Gaussian 09 GINC-KIMIK2150 CBGUSER 000005514 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 318.19529999999986 0 1 AuxInfo=1/0/N:21,22,19,20,15,18,14,12,11,17,16,13,10,8,9,3,7,6,5,2,4,1/E:(1,2)(3,4)(14,15)/CRV:14.1,15.1/rA:43SOOOOOOO1O1NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s1;s1;s2;s5s11;s3s4s11;s6s12;s3s14;s2s4;s5s6;s7s13;s16;s16;s17;s17;s11;s12;s14;s15;s15;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10712.inp" -scrdir="/scratch/" chk=000005514.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005514 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 32 16 16 16 16 16 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 8 9 10 11 16 13 15 13 16 12 17 14 17 18 42 43 12 13 23 14 24 18 15 25 26 27 19 20 21 22 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.6376 1.4515 1.4517 1.7146 1.4356 1.4342 1.4315 1.4204 1.44 1.4353 1.4296 1.4368 1.4311 1.4387 1.4162 1.028 1.0278 1.5153 1.5239 1.0976 1.5135 1.0976 1.5244 1.5234 1.0957 1.094 1.0959 1.5232 1.5242 1.5272 1.5232 1.094 1.0955 1.095 1.0957 1.0951 1.095 1.0959 1.0951 1.0957 1.095 1.0953 1.095 1.0951 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A85 A86 A87 7 7 7 8 8 9 11 13 13 12 14 1 1 1 42 2 2 2 12 12 13 5 5 5 11 11 14 3 3 3 4 4 11 6 6 6 12 12 15 3 3 3 14 14 26 2 2 2 4 4 19 5 5 5 6 6 21 7 7 7 13 13 28 16 16 16 30 30 31 16 16 16 33 33 34 17 17 17 36 36 37 17 17 17 39 39 40 1 1 1 1 1 1 2 3 4 5 6 7 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 8 9 10 9 10 10 16 15 16 17 17 18 42 43 43 12 13 23 13 23 23 11 14 24 14 24 24 4 11 18 11 18 18 12 15 25 15 25 25 14 26 27 26 27 27 4 19 20 19 20 20 6 21 22 21 22 22 13 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 108.4835 107.4015 104.0478 120.01 108.1338 107.6409 104.7342 114.4193 105.3171 104.1195 105.5661 119.9173 116.6801 116.8441 112.5765 109.2699 102.4336 107.302 115.6986 110.5661 110.9584 111.8089 102.793 107.5645 114.2373 110.0681 109.9858 109.1639 112.1709 111.0222 102.3362 107.711 113.9047 104.1749 109.5082 109.9434 113.0517 110.5947 109.4415 111.3868 110.1588 107.8698 112.8365 109.1178 105.1641 109.511 108.747 109.3886 109.5545 108.5054 111.1173 109.4111 109.555 109.0543 108.4321 109.875 110.4972 108.6132 108.8311 109.0872 111.5623 110.0571 108.6499 111.2824 110.7079 111.2587 107.1752 109.2277 107.0117 111.2782 110.6459 111.2682 107.1752 109.227 107.0713 110.9705 111.2211 111.1815 107.1779 106.9085 109.2034 111.2864 111.2025 110.9836 109.2078 107.142 106.8331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 8 9 10 7 7 8 8 9 9 16 16 16 11 11 11 15 15 15 13 13 13 16 16 16 13 13 13 17 17 17 12 12 12 17 17 17 14 14 14 1 1 1 2 2 2 13 13 13 23 23 23 2 2 2 12 12 12 23 23 23 5 5 5 11 11 11 24 24 24 3 3 3 4 4 4 11 11 11 6 6 6 12 12 12 25 25 25 2 2 2 4 4 4 20 20 20 2 2 2 4 4 4 19 19 19 5 5 5 6 6 6 22 22 22 5 5 5 6 6 6 21 21 21 1 1 1 1 1 1 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 7 7 7 10 10 10 10 10 10 11 11 11 16 16 16 13 13 13 15 15 15 13 13 13 16 16 16 12 12 12 17 17 17 14 14 14 17 17 17 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 18 18 18 42 43 42 43 42 43 12 13 23 4 19 20 4 11 18 14 26 27 3 11 18 2 19 20 11 14 24 6 21 22 12 15 25 5 21 22 13 28 29 5 14 24 5 14 24 5 14 24 3 4 18 3 4 18 3 4 18 6 15 25 6 15 25 6 15 25 7 28 29 7 28 29 7 28 29 3 26 27 3 26 27 3 26 27 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 54.9529 -173.9442 -60.0031 -63.931 73.4508 -179.1343 -41.7526 49.8392 -172.7791 -156.6754 -33.4806 83.412 15.6861 135.3722 -103.1088 -168.1843 -55.4872 73.2226 60.8086 -65.1907 -179.4672 88.9491 -30.0605 -150.41 10.1129 -109.0762 129.4534 -157.924 -34.9485 81.1236 22.0086 -96.7367 142.2112 -22.7851 98.4088 -141.3134 1.3268 120.7668 -118.3724 179.998 -58.3616 60.0325 -163.5875 80.1999 -44.0998 81.4915 -34.7211 -159.0208 -45.7038 -161.9164 73.7839 -77.1709 39.6998 155.648 41.5893 158.46 -85.5918 168.588 -74.5413 41.4069 36.3725 -82.4304 154.4542 157.7062 38.9034 -84.2121 -77.9501 163.247 40.1316 51.7482 -68.2064 171.1082 -67.7177 172.3277 51.6423 179.5224 59.5679 -61.1175 -166.8804 -42.3734 74.1376 -51.2159 73.2911 -170.1979 72.536 -162.957 -46.446 -177.7854 -58.7044 60.1564 -58.1264 60.9546 179.8154 61.7577 -179.1613 -60.3005 -58.5152 60.5225 179.4237 -177.9324 -58.8947 60.0065 61.5616 -179.4007 -60.4995 61.3349 -57.8823 -179.8122 -58.0147 -177.2319 60.8382 -178.4898 62.293 -59.6369 -177.2893 60.7147 -58.0658 -57.3729 -179.3688 61.8506 62.2356 -59.7604 -178.5409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 15931 NPrTT= 79925 LenC2= 13983 LenP2D= 43660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.69D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00324 0.00397 0.00444 0.00456 0.00479 0.00637 0.00742 0.00860 0.00988 0.01250 0.01545 0.01926 0.02738 0.03374 0.03803 0.04140 0.04436 0.04682 0.04737 0.04849 0.05143 0.05511 0.05608 0.05632 0.05679 0.05722 0.05747 0.05775 0.05788 0.05800 0.05819 0.06019 0.06265 0.06401 0.07133 0.07487 0.07648 0.08291 0.08705 0.09026 0.09425 0.09692 0.10545 0.10785 0.11728 0.11858 0.12386 0.12765 0.13017 0.13583 0.14148 0.14770 0.14791 0.15088 0.15483 0.15808 0.15955 0.15986 0.15999 0.16000 0.16002 0.16006 0.16024 0.16051 0.16063 0.16137 0.16242 0.16364 0.16925 0.17196 0.17810 0.19036 0.20252 0.20795 0.23058 0.23778 0.24819 0.25887 0.26669 0.29360 0.29793 0.29960 0.30153 0.30304 0.30445 0.31279 0.31779 0.33186 0.33947 0.33978 0.34147 0.34148 0.34164 0.34183 0.34203 0.34218 0.34230 0.34234 0.34243 0.34247 0.34251 0.34272 0.34284 0.34355 0.34404 0.34558 0.34832 0.35625 0.37098 0.37226 0.37624 0.39822 0.40169 0.40584 0.40810 0.41237 0.43076 0.43178 0.43860 0.54461 0.69645 0.94198 RFO step: Lambda=-1.38604115D-07. 1 2 3 0.00131874 0.00000174 0.00000000 0.00000170 0.00000040 0.00000040 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 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 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 3.57677 3.05671 3.03634 3.33456 2.78697 2.83331 2.78223 2.80344 2.73367 2.82677 2.80413 2.81484 2.80270 2.84779 2.77361 1.93959 1.93835 2.88759 2.94264 2.09748 2.91573 2.09269 2.90297 2.91368 2.08046 2.08900 2.07835 2.88821 2.88842 2.89710 2.88691 2.09337 2.08898 2.08552 2.07982 2.08648 2.08477 2.08357 2.08547 2.08450 2.08573 2.08539 2.08476 2.08634 2.08303 1.84117 2.01058 1.67600 2.11626 1.92258 1.84642 1.88711 2.00095 1.89036 1.84990 1.88479 2.00053 1.96006 1.98418 2.05292 1.87638 1.80045 1.92990 2.03366 1.90550 1.91449 1.88247 1.78228 1.92873 2.03195 1.90183 1.93215 1.86929 1.95405 1.95970 1.79013 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1.90929 1.90073 1.91855 1.91311 1.91707 1.90008 1.89958 1.91532 1.92022 1.92702 1.91798 1.90071 1.89908 1.89839 1.93133 1.92659 1.91434 1.90151 1.88802 1.90136 1.91379 1.92004 1.93889 1.89599 1.89756 1.89687 -0.56335 1.81920 -2.53382 -1.61905 0.76922 2.76276 -1.13215 0.44702 2.83529 -2.59828 -0.43962 1.60621 0.09981 2.17078 -1.90549 -2.86799 -0.91847 1.33285 1.04552 -1.09846 -3.13302 1.48128 -0.57852 -2.68060 0.31566 -1.72222 2.35851 -2.81659 -0.66664 1.38924 0.41128 -1.60784 2.47804 -0.42191 1.66178 -2.49323 0.02107 2.08284 -2.01316 -1.60817 0.57559 2.60848 -2.85527 1.43872 -0.76089 1.41898 -0.57022 -2.76983 -0.76098 -2.75018 1.33340 -1.37809 0.62060 2.66488 0.67300 2.67169 -1.56722 2.84839 -1.43610 0.60817 0.66274 -1.38598 2.67361 2.70803 0.65931 -1.56428 -1.39076 2.84370 0.62011 0.94415 -1.24020 2.94905 -1.12124 2.97759 0.88366 -3.10139 0.99744 -1.09650 -2.85567 -0.69950 1.39580 -0.87532 1.28085 -2.90704 1.34969 -2.77732 -0.68203 3.10464 -1.09071 1.01497 -1.17876 0.90907 3.01475 0.94614 3.03397 -1.14353 -1.17912 0.91929 3.01338 3.12432 -1.06045 1.03364 0.96186 3.06028 -1.12882 0.92215 -1.18420 3.00379 -1.07326 3.10357 1.00838 3.05854 0.95220 -1.14300 -3.07562 1.12342 -0.97772 -1.07330 3.12573 1.02459 1.04457 -1.03958 -3.14072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000016 0.007603 0.001319 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.805732e-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 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 8 9 10 11 16 13 15 13 16 12 17 14 17 18 42 43 12 13 23 14 24 18 15 25 26 27 19 20 21 22 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.8927 1.6175 1.6068 1.7646 1.4748 1.4993 1.4723 1.4835 1.4466 1.4959 1.4839 1.4895 1.4831 1.507 1.4677 1.0264 1.0257 1.528 1.5572 1.1099 1.5429 1.1074 1.5362 1.5419 1.1009 1.1054 1.0998 1.5284 1.5285 1.5331 1.5277 1.1078 1.1054 1.1036 1.1006 1.1041 1.1032 1.1026 1.1036 1.1031 1.1037 1.1035 1.1032 1.104 1.1023 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A85 A86 A87 7 7 7 8 8 9 11 13 13 12 14 1 1 1 42 2 2 2 12 12 13 5 5 5 11 11 14 3 3 3 4 4 11 6 6 6 12 12 15 3 3 3 14 14 26 2 2 2 4 4 19 5 5 5 6 6 21 7 7 7 13 13 28 16 16 16 30 30 31 16 16 16 33 33 34 17 17 17 36 36 37 17 17 17 39 39 40 1 1 1 1 1 1 2 3 4 5 6 7 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 8 9 10 9 10 10 16 15 16 17 17 18 42 43 43 12 13 23 13 23 23 11 14 24 14 24 24 4 11 18 11 18 18 12 15 25 15 25 25 14 26 27 26 27 27 4 19 20 19 20 20 6 21 22 21 22 22 13 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 105.4912 115.198 96.0278 121.2528 110.1555 105.7919 108.1235 114.646 108.3095 105.9916 107.9903 114.6222 112.303 113.6849 117.6237 107.5088 103.1581 110.5753 116.5201 109.177 109.6921 107.8573 102.1169 110.508 116.4221 108.9669 110.7039 107.1027 111.9587 112.2825 102.5671 108.7496 113.4749 102.8875 109.3332 107.4389 112.1816 112.306 112.1399 111.9903 110.8919 104.3414 109.6445 111.3699 108.4593 104.7904 108.3187 110.1927 111.0997 107.0929 114.8816 105.1434 110.8937 108.0877 107.3266 110.8197 114.2047 113.5111 110.7004 103.3826 110.6437 109.3849 108.8993 109.9219 109.6125 109.8419 108.8685 108.8384 109.7381 110.0178 110.4099 109.8951 108.9022 108.8103 108.7689 110.6577 110.3839 109.6854 108.9486 108.1751 108.9395 109.6481 110.0181 111.0859 108.6342 108.722 108.6814 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 8 9 10 7 7 8 8 9 9 16 16 16 11 11 11 15 15 15 13 13 13 16 16 16 13 13 13 17 17 17 12 12 12 17 17 17 14 14 14 1 1 1 2 2 2 13 13 13 23 23 23 2 2 2 12 12 12 23 23 23 5 5 5 11 11 11 24 24 24 3 3 3 4 4 4 11 11 11 6 6 6 12 12 12 25 25 25 2 2 2 4 4 4 20 20 20 2 2 2 4 4 4 19 19 19 5 5 5 6 6 6 22 22 22 5 5 5 6 6 6 21 21 1 1 1 1 1 1 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 7 7 7 10 10 10 10 10 10 11 11 11 16 16 16 13 13 13 15 15 15 13 13 13 16 16 16 12 12 12 17 17 17 14 14 14 17 17 17 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 18 18 18 42 43 42 43 42 43 12 13 23 4 19 20 4 11 18 14 26 27 3 11 18 2 19 20 11 14 24 6 21 22 12 15 25 5 21 22 13 28 29 5 14 24 5 14 24 5 14 24 3 4 18 3 4 18 3 4 18 6 15 25 6 15 25 6 15 25 7 28 29 7 28 29 7 28 29 3 26 27 3 26 27 3 26 27 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 -32.2813 104.2209 -145.162 -92.3692 44.2814 158.6741 -64.6753 25.9752 162.6258 -148.8866 -25.2052 92.0133 5.7392 124.3997 -109.1592 -164.3821 -52.6964 76.3082 59.9914 -62.8433 -179.4204 84.8583 -33.1393 -153.5815 18.069 -98.6948 135.1145 -161.3876 -38.2041 79.5945 23.5933 -92.1003 142.0014 -24.1401 95.2477 -142.825 1.1679 119.2969 -115.3847 -92.2528 32.8748 149.351 -163.5617 82.4635 -43.5667 81.3388 -32.636 -158.6662 -43.5698 -157.5447 76.4252 -78.9421 35.5616 152.6815 38.5713 153.075 -89.8051 163.2182 -82.278 34.8418 37.9577 -79.4324 153.1821 155.1446 37.7545 -89.631 -79.7007 162.9092 35.5237 54.0506 -71.1074 168.9262 -64.2909 170.5511 50.5847 -177.7397 57.1023 -62.8641 -163.6641 -40.1251 79.9208 -50.192 73.347 -166.607 77.2822 -159.1788 -39.1329 177.9102 -62.4656 58.1803 -67.5083 52.116 172.7618 54.2434 173.8676 -65.4865 -67.5259 52.7019 172.6857 179.0416 -60.7305 59.2533 55.1391 175.3669 -64.6493 52.8393 -67.8451 172.1098 -61.4916 177.824 57.7789 175.2478 54.5634 -65.4817 -176.186 64.3964 -55.991 -61.4643 179.1181 58.7307 59.8858 -59.5318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 318.19529999999986 AuxInfo=1/0/N:21,22,19,20,15,18,14,12,11,17,16,13,10,8,9,3,7,6,5,2,4,1/E:(1,2)(3,4)(14,15)/CRV:14.1,15.1/rA:43SOOOOOOO1O1NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s1;s1;s2;s5s11;s3s4s11;s6s12;s3s14;s2s4;s5s6;s7s13;s16;s16;s17;s17;s11;s12;s14;s15;s15;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.203215 0.000000 4.309895 2.920555 0.000000 4.368133 2.343532 2.340095 0.000000 5.629111 3.660649 3.658558 4.504472 0.000000 6.589112 4.445037 3.659339 5.434741 2.346975 0.000000 1.637639 4.659000 2.750593 2.848945 4.635209 5.487758 0.000000 1.451509 6.682496 4.705077 5.230397 5.253324 6.150360 2.509172 0.000000 1.451686 7.088569 4.966406 5.035025 6.900011 7.590917 2.492230 2.514367 0.000000 1.714641 6.473626 5.290538 4.612793 6.104263 7.544688 2.642918 2.568287 2.560478 0.000000 5.194160 1.435612 2.453148 2.309477 2.439154 3.682714 3.769664 5.474021 6.258994 5.501262 0.000000 5.882213 2.406867 2.884306 3.689211 1.429583 2.323676 4.569319 5.817758 7.004517 6.410135 1.515314 0.000000 3.949507 2.307697 1.431468 1.440002 3.230670 4.120146 2.389023 4.446382 4.857750 4.493244 1.523938 2.573191 0.000000 5.969234 3.149398 2.432391 4.119107 2.300559 1.431085 4.632081 5.843898 6.906579 6.864419 2.543584 1.513495 2.915609 0.000000 4.807969 3.599412 1.420422 3.629585 3.046596 2.413469 3.492345 4.777338 5.578905 5.942922 2.885091 2.533189 2.397471 1.523404 0.000000 5.777997 1.434198 2.985944 1.435326 4.704954 5.529573 4.237968 6.549543 6.465040 5.946383 2.272716 3.592477 2.285988 4.149363 4.114181 0.000000 6.367229 4.664149 4.220396 5.596450 1.436849 1.438664 5.456930 5.775410 7.556429 7.094181 3.611667 2.260624 4.234232 2.285332 3.158229 5.779864 0.000000 2.645920 3.670642 2.436881 2.394347 3.385288 4.636202 1.416198 3.053574 3.811208 3.138541 2.555149 3.368527 1.524376 3.775672 3.035942 3.568308 4.410143 0.000000 6.595163 2.404390 3.355001 2.417364 5.779346 6.074526 5.012540 7.446607 7.025989 6.975103 3.478114 4.512815 3.271099 4.648257 4.509582 1.523158 6.635204 4.650360 0.000000 6.462693 2.414837 4.416567 2.402504 5.551026 6.749414 5.104969 7.320610 7.173652 6.228183 3.196048 4.588387 3.443380 5.444392 5.523723 1.524184 6.784515 4.389667 2.513159 0.000000 7.798959 5.406796 5.558248 6.744467 2.421974 2.406573 6.898313 7.171216 9.035511 8.384035 4.548797 3.120335 5.482971 3.370313 4.540680 6.691319 1.527232 5.751983 7.550671 7.543762 0.000000 5.975213 5.836896 4.798299 6.293485 2.411146 2.424837 5.424409 5.080885 7.152750 6.806783 4.612439 3.515845 4.865541 3.362646 3.663279 6.766978 1.523186 4.596027 7.654734 7.782345 2.506324 0.000000 5.266286 2.050145 3.392258 2.684776 2.612905 4.402716 4.034508 5.536178 6.442456 5.240977 1.097638 2.160916 2.173438 3.466815 3.830216 2.685511 3.992343 2.696748 4.114860 3.088385 4.773331 4.901692 0.000000 6.939901 2.547438 3.798138 4.375704 2.048313 2.721253 5.611847 6.880541 8.069766 7.364410 2.154629 1.097632 3.479822 2.151989 3.460372 3.936913 2.654148 4.376155 4.783655 4.757635 2.959640 4.106672 2.591233 0.000000 6.786961 3.103707 2.790311 4.386301 3.237904 2.078042 5.343155 6.789411 7.610401 7.690440 3.005114 2.158214 3.442851 1.095703 2.152322 4.126505 3.163868 4.571097 4.312283 5.461036 3.949937 4.338205 4.006202 2.381095 0.000000 4.172466 4.323186 2.070112 4.055693 2.924072 2.590657 3.135867 3.888747 5.040896 5.388326 3.313086 2.933126 2.708974 2.193421 1.093962 4.785177 2.971249 2.753318 5.365007 6.087169 4.479373 3.024771 4.050915 3.956665 3.069925 0.000000 5.382801 4.373480 2.043052 4.375991 4.005002 2.774712 4.145062 5.344106 5.937544 6.690749 3.882260 3.461105 3.319843 2.148363 1.095946 4.809326 3.826465 3.969562 4.892702 6.292885 5.128282 4.219531 4.878990 4.254954 2.390520 1.739279 0.000000 2.869278 4.153637 2.786460 3.357662 2.761895 4.033987 2.050003 2.717690 4.165149 3.523809 2.830526 3.148890 2.178580 3.486072 2.842041 4.369532 3.629702 1.093961 5.447872 5.241783 5.008721 3.593247 2.969298 4.195452 4.450811 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1.483882 2.366666 4.758155 4.929945 5.846323 6.981295 1.528045 0.000000 3.656150 2.376002 1.472294 1.446598 3.243020 4.235104 2.512573 3.978835 4.142543 5.072121 1.557176 2.623853 0.000000 5.019769 3.231768 2.508212 4.178534 2.354517 1.483125 4.897841 4.599750 5.138389 6.757753 2.610331 1.542940 3.012591 0.000000 3.616378 3.703113 1.483515 3.694962 3.052909 2.468013 3.770972 3.447411 3.598535 5.377689 2.947821 2.560139 2.487993 1.541853 0.000000 5.769377 1.499322 3.026374 1.495864 4.823544 5.646299 4.429228 6.330486 5.904426 7.030216 2.408042 3.670688 2.385340 4.218668 4.189988 0.000000 5.674459 4.795225 4.359192 5.721365 1.489550 1.506986 5.683217 4.597820 6.289912 7.219022 3.700811 2.374559 4.359883 2.418942 3.255662 5.970273 0.000000 2.837530 3.730621 2.498535 2.425100 3.417725 4.790784 1.467732 3.052064 3.874603 3.992105 2.586588 3.460083 1.536184 3.918333 3.174662 3.693581 4.550527 0.000000 6.197661 2.454458 3.239497 2.493912 5.733016 5.972334 5.173288 6.909336 5.924928 7.514590 3.509088 4.420702 3.280851 4.494695 4.373078 1.528376 6.636159 4.700908 0.000000 6.845308 2.483206 4.464120 2.432678 5.787701 6.943383 5.250915 7.445518 7.125878 7.890951 3.394245 4.762877 3.552701 5.581198 5.640034 1.528483 7.073950 4.540232 2.576431 0.000000 7.198740 5.489439 5.680112 6.838076 2.489558 2.448968 7.104704 6.086989 7.809685 8.717185 4.604155 3.196006 5.583063 3.466471 4.621558 6.845337 1.533077 5.870420 7.524429 7.811346 0.000000 5.229536 5.942034 4.888123 6.383928 2.442455 2.498273 5.592917 3.850655 5.998413 6.595122 4.669752 3.610807 4.947098 3.470749 3.729444 6.930581 1.527687 4.702289 7.622520 8.047234 2.569948 0.000000 5.382069 2.134847 3.442098 2.780900 2.541626 4.418034 4.084191 5.225571 6.177640 6.656096 1.109941 2.163596 2.195808 3.512576 3.866409 2.940934 3.995158 2.669816 4.288326 3.472732 4.752366 4.866256 0.000000 6.477206 2.525296 3.856914 4.387754 2.140009 2.785515 5.791910 6.017432 6.899063 8.079971 2.158992 1.107404 3.525603 2.194348 3.503136 3.983535 2.792523 4.456140 4.681294 4.905584 3.068925 4.233670 2.598950 0.000000 5.806124 3.267488 2.936999 4.514144 3.308048 2.095326 5.668510 5.549567 5.679267 7.558900 3.140964 2.209568 3.608824 1.100933 2.206539 4.240315 3.278445 4.758475 4.198826 5.622972 4.023981 4.429825 4.131318 2.434428 0.000000 3.020742 4.401053 2.143005 4.147773 2.845312 2.568244 3.444040 2.471406 3.350485 4.744606 3.337101 2.915950 2.793607 2.178380 1.105450 4.892876 2.960596 2.910914 5.280841 6.245149 4.466422 2.999212 4.025901 3.952948 3.087057 0.000000 3.890107 4.466359 2.053948 4.388798 4.053151 2.903164 4.395943 3.863412 3.424153 5.622955 3.939908 3.509089 3.375518 2.196072 1.099817 4.816458 3.986971 4.079904 4.665472 6.325187 5.283663 4.352955 4.916973 4.326405 2.454890 1.789282 0.000000 2.837390 4.196688 2.862028 3.387160 2.757223 4.185471 2.128575 2.437455 4.031281 4.079896 2.827299 3.224498 2.187900 3.632367 2.990695 4.489087 3.742771 1.107763 5.466224 5.405720 5.101146 3.686768 2.863785 4.263345 4.626607 2.406922 3.946504 0.000000 3.689450 3.909940 3.433653 2.599556 3.835167 5.577445 2.031577 3.896732 4.827589 4.506557 2.852416 3.943967 2.170057 4.717129 4.186322 3.801021 5.140021 1.105442 5.038487 4.278102 6.310075 5.334003 2.519202 4.799287 5.532080 3.946503 5.134359 1.800675 0.000000 6.399559 3.420215 3.834737 2.807873 6.648767 6.936419 5.333890 7.329585 6.028222 7.532766 4.374421 5.412272 3.875936 5.455065 5.116640 2.168723 7.591906 5.125355 1.103612 2.794225 8.553325 8.479340 5.059606 5.741872 5.200766 5.965250 5.325698 6.014275 5.399481 0.000000 5.605291 2.710859 2.539847 2.679754 5.397929 5.285997 4.888838 6.280407 5.165986 7.036891 3.463347 4.107501 3.053373 3.828352 3.554438 2.162516 6.117487 4.492529 1.100594 3.508895 7.099710 7.031013 4.422822 4.497863 3.491353 4.531134 3.681350 5.138057 5.059350 1.793008 0.000000 7.209632 2.680191 4.085358 3.444353 6.142382 6.259859 6.206616 7.813975 6.915720 8.581843 3.997638 4.726171 4.127967 4.836196 5.011859 2.168082 6.976158 5.604350 1.104118 2.879177 7.676036 8.112552 4.747474 4.734101 4.339799 5.987753 5.267889 6.291520 5.897621 1.795538 1.803100 0.000000 7.823992 2.795275 5.186533 3.403711 6.318533 7.335355 6.297119 8.370036 8.017759 8.940777 3.991843 5.175566 4.408348 5.990666 6.255741 2.169743 7.534113 5.519328 2.802184 1.103214 8.107648 8.645587 4.105334 5.093868 5.862455 6.959213 6.887077 6.312454 5.290599 3.074378 3.828247 2.665066 0.000000 6.861536 2.682001 4.763264 2.683727 5.456461 6.952637 5.154052 7.314916 7.382957 7.834736 3.237964 4.648581 3.581467 5.708387 5.836445 2.174249 6.845699 4.296383 3.518489 1.102576 7.523114 7.768331 2.960911 4.784718 5.915375 6.285875 6.660550 5.092078 3.808389 3.823212 4.325298 3.842935 1.794673 0.000000 6.912421 3.437688 4.858817 2.664021 6.622930 7.751166 5.274499 7.719992 7.125188 7.774041 4.221982 5.652422 4.021312 6.351184 6.184731 2.168456 7.916504 4.850212 2.873127 1.103584 8.759875 8.780389 4.304780 5.907132 6.407705 6.759683 6.792651 5.836962 4.550043 2.649759 3.824683 3.322719 1.794465 1.793482 0.000000 7.654697 4.969298 5.679332 6.638148 2.699269 2.709114 7.365217 6.715443 8.183178 9.230428 4.336794 2.942102 5.526880 3.393735 4.772448 6.412222 2.181806 6.052088 7.055652 7.303789 1.103072 3.516893 4.510866 2.447214 3.722981 4.853981 5.444062 5.446351 6.430485 8.124171 6.724116 7.068498 7.467939 7.053836 8.311631 0.000000 7.572627 6.030396 6.349797 7.290295 2.813784 3.422583 7.392267 6.366655 8.368957 8.963011 5.042037 3.812084 6.049691 4.349753 5.388746 7.372223 2.178820 6.125639 8.214222 8.198647 1.103719 2.794899 4.951326 3.695046 5.004024 5.090291 6.143035 5.294500 6.416086 9.219841 7.873775 8.397765 8.527259 7.769557 9.145619 1.796008 0.000000 7.721220 6.336872 6.288574 7.683634 3.437289 2.663592 7.848795 6.544662 8.207847 9.258684 5.518088 4.039473 6.397174 3.951080 5.068575 7.679895 2.169775 6.708296 8.212681 8.730943 1.103543 2.868149 5.775231 3.907554 4.372598 4.911911 5.542039 5.901088 7.243717 9.248351 7.689582 8.330112 8.997797 8.515060 9.671615 1.787169 1.796289 0.000000 5.875084 6.787374 5.606071 7.305819 3.405123 2.755169 6.478850 4.455361 6.478502 7.226118 5.604783 4.417561 5.864407 4.006325 4.291983 7.803067 2.164318 5.691866 8.362496 8.987927 2.821983 1.103209 5.888173 4.936997 4.821914 3.613416 4.690771 4.690565 6.387818 9.234633 7.685037 8.806880 9.543237 8.768178 9.729973 3.842553 3.126445 2.677588 0.000000 5.666533 6.390582 5.594422 6.794207 2.723841 3.455704 5.874318 4.217621 6.653932 6.847603 5.040827 4.123446 5.398400 4.324183 4.603309 7.388176 2.169670 4.936589 8.247979 8.356607 2.825310 1.104044 4.993979 4.677456 5.314763 3.819742 5.330799 3.868769 5.374631 9.090637 7.760221 8.748662 8.979037 7.937539 9.093921 3.807016 2.599968 3.251120 1.792858 0.000000 4.168693 5.811876 4.264395 5.860321 2.670214 2.754809 4.712119 2.765888 4.963050 5.527877 4.493372 3.688843 4.420935 3.391584 3.179707 6.595598 2.181867 4.022887 7.245688 7.765184 3.522235 1.102293 4.767000 4.533247 4.415526 2.239753 3.773064 3.004031 4.770360 8.007618 6.605009 7.860523 8.462921 7.540018 8.389029 4.347765 3.811658 3.860123 1.792421 1.792644 0.000000 2.354116 7.814861 5.309011 5.798475 7.439119 7.924735 3.182517 3.639497 2.714336 1.026388 6.966676 7.593376 5.498046 7.297468 5.849248 7.232856 8.005555 4.588159 7.567802 8.066790 9.521250 7.465166 7.246785 8.681373 8.001315 5.359557 5.971781 4.849763 5.091836 7.447170 7.097902 8.656229 9.109183 8.115362 7.826851 9.979140 9.829668 10.052543 8.072688 7.786111 6.387585 0.000000 2.370658 7.548933 5.397893 5.672769 6.680231 7.593185 2.745200 3.072867 3.588504 1.025733 6.485498 7.106421 5.203726 7.094826 5.832117 7.157380 7.345966 3.919538 7.824582 7.867239 8.791450 6.699269 6.523992 8.184049 7.963688 5.145276 6.236519 3.996380 4.201464 7.853736 7.460869 8.887355 8.945930 7.678758 7.747948 9.311423 8.919126 9.408985 7.414387 6.791899 5.688824 1.755530 0.000000 0.2811261 0.2490463 0.1554966 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= 260 261 261 261 261 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15931 NPrTT= 79925 LenC2= 14051 LenP2D= 43721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.01D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 261 261 261 263 263 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1521.98260737853 -1521.97989202848 0.002715350052 -1522.47516582410 -0.495273795627 -1520.66148262137 1.813683202730 -1522.55828340176 -1.896800780383 -1522.71152447861 -0.153241076850 -1522.73345797664 -0.021933498033 -1522.73606097750 -0.002603000856 -1522.73624053325 -0.000179555754 -1522.73624692882 -0.000006395570 -1522.73622552120 0.000021407619 -1522.73622536359 0.000000157610 -1522.73622615764 -0.000000794045 -1522.73622632804 -0.000000170401 -1522.73622638387 -0.000000055831 -1522.73622639092 -0.000000007051 -1522.73622639116 -0.000000000241 -1522.73622639115 0.000000000010 -1522.73622639115 -0.000000000005 -1522.73622639 19 1.519408670439e+03 -8.266755220330e+03 2.881038271099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679442721. IVT= 242196 IEndB= 242196 NGot= 2818572288 MDV= 2149080688 LenX= 2149080688 LenY= 2149007347 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.49291898e+00 -1.24983334e+00 -1.92689935e+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 16 8 8 8 8 8 8 8 8 7 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 0.015903402 -0.052016936 -0.069959641 -0.023267794 -0.000733370 0.006973344 0.015687292 -0.026354277 0.015411669 0.008934914 0.020763631 0.002451203 0.024078269 0.009097106 -0.016195164 -0.011723613 -0.000506020 0.017099150 -0.026261707 -0.063736889 0.043549310 -0.087978725 0.141543125 -0.023259954 0.114786037 -0.016967524 0.102597539 0.005829875 -0.017831237 -0.038894047 -0.012414112 0.014087784 -0.015806538 -0.003189523 -0.025962276 -0.001994208 0.020728073 0.017989737 -0.006174990 0.005757534 -0.020429117 0.020011527 -0.007446994 0.015138563 0.010987228 0.011472304 -0.063091607 0.007860229 -0.027698688 0.051835648 -0.020440136 -0.014807582 0.005514872 -0.016242552 -0.004597823 -0.000433401 0.009729617 0.003669458 0.000758959 -0.009232535 -0.007485241 -0.004904261 -0.002389075 0.008140943 0.003758877 -0.000228623 0.002886252 0.008768799 -0.008261915 -0.003310770 -0.010191581 -0.000115180 -0.003129809 -0.002072460 0.003059419 -0.001090785 0.009520949 -0.006568380 0.001801055 -0.003445135 0.004360849 -0.008934161 0.004748228 -0.002551210 -0.001813172 -0.005435195 -0.008953849 0.004869713 -0.002058673 -0.001957680 -0.000749611 0.005649398 0.002223335 -0.002738594 -0.005197346 -0.003052815 -0.003149379 -0.003915604 0.002421582 -0.000217057 0.004710129 -0.005248419 0.004392479 -0.002479709 0.002394257 -0.001495918 -0.006486865 0.000662983 0.001836891 0.004017155 -0.004033353 -0.001878167 0.003800037 0.003135081 -0.005014930 0.001102848 0.001662794 -0.001969359 0.001764881 -0.005397529 0.005819208 -0.001237749 0.003165566 0.003457096 0.004097302 0.005187561 0.002312717 0.006819202 0.002013547 0.141543125 0.025794402 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1522.83325283344 -1522.83327531313 -0.000022479699 -1522.83326303746 0.000012275678 -1522.83327618264 -0.000013145179 -1522.83327666837 -0.000000485730 -1522.83327669386 -0.000000025492 -1522.83327670821 -0.000000014354 -1522.83327671007 -0.000000001856 -1522.83327671009 -0.000000000021 -1522.83327671019 -0.000000000099 -1522.83327671 10 1.516754575088e+03 -8.241769094342e+03 2.871769864363e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679442721. IVT= 242196 IEndB= 242196 NGot= 2818572288 MDV= 2149080688 LenX= 2149080688 LenY= 2149007347 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 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 -88.344669 -18.817319 -18.800508 -18.799612 -18.782967 -18.782685 -18.779190 -18.776266 -18.772056 -14.057842 -10.020686 -10.011964 -10.010350 -9.975678 -9.971193 -9.968428 -9.962449 -9.944151 -9.892775 -9.892106 -9.888035 -9.883324 -7.933606 -5.953165 -5.952541 -5.950912 -1.024159 -1.009217 -0.989112 -0.945691 -0.931882 -0.917098 -0.908311 -0.902230 -0.854918 -0.756108 -0.736108 -0.685384 -0.675777 -0.659931 -0.635555 -0.632549 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22.645356 22.649004 22.656752 31.347426 41.382378 41.396488 41.477685 41.530129 41.563922 41.581209 41.602275 41.613485 191.371883 121.098947 29.118148 29.118281 29.118044 29.116805 29.115613 29.116549 29.116366 29.117142 22.046509 15.959563 15.962094 15.962275 15.956640 15.956917 15.956236 15.957851 15.957045 15.954993 15.955182 15.954677 15.954844 18.409945 17.472358 17.476592 17.481088 2.542559 2.206421 2.240917 2.519299 2.685905 2.869861 2.739433 2.757974 2.138150 1.645520 1.605843 1.807138 1.721897 2.053568 1.563988 1.371050 2.211825 1.678922 1.876378 1.656529 1.710866 1.726691 1.539535 1.856707 1.447905 2.313431 1.388552 1.400222 1.430212 1.910819 1.853819 1.690303 1.446225 1.371175 1.367855 1.321300 1.392955 1.409720 1.382536 1.904197 1.221946 1.214590 1.122180 1.378178 1.470766 1.739121 1.461573 1.253372 1.558588 1.892790 2.132415 2.414489 2.237391 2.122381 2.323066 2.192968 2.307514 2.233687 2.336362 2.391320 2.301496 2.245485 2.330247 2.326457 3.453415 3.239110 3.103631 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2.884886 2.926358 2.883791 2.975181 2.964456 2.704611 2.885810 2.786080 2.868481 2.965524 2.861035 3.095906 2.844648 2.819637 2.666339 2.828573 2.956171 2.900354 2.800340 2.929807 3.245176 3.165559 3.010406 3.000926 2.965530 3.046358 2.927061 3.164564 3.027264 3.253349 3.875086 3.624600 3.674169 4.464143 5.017272 5.113470 5.379909 5.186827 5.522482 5.493742 13.825825 13.864037 13.822359 29.656451 57.413136 57.410714 57.417166 57.413493 57.407453 57.377745 57.377682 57.376695 57.396359 57.388474 57.393184 57.396487 80.078667 105.855696 105.855957 105.845992 105.842084 105.844036 105.837226 105.843881 105.842078 495.163357 1.516754575088D+03 PT19773.900S 2017-04-14T03:46:00.000+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 S O O O O O O O O N 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 1.303857 -0.257144 -0.188652 -0.253036 -0.264794 -0.254420 -0.419273 -0.531744 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74109 1.22732 0.97792 1.00546 1.18475 0.46458 1.79555 1.79657 1.79651 0.20936 0.20938 0.20853 0.68101 0.68915 0.69751 0.37610 0.44018 0.33831 1.13243 0.85925 0.94611 0.94153 1.07916 1.00160 1.31725 0.33571 0.25522 0.43310 1.13243 0.85924 0.94726 0.93048 1.21120 1.16351 1.02516 0.40327 0.32602 0.24615 1.13243 0.85921 0.94748 0.94496 1.13998 0.93735 1.32669 0.36852 0.15694 0.46804 1.13244 0.85926 0.94584 0.94292 1.27084 0.97244 1.15282 0.42880 0.20203 0.39692 1.13246 0.85925 0.94887 0.93364 1.24687 1.09038 1.05133 0.40509 0.31132 0.30931 1.13272 0.85899 0.97218 0.94039 1.05218 1.10507 1.14252 0.32795 0.41003 0.42445 1.13287 0.85887 0.98133 1.02137 1.01931 1.02754 1.21289 0.37776 0.39854 0.48122 1.13290 0.85882 0.98793 1.01770 1.22765 1.19049 0.83348 0.48443 0.46476 0.27963 1.15940 0.83106 0.84254 0.82727 0.87256 1.18509 0.99353 0.19955 0.55345 0.25230 1.17441 0.81390 0.74281 0.58907 0.88685 0.73363 0.94165 0.04534 0.04320 0.16777 1.17443 0.81391 0.74527 0.58227 0.94262 0.78743 0.82691 0.17987 0.04313 0.03910 1.17456 0.81379 0.75825 0.45607 0.88218 0.79585 0.77674 0.03699 -0.01677 0.00815 1.17444 0.81398 0.74726 0.54392 0.84881 0.77860 0.92398 0.05299 0.07924 0.13324 1.17440 0.81406 0.74646 0.63666 0.80606 0.82497 0.96439 0.05431 0.12073 0.21553 1.17474 0.81374 0.77614 0.43066 0.64863 0.80496 0.94533 0.04920 -0.04487 0.02281 1.17473 0.81377 0.77503 0.42271 0.89116 0.84083 0.66808 0.05002 -0.04527 0.04424 1.17436 0.81405 0.74150 0.66958 0.73905 0.95680 0.91298 0.07184 0.19424 0.17843 1.17421 0.81427 0.72833 0.68913 0.92915 0.93816 0.86207 0.19768 0.22584 0.13553 1.17422 0.81426 0.72925 0.68496 0.93410 0.89663 0.89525 0.21330 0.17425 0.18292 1.17423 0.81428 0.72916 0.67857 0.86024 0.93297 0.93010 0.12104 0.23562 0.21002 1.17421 0.81424 0.72670 0.70345 0.92926 0.86936 0.93125 0.21541 0.13928 0.20246 0.51333 0.25638 0.51467 0.22834 0.51612 0.22584 0.51273 0.24603 0.51440 0.23975 0.50243 0.21396 0.50559 0.24158 0.50766 0.27613 0.50539 0.22542 0.50744 0.27716 0.50777 0.27126 0.50948 0.25790 0.50681 0.26460 0.51054 0.25872 0.50808 0.27483 0.50667 0.26212 0.50698 0.27080 0.50750 0.27562 0.50762 0.23429 0.48040 0.15728 0.48246 0.16722 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 S O O O O O O O O N 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 1.160702 -0.301352 -0.244714 -0.281598 -0.304313 -0.288511 -0.366472 -0.511681 -0.477794 -0.716732 -0.138633 -0.134953 0.314186 -0.096472 -0.357582 0.378654 0.364706 -0.452814 -0.694379 -0.699135 -0.686218 -0.705626 0.230289 0.256987 0.258043 0.241245 0.245852 0.283614 0.252830 0.216214 0.269194 0.215393 0.220966 0.232627 0.228597 0.230737 0.217091 0.231210 0.222218 0.216885 0.258091 0.362321 0.350329 0.00000 1.37625759e-01 -3.90227277e-01 -1.38791588e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3498 -0.9919 -3.5277 3.6812 -121.7771 -137.5531 -138.5112 1.3569 -7.5416 -5.5316 10.8367 -4.9393 -5.8974 1.3569 -7.5416 -5.5316 71.7547 -86.8731 13.5932 -20.9478 41.1147 -31.1024 -3.9839 -15.0875 -0.6169 -7.9480 -3608.1412 -4027.3818 -860.3638 129.4819 -138.4471 -217.5540 -91.3984 -118.6414 -90.2935 -1389.4785 -902.0190 -823.5633 -125.2776 -37.9742 12.0081 0 -1522.8332767 4.646E-9 2.467E-5 8.0568157,-3.6722546,-4.3845611,1.0087969,-5.6069864,-4.1125744 C01 [X(C12H21N1O8S1)] 0.1376258 -0.3902273 -1.3879159 @ 0.000012824 -0.000041466 0.000045163 0.000018612 0.000013117 0.000002988 0.000006608 0.000019772 -0.000096273 0.000070819 0.000054733 -0.000020625 0.000020362 -0.000012638 -0.000016720 -0.000019605 -0.000019955 0.000006816 -0.000022047 0.000029972 0.000030572 -0.000030201 0.000014610 0.000010760 0.000007926 -0.000014606 -0.000046241 0.000026794 -0.000044281 -0.000025399 -0.000019758 -0.000001171 -0.000027566 0.000012494 -0.000015652 -0.000016607 0.000012567 -0.000021576 0.000120224 0.000000187 -0.000000144 -0.000009724 -0.000014756 0.000002514 0.000006845 -0.000090405 -0.000057814 -0.000001578 -0.000011094 0.000031219 -0.000001595 0.000021975 -0.000024869 0.000017354 -0.000002712 0.000011847 -0.000022184 0.000009270 0.000023385 -0.000006280 0.000005854 -0.000003343 -0.000001562 0.000011390 -0.000012086 0.000020614 0.000008218 -0.000001591 0.000002551 -0.000001719 0.000013254 -0.000008394 -0.000008984 -0.000000103 -0.000009598 0.000005973 -0.000009102 0.000005731 -0.000008600 -0.000020162 -0.000000606 0.000000372 0.000007699 0.000003432 0.000000538 0.000020946 0.000003685 -0.000008404 -0.000010543 -0.000001823 -0.000002406 -0.000007059 -0.000008366 -0.000004913 0.000000531 -0.000014882 0.000010956 -0.000001473 -0.000017836 0.000004165 0.000001805 -0.000003200 0.000006065 0.000007782 -0.000009536 0.000002184 0.000007894 -0.000009699 0.000004657 0.000003674 -0.000002095 -0.000001222 -0.000001596 -0.000008273 0.000000296 0.000005074 -0.000003204 0.000005568 -0.000000844 0.000003115 0.000000286 0.000004349 0.000001613 -0.000034983 0.000030706 0.000054336 -0.000005152 0.000017186 0.000054066 318.19529999999986 AuxInfo=1/0/N:21,22,19,20,15,18,14,12,11,17,16,13,10,8,9,3,7,6,5,2,4,1/E:(1,2)(3,4)(14,15)/CRV:14.1,15.1/rA:43SOOOOOOO1O1NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s1;s1;s2;s5s11;s3s4s11;s6s12;s3s14;s2s4;s5s6;s7s13;s16;s16;s17;s17;s11;s12;s14;s15;s15;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2150 CBGUSER 000005514 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C12H21NO8S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.19529999999986 0 1 AuxInfo=1/0/N:21,22,19,20,15,18,14,12,11,17,16,13,10,8,9,3,7,6,5,2,4,1/E:(1,2)(3,4)(14,15)/CRV:14.1,15.1/rA:43SOOOOOOO1O1NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s1;s1;s2;s5s11;s3s4s11;s6s12;s3s14;s2s4;s5s6;s7s13;s16;s16;s17;s17;s11;s12;s14;s15;s15;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14572.inp" -scrdir="/scratch/" chk=000005514-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005514 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 32 16 16 16 16 16 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000322 0.000088 0.117658 0.026018 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.595930e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2330.4113862053 270 624 270 90 90 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 43 43 43 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 0 318.19529999999986 AuxInfo=1/0/N:21,22,19,20,15,18,14,12,11,17,16,13,10,8,9,3,7,6,5,2,4,1/E:(1,2)(3,4)(14,15)/CRV:14.1,15.1/rA:43SOOOOOOO1O1NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s1;s1;s2;s5s11;s3s4s11;s6s12;s3s14;s2s4;s5s6;s7s13;s16;s16;s17;s17;s11;s12;s14;s15;s15;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.997009 0.000000 3.356440 3.024083 0.000000 4.427257 2.372903 2.347977 0.000000 5.186480 3.697680 3.681157 4.529882 0.000000 5.579236 4.547397 3.774284 5.529114 2.379615 0.000000 1.892745 4.832913 2.949016 2.962978 4.736611 5.763820 0.000000 1.617541 6.175817 3.769566 5.117737 4.354249 4.753386 2.798995 0.000000 1.606762 6.261824 3.310867 4.734481 5.970014 5.802975 2.958670 2.809791 0.000000 1.764575 7.441240 4.988310 5.577420 6.672256 7.273299 2.719864 2.774374 2.690466 0.000000 4.991391 1.474801 2.511384 2.344718 2.434633 3.751592 3.900210 4.930587 5.537668 6.444706 0.000000 5.373961 2.421971 2.932371 3.718801 1.483882 2.366666 4.758155 4.929945 5.846323 6.981294 1.528046 0.000000 3.656150 2.376002 1.472295 1.446599 3.243020 4.235104 2.512573 3.978836 4.142543 5.072121 1.557175 2.623853 0.000000 5.019768 3.231768 2.508212 4.178534 2.354517 1.483125 4.897840 4.599750 5.138389 6.757753 2.610332 1.542941 3.012591 0.000000 3.616378 3.703114 1.483515 3.694963 3.052910 2.468013 3.770972 3.447412 3.598535 5.377689 2.947822 2.560140 2.487993 1.541852 0.000000 5.769378 1.499322 3.026375 1.495864 4.823545 5.646299 4.429228 6.330487 5.904427 7.030216 2.408042 3.670688 2.385340 4.218668 4.189989 0.000000 5.674458 4.795224 4.359192 5.721365 1.489549 1.506985 5.683216 4.597820 6.289912 7.219021 3.700811 2.374559 4.359882 2.418942 3.255661 5.970273 0.000000 2.837530 3.730621 2.498534 2.425100 3.417725 4.790784 1.467732 3.052064 3.874603 3.992105 2.586587 3.460083 1.536184 3.918332 3.174663 3.693582 4.550526 0.000000 6.197660 2.454458 3.239497 2.493912 5.733016 5.972333 5.173288 6.909336 5.924927 7.514589 3.509088 4.420701 3.280850 4.494694 4.373078 1.528375 6.636158 4.700907 0.000000 6.845308 2.483206 4.464120 2.432678 5.787702 6.943383 5.250916 7.445519 7.125878 7.890952 3.394245 4.762877 3.552701 5.581198 5.640035 1.528483 7.073949 4.540233 2.576430 0.000000 7.198740 5.489439 5.680112 6.838077 2.489558 2.448968 7.104704 6.086989 7.809685 8.717185 4.604156 3.196006 5.583062 3.466472 4.621558 6.845337 1.533078 5.870420 7.524428 7.811347 0.000000 5.229535 5.942035 4.888123 6.383929 2.442455 2.498273 5.592916 3.850655 5.998413 6.595121 4.669752 3.610808 4.947098 3.470750 3.729444 6.930582 1.527688 4.702289 7.622520 8.047235 2.569948 0.000000 5.382068 2.134847 3.442098 2.780900 2.541626 4.418033 4.084190 5.225571 6.177640 6.656096 1.109940 2.163596 2.195807 3.512575 3.866409 2.940934 3.995158 2.669815 4.288325 3.472732 4.752366 4.866257 0.000000 6.477206 2.525296 3.856914 4.387754 2.140009 2.785514 5.791910 6.017432 6.899063 8.079971 2.158993 1.107404 3.525602 2.194348 3.503136 3.983536 2.792522 4.456140 4.681294 4.905585 3.068925 4.233671 2.598951 0.000000 5.806123 3.267489 2.936999 4.514144 3.308048 2.095325 5.668509 5.549567 5.679266 7.558899 3.140964 2.209568 3.608823 1.100932 2.206539 4.240315 3.278445 4.758474 4.198826 5.622973 4.023981 4.429824 4.131318 2.434427 0.000000 3.020742 4.401053 2.143005 4.147773 2.845312 2.568243 3.444040 2.471407 3.350485 4.744606 3.337101 2.915950 2.793607 2.178379 1.105450 4.892877 2.960595 2.910914 5.280840 6.245149 4.466422 2.999211 4.025900 3.952948 3.087056 0.000000 3.890106 4.466360 2.053948 4.388798 4.053152 2.903165 4.395942 3.863412 3.424152 5.622955 3.939909 3.509090 3.375518 2.196072 1.099817 4.816458 3.986971 4.079904 4.665471 6.325188 5.283663 4.352956 4.916973 4.326405 2.454890 1.789282 0.000000 2.837389 4.196688 2.862028 3.387160 2.757223 4.185471 2.128575 2.437455 4.031281 4.079896 2.827298 3.224498 2.187900 3.632367 2.990695 4.489087 3.742771 1.107764 5.466223 5.405721 5.101147 3.686768 2.863785 4.263345 4.626607 2.406922 3.946504 0.000000 3.689450 3.909940 3.433653 2.599556 3.835168 5.577445 2.031577 3.896733 4.827590 4.506557 2.852416 3.943967 2.170057 4.717129 4.186323 3.801022 5.140020 1.105443 5.038487 4.278103 6.310075 5.334003 2.519201 4.799287 5.532080 3.946503 5.134360 1.800675 0.000000 6.399559 3.420215 3.834738 2.807874 6.648768 6.936419 5.333891 7.329586 6.028222 7.532767 4.374421 5.412272 3.875937 5.455064 5.116641 2.168723 7.591906 5.125355 1.103612 2.794225 8.553325 8.479340 5.059605 5.741872 5.200766 5.965250 5.325698 6.014275 5.399481 0.000000 5.605290 2.710859 2.539846 2.679754 5.397929 5.285997 4.888837 6.280407 5.165985 7.036891 3.463347 4.107501 3.053372 3.828351 3.554438 2.162516 6.117486 4.492529 1.100594 3.508895 7.099710 7.031013 4.422822 4.497862 3.491353 4.531134 3.681350 5.138056 5.059350 1.793008 0.000000 7.209631 2.680191 4.085358 3.444353 6.142382 6.259859 6.206615 7.813975 6.915720 8.581842 3.997638 4.726171 4.127966 4.836196 5.011859 2.168081 6.976157 5.604349 1.104118 2.879177 7.676036 8.112552 4.747474 4.734101 4.339799 5.987753 5.267889 6.291520 5.897621 1.795537 1.803100 0.000000 7.823991 2.795275 5.186533 3.403710 6.318533 7.335355 6.297119 8.370037 8.017759 8.940777 3.991843 5.175566 4.408347 5.990666 6.255741 2.169743 7.534113 5.519328 2.802183 1.103214 8.107648 8.645587 4.105334 5.093868 5.862455 6.959213 6.887077 6.312454 5.290599 3.074377 3.828247 2.665066 0.000000 6.861535 2.682001 4.763264 2.683726 5.456461 6.952636 5.154052 7.314917 7.382957 7.834736 3.237963 4.648581 3.581467 5.708387 5.836445 2.174248 6.845698 4.296383 3.518489 1.102575 7.523114 7.768331 2.960911 4.784718 5.915375 6.285875 6.660550 5.092078 3.808389 3.823212 4.325297 3.842934 1.794673 0.000000 6.912421 3.437688 4.858816 2.664020 6.622930 7.751165 5.274499 7.719992 7.125188 7.774041 4.221982 5.652422 4.021312 6.351183 6.184731 2.168455 7.916503 4.850212 2.873126 1.103584 8.759875 8.780389 4.304780 5.907132 6.407705 6.759683 6.792650 5.836961 4.550042 2.649759 3.824683 3.322719 1.794465 1.793482 0.000000 7.654696 4.969298 5.679333 6.638148 2.699268 2.709114 7.365216 6.715443 8.183178 9.230428 4.336794 2.942102 5.526880 3.393736 4.772448 6.412222 2.181806 6.052088 7.055652 7.303789 1.103072 3.516894 4.510866 2.447214 3.722981 4.853981 5.444063 5.446350 6.430484 8.124171 6.724116 7.068498 7.467940 7.053836 8.311631 0.000000 7.572627 6.030397 6.349797 7.290296 2.813784 3.422583 7.392267 6.366655 8.368957 8.963011 5.042037 3.812084 6.049691 4.349754 5.388747 7.372224 2.178821 6.125640 8.214222 8.198647 1.103719 2.794900 4.951326 3.695046 5.004024 5.090291 6.143036 5.294500 6.416086 9.219841 7.873775 8.397765 8.527259 7.769557 9.145620 1.796008 0.000000 7.721220 6.336872 6.288574 7.683635 3.437289 2.663592 7.848794 6.544662 8.207847 9.258684 5.518088 4.039472 6.397173 3.951081 5.068575 7.679896 2.169776 6.708296 8.212680 8.730943 1.103543 2.868150 5.775231 3.907554 4.372598 4.911911 5.542039 5.901088 7.243717 9.248350 7.689581 8.330112 8.997797 8.515059 9.671615 1.787169 1.796290 0.000000 5.875083 6.787374 5.606071 7.305819 3.405123 2.755169 6.478849 4.455361 6.478502 7.226117 5.604783 4.417560 5.864406 4.006325 4.291983 7.803068 2.164319 5.691865 8.362496 8.987928 2.821983 1.103208 5.888173 4.936997 4.821914 3.613416 4.690771 4.690564 6.387817 9.234632 7.685037 8.806880 9.543237 8.768177 9.729973 3.842553 3.126445 2.677589 0.000000 5.666533 6.390582 5.594421 6.794207 2.723840 3.455704 5.874317 4.217622 6.653932 6.847602 5.040826 4.123446 5.398399 4.324183 4.603309 7.388176 2.169670 4.936588 8.247978 8.356606 2.825310 1.104044 4.993978 4.677456 5.314762 3.819742 5.330800 3.868768 5.374631 9.090637 7.760221 8.748661 8.979037 7.937538 9.093920 3.807015 2.599968 3.251121 1.792858 0.000000 4.168693 5.811876 4.264395 5.860321 2.670213 2.754808 4.712118 2.765888 4.963050 5.527877 4.493371 3.688842 4.420935 3.391583 3.179706 6.595598 2.181866 4.022887 7.245687 7.765184 3.522235 1.102292 4.766999 4.533247 4.415525 2.239752 3.773064 3.004030 4.770360 8.007617 6.605008 7.860523 8.462920 7.540018 8.389029 4.347765 3.811658 3.860123 1.792420 1.792644 0.000000 2.354117 7.814861 5.309011 5.798475 7.439120 7.924735 3.182517 3.639496 2.714336 1.026388 6.966676 7.593376 5.498046 7.297468 5.849248 7.232856 8.005554 4.588159 7.567801 8.066789 9.521250 7.465165 7.246784 8.681373 8.001314 5.359557 5.971780 4.849762 5.091836 7.447171 7.097902 8.656228 9.109183 8.115362 7.826850 9.979139 9.829668 10.052543 8.072687 7.786111 6.387585 0.000000 2.370658 7.548933 5.397893 5.672770 6.680232 7.593185 2.745201 3.072867 3.588505 1.025733 6.485498 7.106421 5.203726 7.094827 5.832118 7.157381 7.345966 3.919539 7.824582 7.867239 8.791451 6.699269 6.523992 8.184049 7.963688 5.145277 6.236520 3.996380 4.201464 7.853737 7.460869 8.887355 8.945930 7.678758 7.747948 9.311423 8.919126 9.408986 7.414387 6.791899 5.688824 1.755530 0.000000 C12H21NO8S 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 0 318.19529999999986 AuxInfo=1/0/N:21,22,19,20,15,18,14,12,11,17,16,13,10,8,9,3,7,6,5,2,4,1/E:(1,2)(3,4)(14,15)/CRV:14.1,15.1/rA:43SOOOOOOO1O1NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s1;s1;s2;s5s11;s3s4s11;s6s12;s3s14;s2s4;s5s6;s7s13;s16;s16;s17;s17;s11;s12;s14;s15;s15;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2811261 0.2490463 0.1554966 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= 15931 NPrTT= 79925 LenC2= 14051 LenP2D= 43721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.01D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 257 258 259 260 260 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1522.06192461441 -1522.27266998909 -0.210745374681 -1521.72417820796 0.548491781133 -1521.74739645533 -0.023218247375 -1522.70281705592 -0.955420600589 -1521.84977352301 0.853043532912 -1522.69087026744 -0.841096744432 -1522.66225154810 0.028618719336 -1522.83203692810 -0.169785379998 -1522.83259087919 -0.000553951087 -1522.83292963731 -0.000338758122 -1522.83294018654 -0.000010549229 -1522.83326073606 -0.000320549522 -1522.83323399665 0.000026739409 -1522.83326181742 -0.000027820772 -1522.83326293435 -0.000001116928 -1522.83326299814 -0.000000063789 -1522.83326302069 -0.000000022550 -1522.83326303412 -0.000000013433 -1522.83326303463 -0.000000000502 -1522.83326303473 -0.000000000105 -1522.83326303482 -0.000000000085 -1522.83326303 22 1.516754716218e+03 -8.241769168631e+03 2.871769803173e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679443169. IVT= 242644 IEndB= 242644 NGot= 2818572288 MDV= 2149080240 LenX= 2149080240 LenY= 2149006899 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= 36585 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 2818571584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679213216. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 2.84D+02 6.39D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 2.96D+02 3.54D+00. 129 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 1.19D+00 1.77D-01. 129 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 7.88D-04 4.13D-03. 89 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 1.27D-07 3.31D-05. 7 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 1.12D-11 4.71D-07. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 3.48D-15 6.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 615 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.587 0.273 206.917 -4.568 2.603 158.915 315.575 -8.654 360.191 -20.493 0.836 346.217 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4273.300S 2017-04-14T03:52:13.000+02:00 -88.34466 -18.81731 -18.80050 -18.79962 -18.78299 -18.78268 -18.77917 -18.77627 -18.77206 -14.05785 -10.02069 -10.01196 -10.01035 -9.97568 -9.97120 -9.96843 -9.96245 -9.94415 -9.89277 -9.89211 -9.88803 -9.88332 -7.93360 -5.95316 -5.95254 -5.95091 -1.02416 -1.00921 -0.98912 -0.94569 -0.93188 -0.91710 -0.90830 -0.90223 -0.85492 -0.75611 -0.73611 -0.68538 -0.67578 -0.65993 -0.63556 -0.63255 -0.62636 -0.59427 -0.57102 -0.53529 -0.52514 -0.52020 -0.51630 -0.50326 -0.48056 -0.47210 -0.46231 -0.44849 -0.44105 -0.42749 -0.42656 -0.42022 -0.41134 -0.40465 -0.39649 -0.39068 -0.38891 -0.37506 -0.36747 -0.36234 -0.35226 -0.34987 -0.34780 -0.34163 -0.34096 -0.33374 -0.32623 -0.32190 -0.31816 -0.30004 -0.29472 -0.28932 -0.28452 -0.28377 -0.28023 -0.27846 -0.27428 -0.27043 -0.25643 -0.23954 -0.23548 -0.22540 -0.21857 -0.20883 -0.14449 -0.06816 -0.03137 0.00349 0.01331 0.02337 0.04246 0.05112 0.05722 0.07375 0.08435 0.09060 0.09540 0.09739 0.10086 0.10576 0.10907 0.11032 0.11755 0.12063 0.12397 0.12773 0.13008 0.13238 0.14344 0.14701 0.15217 0.16475 0.16856 0.17464 0.17736 0.18112 0.18286 0.18974 0.19270 0.19681 0.19977 0.20294 0.20728 0.21548 0.22618 0.23329 0.23409 0.24282 0.24713 0.26382 0.26936 0.27209 0.27928 0.29435 0.29800 0.30700 0.31707 0.32218 0.32528 0.33345 0.34474 0.35551 0.36241 0.36511 0.37141 0.37298 0.37618 0.38817 0.39074 0.39563 0.40190 0.40307 0.40633 0.41291 0.42135 0.42789 0.43115 0.44310 0.45692 0.47374 0.47553 0.48724 0.49808 0.51711 0.53034 0.57108 0.57813 0.58249 0.60840 0.61547 0.62618 0.63969 0.66919 0.67683 0.69691 0.72167 0.73060 0.73384 0.76025 0.78278 0.79455 0.80449 0.81019 0.83510 0.84335 0.85912 0.87003 0.87465 0.88434 0.89893 0.91020 0.91650 0.92412 0.93405 0.95348 0.96090 0.97051 0.97869 0.99109 1.00599 1.01475 1.02473 1.03230 1.05307 1.06770 1.07182 1.08400 1.08843 1.09154 1.09326 1.11538 1.12030 1.13043 1.13632 1.14455 1.16383 1.17672 1.17817 1.21175 1.21867 1.22469 1.24642 1.25965 1.27053 1.29895 1.31238 1.32228 1.34529 1.40874 1.41679 1.44892 1.48947 1.67931 1.73133 1.80788 1.83484 1.86972 1.90447 5.00608 5.04011 5.08309 7.16348 22.38023 22.45815 22.48070 22.53351 22.56698 22.59790 22.61914 22.62474 22.64161 22.64535 22.64900 22.65675 31.34742 41.38238 41.39648 41.47769 41.53012 41.56392 41.58121 41.60228 41.61348 191.37189 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 S O O O O O O O O N 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 1.160823 -0.301355 -0.244671 -0.281564 -0.304232 -0.288451 -0.366550 -0.511749 -0.477814 -0.716719 -0.138690 -0.135209 0.314056 -0.096395 -0.357956 0.378842 0.364646 -0.452716 -0.694409 -0.699142 -0.686089 -0.705701 0.230366 0.257022 0.258124 0.241270 0.245964 0.283594 0.252854 0.216200 0.269231 0.215376 0.220947 0.232647 0.228583 0.230742 0.217059 0.231190 0.222220 0.216889 0.258101 0.362327 0.350336 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 S O O O O O O O O N C C C C C C C C C C C C 1.160823 -0.301355 -0.244671 -0.281564 -0.304232 -0.288451 -0.366550 -0.511749 -0.477814 -0.004056 0.091676 0.121813 0.314056 0.161728 0.129278 0.378842 0.364646 0.083732 0.006399 -0.016963 -0.007098 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