Gaussian 09 GINC-KIMIK2107 CBGUSER 000005423 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.16939999999988 0 1 AuxInfo=1/0/N:12,7,5,4,6,8,16,17,11,14,15,9,13,18,10,19,1,2,3/CRV:6.3,7.3,8.3,9.3,10.3,13.3,16.3,19.1/rA:45OOO1CCCCC3CCC3CC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;;s1s9;s8s9;s7;s10;s13;;s14;s15s16;s15;s2s3s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s12;s12;s12;s13;s14;s15;s15;s1;s16;s17;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26656.inp" -scrdir="/scratch/" chk=000005423.chk nprocshared=8 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 000005423 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 11 12 12 12 13 13 14 14 15 15 15 15 16 16 17 18 18 18 10 40 19 45 19 5 6 20 21 7 22 23 8 24 25 12 26 27 11 28 10 11 29 30 13 31 32 33 34 35 14 36 16 37 17 18 38 39 17 41 42 19 43 44 1.4291 0.9726 1.358 0.9811 1.2218 1.5318 1.5305 1.0979 1.0977 1.529 1.0972 1.0971 1.5017 1.0966 1.0964 1.5213 1.0961 1.096 1.3412 1.0873 1.5346 1.5022 1.0984 1.0977 1.5047 1.097 1.0872 1.0945 1.0947 1.0947 1.3415 1.0882 1.4449 1.0869 1.5037 1.5293 1.097 1.0962 1.3414 1.087 1.0879 1.5107 1.0971 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 19 5 5 5 6 6 20 4 4 4 7 7 22 4 4 4 8 8 24 5 5 5 12 12 26 6 6 11 10 10 10 11 11 29 1 1 1 9 9 13 8 8 9 7 7 7 33 33 34 10 10 14 13 13 16 17 17 17 18 18 38 14 14 17 15 15 16 15 15 15 19 19 43 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 40 45 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 12 26 27 26 27 27 11 28 28 11 29 30 29 30 30 9 13 31 13 31 31 9 32 32 33 34 35 34 35 35 14 36 36 16 37 37 18 38 39 38 39 39 17 41 41 16 42 42 19 43 44 43 44 44 3 18 18 107.577 111.8464 113.34 108.9198 108.8794 109.4404 109.4627 106.5735 113.4084 108.9577 109.0278 109.1951 109.2881 106.7482 111.1236 109.575 109.5909 110.9642 108.4997 106.9854 111.3542 109.7675 109.8058 109.3074 109.2471 107.266 123.7468 116.8523 119.3997 113.0455 109.7748 109.0375 111.1535 108.3314 105.1651 107.5801 108.33 107.2861 112.671 110.0074 110.7545 123.7151 119.4971 116.7866 110.2311 111.0145 110.9936 108.0875 108.0775 108.3313 123.4273 116.7323 119.8394 123.1362 119.5356 117.3269 112.3211 110.611 108.4581 109.4728 109.039 106.7665 123.1332 117.3361 119.5301 123.6551 116.4296 119.913 113.1474 109.0161 109.9805 108.8478 107.7974 107.9141 123.6799 110.0485 126.2581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 40 40 45 45 6 6 6 20 20 20 21 21 21 5 5 5 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 24 24 25 25 5 5 5 26 26 26 27 27 27 6 6 28 28 11 11 11 29 29 29 30 30 30 10 10 29 29 30 30 1 1 9 9 31 31 10 10 36 36 13 13 37 37 18 18 38 38 39 39 17 17 17 38 38 38 39 39 39 14 14 41 41 15 15 43 43 44 44 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 10 10 10 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 9 13 31 3 18 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 12 26 27 12 26 27 12 26 27 11 28 11 28 11 28 33 34 35 33 34 35 33 34 35 9 32 9 32 1 13 31 1 13 31 1 13 31 8 32 8 32 8 32 14 36 14 36 14 36 16 37 16 37 17 41 17 41 16 42 16 42 16 42 19 43 44 19 43 44 19 43 44 15 42 15 42 2 3 2 3 2 3 60.8506 -177.0829 -57.4749 -0.5713 -179.3068 178.9484 57.1099 -59.043 -58.9724 179.189 63.0361 56.8699 -64.9687 178.8785 -179.4801 57.5318 -59.5754 58.7313 -64.2568 178.636 -57.7272 179.2847 62.1775 -179.4626 59.3561 -58.3314 -57.7566 -178.9379 63.3746 58.6739 -62.5074 179.8051 -122.1484 58.2556 0.0371 -179.5589 117.3004 -62.2956 -179.9612 60.3007 -60.2491 -58.5115 -178.2496 61.2006 58.5817 -61.1564 178.2938 179.9645 -0.4458 -0.4492 179.1405 -178.4758 62.1923 -61.9189 56.7958 -62.5361 173.3527 -57.9212 -177.2531 58.6357 -122.9191 57.4809 1.0565 -178.5435 116.1251 -63.4749 117.4652 -62.1719 -123.6392 56.7237 0.059 -179.5781 179.6586 0.0937 -0.7151 179.7201 -179.9996 -0.2573 -0.4258 179.3165 -120.283 60.2708 2.3608 -177.0854 119.1332 -60.313 60.7159 -60.5466 -178.6776 -62.5682 176.1693 58.0383 -179.0362 59.7013 -58.4297 179.9989 -0.5732 0.262 179.6899 -151.0007 30.3043 -29.6434 151.6616 87.1603 -91.5347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 270 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 11880 LenP2D= 36283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.85D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00299 0.00333 0.00391 0.00476 0.00477 0.00516 0.00630 0.00671 0.00732 0.01003 0.01112 0.01611 0.01625 0.01633 0.01844 0.02000 0.02205 0.02283 0.02854 0.03053 0.03107 0.03407 0.03527 0.03623 0.03750 0.04021 0.04306 0.04359 0.04649 0.04814 0.04821 0.04966 0.05165 0.05362 0.05425 0.05477 0.05525 0.05552 0.05675 0.05993 0.07495 0.08205 0.08393 0.08528 0.08767 0.09198 0.09270 0.09306 0.09438 0.12139 0.12267 0.12434 0.12750 0.12828 0.12965 0.13326 0.15721 0.15904 0.15968 0.15981 0.15994 0.15998 0.16002 0.16034 0.16077 0.16206 0.16722 0.17796 0.20542 0.21301 0.21760 0.21888 0.21929 0.21973 0.22000 0.22018 0.22166 0.22384 0.22513 0.23537 0.24955 0.25092 0.28839 0.29207 0.29397 0.29470 0.29723 0.30133 0.30987 0.31604 0.32062 0.32167 0.32611 0.32976 0.33319 0.33871 0.33922 0.33923 0.33949 0.34005 0.34010 0.34027 0.34052 0.34061 0.34095 0.34149 0.34180 0.34259 0.34291 0.34332 0.34791 0.34976 0.35054 0.35093 0.35136 0.35151 0.35177 0.36671 0.38975 0.40712 0.49007 0.51508 0.52713 0.56865 0.56994 0.57637 0.92392 1.57708 RFO step: Lambda=-4.25544778D-08. 1 2 3 0.00111478 0.00000122 0.00000000 0.00000091 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 2.80214 1.87565 2.64964 1.88491 2.36469 2.91976 2.93560 2.09419 2.09740 2.92387 2.09787 2.09952 2.86086 2.09424 2.09969 2.92074 2.09925 2.09478 2.56620 2.08391 2.95114 2.86046 2.09116 2.10405 2.84429 2.10295 2.08259 2.08898 2.09013 2.09643 2.57864 2.07792 2.76248 2.08173 2.85751 2.93478 2.08780 2.09524 2.58245 2.07881 2.08332 2.86961 2.08547 2.09555 1.89278 1.91379 1.97558 1.90588 1.91096 1.90726 1.90475 1.85557 1.96749 1.91835 1.90173 1.90732 1.91330 1.85208 1.95214 1.91393 1.89187 1.91378 1.92760 1.86224 1.97579 1.90691 1.90348 1.93112 1.90616 1.83491 2.18715 2.02282 2.07217 1.96267 1.89366 1.87716 1.92789 1.92720 1.87221 1.91676 1.86538 1.91545 1.95800 1.89529 1.91277 2.17919 2.07283 2.03041 1.94922 1.93519 1.95162 1.88051 1.88262 1.86074 2.16377 2.01575 2.10282 2.17369 2.07423 2.03497 1.96284 1.92273 1.92000 1.90162 1.87781 1.87630 2.16422 2.04393 2.07475 2.17894 2.02930 2.07477 1.95964 1.95083 1.91628 1.90097 1.86824 1.86360 2.12872 1.94448 2.20976 0.84067 2.96868 -1.24163 0.01411 -3.10580 3.04474 0.91236 -1.11031 -1.10962 3.04118 1.01852 0.91545 -1.21694 3.04359 3.02106 0.89402 -1.13280 0.89301 -1.23404 3.02233 -1.12936 3.02678 0.99996 3.00946 0.84896 -1.14789 -1.13514 2.98754 0.99069 0.88786 -1.27264 3.01370 -2.16904 0.92254 -0.04190 3.04967 2.00545 -1.18616 -3.13650 1.04918 -1.02491 -0.98933 -3.08683 1.12226 1.02235 -1.07515 3.13394 3.05819 -0.04007 -0.03209 -3.13035 3.10996 1.03818 -1.07862 0.97217 -1.09961 3.06678 -1.04774 -3.11952 1.04687 -2.17069 0.92852 -0.05233 3.04688 2.01571 -1.16826 2.18894 -0.99670 -1.99241 1.10513 0.11432 -3.07133 3.05122 -0.06304 -0.04422 3.12470 -3.11368 0.00141 0.00114 3.11624 -2.04566 1.07530 0.07933 -3.08289 2.14477 -1.01745 1.24394 -0.89840 -2.96314 -0.89301 -3.03536 1.18309 -2.92220 1.21864 -0.84610 3.10594 -0.01452 -0.00872 -3.12918 -2.61805 0.54646 -0.44782 2.71669 1.56105 -1.55763 0.00001 0.00000 0.00008 -0.00001 -0.00008 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 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0.00001 0.00005 -0.00001 -0.00009 0.00010 0.00072 0.00066 0.00067 -0.00019 -0.00028 0.00057 0.00069 0.00081 0.00064 0.00076 0.00088 0.00057 0.00069 0.00081 0.00065 0.00058 0.00056 0.00055 0.00047 0.00046 0.00063 0.00055 0.00054 -0.00086 -0.00064 -0.00068 -0.00091 -0.00069 -0.00074 -0.00107 -0.00086 -0.00090 0.00013 0.00016 0.00017 0.00020 0.00014 0.00018 -0.00026 -0.00026 -0.00043 -0.00042 -0.00043 -0.00060 -0.00033 -0.00033 -0.00051 0.00013 -0.00014 0.00010 -0.00018 -0.00025 -0.00015 -0.00018 -0.00025 -0.00015 -0.00018 -0.00025 -0.00015 -0.00018 -0.00035 -0.00008 -0.00035 -0.00009 -0.00040 -0.00013 0.00044 0.00044 0.00036 0.00037 0.00040 0.00041 -0.00014 -0.00018 -0.00015 -0.00019 0.00031 0.00028 0.00035 0.00032 -0.00050 -0.00052 -0.00048 -0.00049 -0.00040 -0.00042 0.00015 0.00018 0.00015 0.00018 0.00020 0.00018 0.00007 0.00010 0.00008 -0.00001 0.00000 0.00001 0.00003 0.00007 -0.00003 -0.00003 -0.00013 0.00006 -0.00003 0.00004 0.00002 0.00012 0.00001 -0.00004 -0.00001 -0.00002 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0.00040 0.00048 0.00043 0.00039 0.00047 0.00042 0.00037 0.00045 0.00039 0.00086 0.00087 0.00085 0.00081 0.00082 0.00080 0.00091 0.00091 0.00089 0.00008 0.00007 0.00013 0.00001 0.00000 0.00006 -0.00001 -0.00002 0.00004 0.00065 0.00045 0.00068 0.00048 0.00065 0.00045 -0.00056 -0.00050 -0.00048 -0.00052 -0.00047 -0.00045 -0.00059 -0.00054 -0.00052 -0.00007 0.00009 0.00013 0.00030 0.00017 0.00021 0.00018 0.00013 0.00017 0.00015 0.00017 0.00021 0.00018 -0.00013 -0.00030 -0.00010 -0.00026 -0.00017 -0.00034 0.00019 0.00030 0.00013 0.00025 0.00019 0.00031 0.00019 0.00003 0.00008 -0.00009 -0.00007 -0.00001 0.00010 0.00015 -0.00044 -0.00033 -0.00039 -0.00027 -0.00039 -0.00027 -0.00023 -0.00024 -0.00025 -0.00030 -0.00032 -0.00032 -0.00025 -0.00027 -0.00028 0.00006 -0.00006 0.00000 -0.00012 0.00019 0.00030 0.00021 0.00032 0.00024 0.00035 0.00009 -0.00001 0.00028 -0.00001 -0.00012 -0.00006 -0.00009 0.00002 0.00003 0.00004 0.00003 0.00002 0.00001 0.00001 0.00001 0.00007 0.00004 -0.00003 -0.00003 0.00001 -0.00009 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00002 0.00004 -0.00005 -0.00004 0.00002 0.00000 0.00001 0.00000 0.00003 0.00004 -0.00002 0.00004 -0.00002 0.00001 0.00001 -0.00007 -0.00002 0.00000 0.00000 -0.00017 0.00005 0.00012 -0.00001 -0.00004 0.00001 -0.00013 0.00005 -0.00003 0.00017 -0.00017 0.00009 -0.00012 0.00000 0.00004 0.00005 0.00004 -0.00011 -0.00001 -0.00004 0.00000 0.00000 -0.00013 0.00019 -0.00001 0.00000 -0.00001 0.00000 0.00012 -0.00003 0.00005 -0.00002 -0.00009 -0.00004 -0.00007 -0.00008 0.00006 0.00001 0.00007 0.00000 -0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00015 -0.00003 0.00000 0.00020 0.00006 -0.00002 -0.00003 -0.00007 0.00003 0.00004 -0.00002 0.00001 -0.00002 0.00007 -0.00010 0.00006 0.00001 -0.00006 0.00005 0.00003 -0.00005 0.00003 -0.00001 -0.00008 -0.00004 0.00004 0.00001 0.00008 0.00000 -0.00016 0.00016 0.00155 0.00147 0.00147 -0.00018 -0.00017 0.00097 0.00117 0.00124 0.00103 0.00123 0.00130 0.00093 0.00114 0.00120 0.00152 0.00144 0.00141 0.00136 0.00129 0.00126 0.00154 0.00146 0.00143 -0.00077 -0.00057 -0.00055 -0.00089 -0.00069 -0.00067 -0.00108 -0.00088 -0.00086 0.00077 0.00061 0.00085 0.00068 0.00079 0.00062 -0.00081 -0.00076 -0.00091 -0.00095 -0.00090 -0.00105 -0.00092 -0.00087 -0.00102 0.00006 -0.00005 0.00023 0.00012 -0.00008 0.00006 0.00000 -0.00011 0.00002 -0.00004 -0.00008 0.00006 0.00000 -0.00048 -0.00037 -0.00045 -0.00035 -0.00057 -0.00046 0.00062 0.00074 0.00050 0.00062 0.00059 0.00071 0.00005 -0.00016 -0.00007 -0.00028 0.00024 0.00027 0.00045 0.00048 -0.00095 -0.00084 -0.00086 -0.00076 -0.00079 -0.00069 -0.00008 -0.00007 -0.00010 -0.00013 -0.00011 -0.00014 -0.00018 -0.00017 -0.00020 0.00004 -0.00006 0.00002 -0.00009 0.00026 0.00027 0.00018 0.00020 0.00030 0.00032 2.80223 1.87564 2.64992 1.88490 2.36457 2.91970 2.93552 2.09421 2.09743 2.92391 2.09789 2.09953 2.86087 2.09425 2.09970 2.92080 2.09929 2.09474 2.56617 2.08391 2.95104 2.86046 2.09117 2.10406 2.84427 2.10296 2.08261 2.08902 2.09008 2.09639 2.57866 2.07792 2.76249 2.08173 2.85754 2.93481 2.08778 2.09528 2.58244 2.07882 2.08333 2.86955 2.08545 2.09555 1.89278 1.91363 1.97562 1.90600 1.91095 1.90721 1.90476 1.85544 1.96754 1.91833 1.90189 1.90715 1.91339 1.85196 1.95214 1.91397 1.89192 1.91381 1.92749 1.86223 1.97575 1.90690 1.90348 1.93098 1.90635 1.83489 2.18716 2.02281 2.07216 1.96279 1.89363 1.87722 1.92788 1.92711 1.87217 1.91669 1.86530 1.91551 1.95801 1.89536 1.91277 2.17916 2.07287 2.03041 1.94922 1.93518 1.95147 1.88047 1.88263 1.86095 2.16383 2.01573 2.10279 2.17362 2.07426 2.03501 1.96281 1.92274 1.91999 1.90169 1.87771 1.87637 2.16423 2.04387 2.07480 2.17897 2.02924 2.07480 1.95963 1.95075 1.91624 1.90101 1.86825 1.86369 2.12872 1.94432 2.20992 0.84222 2.97015 -1.24016 0.01393 -3.10596 3.04571 0.91353 -1.10907 -1.10859 3.04241 1.01982 0.91638 -1.21580 3.04479 3.02258 0.89546 -1.13139 0.89437 -1.23275 3.02359 -1.12782 3.02824 1.00139 3.00869 0.84839 -1.14845 -1.13604 2.98685 0.99002 0.88678 -1.27352 3.01284 -2.16826 0.92315 -0.04106 3.05035 2.00624 -1.18553 -3.13732 1.04842 -1.02583 -0.99028 -3.08773 1.12121 1.02143 -1.07603 3.13292 3.05825 -0.04012 -0.03187 -3.13024 3.10988 1.03823 -1.07862 0.97206 -1.09959 3.06674 -1.04782 -3.11946 1.04687 -2.17117 0.92815 -0.05278 3.04653 2.01514 -1.16873 2.18957 -0.99596 -1.99191 1.10574 0.11491 -3.07062 3.05128 -0.06320 -0.04430 3.12441 -3.11344 0.00168 0.00159 3.11671 -2.04660 1.07446 0.07847 -3.08365 2.14398 -1.01815 1.24386 -0.89847 -2.96324 -0.89314 -3.03547 1.18294 -2.92239 1.21847 -0.84630 3.10598 -0.01458 -0.00870 -3.12927 -2.61779 0.54674 -0.44763 2.71689 1.56135 -1.55731 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000010 0.007701 0.001115 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.143880e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 11 12 12 12 13 13 14 14 15 15 15 15 16 16 17 18 18 18 10 40 19 45 19 5 6 20 21 7 22 23 8 24 25 12 26 27 11 28 10 11 29 30 13 31 32 33 34 35 14 36 16 37 17 18 38 39 17 41 42 19 43 44 1.4828 0.9926 1.4021 0.9975 1.2513 1.5451 1.5535 1.1082 1.1099 1.5472 1.1101 1.111 1.5139 1.1082 1.1111 1.5456 1.1109 1.1085 1.358 1.1028 1.5617 1.5137 1.1066 1.1134 1.5051 1.1128 1.1021 1.1054 1.106 1.1094 1.3646 1.0996 1.4618 1.1016 1.5121 1.553 1.1048 1.1088 1.3666 1.1001 1.1024 1.5185 1.1036 1.1089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 10 19 5 5 5 6 6 20 4 4 4 7 7 22 4 4 4 8 8 24 5 5 5 12 12 26 6 6 11 10 10 10 11 11 29 1 1 1 9 9 13 8 8 9 7 7 7 33 33 34 10 10 14 13 13 16 17 17 17 18 18 38 14 14 17 15 15 16 15 15 15 19 19 43 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 40 45 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 12 26 27 26 27 27 11 28 28 11 29 30 29 30 30 9 13 31 13 31 31 9 32 32 33 34 35 34 35 35 14 36 36 16 37 37 18 38 39 38 39 39 17 41 41 16 42 42 19 43 44 43 44 44 3 18 18 108.4482 109.6523 113.1923 109.1989 109.4899 109.2777 109.1343 106.3163 112.729 109.9136 108.961 109.2813 109.6239 106.1166 111.8493 109.6602 108.3963 109.6513 110.4434 106.6985 113.2044 109.2577 109.0614 110.6449 109.2149 105.1325 125.3145 115.8992 118.7263 112.4528 108.4989 107.5535 110.4602 110.4202 107.2696 109.8222 106.8783 109.7474 112.185 108.5923 109.5935 124.8585 118.7645 116.3338 111.6822 110.8781 111.8196 107.7451 107.8663 106.6128 123.9751 115.4938 120.4828 124.5432 118.8443 116.5952 112.4622 110.1645 110.0081 108.9545 107.5908 107.5044 124.0006 117.1083 118.8741 124.8438 116.2703 118.8757 112.2789 111.7741 109.7948 108.9177 107.0425 106.7765 121.9664 111.4104 126.6099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 40 40 45 45 6 6 6 20 20 20 21 21 21 5 5 5 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 24 24 25 25 5 5 5 26 26 26 27 27 27 6 6 28 28 11 11 11 29 29 29 30 30 30 10 10 29 29 30 30 1 1 9 9 31 31 10 10 36 36 13 13 37 37 18 18 38 38 39 39 17 17 17 38 38 38 39 39 39 14 14 41 41 15 15 43 43 44 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 10 10 10 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 9 13 31 3 18 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 12 26 27 12 26 27 12 26 27 11 28 11 28 11 28 33 34 35 33 34 35 33 34 35 9 32 9 32 1 13 31 1 13 31 1 13 31 8 32 8 32 8 32 14 36 14 36 14 36 16 37 16 37 17 41 17 41 16 42 16 42 16 42 19 43 44 19 43 44 19 43 44 15 42 15 42 2 3 2 3 2 48.1671 170.0926 -71.1399 0.8085 -177.9491 174.4507 52.2741 -63.6159 -63.5766 174.2469 58.3568 52.4512 -69.7253 174.3846 173.0943 51.2235 -64.9045 51.1656 -70.7052 173.1668 -64.7076 173.4216 57.2936 172.4292 48.6416 -65.7695 -65.0389 171.1735 56.7624 50.8709 -72.9167 172.6722 -124.2768 52.8575 -2.4009 174.7334 114.9039 -67.9618 -179.7084 60.1136 -58.7232 -56.6844 -176.8624 64.3008 58.5763 -61.6017 179.5615 175.2214 -2.2959 -1.8388 -179.3561 178.1876 59.4832 -61.8002 55.7012 -63.0032 175.7134 -60.0311 -178.7355 59.9811 -124.3712 53.2005 -2.9982 174.5734 115.4919 -66.9365 125.4173 -57.1068 -114.1567 63.3192 6.5498 -175.9743 174.8223 -3.6119 -2.5339 179.0319 -178.4009 0.0811 0.0653 178.5472 -117.2076 61.6102 4.5455 -176.6367 122.8864 -58.2958 71.2726 -51.4748 -169.7757 -51.166 -173.9133 67.7858 -167.43 69.8227 -48.4782 177.9573 -0.8321 -0.4995 -179.2889 -150.0031 31.3099 -25.658 155.655 89.4416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.16939999999988 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0.51897 0.27547 0.52216 0.24168 0.51451 0.25271 0.51688 0.28410 0.52586 0.27566 0.52244 0.24405 0.51620 0.26558 0.51554 0.27056 0.51602 0.27728 0.51845 0.23953 0.52162 0.25019 0.51516 0.25087 0.51523 0.26655 0.50055 0.16405 0.51968 0.23886 0.52186 0.24735 0.51174 0.24768 0.51165 0.23590 0.47894 0.14743 -1.2453 -0.4452 -2.1787 2.5486 -114.8864 -109.5189 -114.5807 -9.6567 -6.2089 -2.0677 -1.8910 3.4764 -1.5853 -9.6567 -6.2089 -2.0677 30.2725 78.5520 2.3475 -24.8160 -34.5806 -40.6871 21.2771 7.9992 10.2181 -9.3530 -5601.3527 -4690.3993 -340.1773 -355.3728 -249.0908 -167.3199 -30.3952 1.2088 0.9791 -1872.7841 -1054.1965 -861.0321 7.8957 -32.1348 -7.6051 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:12,7,5,4,6,8,16,17,11,14,15,9,13,18,10,19,1,2,3/CRV:6.3,7.3,8.3,9.3,10.3,13.3,16.3,19.1/rA:45OOO1CCCCC3CCC3CC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;;s1s9;s8s9;s7;s10;s13;;s14;s15s16;s15;s2s3s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s12;s12;s12;s13;s14;s15;s15;s1;s16;s17;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.991617 0.000000 7.917109 2.321554 0.000000 6.934076 4.588148 4.246791 0.000000 8.330413 4.051160 4.365452 1.545068 0.000000 6.257213 5.604489 5.456163 1.553454 2.586685 0.000000 9.252249 3.711883 3.851630 2.574593 1.547246 3.964861 0.000000 4.884149 6.401494 5.828307 2.540791 3.921894 1.513900 5.115275 0.000000 2.491612 7.874597 7.063281 4.907260 6.306029 3.965614 7.416326 2.546577 0.000000 1.482831 7.708701 6.841906 5.641469 6.971375 4.928731 7.963257 3.670323 1.561674 0.000000 3.845444 6.821952 6.316614 3.658393 4.945383 2.552017 6.179571 1.357972 1.513690 2.556506 0.000000 10.602592 3.791515 4.604914 3.955057 2.582111 5.168452 1.545588 6.458262 8.766656 9.261650 7.453258 0.000000 2.400045 6.635163 5.541642 5.148101 6.435338 4.849074 7.198413 3.781906 2.545461 1.505136 3.041922 8.491538 0.000000 3.526392 5.681805 4.827893 5.149408 6.200531 5.019982 6.889745 4.308037 3.588254 2.534358 3.637961 8.027169 1.364560 0.000000 7.289982 3.725376 2.958108 6.274143 6.625355 6.980614 6.538704 6.972723 7.263037 6.424884 6.875649 7.185581 5.054175 3.912180 0.000000 4.770478 4.795792 3.692697 5.181998 6.058895 5.475430 6.434563 5.018298 4.807866 3.900022 4.679785 7.491240 2.502233 1.461840 2.552516 0.000000 5.953244 4.126617 3.480675 5.705278 6.273546 6.109297 6.533911 5.930494 5.946558 5.029896 5.626041 7.350070 3.753843 2.497749 1.512129 1.366575 0.000000 8.340929 2.413797 2.477546 5.972674 5.958935 6.825598 5.724792 7.152494 7.908688 7.288754 7.237029 6.091798 6.005097 4.848294 1.553016 3.622181 2.548114 0.000000 8.260678 1.402130 1.251342 4.716736 4.604720 5.769792 4.235152 6.262985 7.438210 7.107346 6.604710 4.685583 5.862343 4.911053 2.550676 3.791915 3.160901 1.518535 0.000000 6.409841 3.953081 3.321978 1.108198 2.177493 2.185874 2.844158 2.718325 4.679032 5.129195 3.579352 4.225412 4.395372 4.261228 5.206421 4.133081 4.655391 5.018080 3.833325 0.000000 7.177783 5.316402 4.617809 1.109898 2.182524 2.185271 2.761788 2.822900 5.164956 6.021598 4.101521 4.250373 5.525653 5.723159 6.855864 5.716352 6.370997 6.634412 5.314487 1.775128 0.000000 8.921430 5.026567 5.461943 2.188170 1.110143 2.780383 2.181916 4.228175 6.723518 7.567818 5.314822 2.867788 7.205288 7.071665 7.717840 7.060150 7.313173 7.027829 5.684272 3.097040 2.586008 0.000000 8.327116 3.481840 4.302036 2.176492 1.111016 2.854653 2.187000 4.199601 6.392379 6.900588 4.978257 2.763054 6.369845 5.940113 6.224396 5.807192 5.834867 5.452708 4.237054 2.490111 3.093358 1.775255 0.000000 6.377276 5.303219 5.543752 2.190845 2.770336 1.108225 4.253304 2.156035 4.182504 4.953336 2.672742 5.237648 4.922733 4.868903 6.775060 5.380121 5.836049 6.538187 5.614416 2.591526 3.099598 2.991298 2.590952 0.000000 7.008995 6.409130 6.359840 2.176515 2.858587 1.111106 4.245792 2.168296 4.590837 5.749223 3.240882 5.345098 5.826656 6.090632 8.053498 6.580807 7.214251 7.823140 6.695217 3.090103 2.481898 2.606064 3.280942 1.780546 0.000000 8.824951 3.044213 2.780526 2.731072 2.182153 4.228536 1.110876 5.151884 7.224559 7.586005 6.111468 2.198545 6.650432 6.263240 5.573046 5.630611 5.693309 4.814153 3.299657 2.552871 2.936448 3.093382 2.603733 4.509777 4.745506 0.000000 9.540393 4.704586 4.462416 2.860812 2.177847 4.256666 1.108507 5.301412 7.656936 8.331585 6.498643 2.178385 7.599690 7.460568 7.276275 7.033420 7.280363 6.574352 5.061373 3.283743 2.601962 2.484288 3.094693 4.778628 4.365975 1.762316 0.000000 4.952149 6.903269 6.005814 2.821309 4.311185 2.228536 5.291566 1.102756 2.767067 3.967503 2.121237 6.741415 4.001726 4.737834 7.330158 5.344619 6.383941 7.592969 6.635893 3.004588 2.664428 4.600031 4.813339 3.121523 2.640981 5.288990 5.265518 0.000000 2.689341 8.161082 7.078029 4.933462 6.432609 4.188313 7.406821 2.678372 1.106593 2.181743 2.164913 8.846793 2.805672 4.024435 7.502003 5.055312 6.305079 8.193748 7.627952 4.718845 4.954666 6.850204 6.693297 4.661732 4.745431 7.186154 7.500848 2.434116 0.000000 2.711989 8.828753 8.137829 5.734401 7.079131 4.596307 8.286855 3.241090 1.113416 2.174246 2.169565 9.601975 3.479643 4.490155 8.263865 5.801345 6.894756 8.904127 8.464028 5.634315 5.988334 7.373984 7.142215 4.741197 5.041634 8.183156 8.512364 3.481920 1.787676 0.000000 2.133605 7.719323 7.157601 5.989762 7.176358 5.155636 8.262538 4.085445 2.187559 1.112835 2.810342 9.449164 2.151097 2.645119 6.495638 4.106325 5.014084 7.291765 7.233524 5.499234 6.534373 7.749896 6.942459 4.940342 5.975705 7.925148 8.746434 4.622364 3.092460 2.488350 0.000000 4.237334 6.605354 6.446271 3.965724 5.009785 2.776859 6.338395 2.121074 2.232892 2.847034 1.102061 7.458699 3.369522 3.625208 6.774141 4.720991 5.460935 7.043518 6.524132 3.872953 4.641288 5.369579 4.805540 2.433158 3.481905 6.302409 6.814736 3.095966 3.130253 2.640816 2.658268 0.000000 11.304588 4.084794 4.717102 4.772938 3.545606 6.104943 2.207561 7.310059 9.573540 10.012229 8.328208 1.105443 9.133751 8.649656 7.404301 7.963396 7.771771 6.264827 4.871483 4.931653 4.918095 3.869664 3.793867 6.246540 6.304315 2.542633 2.531136 7.493384 9.579723 10.457729 10.256142 8.393270 0.000000 11.151583 4.770226 5.659966 4.319022 2.850463 5.341933 2.197872 6.733514 9.155137 9.790403 7.779762 1.106047 9.153806 8.763901 8.201753 8.356947 8.267732 7.114979 5.729780 4.824375 4.561547 2.691968 3.092448 5.410402 5.295799 3.119218 2.538862 7.027171 9.248319 9.906907 9.953399 7.766788 1.786237 0.000000 10.566814 3.127225 4.473976 4.251174 2.855632 5.329307 2.212282 6.633597 8.815048 9.181189 7.472601 1.109383 8.401930 7.783479 6.744520 7.231369 6.918358 5.528017 4.257521 4.379100 4.787064 3.259030 2.582316 5.173097 5.621267 2.594880 3.115706 7.069689 9.019568 9.641697 9.250445 7.326400 1.790313 1.776426 0.000000 2.696635 6.844743 5.411674 5.154785 6.525751 5.058006 7.129293 3.930142 2.895240 2.213417 3.487361 8.507030 1.099586 2.143224 5.207424 2.763596 4.125333 6.208087 5.950797 4.385986 5.323191 7.312132 6.627230 5.349639 5.994247 6.525716 7.396096 3.850288 2.715545 3.885832 3.112911 4.072776 9.061200 9.197491 8.539288 0.000000 3.824495 5.812976 5.384332 5.527551 6.440205 5.210556 7.262578 4.620077 3.841465 2.752613 3.767896 8.279809 2.127426 1.101604 4.234194 2.189151 2.723221 5.030950 5.230852 4.727517 6.248790 7.256345 6.012812 4.832542 6.255194 6.719761 7.936651 5.248682 4.524523 4.570384 2.392177 3.434527 8.976574 8.966133 7.915234 3.111060 0.000000 7.292076 4.083988 2.666364 6.235380 6.688713 7.075082 6.451278 6.986135 7.305266 6.529440 7.007145 7.209762 5.065775 4.137245 1.104818 2.676459 2.158458 2.178790 2.722680 5.145278 6.649743 7.796281 6.465246 7.041716 8.129190 5.409196 7.050972 7.178882 7.380194 8.357682 6.781719 7.077466 7.329110 8.256477 6.923718 4.981121 4.707500 0.000000 7.818280 4.545075 3.977265 7.364870 7.688229 8.017006 7.589264 7.965920 8.053957 7.068351 7.762536 8.148351 5.732040 4.550096 1.108754 3.279219 2.159434 2.163787 3.472889 6.300652 7.961254 8.773891 7.231053 7.755243 9.098301 6.623046 8.344825 8.342050 8.329993 9.013510 7.063226 7.604673 8.325182 9.171122 7.643186 5.927951 4.756586 1.785174 0.000000 0.992551 9.728045 8.742935 7.367651 8.770915 6.520327 9.790157 5.108730 2.571434 2.028652 4.014420 11.143552 3.259316 4.373885 8.211281 5.683011 6.840190 9.206379 9.078205 6.967353 7.591157 9.262305 8.783189 6.638490 7.154812 9.452161 10.046784 5.177198 2.812774 2.367331 2.463237 4.389434 11.894877 11.617171 11.126838 3.571759 4.543406 8.243277 8.750827 0.000000 4.957173 5.011127 3.413154 5.144039 6.103360 5.630537 6.298276 5.113374 5.011560 4.241328 4.974113 7.447805 2.740677 2.193776 2.775665 1.100059 2.128266 3.879050 3.849505 4.071298 5.479797 7.122613 6.035556 5.741605 6.701616 5.418480 6.757979 5.217714 5.016884 6.068624 4.697346 5.236963 7.816949 8.347516 7.328183 2.543961 3.144996 2.437344 3.560044 5.899409 0.000000 6.125945 4.325197 4.234021 6.058610 6.523317 6.274004 6.940103 6.164344 6.099475 5.137500 5.711598 7.641053 4.089070 2.727630 2.231054 2.130257 1.102445 2.900660 3.656851 5.095891 6.855811 7.503969 5.922886 5.813690 7.360725 6.206494 7.780397 6.774423 6.632356 6.942947 4.879196 5.337540 8.150198 8.497112 7.083226 4.697813 2.487669 3.125486 2.577191 6.941100 3.102475 0.000000 8.516517 2.457730 3.299631 6.191803 6.063364 6.878920 6.008369 7.290302 8.026355 7.391815 7.273232 6.238243 6.244927 4.992009 2.213882 3.982373 2.769711 1.103582 2.147203 5.316350 6.990704 7.071568 5.376448 6.419267 7.858940 5.236569 6.963163 7.872362 8.449427 8.949591 7.230877 6.914788 6.525221 7.184682 5.515169 6.624625 4.931419 3.108059 2.588148 9.331429 4.492141 2.681361 0.000000 9.328864 2.889445 2.968502 6.823597 6.691549 7.789986 6.242523 8.163605 8.964597 8.330861 8.307357 6.441317 7.002827 5.867838 2.192712 4.566062 3.491808 1.108917 2.126664 5.896894 7.414823 7.748821 6.223782 7.537804 8.754451 5.302493 7.051837 8.549820 9.199892 9.976147 8.361200 8.140497 6.437578 7.496152 5.878483 7.128623 6.083033 2.566788 2.422335 10.218232 4.689733 3.860073 1.775966 0.000000 9.147175 0.997454 2.403225 3.984503 3.267983 5.141826 2.752663 6.073026 7.812269 7.838184 6.677176 2.825571 6.821418 6.025512 4.470600 5.229221 4.780147 3.284546 1.975243 3.511726 4.635609 4.215459 2.846361 4.957546 5.841839 2.162519 3.750899 6.510153 8.025774 8.761896 7.927101 6.547116 3.157448 3.832811 2.284829 6.952015 6.232580 4.665455 5.376074 9.841589 5.328690 5.056964 3.435529 3.726627 0.000000 0.3490153 0.2053488 0.1358117 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= 236 236 236 236 236 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 12031 LenP2D= 36964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.03D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 237 237 237 237 237 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -849.269907389789 -849.342680778373 -0.072773388584 -849.637539309574 -0.294858531201 -848.287754048815 1.349785260759 -849.634838087757 -1.347084038942 -849.787492198043 -0.152654110287 -849.788003571176 -0.000511373133 -849.788545753783 -0.000542182607 -849.788608369551 -0.000062615768 -849.788615344246 -0.000006974695 -849.788462028002 0.000153316243 -849.788462121078 -0.000000093076 -849.788462421126 -0.000000300048 -849.788462535418 -0.000000114292 -849.788462566706 -0.000000031288 -849.788462568734 -0.000000002028 -849.788462568933 -0.000000000199 -849.788462568960 -0.000000000027 -849.788462568980 -0.000000000020 -849.788462569 19 8.466087847229e+02 -4.751742767080e+03 1.670208286367e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654958. IVT= 197720 IEndB= 197720 NGot= 2818572288 MDV= 2386091663 LenX= 2386091663 LenY= 2386032658 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.89928556e-01 -1.75156029e-01 -8.57160949e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018870569 0.022144549 0.021079867 -0.017223639 -0.000531541 -0.026192997 0.010415639 -0.028727890 0.032963242 -0.006149938 0.000293722 -0.000323742 0.004416164 0.001965982 0.003206649 0.002052767 0.001561699 0.004750801 0.001929057 -0.002916850 -0.003296549 -0.007601433 -0.006066332 -0.006338124 -0.007830410 -0.007670154 -0.003840607 -0.014075978 -0.004485622 0.000742248 0.010959588 0.003581472 0.003465650 -0.005716045 0.001500941 0.002067202 0.015998731 -0.012642760 0.000230498 -0.006234275 0.006116180 -0.002972935 0.004597092 -0.002262612 0.003925790 0.008334193 -0.008181058 0.002791257 -0.013561160 0.014057409 0.000153994 0.002972490 0.002838130 -0.006255755 0.006391264 0.032906543 -0.007836149 0.001419510 0.006823105 0.000275703 0.001028752 -0.000592452 0.007620718 -0.000871891 -0.008546325 -0.000160379 -0.001104907 0.000696062 -0.008472186 0.001338130 0.001405366 -0.006804578 -0.002960235 -0.009651769 0.000508689 0.001809971 0.008832013 0.001351643 0.001773870 0.000257727 0.007718820 0.000513896 -0.000736795 0.009320086 -0.002055356 0.002105970 0.005618494 0.009464695 -0.002090341 -0.005585704 -0.008647544 0.000412438 -0.011276981 -0.001835624 0.001807106 -0.008971765 -0.007838031 0.001313057 0.002229828 -0.000963391 -0.007168998 -0.000062222 -0.001495909 0.000400008 -0.007513724 0.001050042 -0.002226384 0.007306003 0.000950930 0.001481020 -0.009001284 0.001481174 -0.002250526 0.004910143 -0.001753175 0.008999257 -0.001058040 0.015080556 -0.007700740 -0.004712427 -0.001401716 -0.001409975 0.007782056 0.000951472 0.000645308 -0.009225259 -0.004442852 0.000906429 -0.004489526 -0.006226238 0.004796952 0.001936272 -0.003810804 -0.011989322 0.002435279 0.032963242 0.008461620 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -849.804382197050 -849.804404808826 -0.000022611776 -849.804404387131 0.000000421695 -849.804404955514 -0.000000568383 -849.804405002224 -0.000000046711 -849.804405011400 -0.000000009175 -849.804405012197 -0.000000000798 -849.804405012308 -0.000000000111 -849.804405012384 -0.000000000075 -849.804405012 9 8.453894807325e+02 -4.783210284527e+03 1.686545440851e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654958. IVT= 197720 IEndB= 197720 NGot= 2818572288 MDV= 2386091663 LenX= 2386091663 LenY= 2386032658 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= 29403 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811041 -18.768438 -18.752781 -10.039586 -9.951882 -9.922361 -9.908516 -9.902927 -9.901740 -9.901270 -9.900874 -9.896560 -9.896056 -9.894740 -9.892009 -9.891487 -9.888853 -9.888088 -9.885556 -1.016544 -0.936583 -0.918800 -0.745670 -0.736145 -0.724877 -0.712529 -0.690733 -0.670575 -0.643202 -0.618148 -0.594305 -0.565632 -0.538986 -0.529288 -0.513384 -0.499196 -0.495685 -0.488490 -0.455243 -0.444701 -0.430235 -0.423608 -0.415726 -0.408216 -0.405908 -0.393874 -0.390019 -0.378444 -0.376366 -0.366725 -0.358453 -0.352811 -0.345643 -0.344027 -0.334346 -0.330751 -0.324172 -0.317402 -0.309934 -0.308483 -0.299662 -0.296298 -0.291214 -0.282930 -0.279344 -0.277802 -0.275314 -0.273793 -0.267911 -0.234455 -0.219944 -0.203335 -0.191023 -0.056447 -0.051747 -0.014180 0.019323 0.030789 0.053389 0.085095 0.090090 0.098034 0.100970 0.104738 0.113084 0.113757 0.117567 0.123102 0.128540 0.129242 0.135310 0.138261 0.145131 0.150013 0.152904 0.157553 0.159823 0.161150 0.164978 0.170544 0.176128 0.177501 0.179381 0.181986 0.186955 0.193927 0.195457 0.199026 0.205970 0.210694 0.221526 0.231327 0.233686 0.243428 0.248670 0.258742 0.260781 0.262929 0.271156 0.281211 0.286823 0.290162 0.291731 0.301054 0.307268 0.310693 0.316887 0.322886 0.330212 0.333953 0.338228 0.352566 0.359157 0.360842 0.363605 0.371528 0.373360 0.384876 0.387233 0.390221 0.396032 0.401105 0.409660 0.413705 0.423017 0.442370 0.447234 0.447741 0.454309 0.465313 0.475537 0.478075 0.492983 0.495095 0.501084 0.510146 0.518422 0.533159 0.537438 0.540706 0.555602 0.564814 0.574636 0.597532 0.613667 0.622622 0.638369 0.647683 0.668621 0.678524 0.688120 0.710517 0.721345 0.755603 0.770831 0.785855 0.809414 0.816755 0.842558 0.854830 0.859490 0.879175 0.882175 0.907193 0.917075 0.925711 0.941950 0.950380 0.962762 0.981533 0.992692 0.995417 1.010933 1.021016 1.029237 1.047957 1.062390 1.072026 1.087067 1.097159 1.117797 1.127123 1.135415 1.148894 1.175872 1.181110 1.187968 1.215535 1.229896 1.255763 1.282660 1.296973 1.322419 1.337616 1.360130 1.386983 1.391325 1.401685 1.418651 1.479963 1.622909 1.696082 1.721302 22.345451 22.387270 22.423516 22.495722 22.521669 22.560075 22.585749 22.594498 22.632966 22.644289 22.653832 22.670810 22.685520 22.720529 22.738361 22.763918 41.473722 41.518860 41.534818 29.115918 29.117031 29.118442 15.958357 15.960327 15.956345 15.957669 15.956199 15.955596 15.956855 15.955517 15.955005 15.956084 15.956839 15.958502 15.957593 15.958338 15.957651 15.958127 2.511613 2.856815 2.514842 1.475859 1.437365 1.430185 1.460330 1.481463 1.520038 1.528995 1.549754 1.580573 1.614631 1.651390 1.552922 1.186545 1.048214 1.404759 1.203491 1.416111 1.492877 1.167469 0.983881 1.724540 1.428476 1.395772 1.136260 1.186183 1.148617 1.244660 1.146395 1.483283 1.266168 1.289010 1.394942 1.743336 1.378309 1.228831 1.385339 1.227624 1.283749 1.221906 1.297054 1.116448 1.175267 1.665771 1.974252 1.168507 1.463992 1.695657 2.411546 1.870729 1.530523 1.275079 1.566101 2.156558 1.398437 1.410491 1.399215 1.364080 1.006085 1.158138 1.067106 1.110611 1.279447 1.133374 1.144913 1.202718 1.383734 1.110735 1.455525 1.258318 1.197676 1.326618 1.233632 1.097709 1.311236 1.217795 1.359306 1.091744 1.297543 1.339057 1.422777 1.356396 1.323454 1.546551 1.378775 1.334998 1.293161 1.341873 1.371166 1.746023 1.460290 1.585563 1.230942 1.423927 1.402745 1.438779 1.319185 1.410278 1.213226 1.181254 1.368367 1.410629 1.193692 1.406436 1.420407 1.417093 1.410486 1.400253 1.625792 1.431055 1.841789 1.618616 1.608834 2.204110 1.736966 1.908896 1.678841 1.554933 1.763752 1.493770 1.970488 1.875764 2.131566 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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 O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.426237 -0.399399 -0.218278 -0.368423 -0.351807 -0.473562 -0.367842 -0.176647 -0.539293 -0.172199 -0.200891 -0.700788 -0.146224 -0.231957 -0.477079 -0.195105 -0.203425 -0.484189 0.196567 0.223754 0.194786 0.186624 0.189062 0.206144 0.200225 0.195133 0.205560 0.236161 0.232779 0.199019 0.198483 0.233504 0.218223 0.213894 0.206704 0.242019 0.228193 0.233973 0.218224 0.335401 0.241459 0.230788 0.240576 0.252455 0.373638 0.00000 -9.92236 -9.90852 -9.90293 -9.90174 -9.90127 -9.90087 -9.89656 -9.89606 -9.89474 -9.89201 -9.89149 -9.88885 -9.88809 -9.88556 -1.01654 -0.93658 -0.91880 -0.74567 -0.73614 -0.72488 -0.71253 -0.69073 -0.67058 -0.64320 -0.61815 -0.59431 -0.56563 -0.53899 -0.52929 -0.51338 -0.49920 -0.49569 -0.48849 -0.45524 -0.44470 -0.43024 -0.42361 -0.41573 -0.40822 -0.40591 -0.39387 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0.40575 0.25334 1.17431 0.81423 0.72479 0.62142 0.84892 0.91735 0.88374 0.03609 0.19766 0.13879 1.17432 0.81424 0.72465 0.61438 0.85960 0.90860 0.88128 0.04496 0.18941 0.14493 1.17428 0.81420 0.72527 0.64847 0.86198 0.90940 0.89613 0.07708 0.19819 0.15893 1.17429 0.81426 0.72137 0.63117 0.85066 0.91767 0.88588 0.04045 0.20903 0.15254 1.17448 0.81408 0.75763 0.47932 0.87816 0.79025 0.90292 0.06345 0.18512 0.11438 1.17430 0.81417 0.72726 0.66081 0.88967 0.85444 0.92160 0.17987 0.10466 0.19920 1.17448 0.81404 0.74493 0.57996 0.75505 0.87877 0.90112 0.06079 0.08608 0.15685 1.17446 0.81412 0.75454 0.48108 0.87296 0.80530 0.90265 0.04447 0.20631 0.12448 1.17426 0.81436 0.72356 0.69424 0.88203 0.91578 0.90207 0.15748 0.23970 0.20155 1.17444 0.81404 0.75928 0.47213 0.85046 0.81016 0.92293 0.08092 0.14778 0.10920 1.17444 0.81406 0.76247 0.48907 0.86530 0.81362 0.92060 0.10232 0.18022 0.09429 1.17426 0.81424 0.72396 0.66156 0.84175 0.90649 0.92527 0.07553 0.17624 0.17171 1.17445 0.81406 0.76311 0.48766 0.86229 0.80804 0.92667 0.10121 0.16463 0.10451 1.17446 0.81412 0.75481 0.49068 0.85797 0.80425 0.91302 0.09565 0.16577 0.11431 1.17426 0.81421 0.72936 0.64022 0.89218 0.85632 0.93186 0.12681 0.11503 0.19075 1.17473 0.81398 0.81354 0.24203 0.72534 0.87437 0.80746 0.13987 0.10655 0.08995 0.51162 0.26459 0.51382 0.29554 0.51351 0.29537 0.51351 0.30002 0.51327 0.28634 0.51032 0.29174 0.51355 0.26922 0.51373 0.27283 0.51561 0.26420 0.51091 0.26403 0.51014 0.29266 0.51759 0.29159 0.51561 0.26434 0.51076 0.26488 0.51027 0.26936 0.51182 0.29251 0.51311 0.24473 0.51498 0.26847 0.51010 0.25175 0.51029 0.27691 0.49070 0.17718 0.51365 0.24964 0.51555 0.26364 0.50822 0.24589 0.50561 0.24738 0.47192 0.13655 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 O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.445643 -0.430259 -0.245096 -0.357313 -0.356377 -0.463955 -0.397331 -0.159795 -0.525996 -0.152071 -0.180361 -0.705028 -0.141344 -0.216386 -0.471032 -0.206628 -0.185030 -0.471018 0.212178 0.223789 0.190645 0.191119 0.186472 0.200390 0.197947 0.217238 0.213435 0.220194 0.225059 0.197202 0.190816 0.220052 0.224352 0.220365 0.195679 0.242158 0.216546 0.238154 0.212803 0.332121 0.236708 0.220815 0.245891 0.247002 0.391530 0.00000 -5.08372623e-01 -4.67695901e-01 -7.77295795e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2922 -1.1888 -1.9757 2.6431 -115.0342 -109.8069 -117.5568 -10.3175 -4.9561 -4.2775 -0.9016 4.3258 -3.4242 -10.3175 -4.9561 -4.2775 31.7110 77.0473 -6.8255 -42.4056 -46.2299 -26.7901 24.1973 15.0741 0.5903 -5.2518 -5896.9380 -3761.1948 -382.3086 -344.0471 -195.7456 -100.6620 -40.0919 23.2952 -14.1975 -1690.6446 -1150.4770 -697.7447 -25.3474 13.8119 3.2659 0 -849.804405 6.447E-9 2.023E-5 -0.6703174,3.2160987,-2.5457813,-7.6707791,-3.6847528,-3.1802523 C01 [X(C16H26O3)] -0.5083726 -0.4676959 -0.7772958 @ 0.000010478 -0.000011101 0.000016102 -0.000046127 -0.000039471 -0.000063974 -0.000029719 0.000024822 -0.000067511 -0.000002212 -0.000012817 -0.000029630 0.000022592 0.000018685 0.000008287 -0.000023301 0.000016196 0.000008268 0.000006752 -0.000021956 0.000026757 0.000020541 -0.000013884 0.000001966 -0.000003401 0.000038245 -0.000001855 -0.000006440 -0.000024889 0.000000658 -0.000013094 -0.000008048 0.000005128 -0.000017055 -0.000007392 -0.000035757 -0.000000203 -0.000011681 0.000000704 -0.000008376 -0.000006517 -0.000010146 0.000005741 -0.000000140 0.000018434 -0.000008876 0.000007566 0.000002164 0.000011294 -0.000013502 0.000001273 -0.000033209 -0.000020381 -0.000035970 0.000085063 0.000017960 0.000135329 0.000002369 0.000002165 0.000005780 0.000000711 0.000003873 0.000007380 -0.000007332 -0.000003922 0.000003061 -0.000002102 -0.000013154 -0.000013759 0.000004412 -0.000000820 -0.000002005 0.000003299 -0.000001536 -0.000000063 -0.000004168 0.000012845 -0.000006333 0.000001675 0.000007085 -0.000005265 -0.000002726 -0.000000091 0.000001726 -0.000000983 -0.000000501 0.000005019 -0.000000635 -0.000012851 0.000005119 0.000000766 0.000002415 0.000001303 -0.000000931 0.000006476 0.000001174 -0.000005411 0.000000152 0.000001592 0.000006420 0.000009785 0.000003678 -0.000000036 0.000008923 0.000007630 0.000003673 0.000006627 0.000001952 0.000006944 0.000006641 0.000002724 0.000000331 0.000001351 -0.000005913 -0.000001967 0.000004934 -0.000010737 0.000001537 0.000007913 -0.000000402 0.000006591 0.000001407 0.000001619 -0.000001433 0.000002604 -0.000000922 0.000007797 0.000003224 0.000005922 0.000005669 0.000003473 0.000010768 0.000005080 0.000009285 -0.000001277 240.16939999999988 AuxInfo=1/0/N:12,7,5,4,6,8,16,17,11,14,15,9,13,18,10,19,1,2,3/CRV:6.3,7.3,8.3,9.3,10.3,13.3,16.3,19.1/rA:45OOO1CCCCC3CCC3CC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;;s1s9;s8s9;s7;s10;s13;;s14;s15s16;s15;s2s3s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s12;s12;s12;s13;s14;s15;s15;s1;s16;s17;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000005423 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H26O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:12,7,5,4,6,8,16,17,11,14,15,9,13,18,10,19,1,2,3/CRV:6.3,7.3,8.3,9.3,10.3,13.3,16.3,19.1/rA:45OOO1CCCCC3CCC3CC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;;s1s9;s8s9;s7;s10;s13;;s14;s15s16;s15;s2s3s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s12;s12;s12;s13;s14;s15;s15;s1;s16;s17;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23669.inp" -scrdir="/scratch/" chk=000005423-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 000005423 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000139 0.000021 0.012420 0.002803 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.998455e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1401.4709592432 242 560 242 73 73 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 45 45 45 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 0 240.16939999999988 AuxInfo=1/0/N:12,7,5,4,6,8,16,17,11,14,15,9,13,18,10,19,1,2,3/CRV:6.3,7.3,8.3,9.3,10.3,13.3,16.3,19.1/rA:45OOO1CCCCC3CCC3CC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;;s1s9;s8s9;s7;s10;s13;;s14;s15s16;s15;s2s3s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s12;s12;s12;s13;s14;s15;s15;s1;s16;s17;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.991616 0.000000 7.917108 2.321554 0.000000 6.934077 4.588148 4.246791 0.000000 8.330413 4.051161 4.365452 1.545068 0.000000 6.257214 5.604489 5.456163 1.553454 2.586685 0.000000 9.252249 3.711883 3.851629 2.574593 1.547246 3.964861 0.000000 4.884150 6.401493 5.828307 2.540791 3.921894 1.513901 5.115274 0.000000 2.491612 7.874597 7.063282 4.907261 6.306029 3.965615 7.416326 2.546577 0.000000 1.482832 7.708700 6.841906 5.641470 6.971375 4.928731 7.963257 3.670323 1.561674 0.000000 3.845444 6.821952 6.316613 3.658394 4.945383 2.552018 6.179571 1.357973 1.513691 2.556506 0.000000 10.602592 3.791515 4.604913 3.955056 2.582111 5.168451 1.545588 6.458262 8.766657 9.261650 7.453258 0.000000 2.400045 6.635163 5.541642 5.148102 6.435338 4.849074 7.198414 3.781907 2.545462 1.505136 3.041922 8.491538 0.000000 3.526392 5.681805 4.827893 5.149409 6.200532 5.019982 6.889746 4.308038 3.588254 2.534357 3.637961 8.027169 1.364559 0.000000 7.289982 3.725375 2.958108 6.274143 6.625355 6.980613 6.538704 6.972722 7.263037 6.424883 6.875648 7.185581 5.054175 3.912180 0.000000 4.770478 4.795791 3.692697 5.181998 6.058895 5.475430 6.434563 5.018298 4.807867 3.900022 4.679784 7.491240 2.502233 1.461840 2.552516 0.000000 5.953244 4.126617 3.480676 5.705278 6.273547 6.109297 6.533911 5.930494 5.946558 5.029895 5.626041 7.350071 3.753843 2.497749 1.512129 1.366575 0.000000 8.340928 2.413797 2.477546 5.972674 5.958935 6.825598 5.724792 7.152493 7.908688 7.288753 7.237028 6.091798 6.005096 4.848294 1.553016 3.622180 2.548114 0.000000 8.260678 1.402129 1.251343 4.716736 4.604719 5.769792 4.235151 6.262985 7.438211 7.107346 6.604710 4.685583 5.862343 4.911053 2.550675 3.791915 3.160901 1.518535 0.000000 6.409841 3.953081 3.321977 1.108199 2.177493 2.185874 2.844158 2.718325 4.679032 5.129195 3.579352 4.225412 4.395372 4.261229 5.206421 4.133081 4.655391 5.018080 3.833325 0.000000 7.177783 5.316402 4.617809 1.109898 2.182524 2.185271 2.761788 2.822899 5.164956 6.021598 4.101521 4.250373 5.525654 5.723159 6.855864 5.716352 6.370997 6.634412 5.314488 1.775129 0.000000 8.921430 5.026567 5.461943 2.188170 1.110143 2.780383 2.181916 4.228175 6.723519 7.567818 5.314823 2.867787 7.205289 7.071665 7.717840 7.060150 7.313174 7.027830 5.684272 3.097040 2.586009 0.000000 8.327115 3.481840 4.302035 2.176491 1.111017 2.854653 2.187000 4.199600 6.392379 6.900587 4.978256 2.763054 6.369845 5.940113 6.224395 5.807191 5.834867 5.452707 4.237054 2.490110 3.093358 1.775256 0.000000 6.377276 5.303219 5.543752 2.190845 2.770337 1.108224 4.253304 2.156035 4.182505 4.953336 2.672742 5.237648 4.922733 4.868904 6.775059 5.380121 5.836049 6.538187 5.614416 2.591526 3.099598 2.991299 2.590952 0.000000 7.008996 6.409131 6.359840 2.176515 2.858587 1.111106 4.245793 2.168296 4.590838 5.749223 3.240882 5.345098 5.826656 6.090632 8.053498 6.580807 7.214252 7.823140 6.695217 3.090103 2.481899 2.606064 3.280943 1.780546 0.000000 8.824951 3.044213 2.780526 2.731072 2.182153 4.228536 1.110875 5.151884 7.224560 7.586005 6.111469 2.198545 6.650433 6.263241 5.573045 5.630611 5.693310 4.814154 3.299657 2.552872 2.936448 3.093383 2.603733 4.509778 4.745506 0.000000 9.540393 4.704586 4.462416 2.860812 2.177847 4.256666 1.108508 5.301411 7.656937 8.331585 6.498643 2.178385 7.599690 7.460569 7.276275 7.033420 7.280363 6.574353 5.061373 3.283744 2.601963 2.484288 3.094694 4.778629 4.365975 1.762316 0.000000 4.952149 6.903269 6.005814 2.821309 4.311185 2.228536 5.291566 1.102756 2.767067 3.967503 2.121237 6.741416 4.001726 4.737834 7.330158 5.344619 6.383942 7.592969 6.635893 3.004588 2.664428 4.600031 4.813339 3.121523 2.640982 5.288990 5.265518 0.000000 2.689342 8.161083 7.078029 4.933462 6.432609 4.188314 7.406821 2.678372 1.106593 2.181744 2.164913 8.846793 2.805673 4.024435 7.502003 5.055312 6.305079 8.193747 7.627952 4.718845 4.954666 6.850204 6.693297 4.661732 4.745431 7.186154 7.500848 2.434116 0.000000 2.711989 8.828753 8.137829 5.734402 7.079131 4.596307 8.286855 3.241090 1.113415 2.174246 2.169565 9.601974 3.479643 4.490155 8.263865 5.801345 6.894757 8.904126 8.464028 5.634315 5.988334 7.373984 7.142215 4.741196 5.041634 8.183157 8.512364 3.481919 1.787676 0.000000 2.133606 7.719323 7.157601 5.989762 7.176358 5.155636 8.262538 4.085445 2.187559 1.112835 2.810341 9.449164 2.151097 2.645119 6.495638 4.106326 5.014084 7.291765 7.233524 5.499234 6.534373 7.749896 6.942459 4.940342 5.975705 7.925148 8.746434 4.622364 3.092460 2.488351 0.000000 4.237334 6.605354 6.446271 3.965724 5.009786 2.776859 6.338396 2.121074 2.232892 2.847034 1.102060 7.458699 3.369522 3.625208 6.774141 4.720990 5.460935 7.043517 6.524132 3.872953 4.641288 5.369580 4.805540 2.433158 3.481905 6.302410 6.814736 3.095966 3.130252 2.640815 2.658268 0.000000 11.304588 4.084794 4.717102 4.772938 3.545606 6.104943 2.207562 7.310059 9.573541 10.012229 8.328208 1.105443 9.133751 8.649657 7.404301 7.963396 7.771771 6.264827 4.871483 4.931653 4.918096 3.869664 3.793867 6.246540 6.304315 2.542633 2.531137 7.493385 9.579723 10.457729 10.256142 8.393270 0.000000 11.151584 4.770226 5.659966 4.319021 2.850463 5.341932 2.197873 6.733514 9.155137 9.790402 7.779762 1.106047 9.153807 8.763901 8.201753 8.356947 8.267732 7.114980 5.729780 4.824375 4.561548 2.691968 3.092449 5.410403 5.295799 3.119218 2.538862 7.027171 9.248319 9.906907 9.953399 7.766789 1.786237 0.000000 10.566814 3.127225 4.473976 4.251174 2.855632 5.329307 2.212282 6.633597 8.815049 9.181189 7.472602 1.109382 8.401930 7.783480 6.744520 7.231369 6.918358 5.528017 4.257521 4.379100 4.787065 3.259030 2.582316 5.173098 5.621267 2.594880 3.115706 7.069689 9.019568 9.641697 9.250446 7.326401 1.790312 1.776426 0.000000 2.696635 6.844743 5.411674 5.154785 6.525751 5.058007 7.129292 3.930142 2.895241 2.213418 3.487361 8.507029 1.099587 2.143224 5.207424 2.763596 4.125333 6.208086 5.950797 4.385986 5.323191 7.312132 6.627230 5.349640 5.994247 6.525716 7.396096 3.850288 2.715546 3.885833 3.112912 4.072776 9.061201 9.197491 8.539289 0.000000 3.824494 5.812976 5.384332 5.527551 6.440205 5.210555 7.262578 4.620077 3.841465 2.752612 3.767895 8.279809 2.127425 1.101604 4.234194 2.189151 2.723221 5.030950 5.230852 4.727517 6.248789 7.256345 6.012811 4.832542 6.255194 6.719761 7.936651 5.248681 4.524523 4.570384 2.392176 3.434527 8.976574 8.966134 7.915234 3.111060 0.000000 7.292075 4.083989 2.666365 6.235381 6.688713 7.075082 6.451278 6.986135 7.305266 6.529440 7.007144 7.209763 5.065775 4.137245 1.104818 2.676459 2.158459 2.178791 2.722681 5.145278 6.649744 7.796282 6.465247 7.041717 8.129190 5.409197 7.050973 7.178882 7.380195 8.357682 6.781719 7.077467 7.329111 8.256478 6.923719 4.981121 4.707500 0.000000 7.818281 4.545075 3.977266 7.364871 7.688230 8.017006 7.589263 7.965920 8.053958 7.068351 7.762536 8.148351 5.732040 4.550096 1.108754 3.279220 2.159435 2.163786 3.472889 6.300652 7.961255 8.773891 7.231052 7.755243 9.098302 6.623047 8.344825 8.342050 8.329993 9.013511 7.063227 7.604673 8.325182 9.171122 7.643187 5.927952 4.756587 1.785174 0.000000 0.992551 9.728044 8.742935 7.367651 8.770915 6.520327 9.790157 5.108730 2.571433 2.028653 4.014419 11.143552 3.259316 4.373884 8.211280 5.683011 6.840190 9.206378 9.078205 6.967353 7.591157 9.262305 8.783188 6.638490 7.154812 9.452162 10.046784 5.177198 2.812775 2.367331 2.463237 4.389433 11.894877 11.617171 11.126839 3.571760 4.543405 8.243276 8.750828 0.000000 4.957172 5.011127 3.413154 5.144039 6.103360 5.630537 6.298276 5.113373 5.011560 4.241328 4.974112 7.447805 2.740677 2.193776 2.775665 1.100059 2.128267 3.879049 3.849505 4.071297 5.479797 7.122614 6.035556 5.741605 6.701616 5.418480 6.757979 5.217713 5.016884 6.068624 4.697346 5.236962 7.816950 8.347516 7.328183 2.543961 3.144996 2.437344 3.560045 5.899408 0.000000 6.125945 4.325197 4.234021 6.058611 6.523317 6.274004 6.940103 6.164344 6.099475 5.137500 5.711598 7.641053 4.089071 2.727631 2.231053 2.130257 1.102445 2.900659 3.656850 5.095891 6.855811 7.503970 5.922886 5.813691 7.360726 6.206494 7.780398 6.774423 6.632356 6.942948 4.879197 5.337541 8.150198 8.497112 7.083226 4.697813 2.487671 3.125486 2.577190 6.941101 3.102475 0.000000 8.516517 2.457729 3.299631 6.191803 6.063364 6.878920 6.008369 7.290303 8.026355 7.391814 7.273232 6.238243 6.244927 4.992010 2.213882 3.982373 2.769711 1.103582 2.147203 5.316350 6.990704 7.071568 5.376447 6.419268 7.858940 5.236569 6.963164 7.872362 8.449427 8.949591 7.230878 6.914788 6.525221 7.184682 5.515169 6.624625 4.931420 3.108059 2.588147 9.331429 4.492141 2.681360 0.000000 9.328863 2.889445 2.968503 6.823597 6.691550 7.789986 6.242523 8.163605 8.964597 8.330860 8.307357 6.441317 7.002826 5.867838 2.192712 4.566062 3.491808 1.108917 2.126664 5.896893 7.414823 7.748821 6.223782 7.537805 8.754452 5.302493 7.051838 8.549820 9.199892 9.976147 8.361200 8.140497 6.437578 7.496153 5.878483 7.128622 6.083033 2.566789 2.422334 10.218231 4.689733 3.860072 1.775965 0.000000 9.147175 0.997454 2.403224 3.984503 3.267983 5.141826 2.752663 6.073026 7.812269 7.838184 6.677176 2.825571 6.821418 6.025512 4.470599 5.229221 4.780147 3.284546 1.975243 3.511725 4.635609 4.215460 2.846361 4.957546 5.841839 2.162519 3.750900 6.510153 8.025775 8.761895 7.927101 6.547116 3.157448 3.832811 2.284829 6.952015 6.232580 4.665456 5.376074 9.841589 5.328690 5.056964 3.435529 3.726627 0.000000 C16H26O3 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 0 240.16939999999988 AuxInfo=1/0/N:12,7,5,4,6,8,16,17,11,14,15,9,13,18,10,19,1,2,3/CRV:6.3,7.3,8.3,9.3,10.3,13.3,16.3,19.1/rA:45OOO1CCCCC3CCC3CC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;;s1s9;s8s9;s7;s10;s13;;s14;s15s16;s15;s2s3s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s12;s12;s12;s13;s14;s15;s15;s1;s16;s17;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3490153 0.2053488 0.1358117 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= 13861 NPrTT= 69112 LenC2= 12031 LenP2D= 36964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.03D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 237 237 237 237 237 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -849.325278925648 -849.366446037193 -0.041167111546 -849.636711751193 -0.270265714000 -848.393805361334 1.242906389859 -849.673544546131 -1.279739184797 -849.802790198510 -0.129245652379 -849.803957294670 -0.001167096159 -849.804359034066 -0.000401739397 -849.804429682944 -0.000070648877 -849.804442452401 -0.000012769457 -849.804408450576 0.000034001824 -849.804407713402 0.000000737174 -849.804408780699 -0.000001067297 -849.804408802138 -0.000000021438 -849.804408849118 -0.000000046980 -849.804408851728 -0.000000002610 -849.804408851901 -0.000000000172 -849.804408851901 0.000000000000 -849.804408851930 -0.000000000029 -849.804408852 19 8.453894577657e+02 -4.783210264188e+03 1.686545438327e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439656334. IVT= 199096 IEndB= 199096 NGot= 2818572288 MDV= 2386090287 LenX= 2386090287 LenY= 2386031282 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= 29403 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 2818571592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439470301. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 3.84D+02 1.29D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.37D+02 2.65D+00. 135 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 2.96D-01 4.06D-02. 135 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 7.10D-05 6.65D-04. 62 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 6.07D-09 9.75D-06. 4 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 6.75D-13 9.49D-08. 1 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 2.99D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 607 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.434 -21.532 193.767 8.353 -11.477 146.738 381.482 -60.820 310.727 40.242 -47.521 296.630 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3161S 2017-04-14T04:27:04.000+02:00 -18.81104 -18.76844 -18.75278 -10.03959 -9.95188 -9.92236 -9.90852 -9.90293 -9.90174 -9.90127 -9.90087 -9.89656 -9.89606 -9.89474 -9.89201 -9.89149 -9.88885 -9.88809 -9.88556 -1.01654 -0.93658 -0.91880 -0.74567 -0.73614 -0.72488 -0.71253 -0.69073 -0.67058 -0.64320 -0.61815 -0.59431 -0.56563 -0.53899 -0.52929 -0.51338 -0.49920 -0.49569 -0.48849 -0.45524 -0.44470 -0.43024 -0.42361 -0.41573 -0.40822 -0.40591 -0.39387 -0.39002 -0.37844 -0.37637 -0.36672 -0.35845 -0.35281 -0.34564 -0.34403 -0.33435 -0.33075 -0.32417 -0.31740 -0.30993 -0.30848 -0.29966 -0.29630 -0.29121 -0.28293 -0.27934 -0.27780 -0.27531 -0.27379 -0.26791 -0.23445 -0.21994 -0.20334 -0.19102 -0.05645 -0.05175 -0.01418 0.01932 0.03079 0.05339 0.08509 0.09009 0.09803 0.10097 0.10474 0.11308 0.11376 0.11757 0.12310 0.12854 0.12924 0.13531 0.13826 0.14513 0.15001 0.15290 0.15755 0.15982 0.16115 0.16498 0.17054 0.17613 0.17750 0.17938 0.18199 0.18696 0.19393 0.19546 0.19903 0.20597 0.21069 0.22153 0.23133 0.23369 0.24343 0.24867 0.25874 0.26078 0.26293 0.27116 0.28121 0.28682 0.29016 0.29173 0.30105 0.30727 0.31069 0.31689 0.32288 0.33021 0.33395 0.33823 0.35257 0.35915 0.36084 0.36361 0.37153 0.37336 0.38488 0.38723 0.39022 0.39603 0.40110 0.40966 0.41371 0.42302 0.44237 0.44723 0.44774 0.45431 0.46531 0.47554 0.47807 0.49298 0.49510 0.50108 0.51015 0.51842 0.53316 0.53744 0.54071 0.55560 0.56481 0.57464 0.59753 0.61367 0.62262 0.63837 0.64768 0.66862 0.67852 0.68812 0.71052 0.72135 0.75560 0.77083 0.78586 0.80942 0.81675 0.84256 0.85483 0.85949 0.87917 0.88218 0.90719 0.91707 0.92571 0.94195 0.95038 0.96276 0.98153 0.99269 0.99542 1.01093 1.02102 1.02924 1.04796 1.06239 1.07203 1.08707 1.09716 1.11780 1.12712 1.13541 1.14889 1.17587 1.18111 1.18797 1.21554 1.22990 1.25576 1.28266 1.29697 1.32242 1.33762 1.36013 1.38698 1.39132 1.40168 1.41865 1.47996 1.62291 1.69608 1.72130 22.34545 22.38727 22.42352 22.49572 22.52167 22.56007 22.58575 22.59450 22.63297 22.64429 22.65383 22.67081 22.68552 22.72053 22.73836 22.76392 41.47372 41.51886 41.53482 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 O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.445645 -0.430260 -0.245096 -0.357312 -0.356386 -0.463975 -0.397320 -0.159788 -0.525982 -0.152062 -0.180369 -0.705025 -0.141355 -0.216386 -0.471030 -0.206627 -0.185033 -0.471020 0.212172 0.223790 0.190647 0.191120 0.186474 0.200394 0.197951 0.217236 0.213433 0.220196 0.225055 0.197199 0.190811 0.220053 0.224351 0.220364 0.195677 0.242163 0.216549 0.238155 0.212802 0.332120 0.236710 0.220816 0.245895 0.247006 0.391531 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 O O O C C C C C C C C C C C C C C C C -0.113525 -0.038729 -0.245096 0.057126 0.021208 -0.065630 0.033349 0.060408 -0.103728 0.038749 0.039684 -0.064633 0.100808 0.000163 -0.020073 0.030083 0.035783 0.021880 0.212172 0.00000 -5.08474763e-01 -4.64423960e-01 -7.79201213e-01 2.43434241e+02 -2.15321316e+01 1.93767319e+02 8.35253381e+00 -1.14772717e+01 1.46737855e+02 -5.1551 -0.0006 -0.0005 0.0008 1.5070 6.3069 15.4772 28.4639 31.9530 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2970 28.4567 31.7860 36.1104 39.0429 50.9388 71.5150 81.7859 88.8892 96.1077 113.3730 120.0656 141.2898 157.3808 170.7233 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