128 0.51469 0.29002 0.51633 0.28541 0.51638 0.28493 0.51466 0.29490 0.2651 0.5778 0.8561 1.0663 -75.6593 -76.3409 -75.5675 -0.3238 -0.4608 -1.7907 0.1966 -0.4850 0.2884 -0.3238 -0.4608 -1.7907 -3.7040 -9.4508 2.4350 -1.5523 -6.7851 -0.0211 0.2454 -4.7546 2.5265 -2.0995 -3500.9735 -387.5938 -437.0636 4.2759 -45.6612 -14.2030 -32.6457 -46.8721 -24.2330 -632.3471 -653.8411 -132.9081 -3.6652 -17.5023 -1.5059 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 0 146.12439999999998 AuxInfo=1/0/N:12,10,11,8,9,6,7,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/rA:33NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;s3;s3;s4;s5s8;s6;s7;s10s11;s2;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.480040 0.000000 1.487081 2.537417 0.000000 2.530682 1.551642 3.152481 0.000000 2.507241 1.547900 3.887716 2.414767 0.000000 2.566681 3.155225 1.558201 3.909854 4.563451 0.000000 2.470027 3.851793 1.546617 4.481624 4.961148 2.543573 0.000000 3.789037 2.469082 4.630262 1.559998 2.481827 5.215304 5.973437 0.000000 3.773010 2.443929 4.961932 2.498512 1.552562 5.500433 6.210658 1.569237 0.000000 3.920737 4.584868 2.571736 5.054708 6.052673 1.548653 2.983091 6.424004 6.913924 0.000000 3.858599 5.093548 2.566060 5.517918 6.360541 2.977750 1.547780 7.062562 7.497069 2.550000 0.000000 4.391174 5.425324 3.009536 5.976289 6.790866 2.552662 2.560878 7.450587 7.857006 1.546713 1.547905 0.000000 2.175036 1.119812 2.850203 2.179267 2.170761 2.869410 4.283492 2.823792 2.752971 4.312585 5.362359 5.371511 0.000000 2.100078 2.757662 1.109913 2.773916 4.181061 2.172545 2.162077 4.325059 4.996288 2.803370 2.803594 3.370306 3.154604 0.000000 2.612586 2.159791 3.229570 1.106984 2.795564 4.344371 4.275855 2.213653 3.071701 5.386652 5.340709 6.072751 3.067630 2.734930 0.000000 2.997704 2.231945 3.100030 1.105131 3.402803 3.610348 4.501238 2.226572 3.401184 4.509343 5.261042 5.570274 2.476819 2.473730 1.787148 0.000000 2.928278 2.228036 4.310605 3.414276 1.106438 4.772734 5.277574 3.437703 2.228016 6.316424 6.705999 7.010404 2.488241 4.830077 3.852860 4.305585 0.000000 2.625475 2.162346 4.064813 2.753565 1.107484 5.047048 4.879889 2.951973 2.206154 6.475077 6.347773 7.013198 3.071752 4.313835 2.681493 3.824897 1.790977 0.000000 1.031751 2.085060 2.083619 3.417691 2.670528 2.847982 2.656265 4.483546 4.129918 4.245221 4.114899 4.555124 2.558507 2.968780 3.536623 3.951026 2.696112 2.779762 0.000000 2.804942 3.484823 2.181474 4.568955 4.662165 1.111761 2.806479 5.757310 5.751534 2.184954 3.372549 2.821568 3.116923 3.084919 5.023233 4.460109 4.613456 5.168756 2.668227 0.000000 2.830988 2.857120 2.201892 3.489255 4.281306 1.107645 3.509258 4.603776 4.955486 2.191079 3.989649 3.513408 2.264977 2.516531 4.170775 3.081994 4.527945 4.956508 3.229970 1.783514 0.000000 2.663772 4.047640 2.172729 4.495764 4.966262 3.498933 1.105937 5.957464 6.211958 3.986267 2.201049 3.525192 4.723032 2.482468 4.027029 4.657207 5.390446 4.646048 2.926788 3.809713 4.345776 0.000000 2.710877 4.139552 2.175336 5.077142 5.057065 2.815189 1.112324 6.466620 6.447210 3.394666 2.182260 2.841309 4.483836 3.078980 4.958146 5.226100 5.142452 4.993819 2.452381 2.620021 3.823218 1.782707 0.000000 4.501316 3.352066 5.331144 2.209430 3.200586 6.091384 6.559385 1.104718 2.227658 7.223337 7.632429 8.171272 3.873406 4.892783 2.391030 2.823290 4.210038 3.350315 5.238610 6.693070 5.552295 6.380870 7.128614 0.000000 4.469555 3.079969 5.113910 2.213433 3.285566 5.415988 6.566637 1.105447 2.213712 6.528802 7.521054 7.720724 3.052148 4.762588 3.062860 2.408707 4.083191 3.946790 5.162861 5.996735 4.620502 6.686192 7.078064 1.774051 0.000000 4.332873 2.934034 5.436205 3.187998 2.195513 5.682225 6.767684 2.210681 1.106172 7.101803 8.002147 8.165154 2.813101 5.552129 3.971968 3.886616 2.438421 3.087243 4.578034 5.840485 4.996360 6.919658 6.924504 2.997746 2.344357 0.000000 4.574403 3.391438 5.850816 3.325550 2.214737 6.518613 6.987334 2.236081 1.104456 7.937679 8.332534 8.806407 3.825608 5.864572 3.641160 4.285003 2.760454 2.445882 4.869608 6.742336 6.031208 6.854744 7.202680 2.401022 2.917565 1.776658 0.000000 4.747535 5.250324 3.532185 5.785789 6.682220 2.193351 3.992235 7.031609 7.468668 1.107596 3.514181 2.193761 4.766206 3.812833 6.257607 5.191863 6.839153 7.228025 4.969651 2.518760 2.522764 5.037731 4.227255 7.902675 6.999395 7.505090 8.533257 0.000000 4.229253 4.739575 2.841347 4.857901 6.275179 2.182159 3.387681 6.232314 6.963777 1.110291 2.826550 2.179476 4.537957 2.618473 5.143457 4.128929 6.708468 6.670676 4.777119 3.098476 2.511444 4.211483 4.070769 6.934046 6.273974 7.209228 7.975635 1.779321 0.000000 4.180723 5.263735 2.847271 5.368718 6.595866 3.397638 2.179674 6.925653 7.577234 2.831563 1.110061 2.179552 5.592666 2.631283 5.105693 4.980214 7.101750 6.553790 4.667018 4.064273 4.235738 2.508717 3.094486 7.387779 7.350642 8.142713 8.396026 3.840543 2.655348 0.000000 4.654548 5.994709 3.521528 6.467427 7.149440 3.980754 2.188723 8.008640 8.371792 3.513372 1.107485 2.194278 6.327293 3.812455 6.188492 6.285775 7.440169 7.027063 4.771517 4.193309 5.034829 2.542588 2.501968 8.533530 8.532709 8.916718 9.150333 4.360789 3.839030 1.778620 0.000000 5.442062 6.430439 4.013378 6.850522 7.837511 3.516082 3.520440 8.330726 8.843115 2.193444 2.192538 1.107551 6.349372 4.191832 6.925673 6.332917 8.091876 8.057633 5.653970 3.835543 4.358916 4.367803 3.851209 9.016174 8.540225 9.143960 9.803221 2.537457 2.504602 2.498525 2.538757 0.000000 4.597554 5.693390 3.421841 6.490583 6.933258 2.828708 2.844304 7.909648 8.111740 2.179170 2.181445 1.109965 5.578457 4.058452 6.634587 6.211356 6.980706 7.173899 4.510230 2.643386 3.831957 3.856698 2.673663 8.697364 8.207513 8.354700 9.051450 2.505937 3.092094 3.092680 2.504594 1.780967 0.000000 2.3274002 0.3964032 0.3803932 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= 160 160 160 160 160 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32193 LenC2= 6157 LenP2D= 20855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.25D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -485.504380167908 -485.591223827606 -0.086843659699 -485.827067605653 -0.235843778047 -485.827519124986 -0.000451519332 -485.828052487537 -0.000533362551 -485.828099334947 -0.000046847410 -485.828102125910 -0.000002790963 -485.828160866554 -0.000058740644 -485.828161054475 -0.000000187921 -485.828161052564 0.000000001911 -485.828161068011 -0.000000015446 -485.828161068476 -0.000000000466 -485.828161068517 -0.000000000040 -485.828161068515 0.000000000001 -485.828161069 14 4.833942874807e+02 -2.613319629447e+03 9.011772312830e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430790. IVT= 99292 IEndB= 99292 NGot= 939524096 MDV= 852258599 LenX= 852258599 LenY= 852231914 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04305227e-01 2.27310495e-01 3.36811439e-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 7 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 -0.004136203 0.013911744 -0.002837187 0.005454070 -0.010229298 -0.003317101 -0.004679372 -0.012465593 0.001516791 0.003098203 -0.000237307 -0.003455477 0.002671512 -0.001442341 0.000486730 -0.002677899 0.004567702 -0.003135513 -0.002244442 0.002692688 -0.008555479 -0.007477747 0.005777364 -0.009561460 -0.009864876 -0.000223241 0.006712622 0.004140146 0.006177113 0.005752315 0.006928215 -0.005580023 -0.002516970 0.006591674 0.002586838 -0.000903384 -0.001829287 -0.002016759 -0.000191449 0.000673775 -0.004885001 0.005092585 0.001743346 -0.001325855 0.004572535 0.001198058 0.003750562 -0.002108031 0.000685483 0.000606719 0.004137666 0.003230541 -0.000902563 -0.003147322 0.002543520 -0.003292486 0.006201005 0.000746614 -0.004354227 0.000697821 -0.001476706 0.001502328 0.000245164 -0.001574442 0.001395224 0.000428249 -0.000211837 0.000087875 0.004400799 -0.000782957 -0.000195784 -0.001523454 -0.001558504 0.001747725 0.000037241 -0.000202518 0.001454795 0.001006736 -0.001932576 -0.000860606 0.000967857 0.000795259 0.001212575 0.001057898 -0.000538421 0.000216918 -0.002114239 -0.001234911 0.001812901 -0.000634210 0.001413460 -0.000783727 -0.000525824 0.001545006 0.000878155 -0.000310648 -0.001036183 -0.001584416 0.001523735 0.013911744 0.003937802 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -485.832546950346 -485.833473674827 -0.000926724481 -485.833471864106 0.000001810721 -485.833476093831 -0.000004229724 -485.833844602203 -0.000368508372 -485.833845104213 -0.000000502011 -485.833845102167 0.000000002046 -485.833845212846 -0.000000110679 -485.833845213869 -0.000000001023 -485.833845214018 -0.000000000150 -485.833845214017 0.000000000002 -485.833845214 11 4.831134437657e+02 -2.609545588413e+03 8.994287047873e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430790. IVT= 99292 IEndB= 99292 NGot= 939524096 MDV= 852258599 LenX= 852258599 LenY= 852231914 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= 13203 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 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 -13.964732 -9.912184 -9.911805 -9.885097 -9.884043 -9.883685 -9.883298 -9.882723 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.15937 0.83090 0.82873 0.81369 0.91000 1.03699 1.09418 0.09252 0.28692 0.26946 1.17440 0.81413 0.73253 0.54577 0.82063 0.86570 0.89018 -0.01154 0.08248 0.13369 1.17438 0.81412 0.72992 0.55303 0.81363 0.86609 0.89967 -0.01230 0.04388 0.16749 1.17432 0.81420 0.72603 0.62067 0.85847 0.91723 0.87679 0.11185 0.21542 0.13859 1.17432 0.81417 0.72405 0.64155 0.84442 0.89316 0.91608 0.09148 0.15626 0.21707 1.17431 0.81421 0.72329 0.62160 0.87811 0.89273 0.88222 0.12237 0.14541 0.15773 1.17430 0.81418 0.72269 0.63396 0.86375 0.88144 0.91064 0.08446 0.16323 0.20014 1.17433 0.81425 0.72357 0.62433 0.85595 0.90298 0.88482 0.10565 0.19153 0.14896 1.17433 0.81427 0.72479 0.61474 0.89000 0.87813 0.87678 0.15507 0.14996 0.15270 1.17431 0.81425 0.72253 0.63039 0.85679 0.88400 0.91053 0.06791 0.14530 0.18693 1.17431 0.81426 0.72281 0.62395 0.87662 0.88732 0.88767 0.11918 0.12055 0.16386 1.17431 0.81428 0.72372 0.62356 0.88822 0.87026 0.89239 0.14154 0.09482 0.16213 0.51715 0.29480 0.51925 0.27793 0.51146 0.27259 0.51664 0.27176 0.51561 0.27665 0.51121 0.28198 0.50733 0.26472 0.51221 0.30929 0.51615 0.27995 0.51321 0.26567 0.51278 0.31247 0.51592 0.27791 0.51653 0.27055 0.51619 0.27205 0.51581 0.27777 0.51480 0.28958 0.51308 0.29815 0.51334 0.29484 0.51519 0.28804 0.51523 0.28742 0.51340 0.29997 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 N 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 -0.322751 -0.047965 -0.049916 -0.453574 -0.472566 -0.411991 -0.448806 -0.426374 -0.430779 -0.392939 -0.390517 -0.385237 0.188050 0.202820 0.215949 0.211605 0.207732 0.206814 0.227955 0.178499 0.203897 0.221121 0.174751 0.206171 0.212919 0.211755 0.206424 0.195619 0.188772 0.191819 0.196772 0.197344 0.186628 0.00000 1.08894724e-01 2.25263123e-01 2.75424290e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2768 0.5726 0.7001 0.9458 -75.4262 -77.2483 -75.0379 -0.5268 -0.1742 -1.5967 0.4780 -1.3441 0.8662 -0.5268 -0.1742 -1.5967 -3.0795 -6.5262 1.3888 -0.0959 -5.4369 -1.9553 -0.7555 -5.4004 2.5149 -2.0933 -3476.2652 -494.3653 -338.2352 1.6436 -10.8213 -15.4435 -4.5951 -18.6748 -5.8559 -655.8048 -629.9236 -134.9673 4.9598 -7.8669 -0.3485 0 -485.8338452 6.501E-9 1.1E-5 0.3553469,-0.999334,0.643987,-0.3916608,-0.1294999,-1.1871046 C01 [X(C11H21N1)] 0.1088947 0.2252631 0.2754243 @ 0.000014701 -0.000014380 0.000009213 -0.000025781 0.000001431 -0.000023174 -0.000001859 0.000020565 0.000013347 -0.000002467 -0.000019277 0.000013641 0.000006957 0.000008136 -0.000007906 -0.000002936 -0.000000326 0.000015090 0.000014340 0.000014870 -0.000006704 -0.000002284 -0.000008065 -0.000019267 -0.000002638 -0.000026182 -0.000007969 0.000001890 0.000010344 0.000016524 -0.000000996 0.000004676 0.000004244 0.000008049 -0.000012534 -0.000004367 0.000004462 -0.000000754 0.000000149 0.000005761 0.000008916 0.000007257 0.000009532 -0.000009137 -0.000008288 0.000002264 -0.000006034 -0.000012120 -0.000002197 -0.000003643 -0.000011856 0.000009971 -0.000015570 -0.000003559 -0.000003297 0.000008854 0.000004629 -0.000008046 -0.000000919 -0.000006097 -0.000015837 -0.000002132 -0.000007748 0.000009193 0.000000250 0.000010424 0.000007461 0.000001168 0.000007165 0.000000388 -0.000009283 -0.000014658 -0.000006946 -0.000012029 -0.000012765 -0.000010760 -0.000008332 -0.000015719 0.000003336 -0.000014709 -0.000015997 -0.000014625 0.000014314 0.000007261 -0.000010269 0.000013444 0.000003587 0.000008747 0.000014280 0.000018498 0.000007064 0.000016495 0.000019492 -0.000003121 0.000014172 0.000014260 -0.000000058 0.000011390 0.000013414 146.12439999999998 AuxInfo=1/0/N:12,10,11,8,9,6,7,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/rA:33NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;s3;s3;s4;s5s8;s6;s7;s10s11;s2;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000219797 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H21N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.12439999999998 0 1 AuxInfo=1/0/N:12,10,11,8,9,6,7,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/rA:33NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;s3;s3;s4;s5s8;s6;s7;s10s11;s2;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27394.inp" -scrdir="/scratch/" chk=000219797-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 000219797 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 14 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 14.0030740 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000115 0.000031 0.032183 0.013953 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.034454e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 741.1695889871 162 372 162 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.12439999999998 AuxInfo=1/0/N:12,10,11,8,9,6,7,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/rA:33NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;s3;s3;s4;s5s8;s6;s7;s10s11;s2;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.480040 0.000000 1.487081 2.537417 0.000000 2.530681 1.551642 3.152481 0.000000 2.507240 1.547899 3.887716 2.414766 0.000000 2.566681 3.155226 1.558201 3.909854 4.563450 0.000000 2.470028 3.851793 1.546617 4.481624 4.961147 2.543573 0.000000 3.789037 2.469082 4.630262 1.559999 2.481827 5.215305 5.973437 0.000000 3.773009 2.443928 4.961931 2.498512 1.552561 5.500433 6.210657 1.569237 0.000000 3.920737 4.584869 2.571736 5.054708 6.052672 1.548653 2.983091 6.424005 6.913924 0.000000 3.858599 5.093548 2.566060 5.517918 6.360540 2.977750 1.547779 7.062562 7.497069 2.550000 0.000000 4.391175 5.425324 3.009536 5.976288 6.790866 2.552662 2.560878 7.450588 7.857005 1.546712 1.547905 0.000000 2.175036 1.119812 2.850203 2.179267 2.170760 2.869410 4.283493 2.823792 2.752970 4.312586 5.362359 5.371512 0.000000 2.100079 2.757663 1.109913 2.773915 4.181061 2.172545 2.162078 4.325060 4.996287 2.803370 2.803594 3.370306 3.154605 0.000000 2.612586 2.159791 3.229570 1.106984 2.795564 4.344371 4.275856 2.213653 3.071701 5.386653 5.340709 6.072751 3.067630 2.734931 0.000000 2.997704 2.231945 3.100030 1.105131 3.402802 3.610348 4.501238 2.226572 3.401183 4.509344 5.261043 5.570275 2.476819 2.473730 1.787148 0.000000 2.928277 2.228036 4.310604 3.414276 1.106438 4.772734 5.277574 3.437704 2.228016 6.316424 6.705998 7.010404 2.488240 4.830077 3.852860 4.305584 0.000000 2.625475 2.162345 4.064813 2.753565 1.107484 5.047048 4.879890 2.951974 2.206153 6.475078 6.347773 7.013198 3.071752 4.313836 2.681493 3.824897 1.790977 0.000000 1.031751 2.085059 2.083619 3.417691 2.670527 2.847982 2.656266 4.483546 4.129917 4.245222 4.114899 4.555124 2.558507 2.968781 3.536623 3.951026 2.696111 2.779762 0.000000 2.804943 3.484823 2.181475 4.568955 4.662164 1.111762 2.806479 5.757310 5.751534 2.184954 3.372549 2.821568 3.116924 3.084920 5.023233 4.460110 4.613456 5.168757 2.668227 0.000000 2.830989 2.857120 2.201892 3.489255 4.281305 1.107646 3.509258 4.603776 4.955485 2.191080 3.989649 3.513408 2.264978 2.516531 4.170775 3.081994 4.527945 4.956509 3.229971 1.783515 0.000000 2.663772 4.047640 2.172729 4.495763 4.966261 3.498932 1.105937 5.957464 6.211957 3.986268 2.201049 3.525193 4.723032 2.482468 4.027028 4.657207 5.390445 4.646048 2.926788 3.809713 4.345776 0.000000 2.710878 4.139553 2.175336 5.077142 5.057065 2.815189 1.112324 6.466621 6.447210 3.394666 2.182260 2.841309 4.483837 3.078981 4.958147 5.226100 5.142452 4.993819 2.452382 2.620021 3.823219 1.782707 0.000000 4.501316 3.352065 5.331144 2.209430 3.200585 6.091383 6.559385 1.104718 2.227657 7.223337 7.632429 8.171272 3.873406 4.892782 2.391030 2.823289 4.210037 3.350314 5.238609 6.693070 5.552295 6.380869 7.128614 0.000000 4.469555 3.079969 5.113910 2.213434 3.285565 5.415988 6.566638 1.105447 2.213712 6.528802 7.521054 7.720724 3.052148 4.762588 3.062860 2.408707 4.083190 3.946789 5.162861 5.996735 4.620502 6.686192 7.078064 1.774051 0.000000 4.332873 2.934034 5.436205 3.187999 2.195513 5.682224 6.767684 2.210681 1.106172 7.101803 8.002146 8.165154 2.813101 5.552129 3.971968 3.886616 2.438422 3.087243 4.578033 5.840485 4.996359 6.919658 6.924504 2.997746 2.344356 0.000000 4.574403 3.391438 5.850816 3.325551 2.214737 6.518613 6.987334 2.236082 1.104457 7.937680 8.332533 8.806407 3.825608 5.864573 3.641161 4.285003 2.760454 2.445882 4.869607 6.742336 6.031208 6.854744 7.202681 2.401022 2.917565 1.776658 0.000000 4.747535 5.250323 3.532184 5.785788 6.682219 2.193351 3.992234 7.031609 7.468667 1.107596 3.514181 2.193761 4.766206 3.812832 6.257607 5.191863 6.839152 7.228025 4.969651 2.518759 2.522763 5.037730 4.227255 7.902674 6.999395 7.505089 8.533257 0.000000 4.229253 4.739575 2.841347 4.857900 6.275178 2.182159 3.387680 6.232314 6.963776 1.110291 2.826550 2.179475 4.537957 2.618473 5.143457 4.128929 6.708468 6.670676 4.777119 3.098475 2.511444 4.211483 4.070768 6.934045 6.273974 7.209227 7.975635 1.779320 0.000000 4.180724 5.263736 2.847272 5.368718 6.595866 3.397639 2.179675 6.925653 7.577234 2.831564 1.110062 2.179552 5.592666 2.631283 5.105693 4.980215 7.101750 6.553791 4.667019 4.064274 4.235739 2.508718 3.094486 7.387779 7.350643 8.142713 8.396027 3.840543 2.655348 0.000000 4.654549 5.994710 3.521529 6.467427 7.149440 3.980755 2.188723 8.008641 8.371792 3.513373 1.107486 2.194279 6.327294 3.812456 6.188492 6.285776 7.440169 7.027063 4.771518 4.193310 5.034830 2.542589 2.501969 8.533530 8.532709 8.916719 9.150333 4.360789 3.839030 1.778620 0.000000 5.442063 6.430440 4.013379 6.850523 7.837511 3.516082 3.520440 8.330727 8.843115 2.193444 2.192539 1.107552 6.349372 4.191833 6.925674 6.332918 8.091877 8.057634 5.653970 3.835543 4.358917 4.367803 3.851210 9.016174 8.540225 9.143960 9.803221 2.537457 2.504602 2.498526 2.538758 0.000000 4.597555 5.693390 3.421842 6.490583 6.933257 2.828709 2.844304 7.909648 8.111740 2.179170 2.181445 1.109965 5.578457 4.058452 6.634588 6.211356 6.980706 7.173899 4.510230 2.643387 3.831958 3.856699 2.673663 8.697364 8.207514 8.354700 9.051451 2.505937 3.092094 3.092680 2.504594 1.780967 0.000000 C11H21N 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 0 146.12439999999998 AuxInfo=1/0/N:12,10,11,8,9,6,7,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/rA:33NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;s3;s3;s4;s5s8;s6;s7;s10s11;s2;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3274001 0.3964032 0.3803932 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= 6555 NPrTT= 32193 LenC2= 6157 LenP2D= 20855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.25D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -485.524737893524 -485.609189455416 -0.084451561892 -485.832583779598 -0.223394324182 -485.833087123752 -0.000503344154 -485.833423665917 -0.000336542165 -485.833470260285 -0.000046594368 -485.833471965340 -0.000001705055 -485.833810548407 -0.000338583067 -485.833810977959 -0.000000429553 -485.833810976393 0.000000001566 -485.833810988156 -0.000000011763 -485.833810988607 -0.000000000451 -485.833810988623 -0.000000000015 -485.833810988625 -0.000000000003 -485.833810989 14 4.831135897974e+02 -2.609545727484e+03 8.994287377107e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431066. IVT= 99568 IEndB= 99568 NGot= 939524096 MDV= 852258323 LenX= 852258323 LenY= 852231638 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89341035. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 5.41D-15 1.00D-09 XBig12= 1.06D+02 1.77D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 5.41D-15 1.00D-09 XBig12= 5.27D+00 3.29D-01. 99 vectors produced by pass 2 Test12= 5.41D-15 1.00D-09 XBig12= 1.28D-02 1.15D-02. 99 vectors produced by pass 3 Test12= 5.41D-15 1.00D-09 XBig12= 2.06D-06 1.03D-04. 38 vectors produced by pass 4 Test12= 5.41D-15 1.00D-09 XBig12= 7.01D-11 7.70D-07. 3 vectors produced by pass 5 Test12= 5.41D-15 1.00D-09 XBig12= 3.14D-15 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 437 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.190 0.735 109.936 -1.719 1.494 105.288 192.121 1.231 181.905 -1.002 3.942 181.087 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1538.500S 2017-11-27T18:24:05.000+01:00 -13.96473 -9.91218 -9.91180 -9.88510 -9.88404 -9.88368 -9.88330 -9.88273 -9.88021 -9.88004 -9.87975 -9.87731 -0.81328 -0.74395 -0.72204 -0.65916 -0.64985 -0.62770 -0.60314 -0.53890 -0.53086 -0.50131 -0.48938 -0.48425 -0.43072 -0.42308 -0.41755 -0.38898 -0.38087 -0.37521 -0.36491 -0.35394 -0.34605 -0.33313 -0.32260 -0.30428 -0.29345 -0.29069 -0.28636 -0.28276 -0.27892 -0.27284 -0.26593 -0.26345 -0.25808 -0.25100 -0.15545 0.07204 0.08901 0.09409 0.10031 0.10691 0.10892 0.11492 0.11863 0.12392 0.13024 0.13791 0.14687 0.15292 0.16411 0.16929 0.17027 0.18123 0.18572 0.19245 0.19657 0.20067 0.20220 0.20538 0.20944 0.21930 0.22199 0.22631 0.23682 0.24000 0.24830 0.25729 0.26357 0.27385 0.28203 0.28966 0.29324 0.30361 0.30646 0.31354 0.32954 0.33072 0.34321 0.35498 0.36416 0.37657 0.37890 0.37987 0.39161 0.39812 0.42127 0.43163 0.44719 0.45547 0.45892 0.46849 0.47513 0.48381 0.49321 0.50634 0.51780 0.52139 0.54596 0.57324 0.65842 0.65970 0.68880 0.70541 0.75745 0.78128 0.82309 0.84563 0.89237 0.93963 0.94367 0.94955 0.96344 0.97900 0.98124 1.00392 1.01052 1.01970 1.04808 1.06245 1.08335 1.11070 1.11766 1.12265 1.12695 1.14461 1.16673 1.17231 1.18920 1.20339 1.21670 1.21919 1.25716 1.29222 1.31617 1.38615 1.42010 1.45866 1.51843 1.65497 22.46591 22.51573 22.59953 22.61004 22.62491 22.62839 22.67369 22.67482 22.68562 22.69649 22.70270 31.57813 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 N 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 -0.322814 -0.047890 -0.049728 -0.453656 -0.472511 -0.412062 -0.448751 -0.426363 -0.430831 -0.392918 -0.390660 -0.385121 0.188032 0.202763 0.215964 0.211614 0.207717 0.206798 0.227953 0.178484 0.203880 0.221118 0.174739 0.206179 0.212923 0.211767 0.206433 0.195625 0.188767 0.191835 0.196783 0.197335 0.186597 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N C C C C C C C C C C C -0.094861 0.140142 0.153035 -0.026079 -0.057995 -0.029698 -0.052894 -0.007260 -0.012631 -0.008527 -0.002042 -0.001189 0.00000 -1.13709539e-01 2.33114067e-01 -2.66874099e-01 1.47189668e+02 7.35080964e-01 1.09936356e+02 -1.71945774e+00 1.49352840e+00 1.05287836e+02 -23.2742 -0.0005 0.0005 0.0006 4.3546 16.9123 35.6180 47.7439 58.4796 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.0393 47.5891 58.1224 82.6337 151.7443 177.6526 216.1798 267.0042 303.6629 324.0227 410.3569 430.3276 440.0331 465.5866 536.2330 578.9287 619.0195 670.9250 757.6610 778.5628 788.0354 816.4105 838.2987 862.6601 878.8355 891.1937 891.8207 919.1827 947.8707 958.7012 969.1826 976.2653 1039.0192 1049.2795 1052.0203 1070.8776 1073.7400 1101.4080 1110.5570 1145.3950 1153.4328 1168.2180 1172.7141 1189.5057 1204.3897 1226.9735 1242.6739 1249.6638 1255.1848 1266.2757 1278.3126 1289.4606 1296.2485 1300.2386 1305.1156 1323.0418 1328.8130 1334.2340 1338.7703 1339.2357 1354.3671 1358.1856 1455.4427 1458.1321 1460.9609 1462.3272 1465.0773 1468.4641 1472.4432 1474.8937 1475.7158 1492.1733 2849.5861 2947.6712 2951.1907 2963.0362 2964.7966 2965.4874 2975.2061 2985.4891 2991.7413 2994.6262 3011.7081 3021.4062 3024.8513 3026.8858 3036.3082 3038.4400 3045.2767 3051.4657 3059.3382 3078.4466 3402.6561 2.1184 1.9979 3.1185 3.0392 2.6943 2.3871 1.7995 4.0364 2.2154 2.1668 2.2424 2.6310 2.4853 1.7017 2.3967 2.0741 2.8762 1.8387 1.2003 1.6380 1.8690 1.5370 2.1751 3.3797 1.7309 1.6238 2.3351 1.8212 1.7660 1.6792 1.6830 1.5433 1.8067 2.3431 1.3664 1.8173 1.6371 2.3973 2.5125 2.7212 2.3363 1.4787 1.4477 1.5572 1.4790 1.2623 1.2861 1.2582 1.2812 1.2886 1.2481 1.2011 1.3536 1.3080 1.3229 1.4347 1.3157 1.4063 1.4879 1.4401 1.5327 1.4974 1.1924 1.1193 1.0959 1.0875 1.0801 1.0873 1.0877 1.0887 1.0903 1.0998 1.0808 1.0667 1.0652 1.0616 1.0600 1.0668 1.0788 1.0581 1.0595 1.0627 1.0663 1.0962 1.0977 1.0991 1.1004 1.1004 1.0988 1.1028 1.1041 1.1047 1.0734 0.0015 0.0027 0.0062 0.0122 0.0366 0.0444 0.0495 0.1695 0.1204 0.1340 0.2225 0.2871 0.2835 0.2173 0.4060 0.4096 0.6493 0.4877 0.4060 0.5850 0.6838 0.6036 0.9006 1.4818 0.7877 0.7599 1.0942 0.9066 0.9349 0.9093 0.9314 0.8666 1.1491 1.5199 0.8910 1.2279 1.1121 1.7135 1.8258 2.1034 1.8313 1.1890 1.1730 1.2981 1.2640 1.1196 1.1702 1.1577 1.1893 1.2174 1.2017 1.1767 1.3400 1.3028 1.3276 1.4796 1.3688 1.4750 1.5712 1.5218 1.6564 1.6275 1.4882 1.4022 1.3781 1.3702 1.3660 1.3814 1.3895 1.3954 1.3989 1.4427 5.1707 5.4609 5.4658 5.4916 5.4895 5.5272 5.6262 5.5566 5.5875 5.6152 5.6984 5.8958 5.9178 5.9330 5.9769 5.9857 6.0039 6.0503 6.0883 6.1682 7.3223 0.0174 0.0586 0.1871 0.2417 0.7250 0.4699 0.1969 0.4598 1.0525 2.4270 2.3610 1.5814 7.6716 3.5818 7.1634 16.5537 0.6358 68.0968 5.2743 2.9303 2.2774 1.8696 4.7351 0.4939 11.7574 11.6890 3.7110 0.1382 3.6547 1.4603 8.3461 2.5561 2.2870 1.9082 0.7142 3.5821 1.8971 0.7516 0.5118 39.4425 12.8963 4.9771 2.5678 0.9170 4.8433 1.1437 3.0547 7.0099 2.3317 2.2709 0.2675 4.8058 0.8678 1.3259 0.7234 1.0242 2.4194 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