Gaussian 09 GINC-KIMIK2076 CBGUSER 000192008 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 298.1855999999998 0 1 AuxInfo=1/0/N:23,13,14,22,17,18,19,20,8,11,7,15,21,10,9,12,16,6,5,1,3,4,2/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,16.3,17.3,21.1,22.1/rA:48OOO1O1ONCCCCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s6;s10;s3s6s9;s7;s7;s11;s2s4s10;s15;s15;s17;s18;s5s19s20;s2;s22;s7;s8;s8;s9;s10;s11;s11;s6;s13;s13;s13;s14;s14;s14;s1;s17;s18;s19;s20;s22;s22;s23;s23;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28705.inp" -scrdir="/scratch/" chk=000192008.chk nprocshared=4 mem=3GB #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 000192008 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 16 16 16 16 16 14 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 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 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 R45 R46 R47 R48 1 1 2 2 3 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 17 17 18 18 19 19 20 20 22 22 22 23 23 23 9 38 16 22 12 16 21 48 10 12 31 8 13 14 24 9 25 26 12 27 11 16 28 15 29 30 32 33 34 35 36 37 17 18 19 39 20 40 21 41 21 42 23 43 44 45 46 47 1.4213 0.9925 1.3671 1.4741 1.2199 1.2091 1.3747 0.9882 1.4731 1.3941 1.0184 1.5442 1.5332 1.5332 1.1218 1.5331 1.1069 1.1091 1.5437 1.1154 1.543 1.5351 1.1364 1.5023 1.1121 1.1138 1.0964 1.0951 1.0946 1.0955 1.0948 1.0961 1.4066 1.4033 1.3918 1.091 1.3959 1.0938 1.4055 1.0878 1.402 1.0851 1.5125 1.1035 1.1036 1.0986 1.099 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A84 9 16 21 10 10 12 8 8 8 13 13 14 7 7 7 9 9 25 1 1 1 8 8 12 6 6 6 11 11 16 10 10 10 15 15 29 3 3 6 7 7 7 32 32 33 7 7 7 35 35 36 11 11 17 2 2 4 15 15 19 15 15 20 17 17 21 18 18 21 5 5 19 2 2 2 23 23 43 22 22 22 45 45 46 1 2 5 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 38 22 48 12 31 31 13 14 24 14 24 24 9 25 26 25 26 26 8 12 27 12 27 27 11 16 28 16 28 28 15 29 30 29 30 30 6 9 9 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 4 10 10 19 39 39 20 40 40 21 41 41 21 42 42 19 20 20 23 43 44 43 44 44 45 46 47 46 47 47 110.6104 116.9091 112.1437 120.4885 115.8558 122.13 111.256 110.0237 107.77 110.5478 108.5612 108.5896 111.4354 110.3291 109.481 110.451 109.4001 105.57 111.8083 107.7464 102.5974 109.1009 112.4845 112.9079 111.2793 111.874 108.6149 109.2218 109.0507 106.6567 113.4641 108.5492 108.5547 110.5387 110.2783 105.0923 121.9544 121.9165 116.1147 110.9911 111.6044 111.9903 106.9743 107.1896 107.8397 111.5725 111.9565 111.0648 107.6505 107.1112 107.2376 120.1424 120.0991 119.7573 122.1912 111.1498 126.659 120.7044 119.8038 119.4912 120.6844 119.8099 119.5052 118.3147 121.9678 119.7159 118.2986 120.5054 121.1954 115.1345 122.6255 122.2397 103.7226 107.7752 107.2156 113.7911 113.7348 110.0322 111.5661 111.4648 111.1053 106.8701 107.8483 107.777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 38 22 22 16 16 16 48 48 12 12 12 31 31 31 10 10 31 31 13 13 13 14 14 14 24 24 24 8 8 8 14 14 14 24 24 24 8 8 8 13 13 13 24 24 24 7 7 7 25 25 25 26 26 26 1 1 8 8 27 27 6 6 6 16 16 16 28 28 28 6 6 11 11 28 28 10 10 29 29 30 30 11 11 18 18 11 11 17 17 15 15 39 39 15 15 40 40 17 17 41 41 18 18 42 42 2 2 2 43 43 43 44 44 44 1 1 1 2 2 2 2 2 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 9 9 9 16 16 22 22 22 21 21 10 10 10 10 10 10 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 8 12 27 4 10 23 43 44 19 20 11 16 28 11 16 28 3 9 3 9 9 25 26 9 25 26 9 25 26 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 12 27 1 12 27 1 12 27 3 6 3 6 3 6 15 29 30 15 29 30 15 29 30 2 4 2 4 2 4 17 18 17 18 17 18 19 39 19 39 20 40 20 40 21 41 21 41 21 42 21 42 5 20 5 20 5 19 5 19 45 46 47 45 46 47 45 46 47 -73.1105 46.7655 166.1259 -0.9435 178.9998 176.0794 55.1247 -63.295 -178.5982 1.5861 130.0873 -107.4274 10.034 -63.7049 58.7803 176.2417 -7.5137 173.846 -172.8387 8.5211 -73.4937 49.5831 165.3484 163.6451 -73.2781 42.4872 45.4097 168.4865 -75.7482 179.4491 60.2222 -60.7939 -57.9914 -177.2182 61.7657 61.0205 -58.2063 -179.2225 -60.1322 60.5942 -179.5601 176.5913 -62.6824 57.1633 57.5966 178.323 -61.8313 -65.051 175.8712 49.7744 171.9418 52.864 -73.2328 56.1541 -62.9238 170.9795 -30.0754 148.5655 91.4999 -89.8593 -142.6473 35.9935 61.3081 -61.9955 -175.7195 -62.6941 174.0023 60.2784 -178.8968 57.7996 -55.9243 2.7651 -177.2947 126.4163 -53.6435 -115.8649 64.0752 -93.637 86.7666 28.5687 -151.0276 144.3444 -35.252 -179.9478 -0.2451 -0.35 179.3526 179.8455 -0.4076 0.2475 179.9945 0.2674 179.7963 -179.4362 0.0927 -0.0687 -179.818 -179.8164 0.4343 -179.9034 -0.0869 0.5567 -179.6267 179.7908 -0.012 -0.4617 179.7355 -60.6342 58.7533 178.98 56.1797 175.5672 -64.2061 -176.7498 -57.3623 62.8644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 288 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 15382 LenP2D= 47224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.71D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00251 0.00290 0.00307 0.00317 0.00355 0.00439 0.00490 0.00593 0.00638 0.00768 0.00966 0.01335 0.01500 0.01926 0.02013 0.02022 0.02049 0.02074 0.02092 0.02106 0.02114 0.02135 0.02139 0.02169 0.03363 0.03528 0.03571 0.04203 0.04525 0.04528 0.04739 0.04845 0.04930 0.05116 0.05379 0.05412 0.05465 0.05501 0.05528 0.05573 0.05611 0.05633 0.05640 0.05789 0.05866 0.06158 0.08067 0.08426 0.09217 0.11214 0.11787 0.12893 0.13452 0.15197 0.15694 0.15904 0.15979 0.15990 0.15998 0.16000 0.16003 0.16006 0.16012 0.16016 0.16029 0.16055 0.16119 0.16131 0.16225 0.16882 0.17265 0.17613 0.18440 0.18594 0.19039 0.21670 0.21961 0.22078 0.22786 0.22982 0.23321 0.23568 0.24176 0.24897 0.24951 0.25333 0.25588 0.25929 0.26686 0.27496 0.28609 0.29206 0.29226 0.29664 0.30017 0.30381 0.30935 0.31479 0.31954 0.32189 0.32389 0.32459 0.32729 0.32893 0.33092 0.33294 0.33302 0.33817 0.33887 0.34005 0.34107 0.34145 0.34225 0.34270 0.34357 0.34419 0.34677 0.34901 0.35115 0.35317 0.35595 0.36009 0.40945 0.41400 0.41799 0.44586 0.44974 0.45322 0.45628 0.46555 0.47949 0.49240 0.49979 0.50029 0.51230 0.83413 0.98896 RFO step: Lambda=-1.48706228D-07. 1 2 0.00114982 0.00000083 0.00000046 0.00000006 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 R45 R46 R47 R48 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 A84 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 2.75459 1.89454 2.63348 2.83355 2.41547 2.36283 2.65927 1.86953 2.77581 2.58515 1.93256 2.93123 2.92428 2.92218 2.09293 2.93162 2.10023 2.09416 2.91926 2.09495 2.97451 2.88766 2.09282 2.86920 2.08666 2.08742 2.08923 2.08861 2.09455 2.08993 2.09406 2.08972 2.68540 2.68063 2.66279 2.07179 2.66903 2.07219 2.67166 2.06729 2.67533 2.07524 2.88010 2.08731 2.08701 2.08511 2.08521 2.08839 1.84497 2.03210 1.93470 2.12412 2.04487 2.11411 1.95520 1.91903 1.86449 1.93124 1.89179 1.89995 1.97451 1.90542 1.90939 1.91663 1.88211 1.87298 1.92965 1.88644 1.87757 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-0.00032 -0.00024 -0.00030 0.00000 -0.00004 -0.00007 -0.00013 -0.00017 -0.00019 -0.00010 -0.00014 -0.00016 0.00046 0.00040 0.00050 0.00060 0.00054 0.00064 0.00058 0.00053 0.00062 -0.00123 -0.00111 -0.00127 -0.00127 -0.00115 -0.00131 -0.00115 -0.00103 -0.00119 -0.00083 -0.00041 -0.00097 -0.00055 -0.00074 -0.00032 -0.00010 -0.00009 -0.00008 -0.00031 -0.00029 -0.00029 -0.00010 -0.00009 -0.00008 -0.00136 -0.00166 -0.00129 -0.00158 -0.00147 -0.00177 -0.00004 0.00019 -0.00007 0.00016 0.00004 0.00027 0.00014 -0.00003 -0.00008 -0.00025 -0.00018 -0.00004 0.00005 0.00018 0.00005 -0.00004 0.00022 0.00013 0.00002 0.00013 -0.00012 -0.00001 -0.00004 0.00002 0.00005 0.00011 0.00001 -0.00005 -0.00010 -0.00016 0.00014 0.00016 0.00017 0.00003 0.00005 0.00007 0.00008 0.00009 0.00011 0.00004 -0.00005 0.00001 -0.00001 -0.00007 0.00001 -0.00004 0.00000 -0.00002 0.00004 0.00001 -0.00005 -0.00005 0.00005 0.00000 -0.00004 -0.00001 0.00002 -0.00004 0.00000 0.00026 0.00021 -0.00004 -0.00004 -0.00003 0.00002 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0.00031 0.00063 0.00081 0.00079 0.00005 -0.00020 -0.00044 -0.00069 0.00006 -0.00002 -0.00007 0.00015 0.00006 0.00002 0.00005 -0.00003 -0.00008 -0.00022 -0.00028 -0.00026 -0.00029 -0.00035 -0.00033 -0.00024 -0.00030 -0.00028 0.00011 0.00007 0.00016 0.00028 0.00024 0.00033 0.00023 0.00019 0.00029 -0.00144 -0.00137 -0.00153 -0.00130 -0.00123 -0.00139 -0.00125 -0.00118 -0.00134 -0.00058 -0.00034 -0.00067 -0.00042 -0.00046 -0.00022 0.00038 0.00045 0.00046 -0.00003 0.00004 0.00005 0.00022 0.00029 0.00030 -0.00172 -0.00179 -0.00154 -0.00161 -0.00174 -0.00182 0.00000 0.00026 -0.00008 0.00018 -0.00001 0.00025 0.00020 0.00007 -0.00005 -0.00018 -0.00024 -0.00013 0.00002 0.00012 0.00006 -0.00002 0.00018 0.00010 0.00002 0.00008 -0.00008 -0.00002 0.00000 -0.00002 0.00008 0.00006 -0.00004 -0.00002 -0.00010 -0.00008 0.00010 0.00011 0.00011 0.00003 0.00005 0.00005 0.00008 0.00009 0.00009 2.75463 1.89450 2.63349 2.83354 2.41540 2.36285 2.65923 1.86953 2.77580 2.58518 1.93257 2.93118 2.92423 2.92222 2.09293 2.93158 2.10022 2.09419 2.91922 2.09494 2.97476 2.88787 2.09279 2.86917 2.08663 2.08744 2.08922 2.08864 2.09456 2.08991 2.09405 2.08970 2.68544 2.68061 2.66276 2.07179 2.66902 2.07218 2.67166 2.06729 2.67531 2.07525 2.88012 2.08732 2.08700 2.08511 2.08520 2.08837 1.84488 2.03212 1.93467 2.12411 2.04478 2.11422 1.95504 1.91906 1.86456 1.93124 1.89182 1.89998 1.97443 1.90535 1.90956 1.91666 1.88217 1.87290 1.92959 1.88642 1.87746 1.94327 1.91940 1.90615 1.97199 1.94636 1.89033 1.91384 1.85592 1.88081 1.98546 1.84860 1.86137 1.94219 1.93675 1.88374 2.14517 2.09080 2.04717 1.93127 1.95537 1.93617 1.87053 1.87917 1.88830 1.94267 1.93657 1.93737 1.88291 1.88249 1.87930 2.11003 2.11221 2.06084 2.15663 1.96015 2.16587 2.11989 2.08348 2.07965 2.11571 2.08500 2.08245 2.08452 2.12228 2.07630 2.08626 2.09527 2.10159 2.03900 2.14505 2.09910 1.86687 1.87877 1.88382 1.96821 1.96965 1.89255 1.93882 1.93892 1.91206 1.89660 1.88835 1.88767 -1.90638 0.22459 2.28077 0.01659 -3.09113 -3.11724 1.04636 -0.99315 -3.10775 0.02503 1.32546 -2.79254 -0.72579 -1.82988 0.33530 2.40205 -0.01476 3.11663 3.14112 -0.01067 -1.17572 0.96401 3.00881 2.95247 -1.19099 0.85381 0.89336 3.03308 -1.20530 -3.12545 1.07144 -1.04086 -0.97732 -3.06361 1.10727 1.10488 -0.98142 -3.09372 -1.02015 1.07693 -3.11725 3.09418 -1.09192 0.99709 1.01692 3.11400 -1.08018 -1.00966 -3.10689 1.06104 3.14010 1.04287 -1.07238 1.10455 -0.99268 -3.10793 -0.21069 2.94077 1.91185 -1.21988 -2.24837 0.90309 1.08002 -1.05867 -3.06227 -1.10289 3.04161 1.03801 -3.13181 1.01269 -0.99092 -0.12272 3.05295 2.07489 -1.03262 -2.19516 0.98051 -1.51855 1.60686 0.56778 -2.59000 2.66571 -0.49206 3.11570 -0.04503 -0.01017 3.11228 -3.11770 0.03277 0.00816 -3.12456 0.00384 3.13111 -3.11865 0.00862 0.00011 -3.12966 3.13284 0.00307 3.13778 0.00475 0.01013 -3.12290 -3.13918 -0.00670 -0.00946 3.12303 -1.05337 1.06006 -3.13864 1.00869 3.12212 -1.07658 -3.12245 -1.00902 1.07547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000017 0.005010 0.001150 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.587592e-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 R45 R46 R47 R48 1 1 2 2 3 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 17 17 18 18 19 19 20 20 22 22 22 23 23 23 9 38 16 22 12 16 21 48 10 12 31 8 13 14 24 9 25 26 12 27 11 16 28 15 29 30 32 33 34 35 36 37 17 18 19 39 20 40 21 41 21 42 23 43 44 45 46 47 1.4577 1.0025 1.3936 1.4994 1.2782 1.2504 1.4072 0.9893 1.4689 1.368 1.0227 1.5511 1.5475 1.5463 1.1075 1.5513 1.1114 1.1082 1.5448 1.1086 1.574 1.5281 1.1075 1.5183 1.1042 1.1046 1.1056 1.1052 1.1084 1.1059 1.1081 1.1058 1.4211 1.4185 1.4091 1.0963 1.4124 1.0966 1.4138 1.094 1.4157 1.0982 1.5241 1.1046 1.1044 1.1034 1.1034 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A84 9 16 21 10 10 12 8 8 8 13 13 14 7 7 7 9 9 25 1 1 1 8 8 12 6 6 6 11 11 16 10 10 10 15 15 29 3 3 6 7 7 7 32 32 33 7 7 7 35 35 36 11 11 17 2 2 4 15 15 19 15 15 20 17 17 21 18 18 21 5 5 19 2 2 2 23 23 43 22 22 22 45 45 46 1 2 5 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 38 22 48 12 31 31 13 14 24 14 24 24 9 25 26 25 26 26 8 12 27 12 27 27 11 16 28 16 28 28 15 29 30 29 30 30 6 9 9 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 4 10 10 19 39 39 20 40 40 21 41 41 21 42 42 19 20 20 23 43 44 43 44 44 45 46 47 46 47 47 105.709 116.4306 110.8499 121.7033 117.1622 121.1294 112.0249 109.9522 106.8272 110.6518 108.3918 108.8592 113.1312 109.1726 109.4 109.815 107.8372 107.3141 110.5607 108.0851 107.5771 111.3416 109.9654 109.2114 112.9887 111.4965 108.3125 109.6589 106.3407 107.7717 113.7541 105.921 106.6528 111.2823 110.9638 107.9276 122.9082 119.7855 117.3038 110.6526 112.0328 110.94 107.1722 107.6682 108.1901 111.3111 110.9556 111.0016 107.8831 107.8596 107.6733 120.895 121.0206 118.0779 123.5778 112.2954 124.0961 121.4615 119.3747 119.155 121.2203 119.4609 119.3169 119.4338 121.5974 118.9639 119.5343 120.0499 120.4123 116.8272 122.9017 120.2692 106.9636 107.6472 107.9347 112.7731 112.8504 108.4327 111.0849 111.0925 109.5545 108.6668 108.1946 108.1545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 38 38 38 22 22 16 16 16 48 48 12 12 12 31 31 31 10 10 31 31 13 13 13 14 14 14 24 24 24 8 8 8 14 14 14 24 24 24 8 8 8 13 13 13 24 24 24 7 7 7 25 25 25 26 26 26 1 1 8 8 27 27 6 6 6 16 16 16 28 28 28 6 6 11 11 28 28 10 10 29 29 30 30 11 11 18 18 11 11 17 17 15 15 39 39 15 15 40 40 17 17 41 41 18 18 42 42 2 2 2 43 43 43 44 44 1 1 1 2 2 2 2 2 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 9 9 9 16 16 22 22 22 21 21 10 10 10 10 10 10 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 8 12 27 4 10 23 43 44 19 20 11 16 28 11 16 28 3 9 3 9 9 25 26 9 25 26 9 25 26 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 12 27 1 12 27 1 12 27 3 6 3 6 3 6 15 29 30 15 29 30 15 29 30 2 4 2 4 2 4 17 18 17 18 17 18 19 39 19 39 20 40 20 40 21 41 21 41 21 42 21 42 5 20 5 20 5 19 5 19 45 46 47 45 46 47 45 46 -109.3035 12.7951 130.6062 0.9569 -177.0981 -178.7245 59.8282 -57.0256 -178.0542 1.4397 75.9349 -160.0199 -41.6027 -104.8801 19.1651 137.5823 -0.849 178.5811 179.9981 -0.5718 -67.3672 55.2346 172.3959 169.1558 -68.2425 48.9189 51.1826 173.7843 -69.0543 -179.0625 61.4049 -59.622 -55.9798 -175.5123 63.4607 63.3185 -56.2141 -177.241 -58.4565 61.6998 -178.6142 177.2674 -62.5762 57.1098 58.2515 178.4079 -61.9061 -57.767 -177.9335 60.8808 179.9893 59.8228 -61.3629 63.3573 -56.8091 -177.9948 -12.0381 168.5131 109.5794 -69.8694 -128.7954 51.7558 61.8585 -60.6833 -175.4819 -63.1887 174.2694 59.4708 -179.4523 58.0058 -56.7928 -6.933 175.0239 118.9706 -59.0725 -125.6737 56.2832 -87.0066 92.0514 32.5357 -148.4063 152.7345 -28.2075 178.5054 -2.5841 -0.5797 178.3308 -178.6173 1.8853 0.4666 -179.0308 0.2167 179.4007 -178.6961 0.4879 0.005 -179.3207 179.5031 0.1774 179.7814 0.2734 0.5758 -178.9322 -179.8597 -0.3826 -0.5365 178.9406 -60.3594 60.7305 -179.8369 57.7917 178.8817 -61.6858 -178.9077 -57.8177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 298.1855999999998 AuxInfo=1/0/N:23,13,14,22,17,18,19,20,8,11,7,15,21,10,9,12,16,6,5,1,3,4,2/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,16.3,17.3,21.1,22.1/rA:48OOO1O1ONCCCCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s6;s10;s3s6s9;s7;s7;s11;s2s4s10;s15;s15;s17;s18;s5s19s20;s2;s22;s7;s8;s8;s9;s10;s11;s11;s6;s13;s13;s13;s14;s14;s14;s1;s17;s18;s19;s20;s22;s22;s23;s23;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.562740 0.000000 2.711583 3.970331 0.000000 6.984741 2.256619 4.747522 0.000000 9.107621 6.354320 8.634094 6.741559 0.000000 3.605784 2.579578 2.287246 3.651166 6.363829 0.000000 3.016688 5.410638 4.643058 7.480673 8.890764 4.606972 0.000000 2.447386 4.106763 3.238390 6.056760 8.343236 3.275204 1.544190 0.000000 1.421318 4.277649 2.421187 5.889032 7.919272 2.494150 2.542714 1.533132 0.000000 4.847248 2.395800 2.800915 2.456576 6.426469 1.473072 5.960271 4.535099 3.871550 0.000000 5.784389 3.519552 3.995696 3.005530 5.651584 2.490111 7.066557 5.762034 4.885573 1.543021 0.000000 2.395957 3.410778 1.219871 4.601294 7.635141 1.394052 3.892282 2.506459 1.543679 2.489400 3.639301 0.000000 3.870994 5.598676 5.485155 7.725951 7.919523 4.824455 1.533221 2.540070 3.161794 6.224205 7.096611 4.489357 0.000000 4.267927 5.992503 5.609798 8.124421 9.905487 5.733828 1.533241 2.521257 3.869255 6.952787 8.192806 5.018625 2.520278 0.000000 6.368218 3.677601 5.036971 3.514918 4.149553 3.021053 7.181582 6.060965 5.299504 2.546322 1.502286 4.365949 6.896347 8.320750 0.000000 5.844432 1.367129 3.790868 1.209129 6.390757 2.492247 6.325747 4.908782 4.702777 1.535062 2.509374 3.474558 6.563938 7.057855 3.028491 0.000000 6.111479 4.479705 5.379983 4.806395 3.622188 3.309576 6.880979 5.990833 5.106807 3.416254 2.521418 4.524399 6.376676 8.148565 1.406590 4.125633 0.000000 7.518812 3.765281 6.060723 3.290976 3.683060 4.018231 7.968572 6.858828 6.337683 3.352376 2.518058 5.405620 7.614305 8.957580 1.403309 3.182602 2.430464 0.000000 7.060524 5.214305 6.606573 5.681356 2.346653 4.434729 7.403818 6.718663 5.995136 4.637256 3.804637 5.642995 6.633937 8.621083 2.432021 5.074871 1.391775 2.813836 0.000000 8.325122 4.611507 7.181919 4.460925 2.435957 4.995477 8.438085 7.514790 7.087747 4.593689 3.805543 6.382850 7.845954 9.400940 2.432491 4.337960 2.813852 1.395884 2.458364 0.000000 8.100522 5.249755 7.394901 5.513422 1.374742 5.143398 8.160301 7.432173 6.915584 5.096255 4.279075 6.461024 7.373000 9.227602 2.776793 5.137934 2.401701 2.402019 1.405513 1.402018 0.000000 6.798755 1.474117 5.269178 2.694295 6.792188 4.045027 6.167769 5.014690 5.504497 3.773506 4.763036 4.782406 6.319013 6.442181 4.749409 2.422029 5.605788 4.439989 6.116095 5.059211 5.853216 0.000000 6.700194 2.349116 5.735089 4.149122 6.998474 4.529232 5.407636 4.553476 5.378889 4.717227 5.766183 5.078420 5.447738 5.467010 5.575820 3.637249 6.135185 5.355106 6.459842 5.718202 6.249975 1.512461 0.000000 2.563968 6.227768 4.737602 8.173006 9.544041 5.040362 1.121779 2.168008 2.650337 6.427524 7.476512 4.124864 2.168900 2.169290 7.694156 6.999081 7.307404 8.616957 7.898139 9.139307 8.791390 7.107685 6.455420 0.000000 3.394060 3.234886 3.550374 5.348225 7.640804 3.009648 2.190320 1.106935 2.182140 4.146307 5.385275 2.693997 2.714628 2.883234 5.533951 4.229623 5.574763 6.151721 6.211492 6.743189 6.752196 4.018632 3.473936 3.090244 0.000000 2.683415 4.339333 3.082858 6.141409 9.242313 3.740886 2.181036 1.109091 2.170296 4.790439 6.164218 2.761349 3.482314 2.626024 6.666481 5.079892 6.768839 7.434375 7.600914 8.209451 8.266130 5.145380 4.769629 2.603067 1.764780 0.000000 1.988884 4.627776 3.270753 6.254950 7.232261 2.693881 2.754175 2.214141 1.115356 4.155353 4.880949 2.228755 2.815269 4.244151 5.030897 5.052357 4.557829 6.111548 5.300226 6.700504 6.324516 5.871098 5.680930 2.839679 2.650832 3.115433 0.000000 4.805847 3.092540 2.330581 2.805911 7.519323 2.128387 6.295379 4.800256 4.089347 1.136394 2.194765 2.553909 6.793054 7.234124 3.510490 2.155886 4.375797 4.316772 5.668716 5.626678 6.172639 4.371988 5.375175 6.646389 4.589988 4.826120 4.583103 0.000000 5.490023 4.406098 3.898037 4.024575 6.116957 2.747420 7.176947 5.932052 4.814938 2.170101 1.112062 3.632936 7.233369 8.419721 2.160045 3.467360 2.663203 3.392769 4.033642 4.556787 4.783252 5.742759 6.653626 7.426289 5.750232 6.346695 4.745144 2.490163 0.000000 6.701944 3.979832 4.634007 2.765356 6.138975 3.435806 8.034281 6.664022 5.851796 2.171479 1.113830 4.493711 8.131515 9.086319 2.158087 2.733487 3.371738 2.685650 4.536813 4.050144 4.779533 5.033089 6.234382 8.460832 6.251283 6.954446 5.940519 2.478576 1.767010 0.000000 3.954086 2.545329 3.201504 3.937469 5.560464 1.018431 4.406661 3.277236 2.672028 2.125009 2.806475 2.119138 4.315161 5.557459 2.795273 2.776983 2.833272 3.693679 3.737674 4.436059 4.429461 3.905552 4.179795 4.958120 2.826511 3.978561 2.537631 3.027825 3.169285 3.825952 0.000000 4.608694 6.656232 6.481590 8.804732 8.578872 5.901402 2.181078 3.499156 4.122467 7.311979 8.145237 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3.529661 4.160359 7.512487 8.393231 5.622687 1.105575 2.766434 8.325615 8.036875 7.593494 9.265520 7.892424 9.524815 8.877361 8.042624 7.314079 2.535346 3.787012 4.356884 3.834355 7.938470 8.306562 9.426803 5.556670 0.000000 3.360452 6.096676 5.290216 8.067792 7.843123 4.706192 2.213464 2.859704 2.872264 6.163949 6.850331 4.283136 1.105246 3.519466 6.688674 6.818797 5.867440 7.679832 6.180148 7.934272 7.241993 7.114618 6.600957 2.509936 3.147150 3.892795 2.236497 6.698371 6.733333 7.921101 4.249129 1.779159 0.000000 4.464381 5.542982 5.909234 7.719055 8.292802 4.835099 2.202078 2.830338 3.572536 6.218717 7.205161 4.759693 1.108388 2.832275 7.095153 6.516363 6.542941 7.895823 6.861903 8.172789 7.684367 6.294327 5.526856 3.099590 2.573681 3.801758 3.178684 6.743945 7.317617 8.190483 4.150940 1.787359 1.793025 0.000000 4.405824 6.966526 5.718099 8.548305 11.289961 5.760310 2.203945 2.784618 4.173755 6.937741 8.205119 5.150148 3.515552 1.105943 8.786003 7.486850 8.567114 9.821013 9.393832 10.560789 10.357927 7.884660 7.544288 2.518444 3.221944 2.467468 4.794159 6.840651 8.067746 9.010675 5.642593 3.781621 4.382590 3.855027 0.000000 4.998966 6.164401 6.170974 8.059337 10.449756 5.512691 2.201099 2.806556 4.300628 6.725847 8.047173 5.280747 2.824835 1.108130 8.395722 6.979132 8.175432 9.251673 8.821768 9.837160 9.630822 6.858162 6.242407 3.103345 2.657720 3.015386 4.601066 6.861349 8.122550 8.877756 5.087362 3.141916 3.858352 2.661810 1.789894 0.000000 4.993415 7.658173 6.797287 9.534790 11.279607 6.582364 2.199948 3.508835 4.766188 7.911784 9.086041 6.041969 2.780535 1.105831 9.403857 8.395777 8.971913 10.389844 9.568853 10.921285 10.532394 8.473835 7.851114 2.537378 3.843593 3.717535 5.022582 8.025346 8.982205 9.994396 6.253397 2.542803 3.787831 3.170843 1.787768 1.787415 0.000000 1.002548 6.187857 2.010870 7.046638 8.755123 3.643982 3.800624 3.023059 1.980213 4.633880 5.067883 2.280783 4.677300 4.998582 5.737259 5.995864 5.319399 7.117098 6.403509 7.972333 7.657556 7.650566 7.986030 3.366960 3.921294 2.981923 2.763273 4.546147 4.374141 5.945867 4.228142 5.463973 4.330653 5.334799 4.895226 5.639330 5.735825 0.000000 4.372601 4.730929 3.612134 5.386137 4.567865 3.087853 6.188898 5.188693 3.819038 3.472670 2.760853 3.216670 6.070765 7.587596 2.179398 4.490500 1.096344 3.430474 2.166265 3.915993 3.427647 6.005053 6.528628 6.329282 5.232744 5.773920 3.364348 4.251594 2.528717 3.759065 3.351267 7.026452 5.274915 6.168676 7.949838 7.736597 8.370441 4.356188 0.000000 7.856279 3.824387 5.993201 2.922880 4.644751 4.548265 8.945591 7.616994 6.835824 3.548278 2.762360 5.652069 8.912498 9.936958 2.178242 3.132678 3.431757 1.096554 3.921109 2.171165 3.434284 4.261848 5.445510 9.466514 7.104596 7.968106 6.641412 4.298509 3.740226 2.495410 4.651237 9.974688 8.455884 8.529290 10.206991 9.651262 10.902358 7.669481 4.341040 0.000000 6.214363 5.866041 6.048815 6.803209 2.595882 5.057392 7.460891 6.796750 5.601891 5.474384 4.746361 5.420037 6.821133 8.871102 3.466438 6.001924 2.190341 3.918350 1.093963 3.436834 2.166441 6.747982 6.945299 7.687332 6.675371 7.626297 4.748649 6.444316 4.836167 5.575439 4.865808 7.603877 5.892577 6.766132 9.478407 8.918464 9.486023 6.470743 2.516518 5.014755 0.000000 9.009567 5.164338 7.703152 5.073778 2.746087 6.057260 9.871415 8.792315 7.969291 5.515445 4.736231 7.135372 9.445926 10.951830 3.458061 5.062120 3.917944 2.180418 3.450453 1.098172 2.187305 5.262181 5.948653 10.425183 8.227500 9.396092 7.440573 6.465983 5.554460 4.800488 5.838440 10.396817 8.860539 8.978919 11.439181 10.626805 11.785083 9.034486 5.013990 2.499231 4.343359 0.000000 8.129062 2.114846 6.780292 2.730238 6.049279 4.591428 7.954674 6.800545 6.743044 4.109938 4.710037 5.955257 7.821251 8.506096 4.422499 2.714761 5.276249 3.857453 5.609687 4.292027 5.165805 1.104555 2.201391 8.813282 5.873951 7.194749 6.563152 4.856269 5.762095 4.819047 4.096860 8.807619 7.751964 7.070489 8.878457 7.862482 9.428574 8.223146 5.999645 3.580182 6.501520 4.375253 0.000000 8.002202 2.118469 6.608963 2.684656 7.675234 4.582078 7.533484 6.346111 6.620101 4.133788 5.196706 5.841372 7.668899 7.807152 5.387646 2.699034 6.286394 5.154580 6.884851 5.863330 6.689619 1.104399 2.202221 8.439315 5.374097 6.519843 6.693819 4.547999 6.149227 5.266142 4.176029 8.643555 7.825528 6.914481 8.025633 7.083151 8.775024 8.052456 6.788061 4.785539 7.741481 6.064916 1.791971 0.000000 7.393707 2.686815 6.906893 4.692056 6.001950 4.600971 6.510157 5.757456 5.952142 4.929249 5.749678 5.764057 6.019390 7.003142 5.250877 4.014673 5.482766 5.084947 5.557798 5.163802 5.396665 2.179507 1.103390 7.474515 4.742172 6.425331 5.537364 5.792775 6.586243 6.293256 3.683227 6.862686 6.041713 5.100244 7.628815 6.282867 7.749662 7.791600 5.993827 5.321276 6.104294 5.458295 2.548582 3.116542 0.000000 7.253921 2.690049 6.739170 4.666597 7.638798 4.591986 5.987331 5.212268 5.812355 4.949857 6.155640 5.646542 5.819090 6.134085 6.087037 4.004807 6.461528 6.128628 6.843426 6.529608 6.870357 2.179644 1.103445 7.028981 4.105995 5.658854 5.691494 5.537550 6.928370 6.642931 3.771219 6.649733 6.135138 4.880463 6.615746 5.273630 6.938464 7.611330 6.783623 6.197940 7.411674 6.888281 3.116140 2.549960 1.792886 0.000000 8.762296 3.400625 8.040034 4.898469 7.376592 5.773376 7.678383 6.891838 7.304766 5.827253 6.771406 6.988766 7.352233 7.885896 6.466434 4.588034 6.964423 6.104782 7.117415 6.273433 6.782205 2.161392 1.105126 8.706193 5.802662 7.372595 7.061060 6.510569 7.702997 7.091442 4.974848 8.151197 7.549571 6.371699 8.400160 7.012296 8.646814 9.086273 7.527639 6.041599 7.764028 6.345352 2.550512 2.551105 1.788929 1.788520 0.000000 9.372391 6.579617 8.677082 7.097900 0.989312 7.105889 10.140245 9.352383 8.447471 6.998266 6.225376 7.985870 9.399081 11.334825 4.724482 6.782906 4.420397 3.942543 3.244278 2.542257 1.987469 6.746488 6.978411 10.625548 8.873357 10.152583 7.659301 8.045429 6.812925 6.589734 6.733621 10.194012 8.665036 8.983351 11.989585 11.082536 12.005071 9.580218 5.374110 4.663116 3.567531 2.386160 6.008013 7.725689 6.170766 7.853792 7.367815 0.000000 0.2892362 0.1416357 0.1307034 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= 274 274 274 274 274 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 15227 LenP2D= 46476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.93D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 273 273 273 273 273 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1091.74498673389 -1091.71904819638 0.025938537513 -1092.09837868192 -0.379330485535 -1092.02817375301 0.070204928910 -1092.26552346371 -0.237349710703 -1092.29883966419 -0.033316200481 -1092.29973411407 -0.000894449881 -1092.30018687411 -0.000452760041 -1092.30021622509 -0.000029350976 -1092.30018183301 0.000034392082 -1092.30018191168 -0.000000078674 -1092.30018242248 -0.000000510801 -1092.30018636455 -0.000003942067 -1092.30018672620 -0.000000361657 -1092.30018673897 -0.000000012767 -1092.30018673938 -0.000000000408 -1092.30018673952 -0.000000000142 -1092.30018673953 -0.000000000007 -1092.30018674 18 1.088015172534e+03 -6.592777593356e+03 2.391657986143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257206 IEndB= 257206 NGot= 402653184 MDV= 402491299 LenX= 402491299 LenY= 402412458 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.76149078e-01 4.61991507e-01 -1.80591238e+00 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 8 8 8 8 8 7 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 1 1 1 -0.024724918 -0.012605225 0.014112528 -0.011943750 -0.010453302 -0.006958119 -0.026818987 0.037460633 0.053920907 0.048040984 0.044350912 0.019167133 0.012953696 -0.011565196 -0.019871418 -0.002342554 0.007889364 0.010162083 -0.004620238 -0.000226611 0.003251727 -0.003099288 0.001194069 -0.006137559 0.014675371 0.002683454 0.000436221 -0.008945424 0.004152058 0.009052041 0.006525263 0.001573195 0.020909741 0.036798042 -0.039951525 -0.053411435 -0.002070685 -0.004424205 0.000880115 -0.004282735 -0.002056813 0.000123520 -0.003288493 0.002808131 0.009004418 -0.038179738 -0.036296978 -0.002688872 -0.005532341 -0.003132570 0.003281910 0.002704681 0.009609167 0.000929768 0.000382964 -0.001819418 -0.001699597 -0.000929168 -0.000720586 0.000349652 -0.002667285 -0.003084820 0.000544985 -0.000714005 -0.000772727 -0.000121745 -0.003374356 0.001703556 -0.008818516 0.005022025 0.004811281 -0.003859820 0.001522592 -0.001220949 -0.002393848 0.000232409 -0.001295648 0.003203168 0.003122834 0.010118686 -0.001310309 0.003576622 -0.009696174 -0.014584151 -0.001931717 0.002543498 -0.004203167 -0.003782950 -0.000496470 -0.004093435 -0.002838050 -0.003177921 -0.002205970 -0.003961940 -0.003548030 -0.003127959 0.004146783 -0.004874499 0.003110378 0.004895419 0.005823302 -0.004279359 -0.003504277 0.004309949 0.004400485 0.005870040 0.004533633 -0.004419303 -0.003949627 -0.003802136 -0.004177681 0.004313801 0.001884646 0.000213777 -0.002039298 -0.001225946 0.002818382 0.000568080 0.000660672 0.001519557 0.000413601 -0.003417688 -0.001931282 0.005987767 0.003268823 -0.004870625 0.000339049 0.003404937 -0.001790744 0.001917766 0.002523600 -0.002793468 0.003258210 -0.002807740 -0.000402925 -0.002860590 0.001600026 0.002620020 0.000982444 0.003809102 -0.003595265 0.000151975 -0.000043515 -0.000265947 0.053920907 0.012620589 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1092.31989025466 -1092.32001484892 -0.000124594266 -1092.32001340381 0.000001445117 -1092.32010527584 -0.000091872030 -1092.32010632861 -0.000001052777 -1092.32010230789 0.000004020722 -1092.32010843972 -0.000006131831 -1092.32010857304 -0.000000133321 -1092.32010857565 -0.000000002604 -1092.32010857587 -0.000000000224 -1092.32010857596 -0.000000000092 -1092.32010857595 0.000000000013 -1092.32010858 12 1.087006759073e+03 -6.528814445383e+03 2.360179013861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257206 IEndB= 257206 NGot= 402653184 MDV= 402491299 LenX= 402491299 LenY= 402412458 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V -18.828104 -18.798509 -18.778444 -18.751603 -18.744496 -14.042013 -10.047985 -10.010418 -9.974949 -9.974442 -9.973418 -9.958288 -9.916913 -9.916704 -9.914136 -9.913897 -9.912399 -9.911680 -9.909467 -9.897525 -9.896561 -9.878849 -9.878296 -1.027909 -0.975711 -0.967276 -0.950240 -0.913393 -0.865569 -0.785165 -0.741496 -0.727852 -0.717955 -0.686063 -0.685079 -0.660238 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1.674576 1.704138 1.706193 1.714994 1.736034 22.284881 22.407950 22.433391 22.477222 22.525091 22.538619 22.570017 22.595061 22.604431 22.610979 22.632895 22.640920 22.656595 22.671252 22.681097 22.695886 22.777407 31.507091 41.501846 41.511489 41.522105 41.539812 41.552950 29.115624 29.116976 29.116711 29.117863 29.118345 22.044289 15.955921 15.955917 15.959681 15.957470 15.957778 15.958274 15.955546 15.954794 15.954828 15.956149 15.954902 15.956501 15.954618 15.957085 15.959722 15.957189 15.957114 2.479831 2.582201 2.380958 2.812644 2.558109 2.134035 1.533767 1.574314 1.439995 1.528134 1.625675 1.640989 1.640578 1.612550 1.335999 1.598730 1.605777 1.468549 1.563016 1.670929 1.716228 1.422886 1.426542 1.436973 1.336874 1.498573 1.295329 1.136709 1.404409 1.292005 2.156949 1.426288 1.353583 1.176094 1.471640 1.179867 1.379628 1.423304 1.386015 1.261022 1.712085 1.342338 1.433424 1.430662 1.319462 1.388681 1.155843 1.880026 1.850423 1.230191 1.524771 1.702003 1.554150 1.624153 1.432961 1.340706 2.216976 1.705597 2.330581 1.589988 1.673233 2.297404 2.227694 1.679033 2.222926 1.471759 2.031938 1.723250 1.833674 1.725662 1.515836 1.580990 1.192734 1.231048 1.579080 1.211372 1.237291 1.312301 1.685921 1.474429 1.250990 1.347732 1.405571 1.551692 1.216888 1.230601 1.420422 1.409712 1.356051 1.285154 1.266375 1.464147 1.241625 1.165172 1.455572 1.185894 1.552001 1.432239 1.763384 1.537930 1.518894 1.300925 1.322852 1.531311 1.166953 1.534093 1.338856 1.299263 1.159546 2.040141 1.752307 1.543346 1.574647 1.620079 1.486767 1.521231 1.540203 1.582273 1.535778 1.549871 1.515714 1.480534 1.425837 1.566895 1.639090 1.780581 1.723533 1.803171 1.505293 1.863284 1.815469 1.821736 1.576579 2.330296 1.784606 1.881154 1.965754 1.911331 2.171744 2.017622 2.021936 1.836625 1.791653 1.665859 2.266846 2.261333 2.386857 2.586516 2.537330 2.197515 2.032393 2.169799 2.441693 2.060824 2.133120 2.073238 2.569156 2.375307 2.124878 1.979654 2.152374 2.069157 2.177130 2.901582 2.686540 2.172162 2.240543 2.295007 2.139818 2.350746 2.513513 2.570577 2.465352 2.406093 2.487999 2.342072 2.595924 2.310484 2.579381 2.555236 2.701523 2.775746 2.786254 2.926025 2.984328 2.890391 2.801561 2.950288 2.844900 2.878764 2.834321 2.865451 2.903160 2.901781 3.044010 2.893446 2.830107 2.930582 2.822215 2.893060 2.838675 2.749575 2.781312 2.684193 2.682329 2.687840 2.679988 2.789984 2.859132 2.922212 2.783203 2.823056 2.637338 2.639963 2.744123 2.621572 2.767011 2.746520 2.789802 2.792858 2.658622 2.998261 2.946479 2.930648 2.818257 2.896405 3.000897 3.027761 3.759021 5.033443 5.085391 5.057181 5.078754 5.304665 57.409445 57.408768 57.410192 57.405067 57.406930 57.410341 57.408310 57.388766 57.389901 57.402560 57.393078 57.397330 57.388678 57.387891 57.373254 57.396444 57.383484 80.073163 105.846265 105.846029 105.850185 105.841329 105.843468 1.087006759073D+03 PT19405.400S 2017-10-19T13:52:44.000+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 43 44 45 46 47 48 O O O O O N 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 H H H -0.426601 -0.253311 -0.239247 -0.220054 -0.426465 -0.374798 0.018639 -0.446851 -0.236527 -0.179006 -0.598691 0.179919 -0.730790 -0.739087 0.470990 0.221957 -0.415413 -0.365895 -0.367556 -0.431302 0.301097 -0.225189 -0.687879 0.228734 0.215207 0.222938 0.238790 0.300148 0.234995 0.243760 0.326476 0.222581 0.221170 0.206184 0.221028 0.205121 0.219143 0.354281 0.259196 0.267586 0.259215 0.230996 0.227541 0.232666 0.229791 0.232650 0.217074 0.354788 0.00000 -14.04201 -10.04799 -10.01042 -9.97495 -9.97444 -9.97342 -9.95829 -9.91691 -9.91670 -9.91414 -9.91390 -9.91240 -9.91168 -9.90947 -9.89753 -9.89656 -9.87885 -9.87830 -1.02791 -0.97571 -0.96728 -0.95024 -0.91339 -0.86557 -0.78517 -0.74150 -0.72785 -0.71796 -0.68606 -0.68508 -0.66024 -0.62220 -0.60988 -0.59400 -0.57781 -0.56835 -0.54923 -0.53494 -0.52598 -0.50602 -0.49888 -0.49608 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13234 0.85948 0.94327 0.91797 1.25415 1.18772 0.99984 0.48878 0.44218 0.23625 1.13239 0.85929 0.94913 0.89645 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0.23011 1.17436 0.81402 0.75081 0.39634 0.87132 0.88772 0.83328 -0.09305 -0.16491 0.03229 1.17464 0.81382 0.80401 0.27074 0.78236 0.84482 0.80659 0.12227 0.10931 0.04528 1.17441 0.81402 0.75300 0.55727 0.88199 0.89245 0.83200 0.21298 0.08517 0.17116 1.17440 0.81403 0.75264 0.55713 0.87074 0.90959 0.82849 0.10385 0.20574 0.16782 1.17434 0.81412 0.74935 0.54095 0.86322 0.91866 0.84695 0.09782 0.18190 0.16867 1.17433 0.81415 0.74388 0.53473 0.89325 0.88127 0.85944 0.20694 0.07128 0.21489 1.17448 0.81405 0.77609 0.32407 0.86063 0.87958 0.78249 0.01448 -0.00679 0.09958 1.17445 0.81419 0.75151 0.60419 0.92647 0.84392 0.80058 0.14802 0.11979 0.03197 1.17421 0.81437 0.72579 0.68563 0.92291 0.93049 0.86974 0.20664 0.21727 0.12971 0.51267 0.24017 0.51222 0.30480 0.51186 0.27151 0.51428 0.25331 0.50468 0.20010 0.50896 0.22304 0.51043 0.24116 0.48338 0.16525 0.51087 0.27109 0.51336 0.25657 0.51035 0.29448 0.51151 0.27080 0.51040 0.29098 0.51109 0.27322 0.46689 0.16414 0.51555 0.24012 0.51442 0.23365 0.51112 0.23571 0.51336 0.26650 0.51253 0.25367 0.51238 0.25142 0.50828 0.25783 0.50853 0.26108 0.50654 0.27390 0.48502 0.16179 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 43 44 45 46 47 48 O O O O O N 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 H H H -0.461981 -0.296382 -0.292575 -0.234799 -0.433417 -0.374945 -0.000832 -0.391890 -0.205397 -0.167081 -0.610730 0.150326 -0.728162 -0.719584 0.497803 0.226148 -0.374448 -0.384439 -0.355988 -0.394156 0.281339 -0.215086 -0.676768 0.247162 0.182976 0.216630 0.232413 0.295221 0.267996 0.248416 0.351367 0.218043 0.230063 0.195163 0.217698 0.198626 0.215686 0.368973 0.244332 0.251928 0.253171 0.220144 0.233803 0.236196 0.233887 0.230396 0.219559 0.353193 0.00000 1.02345052e+00 1.25236196e+00 -1.87909510e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6014 3.1832 -4.7762 6.3017 -131.4499 -146.8584 -138.6627 -3.1832 -2.2191 -6.9229 7.5404 -7.8680 0.3277 -3.1832 -2.2191 -6.9229 160.7501 17.2271 14.3404 -2.5436 27.0388 -49.8430 35.5781 21.6574 -17.4541 -23.0779 -6940.6308 -2795.9100 -2097.9633 -233.9283 -435.2675 -204.5507 -65.9968 -172.2771 22.0258 -1915.2201 -1552.0873 -763.7773 86.9150 -55.4051 -26.0755 0 -1092.3201086 5.354E-9 2.274E-5 5.6060898,-5.8496978,0.2436079,-2.3666119,-1.6498304,-5.1469949 C01 [X(C17H25N1O5)] 1.0234505 1.252362 -1.8790951 @ -0.000003833 -0.000010430 0.000036771 0.000049524 0.000036260 -0.000055969 0.000024759 0.000019024 -0.000044746 0.000004017 0.000048669 -0.000017176 -0.000020097 -0.000004214 0.000010148 -0.000058579 -0.000026257 0.000025046 0.000006279 -0.000005770 0.000007670 -0.000010155 -0.000025399 0.000040332 0.000018214 0.000036671 -0.000053357 -0.000104702 -0.000044444 0.000000061 0.000074583 -0.000046190 0.000029814 -0.000013864 -0.000046809 0.000089836 0.000008035 -0.000006892 0.000022943 -0.000005424 0.000013558 -0.000026304 -0.000014125 0.000024298 0.000013868 0.000028541 -0.000001206 0.000013210 0.000003552 -0.000039901 -0.000033024 -0.000004246 -0.000017699 0.000000741 -0.000017677 0.000015588 0.000019604 -0.000012898 -0.000012516 0.000004610 0.000030889 -0.000004535 -0.000008598 -0.000000446 0.000011282 0.000018601 -0.000013600 0.000003649 -0.000018901 0.000003594 0.000005591 -0.000012491 0.000000123 0.000004151 0.000000983 -0.000001416 0.000030453 -0.000005453 0.000001804 -0.000002125 0.000001706 0.000014099 0.000015034 -0.000011075 -0.000003725 0.000004803 -0.000019498 -0.000002122 0.000009718 -0.000006812 0.000022363 0.000012251 -0.000006270 -0.000006602 0.000007458 -0.000000798 -0.000000049 -0.000002428 0.000012034 -0.000006220 0.000018639 -0.000004233 0.000002749 0.000005981 0.000001891 -0.000002629 0.000008083 0.000003602 -0.000003206 0.000008981 0.000011378 -0.000014749 0.000016980 -0.000029436 -0.000001282 -0.000004679 0.000006231 0.000001603 -0.000006669 -0.000004932 -0.000002754 -0.000008647 -0.000003270 0.000005295 -0.000005792 -0.000001258 0.000005056 -0.000007379 -0.000012130 0.000005335 -0.000006610 0.000000726 0.000002984 -0.000007339 -0.000003559 0.000006355 -0.000001449 0.000001335 0.000009212 -0.000006908 0.000003860 -0.000004568 -0.000004835 0.000002288 298.1855999999998 AuxInfo=1/0/N:23,13,14,22,17,18,19,20,8,11,7,15,21,10,9,12,16,6,5,1,3,4,2/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,16.3,17.3,21.1,22.1/rA:48OOO1O1ONCCCCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s6;s10;s3s6s9;s7;s7;s11;s2s4s10;s15;s15;s17;s18;s5s19s20;s2;s22;s7;s8;s8;s9;s10;s11;s11;s6;s13;s13;s13;s14;s14;s14;s1;s17;s18;s19;s20;s22;s22;s23;s23;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000192008 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C17H25NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.1855999999998 0 1 AuxInfo=1/0/N:23,13,14,22,17,18,19,20,8,11,7,15,21,10,9,12,16,6,5,1,3,4,2/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,16.3,17.3,21.1,22.1/rA:48OOO1O1ONCCCCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s6;s10;s3s6s9;s7;s7;s11;s2s4s10;s15;s15;s17;s18;s5s19s20;s2;s22;s7;s8;s8;s9;s10;s11;s11;s6;s13;s13;s13;s14;s14;s14;s1;s17;s18;s19;s20;s22;s22;s23;s23;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30134.inp" -scrdir="/scratch/" chk=000192008-Freq.chk nprocshared=4 mem=3GB #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 000192008 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 16 16 16 16 16 14 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 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 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| 0.000214 0.000059 0.067567 0.024836 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.078045e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1989.3085572603 280 652 280 87 87 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 48 48 48 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 0 0 0 0 0 0 298.1855999999998 AuxInfo=1/0/N:23,13,14,22,17,18,19,20,8,11,7,15,21,10,9,12,16,6,5,1,3,4,2/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,16.3,17.3,21.1,22.1/rA:48OOO1O1ONCCCCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s6;s10;s3s6s9;s7;s7;s11;s2s4s10;s15;s15;s17;s18;s5s19s20;s2;s22;s7;s8;s8;s9;s10;s11;s11;s6;s13;s13;s13;s14;s14;s14;s1;s17;s18;s19;s20;s22;s22;s23;s23;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.109796 0.000000 2.659469 4.814148 0.000000 7.281549 2.330850 5.215592 0.000000 8.522717 6.298491 7.976295 6.976147 0.000000 3.686280 2.601160 2.324921 3.662983 6.509907 0.000000 2.993936 6.048806 4.785908 7.851991 9.377902 4.577391 0.000000 2.473831 4.776978 3.453165 6.396464 8.634315 3.138019 1.551139 0.000000 1.457667 4.729899 2.445818 6.123696 7.662877 2.489302 2.589078 1.551347 0.000000 4.902137 2.427526 2.839931 2.457760 6.543763 1.468898 5.978636 4.483065 3.871718 0.000000 5.424335 3.521400 3.298686 3.049797 5.769391 2.537961 7.017057 5.599851 4.627104 1.574041 0.000000 2.430901 3.931560 1.278212 4.857366 7.282010 1.367999 3.952404 2.556840 1.544807 2.478124 3.238650 0.000000 3.737503 6.137966 5.597109 8.178478 8.631136 4.956620 1.547461 2.569234 3.167090 6.408228 7.307830 4.574927 0.000000 4.329340 6.672269 5.850195 8.476374 10.631188 5.582296 1.546349 2.536574 3.930382 6.869927 8.093889 5.082282 2.544355 0.000000 5.887289 3.637810 4.297757 3.630905 4.251533 3.098542 7.308824 6.051752 5.006668 2.590028 1.518317 3.927854 7.277656 8.489159 0.000000 6.141621 1.393578 4.295163 1.250357 6.510902 2.477445 6.651879 5.214942 4.925563 1.528082 2.535941 3.746551 6.944611 7.352117 3.080006 0.000000 5.318510 4.341820 4.336135 4.886667 3.698639 3.325589 6.834087 5.782736 4.566517 3.418354 2.557420 3.849205 6.616517 8.161732 1.421052 4.115010 0.000000 7.224992 3.812967 5.624238 3.523444 3.752780 4.163545 8.376437 7.136370 6.237820 3.463057 2.556835 5.191038 8.229578 9.475301 1.418530 3.338901 2.434991 0.000000 6.252328 5.064720 5.650181 5.800316 2.403080 4.475864 7.506313 6.646548 5.494114 4.661806 3.859238 5.042415 7.008038 8.852973 2.468827 5.086789 1.409086 2.824615 0.000000 7.950615 4.617799 6.698957 4.702031 2.479703 5.135712 8.945339 7.863281 6.957270 4.696786 3.859689 6.137655 8.559745 10.087920 2.466586 4.479305 2.819856 1.412392 2.453743 0.000000 7.520347 5.179758 6.704391 5.718053 1.407224 5.259263 8.543121 7.638672 6.629278 5.184739 4.363695 6.069100 7.990037 9.794172 2.845595 5.233250 2.437673 2.443456 1.413782 1.415726 0.000000 7.521208 1.499448 6.300741 2.769015 6.660237 4.095841 7.103974 5.967332 6.104826 3.816701 4.757802 5.413472 7.062647 7.540766 4.689639 2.459800 5.452201 4.442616 5.927672 5.008958 5.722413 0.000000 7.669796 2.429959 6.959842 4.255865 6.859527 4.688633 6.719374 5.860258 6.212323 4.842776 5.842218 5.890548 6.447581 7.039470 5.590293 3.727744 6.040895 5.411505 6.303712 5.700236 6.136957 1.524083 0.000000 2.542923 6.847437 4.768685 8.501276 9.806281 5.049464 1.107531 2.151113 2.723843 6.438492 7.338348 4.159921 2.168583 2.173709 7.680897 7.303442 7.110622 8.854777 7.817068 9.444600 8.967753 8.005057 7.717256 0.000000 3.429836 3.925719 3.883890 5.748420 8.233383 2.864109 2.184847 1.111395 2.193354 4.144368 5.401403 2.802256 2.770332 2.838263 5.763197 4.572834 5.628122 6.684450 6.424206 7.376198 7.252787 4.989526 4.789608 3.072699 0.000000 2.730829 5.118731 3.308346 6.451095 9.458939 3.450067 2.185416 1.108184 2.165171 4.586617 5.791554 2.745636 3.517207 2.682518 6.492521 5.365476 6.391079 7.602720 7.395424 8.474538 8.375828 6.315415 6.362565 2.537929 1.787836 0.000000 2.080815 4.715048 3.202588 6.310145 6.839583 2.726726 2.849834 2.193203 1.108597 4.147469 4.716294 2.177722 2.839951 4.311779 4.747791 5.079096 4.065649 5.911997 4.768993 6.428203 5.926808 6.018318 5.984679 3.067615 2.540709 3.089570 0.000000 4.987478 3.177405 2.609495 2.749861 7.597642 2.099147 6.180235 4.633925 4.137563 1.107474 2.164486 2.657089 6.851029 6.950294 3.500056 2.143504 4.344286 4.370743 5.658926 5.681549 6.220070 4.475545 5.558334 6.563334 4.420740 4.469396 4.665175 0.000000 4.857086 4.385961 2.675247 4.031169 6.250674 2.748726 6.862594 5.486874 4.334740 2.156489 1.104213 2.953278 7.252068 8.018827 2.177526 3.457751 2.728753 3.419143 4.115669 4.606798 4.879303 5.725253 6.721910 7.019222 5.510872 5.616548 4.514842 2.418841 0.000000 6.391863 3.953150 4.056370 2.758034 6.269420 3.445920 7.976869 6.510217 5.627801 2.166635 1.104615 4.168473 8.332846 8.969569 2.173835 2.725065 3.431261 2.706555 4.614744 4.101281 4.876847 4.989631 6.258966 8.312466 6.268580 6.591587 5.789874 2.422203 1.786158 0.000000 4.037837 2.141598 3.242023 3.825190 6.156941 1.022667 4.329039 3.039440 2.652364 2.138935 3.179587 2.088963 4.456725 5.295585 3.340160 2.575661 3.433469 4.201849 4.331020 4.968569 5.016994 3.538425 3.873299 4.971276 2.484119 3.588918 2.596007 2.925950 3.569471 4.081105 0.000000 4.495523 7.190702 6.583651 9.266468 9.415679 6.058816 2.196306 3.529661 4.160359 7.512488 8.393231 5.622688 1.105575 2.766435 8.325615 8.036875 7.593494 9.265520 7.892424 9.524815 8.877361 8.042625 7.314079 2.535347 3.787013 4.356884 3.834355 7.938470 8.306562 9.426803 5.556670 0.000000 3.360452 6.096676 5.290216 8.067791 7.843124 4.706192 2.213464 2.859704 2.872263 6.163949 6.850331 4.283136 1.105246 3.519466 6.688674 6.818797 5.867440 7.679833 6.180148 7.934273 7.241993 7.114619 6.600957 2.509935 3.147150 3.892794 2.236498 6.698371 6.733333 7.921102 4.249129 1.779158 0.000000 4.464382 5.542982 5.909233 7.719054 8.292802 4.835099 2.202077 2.830338 3.572536 6.218717 7.205161 4.759693 1.108388 2.832275 7.095153 6.516363 6.542941 7.895822 6.861903 8.172788 7.684366 6.294328 5.526856 3.099590 2.573681 3.801758 3.178684 6.743945 7.317617 8.190482 4.150940 1.787359 1.793025 0.000000 4.405824 6.966526 5.718099 8.548305 11.289961 5.760310 2.203945 2.784618 4.173755 6.937741 8.205119 5.150149 3.515552 1.105943 8.786004 7.486851 8.567115 9.821014 9.393832 10.560789 10.357927 7.884661 7.544288 2.518444 3.221944 2.467469 4.794160 6.840651 8.067746 9.010675 5.642593 3.781622 4.382589 3.855028 0.000000 4.998967 6.164401 6.170974 8.059337 10.449756 5.512691 2.201100 2.806555 4.300628 6.725847 8.047172 5.280748 2.824835 1.108130 8.395722 6.979132 8.175433 9.251674 8.821768 9.837160 9.630822 6.858163 6.242407 3.103345 2.657720 3.015385 4.601066 6.861349 8.122551 8.877756 5.087361 3.141917 3.858352 2.661811 1.789894 0.000000 4.993415 7.658173 6.797286 9.534789 11.279607 6.582364 2.199948 3.508835 4.766187 7.911784 9.086040 6.041969 2.780534 1.105831 9.403857 8.395777 8.971913 10.389844 9.568853 10.921285 10.532394 8.473836 7.851114 2.537378 3.843592 3.717535 5.022582 8.025346 8.982205 9.994395 6.253397 2.542803 3.787830 3.170843 1.787768 1.787416 0.000000 1.002548 6.187857 2.010869 7.046637 8.755123 3.643981 3.800624 3.023058 1.980212 4.633880 5.067882 2.280783 4.677301 4.998581 5.737259 5.995864 5.319399 7.117098 6.403509 7.972333 7.657556 7.650566 7.986029 3.366960 3.921293 2.981923 2.763273 4.546146 4.374141 5.945866 4.228142 5.463973 4.330652 5.334799 4.895226 5.639330 5.735825 0.000000 4.372601 4.730930 3.612134 5.386136 4.567866 3.087853 6.188898 5.188693 3.819038 3.472670 2.760853 3.216669 6.070765 7.587595 2.179399 4.490500 1.096344 3.430474 2.166266 3.915994 3.427647 6.005054 6.528629 6.329282 5.232744 5.773919 3.364348 4.251594 2.528717 3.759065 3.351267 7.026452 5.274915 6.168676 7.949838 7.736597 8.370440 4.356187 0.000000 7.856280 3.824387 5.993202 2.922880 4.644751 4.548265 8.945591 7.616995 6.835825 3.548279 2.762360 5.652069 8.912499 9.936959 2.178242 3.132678 3.431758 1.096554 3.921110 2.171165 3.434285 4.261848 5.445510 9.466514 7.104596 7.968107 6.641413 4.298510 3.740226 2.495410 4.651238 9.974689 8.455885 8.529291 10.206992 9.651263 10.902359 7.669482 4.341041 0.000000 6.214363 5.866041 6.048815 6.803209 2.595882 5.057392 7.460891 6.796750 5.601891 5.474384 4.746361 5.420037 6.821133 8.871101 3.466439 6.001923 2.190341 3.918350 1.093962 3.436834 2.166440 6.747982 6.945299 7.687331 6.675371 7.626296 4.748649 6.444316 4.836167 5.575440 4.865808 7.603877 5.892577 6.766132 9.478407 8.918464 9.486022 6.470743 2.516518 5.014755 0.000000 9.009568 5.164338 7.703153 5.073778 2.746088 6.057261 9.871416 8.792315 7.969292 5.515445 4.736231 7.135372 9.445927 10.951831 3.458061 5.062120 3.917945 2.180418 3.450453 1.098172 2.187306 5.262181 5.948653 10.425183 8.227500 9.396092 7.440574 6.465984 5.554460 4.800489 5.838441 10.396817 8.860540 8.978919 11.439182 10.626806 11.785083 9.034486 5.013992 2.499231 4.343359 0.000000 8.129062 2.114845 6.780292 2.730238 6.049279 4.591428 7.954673 6.800545 6.743044 4.109937 4.710037 5.955256 7.821251 8.506095 4.422498 2.714760 5.276249 3.857452 5.609687 4.292027 5.165805 1.104555 2.201391 8.813281 5.873950 7.194749 6.563152 4.856269 5.762095 4.819046 4.096860 8.807619 7.751964 7.070489 8.878457 7.862482 9.428574 8.223145 5.999645 3.580182 6.501519 4.375253 0.000000 8.002202 2.118469 6.608964 2.684657 7.675234 4.582079 7.533484 6.346112 6.620102 4.133788 5.196706 5.841372 7.668900 7.807152 5.387646 2.699035 6.286395 5.154581 6.884851 5.863330 6.689619 1.104398 2.202221 8.439315 5.374098 6.519843 6.693820 4.548000 6.149228 5.266142 4.176029 8.643555 7.825529 6.914481 8.025634 7.083152 8.775024 8.052456 6.788062 4.785539 7.741481 6.064916 1.791971 0.000000 7.393707 2.686814 6.906893 4.692056 6.001950 4.600971 6.510157 5.757457 5.952142 4.929249 5.749678 5.764057 6.019391 7.003141 5.250877 4.014673 5.482766 5.084947 5.557798 5.163802 5.396665 2.179507 1.103390 7.474514 4.742172 6.425330 5.537364 5.792775 6.586243 6.293256 3.683227 6.862686 6.041713 5.100244 7.628815 6.282867 7.749662 7.791600 5.993828 5.321277 6.104294 5.458296 2.548581 3.116541 0.000000 7.253922 2.690049 6.739169 4.666597 7.638798 4.591986 5.987330 5.212268 5.812355 4.949857 6.155640 5.646542 5.819090 6.134085 6.087036 4.004807 6.461528 6.128628 6.843427 6.529608 6.870357 2.179645 1.103445 7.028980 4.105995 5.658854 5.691494 5.537549 6.928370 6.642930 3.771219 6.649734 6.135138 4.880463 6.615746 5.273629 6.938463 7.611330 6.783623 6.197940 7.411674 6.888281 3.116140 2.549960 1.792885 0.000000 8.762296 3.400625 8.040035 4.898469 7.376591 5.773376 7.678383 6.891839 7.304766 5.827253 6.771406 6.988766 7.352234 7.885896 6.466433 4.588034 6.964423 6.104782 7.117415 6.273433 6.782206 2.161393 1.105126 8.706193 5.802662 7.372595 7.061060 6.510570 7.702997 7.091441 4.974848 8.151197 7.549571 6.371699 8.400160 7.012296 8.646814 9.086273 7.527640 6.041600 7.764028 6.345352 2.550512 2.551105 1.788929 1.788521 0.000000 9.372391 6.579617 8.677081 7.097899 0.989312 7.105889 10.140245 9.352383 8.447471 6.998266 6.225376 7.985870 9.399081 11.334824 4.724482 6.782905 4.420397 3.942542 3.244278 2.542256 1.987469 6.746488 6.978411 10.625548 8.873357 10.152583 7.659300 8.045429 6.812925 6.589734 6.733621 10.194012 8.665037 8.983351 11.989585 11.082536 12.005070 9.580218 5.374110 4.663116 3.567531 2.386160 6.008012 7.725688 6.170766 7.853792 7.367815 0.000000 C17H25NO5 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 0 0 0 0 0 0 298.1855999999998 AuxInfo=1/0/N:23,13,14,22,17,18,19,20,8,11,7,15,21,10,9,12,16,6,5,1,3,4,2/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,16.3,17.3,21.1,22.1/rA:48OOO1O1ONCCCCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s6;s10;s3s6s9;s7;s7;s11;s2s4s10;s15;s15;s17;s18;s5s19s20;s2;s22;s7;s8;s8;s9;s10;s11;s11;s6;s13;s13;s13;s14;s14;s14;s1;s17;s18;s19;s20;s22;s22;s23;s23;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2892362 0.1416357 0.1307034 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= 17766 NPrTT= 89811 LenC2= 15227 LenP2D= 46476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.93D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 273 273 273 273 273 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1091.77170712846 -1091.64294431390 0.128762814561 -1092.06028441475 -0.417340100847 -1092.04727286621 0.013011548537 -1092.25239881299 -0.205125946781 -1092.31785205201 -0.065453239015 -1092.31876154312 -0.000909491115 -1092.31982750431 -0.001065961189 -1092.31989134404 -0.000063839727 -1092.31989490131 -0.000003557270 -1092.31996543610 -0.000070534792 -1092.31996874126 -0.000003305161 -1092.31996744242 0.000001298841 -1092.31996921751 -0.000001775087 -1092.31996925165 -0.000000034145 -1092.31996925208 -0.000000000430 -1092.31996925213 -0.000000000052 -1092.31996925217 -0.000000000034 -1092.31996925 18 1.087007513180e+03 -6.528815499477e+03 2.360179459784e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257674 IEndB= 257674 NGot= 402653184 MDV= 402490831 LenX= 402490831 LenY= 402411990 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652420 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 2.73D+02 5.44D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 1.30D+02 3.13D+00. 144 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 1.71D-01 3.38D-02. 144 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 1.32D-04 7.10D-04. 84 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 1.62D-08 1.10D-05. 5 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 1.11D-12 9.37D-08. 3 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 8.57D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.26D-14 Solved reduced A of dimension 668 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.250 -14.260 186.159 -14.611 -8.691 201.721 350.934 -58.995 323.127 -39.610 -32.619 381.307 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8241.799S 2017-10-19T14:28:11.000+02:00 -18.82809 -18.79851 -18.77844 -18.75161 -18.74448 -14.04201 -10.04798 -10.01042 -9.97494 -9.97443 -9.97342 -9.95828 -9.91690 -9.91668 -9.91412 -9.91389 -9.91238 -9.91168 -9.90946 -9.89752 -9.89656 -9.87885 -9.87830 -1.02791 -0.97571 -0.96728 -0.95024 -0.91339 -0.86557 -0.78513 -0.74149 -0.72785 -0.71795 -0.68607 -0.68508 -0.66023 -0.62220 -0.60988 -0.59400 -0.57781 -0.56835 -0.54923 -0.53494 -0.52598 -0.50602 -0.49886 -0.49607 -0.45890 -0.45864 -0.44606 -0.43507 -0.42916 -0.42241 -0.41783 -0.40678 -0.40080 -0.39055 -0.38810 -0.38363 -0.37693 -0.37166 -0.37000 -0.36619 -0.36245 -0.36036 -0.34937 -0.34335 -0.33805 -0.33487 -0.33161 -0.32592 -0.32153 -0.31604 -0.31000 -0.29927 -0.29123 -0.28800 -0.28477 -0.28135 -0.27762 -0.26589 -0.24996 -0.23706 -0.23236 -0.22448 -0.20797 -0.20027 -0.06680 -0.04662 -0.03696 -0.03297 0.02464 0.02720 0.05730 0.06257 0.07390 0.07704 0.08481 0.09047 0.09312 0.10537 0.10998 0.11823 0.12081 0.12342 0.12654 0.13211 0.13545 0.13951 0.14136 0.14489 0.14838 0.15239 0.15423 0.16163 0.16272 0.16559 0.16916 0.17215 0.17496 0.18086 0.18478 0.18753 0.19076 0.19466 0.20027 0.20243 0.20765 0.21193 0.22198 0.22601 0.23452 0.24738 0.25051 0.25369 0.25711 0.26550 0.27411 0.27741 0.28137 0.28756 0.29399 0.29905 0.30222 0.30809 0.31416 0.32155 0.32702 0.33040 0.33724 0.34040 0.34273 0.34920 0.35353 0.35686 0.36241 0.36708 0.37167 0.37511 0.37957 0.38915 0.39058 0.40105 0.40514 0.41354 0.41979 0.42409 0.42970 0.43438 0.44234 0.45717 0.45981 0.46535 0.46566 0.48111 0.48912 0.49513 0.49925 0.51027 0.51150 0.51897 0.54014 0.54812 0.55900 0.58148 0.59950 0.61983 0.62516 0.64259 0.64498 0.65851 0.67585 0.69365 0.69793 0.70430 0.73260 0.74173 0.74977 0.76196 0.77398 0.77986 0.79606 0.80867 0.81160 0.83192 0.84587 0.85379 0.86091 0.87287 0.89385 0.89926 0.91149 0.91480 0.91846 0.94002 0.95133 0.95941 0.96820 0.97443 0.98192 1.00264 1.00499 1.03012 1.04085 1.04401 1.04815 1.05226 1.06065 1.06539 1.06936 1.07664 1.08041 1.10452 1.11638 1.12485 1.13567 1.15743 1.17342 1.18765 1.20734 1.20961 1.22681 1.24715 1.26599 1.29354 1.30335 1.34852 1.35191 1.36900 1.42563 1.48181 1.53683 1.67458 1.70417 1.70620 1.71500 1.73603 22.28490 22.40796 22.43340 22.47723 22.52510 22.53862 22.57003 22.59507 22.60444 22.61098 22.63290 22.64092 22.65660 22.67126 22.68110 22.69590 22.77742 31.50709 41.50186 41.51149 41.52211 41.53982 41.55295 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 43 44 45 46 47 48 O O O O O N 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 H H H -0.462012 -0.296368 -0.292610 -0.234821 -0.433456 -0.375073 -0.000847 -0.392000 -0.205234 -0.166904 -0.610960 0.150431 -0.728177 -0.719476 0.497817 0.226147 -0.374423 -0.384253 -0.355966 -0.394292 0.281429 -0.215076 -0.676796 0.247165 0.182990 0.216648 0.232381 0.295205 0.268024 0.248443 0.351359 0.218040 0.230049 0.195166 0.217693 0.198597 0.215659 0.368972 0.244317 0.251873 0.253168 0.220153 0.233790 0.236183 0.233895 0.230395 0.219559 0.353195 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 21 22 23 O O O O O N C C C C C C C C C C C C C C C C C -0.093040 -0.296368 -0.292610 -0.234821 -0.080262 -0.023714 0.246319 0.007637 0.027146 0.128301 -0.094493 0.150431 -0.084922 -0.087527 0.497817 0.226147 -0.130106 -0.132380 -0.102798 -0.174139 0.281429 0.254898 0.007052 0.00000 -1.06341996e+00 1.59754503e+00 1.56967145e+00 2.24250270e+02 -1.42598949e+01 1.86159303e+02 -1.46112639e+01 -8.69115055e+00 2.01721035e+02 -18.5534 -8.9942 -5.9199 -0.0007 -0.0004 -0.0002 10.0898 19.4304 23.0738 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.5848 18.6322 23.0558 33.3057 37.6198 46.6647 56.2171 66.8554 69.3802 82.7721 93.4037 117.2359 127.5710 156.8703 166.5099 181.2216 202.9978 227.1939 235.1431 250.2534 268.5069 309.6541 313.1203 331.5974 341.0677 352.3864 354.2771 376.1629 393.6937 407.1965 413.6154 418.7636 437.4336 472.4633 480.6090 488.1218 534.1075 563.2798 600.7097 615.0163 634.7455 666.2729 703.7331 709.9279 739.7169 778.3508 799.6760 804.9777 812.1228 817.0238 827.4478 834.9191 846.4997 887.5567 909.4471 919.3745 932.9237 941.3384 949.3205 962.2191 964.3271 978.7602 988.5739 1003.9588 1024.8465 1051.0327 1089.6299 1109.3869 1113.4523 1128.5856 1137.3151 1141.2001 1142.5878 1151.6446 1178.4843 1180.8206 1194.9963 1208.3116 1222.5111 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