Gaussian 09 GINC-KIMIK2031 CBGUSER 000098000 EM64L-G09RevD.01 21-Jun-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 270.17549999999983 0 1 AuxInfo=1/0/N:21,19,16,20,17,7,9,10,11,18,15,6,8,14,12,13,5,1,4,2,3/E:(7,8)(15,16)(20,21)/CRV:1.3,4.3,5.3,10.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:44OO1O1O1NCCCCCCC3C3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s6;s6;s8;s2s5s9;s3s5s10;s4s11;s14;s15;s15;s17;s18;s18;s20;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s5;s15;s1;s16;s16;s16;s17;s19;s19;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-839.inp" -scrdir="/scratch/" chk=000098000.chk nprocshared=4 mem=7GB #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 000098000 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 21 8 34 12 13 14 12 13 32 7 9 10 22 8 23 24 11 25 12 26 27 13 28 29 14 30 31 15 16 17 33 35 36 37 18 38 19 20 39 40 41 21 42 43 44 1.4271 0.9725 1.2308 1.2307 1.2313 1.3906 1.3908 1.0164 1.5261 1.5255 1.5254 1.0988 1.5326 1.098 1.0972 1.5313 1.0933 1.5104 1.0962 1.0965 1.5106 1.0961 1.0941 1.5254 1.0966 1.0952 1.5271 1.5277 1.5062 1.0925 1.0956 1.0955 1.0963 1.3502 1.0916 1.5064 1.463 1.0958 1.0957 1.0912 1.3393 1.0891 1.0854 1.0837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 12 12 13 7 7 7 9 9 10 6 6 6 8 8 23 1 1 1 7 7 11 6 6 6 12 12 26 6 6 6 13 13 28 8 8 8 14 14 30 2 2 5 3 3 5 4 4 11 14 14 14 16 16 17 15 15 15 35 35 36 15 15 18 17 17 19 18 18 18 39 39 40 18 18 21 20 20 43 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 34 13 32 32 9 10 22 10 22 22 8 23 24 23 24 24 7 11 25 11 25 25 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 5 9 9 5 10 10 11 15 15 16 17 33 17 33 33 35 36 37 36 37 37 18 38 38 19 20 20 39 40 41 40 41 41 21 42 42 43 44 44 107.9846 128.1874 115.9089 115.9037 110.9149 110.913 109.5689 108.8723 107.7889 108.7014 112.3234 108.274 110.3201 109.2249 109.5568 106.9838 108.3505 109.1531 107.9329 110.7666 111.7974 108.7672 111.428 109.9834 111.3013 108.0679 107.8842 108.0484 111.4148 111.4603 111.2938 108.0229 106.1257 108.2991 113.1317 109.0041 110.9404 107.479 107.7774 108.3483 122.9471 121.4586 115.5319 122.9555 121.4671 115.5141 122.1766 121.6779 116.1172 110.8528 107.0192 107.3628 111.1415 107.0327 113.4031 110.6286 110.8262 111.943 108.0447 107.3599 107.8749 128.2363 113.8021 117.9568 124.0833 118.5193 117.3957 110.4739 110.4721 113.8973 108.667 106.4861 106.6108 126.9369 116.4672 116.5959 119.8838 123.045 117.0712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 34 13 13 32 32 12 12 32 32 9 9 9 10 10 10 22 22 22 7 7 7 10 10 10 22 22 22 7 7 7 9 9 9 22 22 22 6 6 6 23 23 23 24 24 24 1 1 1 7 7 7 25 25 25 6 6 26 26 27 27 6 6 28 28 29 29 8 8 30 30 31 31 4 4 4 11 11 11 14 14 14 17 17 17 33 33 33 14 14 16 16 33 33 15 15 38 38 17 17 17 20 20 20 17 17 19 19 18 18 42 42 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 18 20 20 20 20 8 8 8 12 12 12 12 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 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 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 7 11 25 2 9 2 9 3 10 3 10 8 23 24 8 23 24 8 23 24 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 1 11 25 1 11 25 1 11 25 14 30 31 14 30 31 14 30 31 2 5 2 5 2 5 3 5 3 5 3 5 4 15 4 15 4 15 16 17 33 16 17 33 35 36 37 35 36 37 35 36 37 18 38 18 38 18 38 19 20 19 20 39 40 41 39 40 41 21 42 21 42 43 44 43 44 -61.2075 59.4998 177.558 178.1966 1.0348 -1.7856 -178.9474 -178.2101 -1.07 1.7721 178.9123 177.4761 56.7825 -59.9812 -61.4109 177.8955 61.1318 58.5973 -62.0963 -178.86 179.8471 -60.3358 59.3755 57.5389 177.3559 -62.9328 -60.2067 59.6104 179.3217 -179.8799 -59.1311 61.8868 -57.5705 63.1783 -175.8039 59.5961 -179.6551 -58.6373 -57.6316 -177.3321 61.1865 62.5123 -57.1882 -178.6696 179.3954 59.6948 -61.7865 58.9184 -60.5913 -179.8188 178.1366 58.6269 -60.6006 -58.6148 -178.1246 62.6479 152.9699 -29.8222 32.026 -150.7661 -84.5706 92.6373 -152.9253 29.8881 84.3317 -92.8549 -31.6299 151.1835 26.8015 -151.2923 147.1837 -30.91 -96.23 85.6762 35.1275 -86.22 151.7118 -146.7685 91.884 -30.1841 56.9785 176.8007 -62.7158 175.8673 -64.3104 56.1731 -59.8092 60.0131 -179.5034 -118.8626 61.9573 119.9725 -59.2076 -0.6629 -179.8431 1.0987 -179.39 -179.7506 -0.2392 119.9381 -119.7923 0.1527 -59.5783 60.6913 -179.3637 -179.9993 0.0404 -0.4551 179.5846 -179.9792 0.0026 -0.019 179.9628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 264 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 12295 LenP2D= 38244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.37D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00242 0.00344 0.00383 0.00400 0.00470 0.00647 0.00679 0.00688 0.00757 0.01246 0.01381 0.01466 0.01503 0.01765 0.01815 0.02119 0.02459 0.02692 0.02730 0.02889 0.02910 0.03099 0.03453 0.03668 0.03987 0.04071 0.04164 0.04401 0.04735 0.04885 0.05012 0.05069 0.05136 0.05172 0.05428 0.05577 0.05584 0.05648 0.06029 0.06678 0.06959 0.07240 0.07673 0.08509 0.08940 0.09628 0.09709 0.09842 0.11487 0.12411 0.13090 0.15210 0.15566 0.15723 0.15981 0.15999 0.16000 0.16001 0.16001 0.16004 0.16013 0.16030 0.16084 0.16172 0.16755 0.18120 0.18330 0.18675 0.20264 0.21078 0.21999 0.22211 0.22698 0.23199 0.23482 0.24545 0.24786 0.24990 0.25099 0.25534 0.27515 0.28931 0.29082 0.29116 0.29465 0.29729 0.30065 0.30300 0.30977 0.31172 0.31720 0.32215 0.33686 0.33790 0.33952 0.33965 0.34038 0.34095 0.34111 0.34118 0.34151 0.34159 0.34170 0.34193 0.34267 0.34370 0.34465 0.34526 0.34620 0.34738 0.34816 0.35101 0.35369 0.35600 0.36946 0.40744 0.44071 0.44946 0.46625 0.52800 0.55626 0.58012 0.86143 0.90575 0.90770 RFO step: Lambda=-2.93369308D-08. 1 2 0.00043465 0.00000009 0.00000008 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 2.79263 1.87706 2.37972 2.37837 2.37568 2.66899 2.67414 1.94288 2.92306 2.92246 2.92351 2.09334 2.91986 2.09803 2.09867 2.92885 2.08701 2.87789 2.08539 2.09878 2.88011 2.09891 2.08300 2.89841 2.09162 2.09341 2.93049 2.91957 2.87053 2.09593 2.08596 2.08574 2.08522 2.60224 2.08018 2.86908 2.79397 2.09204 2.09041 2.08195 2.57796 2.07960 2.06904 2.07080 1.91032 2.23195 2.02746 2.02367 1.92697 1.96021 1.87303 1.91411 1.90403 1.88386 1.98461 1.90015 1.91386 1.89860 1.89747 1.86542 1.93221 1.93961 1.81744 1.94753 1.93486 1.88764 1.98199 1.95118 1.91976 1.86804 1.87619 1.86102 1.98501 1.92266 1.95251 1.87533 1.85799 1.86439 1.95316 1.91790 1.88833 1.94236 1.87479 1.88472 2.09891 2.16685 2.01728 2.09288 2.16393 2.02631 2.10147 2.13159 2.05011 1.94346 1.89545 1.85487 1.94527 1.91209 1.91030 1.93255 1.92657 1.93100 1.90365 1.87070 1.89810 2.24702 1.98363 2.05232 2.17031 2.05656 2.05627 1.94087 1.92576 1.96812 1.86230 1.88316 1.87934 2.20168 2.01565 2.06585 2.11252 2.13776 2.03290 -1.54347 0.63109 2.65945 3.13027 0.00589 0.00531 -3.11907 -3.10419 0.02591 0.02080 -3.13229 3.03335 0.91368 -1.12158 -1.10754 3.05598 1.02071 0.96010 -1.15957 3.08835 3.09422 -1.07311 0.99089 0.92520 3.04107 -1.17812 -1.13470 0.98116 3.04516 -3.04125 -0.93487 1.13608 -0.89171 1.21466 -2.99757 1.18070 -2.99611 -0.92516 -0.89737 -3.06742 1.11058 1.22316 -0.94688 -3.05207 -3.03468 1.07846 -1.02673 1.08823 -1.07892 -3.13284 -3.02906 1.08696 -0.96695 -0.89647 -3.06363 1.16564 2.66162 -0.49794 0.49983 -2.65973 -1.49384 1.62979 -2.71757 0.43604 1.43288 -1.69670 -0.55943 2.59418 1.06298 -2.07287 -3.06679 0.08055 -1.00718 2.14016 0.13359 -2.01475 2.21478 -3.01385 1.12100 -0.93266 0.99544 3.10527 -1.07607 3.11501 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-0.00004 0.00005 -0.00006 -0.00003 0.00003 0.00005 -0.00007 0.00004 0.00003 0.00006 -0.00004 -0.00001 -0.00004 -0.00003 0.00002 -0.00001 0.00000 0.00006 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00051 0.00052 0.00041 -0.00018 -0.00001 -0.00005 0.00012 0.00023 0.00011 0.00010 -0.00002 0.00005 0.00028 0.00032 0.00012 0.00034 0.00038 0.00013 0.00035 0.00039 -0.00002 -0.00003 -0.00005 -0.00007 -0.00008 -0.00010 -0.00009 -0.00010 -0.00012 0.00018 0.00025 0.00026 0.00019 0.00026 0.00027 0.00018 0.00025 0.00025 -0.00006 -0.00019 -0.00010 -0.00022 -0.00036 -0.00027 -0.00027 -0.00041 -0.00031 -0.00016 -0.00041 -0.00055 -0.00024 -0.00049 -0.00063 -0.00015 -0.00039 -0.00053 0.00018 0.00000 0.00018 0.00000 0.00022 0.00003 -0.00032 -0.00020 -0.00040 -0.00028 -0.00038 -0.00026 0.00049 0.00040 0.00073 0.00064 0.00100 0.00091 -0.00026 -0.00020 -0.00003 -0.00018 -0.00011 0.00005 0.00061 0.00057 0.00063 0.00049 0.00045 0.00051 0.00043 0.00039 0.00045 -0.00012 0.00000 -0.00012 0.00001 -0.00020 -0.00008 0.00032 0.00005 0.00019 -0.00008 0.00026 0.00020 0.00027 0.00053 0.00047 0.00054 0.00009 0.00027 -0.00016 0.00002 0.00025 0.00004 0.00007 -0.00014 2.79271 1.87711 2.37973 2.37837 2.37568 2.66897 2.67415 1.94287 2.92308 2.92241 2.92345 2.09335 2.91983 2.09803 2.09868 2.92888 2.08699 2.87787 2.08539 2.09878 2.88009 2.09890 2.08299 2.89841 2.09154 2.09343 2.93041 2.91952 2.87062 2.09588 2.08597 2.08573 2.08520 2.60225 2.08015 2.86906 2.79400 2.09203 2.09039 2.08193 2.57794 2.07958 2.06903 2.07079 1.91032 2.23193 2.02748 2.02367 1.92693 1.96025 1.87301 1.91416 1.90400 1.88387 1.98467 1.90008 1.91392 1.89843 1.89761 1.86539 1.93204 1.93982 1.81741 1.94751 1.93503 1.88749 1.98203 1.95117 1.91977 1.86802 1.87619 1.86100 1.98504 1.92270 1.95248 1.87535 1.85793 1.86439 1.95311 1.91803 1.88800 1.94251 1.87468 1.88494 2.09891 2.16685 2.01728 2.09286 2.16391 2.02635 2.10133 2.13166 2.05018 1.94354 1.89533 1.85491 1.94525 1.91223 1.91020 1.93252 1.92662 1.93094 1.90362 1.87073 1.89814 2.24694 1.98367 2.05235 2.17036 2.05651 2.05626 1.94084 1.92573 1.96814 1.86229 1.88316 1.87940 2.20166 2.01567 2.06586 2.11253 2.13774 2.03292 -1.54296 0.63161 2.65986 3.13009 0.00588 0.00526 -3.11895 -3.10396 0.02601 0.02090 -3.13231 3.03341 0.91396 -1.12127 -1.10742 3.05632 1.02109 0.96023 -1.15922 3.08875 3.09419 -1.07314 0.99084 0.92513 3.04098 -1.17823 -1.13479 0.98106 3.04504 -3.04107 -0.93462 1.13633 -0.89153 1.21493 -2.99731 1.18087 -2.99586 -0.92491 -0.89743 -3.06761 1.11048 1.22294 -0.94724 -3.05234 -3.03495 1.07805 -1.02705 1.08807 -1.07933 -3.13339 -3.02931 1.08648 -0.96758 -0.89662 -3.06402 1.16511 2.66180 -0.49794 0.50001 -2.65973 -1.49362 1.62982 -2.71789 0.43585 1.43247 -1.69698 -0.55981 2.59392 1.06347 -2.07247 -3.06606 0.08119 -1.00618 2.14107 0.13333 -2.01495 2.21475 -3.01403 1.12088 -0.93261 0.99605 3.10584 -1.07545 3.11550 -1.05789 1.04400 -1.05089 1.05890 -3.12239 -1.94823 1.21692 2.18772 -0.93032 0.06974 -3.04830 0.00222 -3.12895 3.11948 -0.01170 2.10017 -2.12008 -0.01779 -1.05184 1.01110 3.11339 -3.12928 0.01189 0.02204 -3.11998 3.14088 -0.00380 -0.00028 3.13823 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.001692 0.000435 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.639967e-08 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 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 21 8 34 12 13 14 12 13 32 7 9 10 22 8 23 24 11 25 12 26 27 13 28 29 14 30 31 15 16 17 33 35 36 37 18 38 19 20 39 40 41 21 42 43 44 1.4778 0.9933 1.2593 1.2586 1.2572 1.4124 1.4151 1.0281 1.5468 1.5465 1.5471 1.1077 1.5451 1.1102 1.1106 1.5499 1.1044 1.5229 1.1035 1.1106 1.5241 1.1107 1.1023 1.5338 1.1068 1.1078 1.5507 1.545 1.519 1.1091 1.1038 1.1037 1.1034 1.377 1.1008 1.5183 1.4785 1.1071 1.1062 1.1017 1.3642 1.1005 1.0949 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 12 12 13 7 7 7 9 9 10 6 6 6 8 8 23 1 1 1 7 7 11 6 6 6 12 12 26 6 6 6 13 13 28 8 8 8 14 14 30 2 2 5 3 3 5 4 4 11 14 14 14 16 16 17 15 15 15 35 35 36 15 15 18 17 17 19 18 18 18 39 39 40 18 18 21 20 20 43 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 34 13 32 32 9 10 22 10 22 22 8 23 24 23 24 24 7 11 25 11 25 25 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 5 9 9 5 10 10 11 15 15 16 17 33 17 33 33 35 36 37 36 37 37 18 38 38 19 20 20 39 40 41 40 41 41 21 42 42 43 44 44 109.4533 127.8813 116.1649 115.9476 110.4074 112.3119 107.3166 109.6706 109.0932 107.9373 113.71 108.8705 109.6561 108.7816 108.7168 106.8805 110.7074 111.1313 104.1316 111.585 110.8591 108.154 113.5599 111.7943 109.9939 107.0307 107.498 106.6286 113.7324 110.1605 111.8704 107.4486 106.4548 106.8215 111.9077 109.8876 108.1936 111.2893 107.4177 107.9863 120.2588 124.1514 115.5818 119.9131 123.9841 116.0993 120.4051 122.1311 117.4629 111.352 108.6015 106.2762 111.4559 109.5548 109.4524 110.7271 110.3842 110.6381 109.0712 107.1834 108.7529 128.7446 113.6537 117.589 124.3496 117.832 117.8157 111.2037 110.338 112.7648 106.7021 107.8973 107.6784 126.147 115.4884 118.3645 121.0387 122.4845 116.4766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 34 13 13 32 32 12 12 32 32 9 9 9 10 10 10 22 22 22 7 7 7 10 10 10 22 22 22 7 7 7 9 9 9 22 22 22 6 6 6 23 23 23 24 24 24 1 1 1 7 7 7 25 25 25 6 6 26 26 27 27 6 6 28 28 29 29 8 8 30 30 31 31 4 4 4 11 11 11 14 14 14 17 17 17 33 33 33 14 14 16 16 33 33 15 15 38 38 17 17 17 20 20 20 17 17 19 19 18 18 42 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 18 20 20 20 8 8 8 12 12 12 12 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 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 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 7 11 25 2 9 2 9 3 10 3 10 8 23 24 8 23 24 8 23 24 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 1 11 25 1 11 25 1 11 25 14 30 31 14 30 31 14 30 31 2 5 2 5 2 5 3 5 3 5 3 5 4 15 4 15 4 15 16 17 33 16 17 33 35 36 37 35 36 37 35 36 37 18 38 18 38 18 38 19 20 19 20 39 40 41 39 40 41 21 42 21 42 43 44 43 -88.4342 36.1587 152.3752 179.3511 0.3372 0.3043 -178.7096 -177.8571 1.4843 1.1916 -179.4671 173.7982 52.35 -64.262 -63.4572 175.0946 58.4826 55.0098 -66.4385 176.9496 177.2856 -61.4845 56.774 53.0102 174.2402 -67.5014 -65.0137 56.2163 174.4747 -174.2507 -53.5641 65.0925 -51.0915 69.5951 -171.7483 67.6489 -171.6645 -53.0079 -51.4156 -175.75 63.6313 70.0821 -54.2523 -174.871 -173.8744 61.7911 -58.8275 62.3513 -61.8177 -179.4985 -173.5526 62.2785 -55.4023 -51.364 -175.5329 66.7863 152.4995 -28.5297 28.6381 -152.3911 -85.5907 93.3801 -155.7051 24.9835 82.0978 -97.2137 -32.053 148.6356 60.9042 -118.7666 -175.7141 4.615 -57.7073 122.6219 7.6542 -115.4364 126.8975 -172.6811 64.2283 -53.4377 57.0347 177.9189 -61.6544 178.477 -60.6388 59.7878 -60.2362 60.648 -178.9254 -111.6181 69.724 125.3538 -53.3041 4.0074 -174.6505 0.1089 -179.2789 178.7219 -0.666 120.3158 -121.4835 -1.0347 -60.2963 57.9044 178.3532 -179.2997 0.666 1.2717 -178.7626 179.9446 -0.2196 -0.0202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.17549999999983 AuxInfo=1/0/N:21,19,16,20,17,7,9,10,11,18,15,6,8,14,12,13,5,1,4,2,3/E:(7,8)(15,16)(20,21)/CRV:1.3,4.3,5.3,10.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:44OO1O1O1NCCCCCCC3C3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s6;s6;s8;s2s5s9;s3s5s10;s4s11;s14;s15;s15;s17;s18;s18;s20;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s5;s15;s1;s16;s16;s16;s17;s19;s19;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.223168 0.000000 5.273868 4.608140 0.000000 3.073906 8.906209 6.941565 0.000000 5.247661 2.304420 2.304527 7.611195 0.000000 2.888178 3.622054 3.621792 5.298339 2.759046 0.000000 2.400522 4.864003 4.863869 4.363818 4.250563 1.526074 0.000000 1.427096 6.131535 5.148531 2.862244 5.136076 2.540549 1.532569 0.000000 4.275554 2.395130 4.144111 6.722026 2.454679 1.525466 2.513569 3.887666 0.000000 3.522333 4.144095 2.395291 5.331052 2.454809 1.525443 2.513523 3.023876 2.481817 0.000000 2.411523 7.364099 6.617243 2.417286 6.576441 3.889869 2.521473 1.531297 5.033002 4.439443 0.000000 5.212229 1.230841 3.611512 7.777657 1.390564 2.508346 3.859081 5.048327 1.510387 2.913790 6.349922 0.000000 4.609090 3.611647 1.230656 6.602293 1.390759 2.508331 3.859148 4.412155 2.913975 1.510631 5.886782 2.501827 0.000000 2.930209 8.653980 7.338011 1.231281 7.650052 5.089300 3.897351 2.550872 6.382233 5.422298 1.525396 7.594729 6.801209 0.000000 4.089520 9.812107 8.829919 2.413082 9.008805 6.358008 5.060950 3.884041 7.543948 6.859551 2.590323 8.827373 8.245261 1.527108 0.000000 5.308181 11.139450 9.712097 2.841469 10.158371 7.596945 6.339613 5.062197 8.846758 7.889178 3.834815 10.098773 9.264419 2.515293 1.527664 0.000000 4.033262 9.899527 9.165040 3.131972 9.217327 6.615326 5.463439 4.322766 7.792992 7.293532 3.323657 8.992895 8.559954 2.438690 1.506212 2.502446 0.000000 4.604486 10.017025 9.865257 4.381067 9.630074 7.011771 5.861338 4.987459 8.017564 7.916032 4.016310 9.235651 9.146701 3.539746 2.570823 3.610184 1.350221 0.000000 5.278744 10.045531 10.406653 5.226466 9.925799 7.234779 5.952929 5.381414 8.024369 8.268856 4.243640 9.351097 9.563257 4.153839 3.127387 4.219369 2.524323 1.506444 0.000000 5.155399 10.433226 10.388063 5.319119 10.110239 7.656653 6.705360 5.862345 8.644420 8.615669 5.161763 9.727783 9.701684 4.677244 3.870390 4.754785 2.418670 1.463047 2.537350 0.000000 6.108772 10.850279 11.270177 6.604190 10.777218 8.390971 7.490808 6.845836 9.218972 9.487013 6.188813 10.271933 10.514706 5.891393 5.063589 5.970331 3.684578 2.507796 2.973047 1.339254 0.000000 2.536811 3.724045 3.735876 5.349179 2.891138 1.098759 2.158569 2.771973 2.135055 2.146877 4.172842 2.726149 2.735138 5.202773 6.418833 7.690969 6.435263 6.770786 7.141617 7.220231 7.909212 0.000000 2.665507 4.921897 5.723491 4.835973 4.780198 2.141373 1.098047 2.159331 2.705872 3.452367 2.730478 4.114285 4.643448 4.151881 5.054880 6.466111 5.270827 5.416559 5.343396 6.200743 6.834531 2.481746 0.000000 3.350038 5.144729 5.154223 4.700649 4.579669 2.166935 1.097178 2.162939 2.762741 2.771957 2.755398 4.163833 4.170324 4.190253 5.321393 6.500941 5.970825 6.408163 6.333218 7.404387 8.202150 3.071899 1.764462 0.000000 2.047589 6.418001 4.623303 2.660602 5.065316 2.825466 2.188224 1.093269 4.245911 2.712281 2.148794 5.244795 4.092792 2.772816 4.270599 5.192569 4.881701 5.741672 6.239896 6.628689 7.702146 3.155840 3.082239 2.534510 0.000000 4.415720 2.558674 5.129054 7.024544 3.308168 2.161419 2.759932 4.172462 1.096225 3.441622 5.139670 2.123677 3.903725 6.531296 7.529422 8.925972 7.643040 7.683073 7.574987 8.238768 8.674509 2.462549 2.493109 3.117419 4.765777 0.000000 4.904966 2.860288 4.485174 6.992498 2.961234 2.178183 2.772328 4.215597 1.096454 2.761880 5.196291 2.121466 3.313764 6.610705 7.765512 9.011023 8.196857 8.460347 8.341882 9.228157 9.831438 3.062792 3.057620 2.568633 4.476710 1.774458 0.000000 4.232712 4.489354 2.860593 5.600103 2.964572 2.179864 2.772598 3.395437 2.766077 1.096081 4.595302 3.317671 2.123202 5.643165 7.069716 8.026573 7.700084 8.358381 8.586370 9.198587 10.093015 3.072415 3.762066 2.579559 2.981160 3.779069 2.593980 0.000000 3.083806 5.121611 2.522761 4.542557 3.288957 2.176316 2.791140 2.698937 3.449067 1.094139 4.123423 3.896444 2.096970 4.837505 6.331467 7.241916 6.768991 7.530428 8.050376 8.214393 9.187477 2.488782 3.792075 3.162880 2.102358 4.299816 3.784880 1.775280 0.000000 2.659578 7.373306 7.247538 3.211686 6.902003 4.146706 2.737717 2.154322 5.108142 5.010486 1.096623 6.480116 6.402780 2.129385 2.626591 4.082511 3.028494 3.361910 3.371033 4.500902 5.386409 4.320841 2.487226 3.079614 3.051260 4.977673 5.335750 5.237077 4.838994 0.000000 3.367166 7.591272 6.862813 2.955865 6.829886 4.217053 2.782495 2.177836 5.200101 4.622721 1.095161 6.577726 6.127939 2.132209 3.027078 4.051554 4.073472 4.753456 4.738882 6.021105 7.015654 4.740146 3.089104 2.564240 2.513530 5.376735 5.130268 4.514951 4.408711 1.777098 0.000000 6.114065 2.507067 2.507213 8.488231 1.016382 3.753665 5.257972 6.097270 3.370957 3.371112 7.560192 2.049829 2.049947 8.588215 9.957580 11.090245 10.120380 10.527314 10.861318 10.936396 11.575488 3.759939 5.757725 5.592697 5.985574 4.123380 3.841459 3.844584 4.099223 7.885718 7.832681 0.000000 4.539151 9.787565 9.187456 3.218375 9.173395 6.450216 5.024820 4.105511 7.478247 7.056456 2.620658 8.856521 8.500485 2.126325 1.092464 2.122486 2.183877 2.776427 2.757711 4.222098 5.242920 6.633607 4.902332 5.127799 4.601435 7.391535 7.590579 7.154706 6.672416 2.438092 2.770795 10.156091 0.000000 0.972464 6.234837 5.963169 3.619180 5.607058 3.169796 2.561032 1.959410 4.341954 4.131959 2.561578 5.350864 5.180214 3.193734 4.060808 5.427281 3.776133 4.071794 4.645576 4.542550 5.367848 2.733868 2.401203 3.555214 2.849541 4.235697 5.021065 4.831682 3.881751 2.384928 3.564289 6.473661 4.398040 0.000000 5.663191 11.228823 9.636572 2.976300 10.174502 7.663226 6.383490 5.160985 8.885076 7.813632 3.922394 10.153840 9.223108 2.744298 2.171037 1.095594 3.454656 4.545228 4.959623 5.775625 6.973778 7.898599 6.628584 6.373358 5.139830 9.054552 8.927407 7.808837 7.178573 4.353494 3.860052 11.116448 2.460574 5.893862 0.000000 6.180923 11.974912 10.757994 3.910147 11.111718 8.493389 7.184128 5.984320 9.684529 8.882274 4.671309 10.976619 10.269858 3.472519 2.173477 1.095534 2.797949 3.605786 4.064657 4.693396 5.791318 8.568300 7.192046 7.334999 6.209346 9.678454 9.844034 9.017172 8.274989 4.726999 4.855676 12.053664 2.464818 6.177654 1.773162 0.000000 5.345163 11.389548 9.615438 2.690227 10.249941 7.814952 6.700255 5.291532 9.164582 7.995256 4.301050 10.315450 9.283293 2.809819 2.187957 1.096256 2.751415 3.984890 4.893040 4.883553 6.166752 7.809350 6.910901 6.966151 5.298215 9.303743 9.409355 8.218361 7.232187 4.655355 4.663656 11.135348 3.056913 5.564161 1.766019 1.771787 0.000000 4.014492 10.111269 9.019629 3.002686 9.259741 6.806923 5.827335 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6.318930 5.694921 6.232491 0.000000 2.811917 5.012622 5.876253 4.985462 4.864930 2.176261 1.110231 2.173620 2.706109 3.516311 2.743416 4.161430 4.735794 4.208913 5.049629 6.520865 4.877914 4.828881 4.910593 5.370591 5.894574 2.516314 0.000000 3.432860 5.254358 5.229827 4.564914 4.626461 2.186704 1.110570 2.173025 2.815651 2.804617 2.803467 4.214671 4.197631 4.180752 5.431883 6.722429 5.660770 5.984122 6.152143 6.703430 7.429660 3.079625 1.783828 0.000000 2.049519 6.583143 4.904015 2.708816 5.245632 2.885812 2.195978 1.104399 4.325647 2.843800 2.165283 5.381226 4.281314 2.709954 4.088056 5.078307 4.281240 5.064848 5.786865 5.725478 6.782706 3.168344 3.098632 2.512665 0.000000 4.514749 2.605259 5.203863 7.245033 3.339202 2.208329 2.821566 4.232067 1.103543 3.503976 5.205445 2.126386 3.953975 6.617786 7.486466 8.935722 7.097941 6.881743 6.992233 7.017581 7.227612 2.515670 2.528931 3.223896 4.851595 0.000000 4.969699 2.934507 4.557581 7.003854 2.998100 2.190822 2.758999 4.242180 1.110627 2.834726 5.221646 2.137725 3.357040 6.620202 7.769039 9.122594 7.687440 7.746844 7.887332 8.109371 8.536921 3.098012 2.988713 2.576134 4.540802 1.775602 0.000000 4.249872 4.628250 2.909400 5.534289 3.037202 2.193501 2.774594 3.431476 2.855451 1.110695 4.657933 3.413327 2.138145 5.620469 7.024816 8.075908 7.126134 7.644381 8.179173 8.085530 8.876351 3.087038 3.773006 2.549851 3.019183 3.878953 2.713153 0.000000 3.151778 5.191219 2.605228 4.846835 3.327557 2.208811 2.887512 2.868864 3.501025 1.102276 4.326659 3.945939 2.118866 4.978334 6.256392 7.197387 6.136572 6.743524 7.566472 7.007899 7.887070 2.478774 3.902460 3.237201 2.304657 4.370017 3.869444 1.776866 0.000000 2.770499 7.525350 7.520155 3.329267 7.073571 4.241037 2.824975 2.189597 5.189336 5.164974 1.106837 6.602291 6.592310 2.193239 2.674842 4.182070 2.901327 3.113937 3.120474 4.238127 5.092059 4.351213 2.551811 3.201410 3.085074 5.065391 5.382597 5.334311 5.045981 0.000000 3.436064 7.648083 7.069539 2.706747 6.910867 4.219037 2.743526 2.168289 5.188209 4.716073 1.107787 6.603738 6.236853 2.144028 3.352299 4.533672 4.115464 4.715608 4.797815 5.863017 6.822289 4.700212 3.001422 2.526882 2.520951 5.370741 5.079156 4.535411 4.591775 1.791512 0.000000 6.291141 2.505731 2.498221 8.879221 1.028125 3.842875 5.355771 6.270664 3.411732 3.418619 7.737310 2.081451 2.081515 8.765683 9.889865 11.040645 9.457252 9.607493 10.229800 9.473415 9.865729 3.940730 5.860994 5.647868 6.189045 4.162106 3.885975 3.923104 4.142982 8.076634 7.930580 0.000000 4.350651 9.994921 9.471993 3.167010 9.373922 6.581448 5.234035 4.150145 7.675510 7.280174 2.803359 9.039706 8.717577 2.144544 1.109119 2.182696 2.158637 2.751351 2.745231 4.209651 5.245394 6.556151 5.075051 5.533138 4.666370 7.569265 7.876891 7.437616 6.885406 2.532810 3.315504 10.355420 0.000000 0.993296 6.758687 6.382010 3.892089 6.070452 3.547794 2.904812 2.036726 4.768883 4.434428 2.526870 5.828323 5.579416 3.042289 3.366887 4.672290 2.564472 2.714524 3.622478 3.019541 3.957053 3.054997 2.854242 3.870274 2.849690 4.706871 5.409620 5.077590 4.107127 2.407618 3.572363 6.959254 3.862447 0.000000 5.561294 11.586100 10.073148 2.772582 10.526585 7.923444 6.702181 5.335713 9.226296 8.178422 4.207418 10.488950 9.586785 2.789350 2.193752 1.103844 3.491286 4.625746 5.070660 5.850464 7.081748 7.943434 6.902294 6.867707 5.335438 9.366491 9.372535 8.237792 7.523709 4.536672 4.512385 11.468560 2.531509 5.408614 0.000000 5.644852 11.871663 10.664678 3.906097 10.963274 8.340847 7.200777 5.832974 9.632536 8.797011 4.804951 10.854778 10.134868 3.516142 2.189302 1.103724 2.794678 3.689203 4.234527 4.741890 5.895350 8.139601 7.216116 7.599616 6.052495 9.622317 9.949137 9.055746 8.141709 4.813201 5.409956 11.878320 2.528961 5.243766 1.798012 0.000000 4.801123 11.117238 9.321996 2.743827 9.917103 7.482760 6.512609 5.004820 8.907167 7.670359 4.305196 10.013094 8.942688 2.824662 2.192325 1.103449 2.791693 4.090288 5.031994 4.978891 6.304379 7.294672 6.787016 6.914112 4.942654 9.083182 9.239166 7.937094 6.878454 4.684096 4.943099 10.790110 3.103291 4.696852 1.776446 1.794126 0.000000 3.044970 9.324788 8.197906 3.494095 8.390443 5.984827 5.227265 3.878645 7.332359 6.513573 3.623288 8.348082 7.660315 2.859780 2.204742 2.780486 1.100785 2.124153 3.534846 2.598444 3.962499 5.507840 5.286846 5.978901 4.225740 7.332677 7.902533 7.070390 5.852553 3.641302 4.657543 9.229178 3.104710 2.630735 3.802100 3.104919 2.589157 0.000000 4.480781 8.648949 9.612109 5.846716 8.764439 6.158812 5.119841 4.774176 6.787201 7.428459 4.105164 8.044895 8.614077 4.597084 3.944348 5.268563 3.287689 2.178649 1.107057 2.870949 2.981347 5.850078 4.333269 5.764652 5.791771 6.209105 7.233069 7.858645 7.380589 3.063606 4.813396 9.669201 3.499903 3.544437 5.945436 5.269839 5.906167 4.185988 0.000000 5.543633 10.328834 10.939366 6.281255 10.302168 7.678204 6.614799 5.969564 8.452185 8.825590 5.117959 9.685389 10.035846 5.102701 3.949209 4.862551 3.283435 2.167072 1.106195 2.840113 2.953120 7.301923 5.957507 7.246456 6.859014 7.930408 8.914155 9.270893 8.616026 4.215658 5.859120 11.196340 3.472624 4.596617 5.601740 4.496983 5.565465 4.168580 1.775710 0.000000 4.786507 9.734634 10.090925 4.922153 9.556555 6.779924 5.497433 4.812305 7.607904 7.829095 3.672380 8.972615 9.177302 3.716625 2.770745 3.921181 2.724305 2.193939 1.101718 3.512592 4.091630 6.630736 4.940856 5.941484 5.655038 7.217194 7.899699 8.103584 7.633868 2.797122 4.253031 10.518756 2.005378 3.982849 4.442879 3.869466 4.769565 3.814488 1.785775 1.782591 0.000000 3.752288 9.085217 8.698451 5.625015 8.513887 6.382922 5.938578 4.994415 7.499223 7.193788 5.057686 8.329642 8.086313 4.821347 4.118415 4.842595 2.604700 2.190287 3.540566 1.100476 2.120973 5.604512 5.714758 6.909306 5.594263 7.261813 8.286105 7.972596 6.701214 4.705354 6.156734 9.245562 4.667568 3.049181 5.910947 4.825431 4.743721 2.271712 3.893123 3.856505 4.374181 0.000000 5.424307 9.328585 9.992874 7.795570 9.317336 7.420672 7.115004 6.609104 8.154569 8.522628 6.690432 8.870495 9.244950 6.815599 6.052862 6.927890 4.590195 3.519983 4.096306 2.144789 1.094889 6.556625 6.570997 8.128605 7.419605 7.620115 9.020729 9.362912 8.277370 6.027902 7.721408 9.962726 6.264628 4.590285 7.965372 6.728187 7.026906 4.614198 4.024678 3.991758 5.185183 2.451742 0.000000 5.418114 9.342577 10.378846 7.412491 9.525063 7.297954 6.674911 6.271349 7.923512 8.554833 6.007135 8.882599 9.480393 6.268082 5.413471 6.451495 4.187971 2.837674 2.707189 2.160467 1.095821 6.641727 5.946407 7.554506 7.221746 7.279215 8.629359 9.234814 8.423314 5.130035 6.915976 10.285728 5.302463 4.446425 7.372263 6.214887 6.836877 4.652735 2.485257 2.470177 3.792626 3.116202 1.862640 0.000000 0.4549534 0.1286008 0.1119662 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= 244 244 244 244 244 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 12558 LenP2D= 39102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.38D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 246 246 246 246 246 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -977.307593906565 -977.176763487937 0.130830418628 -977.709872989631 -0.533109501695 -977.804034506567 -0.094161516935 -977.839618685459 -0.035584178893 -977.868705640753 -0.029086955293 -977.870605264584 -0.001899623832 -977.870700646770 -0.000095382186 -977.870712748264 -0.000012101493 -977.870754653362 -0.000041905098 -977.870752359019 0.000002294343 -977.870755399853 -0.000003040835 -977.870755377221 0.000000022633 -977.870755412652 -0.000000035431 -977.870755417798 -0.000000005146 -977.870755417905 -0.000000000107 -977.870755417923 -0.000000000018 -977.870755418 17 9.744129337590e+02 -5.557835964568e+03 1.967445807090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.70146332e+00 -7.66666115e-01 1.95275824e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 7 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 -0.003006296 0.007184144 -0.031425242 -0.029072114 -0.031705944 -0.001557958 -0.022163752 0.022144021 -0.028138719 -0.008972033 0.026857437 -0.022726989 -0.011714768 -0.004064891 -0.008947897 0.000297144 0.004743294 0.009015792 -0.000746309 0.003810777 -0.000546118 0.003660235 -0.000599556 0.023106449 0.005181080 -0.001603654 -0.006040053 0.001614007 -0.004749631 -0.009578900 0.002425967 0.000496449 -0.005466504 0.024015798 0.014065908 0.014053248 0.021472872 -0.001209099 0.023222902 0.000201791 -0.016358574 0.015564864 0.002844980 0.004854041 0.000790028 0.005765758 0.007065147 -0.002701060 -0.005147138 0.013412387 -0.000392336 0.002430002 -0.014309805 0.006521206 -0.000398457 0.000890010 0.001777129 -0.004517080 0.016067517 -0.003852865 0.006123886 -0.018838257 -0.000272945 0.004130181 -0.000444173 -0.005172279 0.005660456 -0.006508800 0.002898008 -0.003133622 0.002994939 0.007023565 -0.001229916 0.003475909 -0.005979014 -0.001787390 -0.005362160 0.003002878 -0.000564499 0.002894561 0.007379104 -0.000111202 0.003857892 0.007308463 0.001177486 0.004469412 -0.001836526 0.002514897 -0.006956382 0.005998464 -0.000769420 0.002679750 0.008808429 -0.009269361 -0.001482495 -0.005178812 0.000789229 -0.009063707 0.006389835 0.007381225 -0.016188516 0.000381028 -0.001914046 0.005224254 0.003736974 0.005161505 -0.002363400 0.001426057 -0.001423093 0.001061729 -0.004400888 -0.000504314 0.003001894 -0.005574447 -0.001407396 -0.007752616 0.000423245 0.005428653 -0.004905532 0.000984800 -0.001995146 0.006707779 0.003391824 -0.001599176 0.006192369 -0.005719988 0.002063739 -0.005191692 -0.004326776 0.001105637 -0.004492735 0.006632026 0.031705944 0.009750539 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -977.891244025165 -977.891263684266 -0.000019659101 -977.891263607877 0.000000076389 -977.891263834838 -0.000000226961 -977.891263875271 -0.000000040433 -977.891263884202 -0.000000008931 -977.891263884939 -0.000000000737 -977.891263884966 -0.000000000027 -977.891263884960 0.000000000007 -977.891263885 9 9.731101702090e+02 -5.574954306041e+03 1.976761907358e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 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 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 -18.771278 -18.768737 -18.760987 -18.759751 -14.054655 -10.028084 -10.027141 -10.004285 -9.971715 -9.938368 -9.933627 -9.930757 -9.926046 -9.925907 -9.925867 -9.922611 -9.922590 -9.918616 -9.912895 -9.909548 -9.894525 -0.981584 -0.968349 -0.964731 -0.937415 -0.861697 -0.774858 -0.769948 -0.736957 -0.720628 -0.684328 -0.677467 -0.669335 -0.642007 -0.605977 -0.590123 -0.579472 -0.549920 -0.541858 -0.526097 -0.490255 -0.485601 -0.467596 -0.459114 -0.454692 -0.444855 -0.438120 -0.428113 -0.411173 -0.409865 -0.406138 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2.995262 2.995795 5.024750 5.121337 5.158845 5.093904 57.407835 57.409635 57.404017 57.412068 57.403398 57.406608 57.406733 57.401230 57.391645 57.396328 57.393940 57.377557 57.397751 57.376100 57.391309 57.394855 80.076362 105.847576 105.845311 105.843181 105.843090 9.731101702090D+02 PT6886S 2017-06-21T18:07:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O N 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 -0.406718 -0.193953 -0.189507 -0.164953 -0.322025 -0.014548 -0.562926 -0.063486 -0.543504 -0.558665 -0.619304 0.119873 0.118859 0.223367 -0.268748 -0.723703 -0.321950 0.390564 -0.837468 -0.188989 -0.600680 0.276038 0.220859 0.214987 0.277349 0.255329 0.249789 0.247384 0.284157 0.235843 0.249468 0.349136 0.220666 0.328104 0.223301 0.229403 0.243970 0.253634 0.229995 0.242146 0.226804 0.226158 0.216392 0.227552 0.00000 -10.02808 -10.02714 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253 254 255 256 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 -18.77128 -18.76874 -18.76099 -18.75975 -14.05466 -10.02808 -10.02714 -10.00429 -9.97172 -9.93837 -9.93363 -9.93076 -9.92605 -9.92591 -9.92587 -9.92261 -9.92259 -9.91862 -9.91289 -9.90955 -9.89453 -0.98158 -0.96835 -0.96473 -0.93741 -0.86170 -0.77486 -0.76995 -0.73696 -0.72063 -0.68433 -0.67747 -0.66933 -0.64201 -0.60598 -0.59012 -0.57947 -0.54992 -0.54186 -0.52610 -0.49026 -0.48560 -0.46760 -0.45911 -0.45469 -0.44485 -0.43812 -0.42811 -0.41117 -0.40987 -0.40614 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13235 0.85947 0.94468 0.91746 1.17646 1.16926 1.09188 0.38761 0.37030 0.38965 1.13254 0.85915 0.97717 0.85626 1.14337 1.05826 1.16936 0.34907 0.26293 0.40905 1.13254 0.85915 0.97753 0.85644 1.18227 1.15815 1.03022 0.37637 0.35052 0.29044 1.13255 0.85912 0.97954 0.85955 1.30320 1.06594 0.99541 0.41192 0.22259 0.34854 1.15925 0.83100 0.83847 0.71246 1.04487 1.00586 1.05517 0.30166 0.11274 0.29067 1.17430 0.81413 0.71967 0.56995 0.86334 0.85932 0.89934 -0.00544 0.02942 0.09694 1.17430 0.81411 0.72296 0.65300 0.87501 0.90298 0.88293 0.09851 0.19292 0.15714 1.17447 0.81404 0.73968 0.57263 0.86600 0.90376 0.76128 0.03052 0.15538 0.05420 1.17424 0.81415 0.72471 0.65512 0.86802 0.92962 0.89482 0.11842 0.19681 0.15030 1.17422 0.81417 0.72554 0.65150 0.87469 0.90425 0.91762 0.14971 0.14123 0.18528 1.17425 0.81406 0.72256 0.68084 0.88224 0.90902 0.89733 0.12022 0.20792 0.19552 1.17461 0.81403 0.79677 0.26011 0.84669 0.81776 0.79347 0.15319 0.05882 0.14521 1.17461 0.81403 0.79738 0.26127 0.84742 0.80634 0.80259 0.16092 0.07945 0.11779 1.17473 0.81371 0.79361 0.38534 0.90838 0.83631 0.67285 0.05578 0.02446 0.13627 1.17429 0.81397 0.72466 0.62550 0.85902 0.88675 0.89600 0.06830 0.08474 0.13071 1.17424 0.81433 0.72540 0.70403 0.89373 0.88593 0.92787 0.19495 0.15793 0.22947 1.17445 0.81396 0.75038 0.54613 0.76230 0.90910 0.90420 0.27883 0.01348 0.16997 1.17445 0.81398 0.75860 0.39822 0.75945 0.92001 0.88370 0.20241 -0.06338 -0.20241 1.17418 0.81430 0.72059 0.74450 0.92365 0.92454 0.88626 0.22266 0.23373 0.18435 1.17447 0.81407 0.76274 0.47694 0.75643 0.93220 0.90284 0.24481 0.02322 0.09569 1.17443 0.81424 0.75215 0.61506 0.74528 0.92992 0.93406 0.28105 0.12096 0.21470 0.51120 0.21459 0.51283 0.27441 0.51113 0.28306 0.51681 0.21756 0.50830 0.23503 0.50569 0.25345 0.50555 0.25652 0.50828 0.20785 0.51274 0.24704 0.50520 0.24958 0.48235 0.16574 0.51235 0.26482 0.48180 0.17096 0.50897 0.25747 0.50987 0.26834 0.50823 0.25825 0.51260 0.22984 0.50712 0.26441 0.50625 0.24959 0.51297 0.26376 0.51465 0.25798 0.51191 0.27031 0.51444 0.26507 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 O O O O N 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 -0.439097 -0.217165 -0.213616 -0.178371 -0.352155 -0.020967 -0.473879 -0.071959 -0.526206 -0.538213 -0.603967 0.139342 0.138209 0.198567 -0.263941 -0.707887 -0.322795 0.354964 -0.828763 -0.183389 -0.581850 0.274208 0.212760 0.205804 0.265629 0.256670 0.240852 0.237927 0.283875 0.240222 0.245217 0.351916 0.222835 0.347245 0.233564 0.221793 0.233520 0.257562 0.228472 0.244160 0.223268 0.227370 0.217776 0.220491 0.00000 2.09056840e+00 -8.08991568e-01 1.70817789e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3137 -2.0563 4.3418 7.1634 -140.5629 -145.9872 -124.1784 -11.9117 -3.8918 6.7885 -3.6534 -9.0777 12.7311 -11.9117 -3.8918 6.7885 85.1135 -15.3565 -11.3746 50.8606 37.7837 36.0460 8.6598 -8.2610 -9.0446 -35.8232 -10043.7390 -2604.2044 -895.7089 -488.6354 -191.5842 -636.7880 -113.8921 -316.9071 -73.1810 -2310.7741 -1749.6051 -527.4838 126.4694 -99.1049 -48.8265 0 -977.8912639 5.842E-9 1.224E-5 -2.7162234,-6.749042,9.4652653,-8.8560584,-2.8934694,5.0471154 C01 [X(C16H23N1O4)] 2.0905684 -0.8089916 1.7081779 @ -0.000025724 0.000001610 -0.000014632 -0.000008534 -0.000012479 0.000011296 -0.000008965 -0.000003976 0.000002816 -0.000015581 0.000000927 0.000004626 -0.000008022 -0.000016911 0.000001776 -0.000022241 0.000006827 0.000001542 -0.000001858 0.000007457 -0.000001169 -0.000002676 0.000013212 0.000011086 0.000004409 0.000006840 -0.000006590 -0.000000251 -0.000013495 0.000006252 0.000029207 -0.000029102 0.000019247 0.000021474 0.000000313 -0.000003674 0.000017830 -0.000009710 0.000000109 0.000019762 -0.000014006 -0.000021746 0.000004404 0.000050107 0.000041734 0.000000139 -0.000003083 -0.000019885 -0.000022859 -0.000003557 -0.000034158 0.000024903 0.000002990 0.000026121 0.000002864 0.000009774 0.000008021 -0.000011034 -0.000009406 -0.000011894 -0.000002507 0.000004991 0.000005775 0.000003502 -0.000008900 0.000000798 0.000008942 0.000000648 -0.000004802 -0.000001527 -0.000009512 0.000006050 0.000016588 0.000002427 0.000000211 0.000000762 -0.000001752 0.000003536 0.000002680 -0.000003312 0.000004682 0.000001326 -0.000001756 -0.000002810 -0.000006258 -0.000010354 -0.000002781 -0.000006755 0.000022139 -0.000009682 -0.000022490 0.000022253 -0.000013713 0.000003182 -0.000007662 0.000004624 -0.000008863 -0.000000814 -0.000017599 0.000014427 -0.000019534 0.000004035 -0.000001191 0.000001556 -0.000002323 -0.000002489 0.000008439 -0.000003495 -0.000009458 -0.000001050 -0.000001321 -0.000001355 -0.000002342 0.000003536 0.000004215 0.000004281 -0.000001733 -0.000001033 0.000007474 -0.000002224 -0.000004610 0.000002050 -0.000003900 0.000003334 -0.000003001 0.000005034 0.000008165 0.000002412 0.000004714 0.000004165 0.000006989 0.000002511 270.17549999999983 AuxInfo=1/0/N:21,19,16,20,17,7,9,10,11,18,15,6,8,14,12,13,5,1,4,2,3/E:(7,8)(15,16)(20,21)/CRV:1.3,4.3,5.3,10.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:44OO1O1O1NCCCCCCC3C3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s6;s6;s8;s2s5s9;s3s5s10;s4s11;s14;s15;s15;s17;s18;s18;s20;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s5;s15;s1;s16;s16;s16;s17;s19;s19;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000098000 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H23NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.17549999999983 0 1 AuxInfo=1/0/N:21,19,16,20,17,7,9,10,11,18,15,6,8,14,12,13,5,1,4,2,3/E:(7,8)(15,16)(20,21)/CRV:1.3,4.3,5.3,10.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:44OO1O1O1NCCCCCCC3C3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s6;s6;s8;s2s5s9;s3s5s10;s4s11;s14;s15;s15;s17;s18;s18;s20;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s5;s15;s1;s16;s16;s16;s17;s19;s19;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26035.inp" -scrdir="/scratch/" chk=000098000-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000098000 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000298 0.000070 0.073244 0.026074 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.162268e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1647.1909597045 256 596 256 79 79 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 44 44 44 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 0 270.17549999999983 AuxInfo=1/0/N:21,19,16,20,17,7,9,10,11,18,15,6,8,14,12,13,5,1,4,2,3/E:(7,8)(15,16)(20,21)/CRV:1.3,4.3,5.3,10.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:44OO1O1O1NCCCCCCC3C3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s6;s6;s8;s2s5s9;s3s5s10;s4s11;s14;s15;s15;s17;s18;s18;s20;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s5;s15;s1;s16;s16;s16;s17;s19;s19;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.377117 0.000000 5.488750 4.630708 0.000000 3.597691 9.227348 7.377986 0.000000 5.399961 2.317989 2.315780 7.950190 0.000000 2.951083 3.718536 3.729982 5.511591 2.833157 0.000000 2.487182 4.967864 5.003791 4.449580 4.332983 1.546815 0.000000 1.477799 6.265944 5.397090 3.046353 5.287274 2.588846 1.545121 0.000000 4.350939 2.461364 4.206925 6.887427 2.484265 1.546497 2.540185 3.938165 0.000000 3.587578 4.222185 2.459931 5.522188 2.494584 1.547053 2.569631 3.135718 2.528978 0.000000 2.497485 7.499522 6.883438 2.425832 6.732673 3.955560 2.559589 1.549880 5.091708 4.575709 0.000000 5.337600 1.259293 3.651188 8.054205 1.412366 2.567818 3.918448 5.153238 1.522914 2.963887 6.455141 0.000000 4.754461 3.655459 1.258579 6.924246 1.415094 2.571794 3.939187 4.575451 2.950067 1.524090 6.061085 2.540020 0.000000 3.025405 8.801913 7.580788 1.257154 7.799896 5.143098 3.923221 2.555093 6.439139 5.505281 1.533774 7.705186 6.949844 0.000000 3.734146 9.772391 8.832058 2.461506 8.939264 6.237178 5.030101 3.722720 7.484228 6.788017 2.636491 8.755100 8.180149 1.550749 0.000000 4.923143 11.135642 9.734651 2.811826 10.118879 7.521395 6.382435 4.967626 8.852384 7.871466 3.970276 10.069509 9.230258 2.556639 1.544969 0.000000 3.181064 9.295059 8.584703 3.440029 8.560667 5.961389 4.982864 3.740706 7.199716 6.662568 3.121387 8.354873 7.916229 2.493002 1.519021 2.532042 0.000000 3.609752 9.137276 9.079323 4.667396 8.727906 6.148075 5.216814 4.287659 7.189520 7.108807 3.732037 8.339248 8.293129 3.570059 2.611885 3.699596 1.377046 0.000000 4.545139 9.423441 9.921229 5.365155 9.312124 6.636714 5.529723 4.880810 7.452192 7.762731 4.034906 8.720932 9.008679 4.147079 3.185129 4.351309 2.561382 1.518255 0.000000 3.908708 9.034822 9.098620 5.721888 8.689765 6.389059 5.775934 4.963309 7.381074 7.376329 4.809584 8.333801 8.358848 4.735060 3.913988 4.829172 2.446085 1.478502 2.566319 0.000000 4.877989 9.170553 9.806024 6.998652 9.133953 6.984756 6.476150 5.922696 7.758982 8.124458 5.819162 8.637519 8.999172 5.947894 5.129482 6.083910 3.733800 2.535048 3.001481 1.364199 0.000000 2.528805 3.878313 3.903404 5.672568 3.046153 1.107748 2.154014 2.764624 2.177040 2.162421 4.182002 2.854498 2.863042 5.225440 6.128589 7.399846 5.594149 5.683597 6.318930 5.694921 6.232490 0.000000 2.811917 5.012622 5.876254 4.985462 4.864930 2.176262 1.110231 2.173619 2.706110 3.516312 2.743415 4.161431 4.735794 4.208913 5.049628 6.520864 4.877914 4.828881 4.910592 5.370591 5.894574 2.516313 0.000000 3.432860 5.254357 5.229827 4.564915 4.626461 2.186704 1.110571 2.173025 2.815651 2.804617 2.803468 4.214671 4.197631 4.180753 5.431883 6.722429 5.660770 5.984123 6.152143 6.703431 7.429660 3.079625 1.783828 0.000000 2.049519 6.583143 4.904015 2.708817 5.245631 2.885812 2.195978 1.104399 4.325647 2.843799 2.165284 5.381226 4.281313 2.709955 4.088057 5.078307 4.281241 5.064848 5.786866 5.725478 6.782706 3.168344 3.098632 2.512665 0.000000 4.514750 2.605258 5.203864 7.245034 3.339202 2.208329 2.821567 4.232067 1.103543 3.503977 5.205446 2.126386 3.953975 6.617786 7.486466 8.935722 7.097942 6.881743 6.992233 7.017582 7.227612 2.515670 2.528932 3.223896 4.851595 0.000000 4.969699 2.934507 4.557580 7.003854 2.998099 2.190821 2.758999 4.242180 1.110627 2.834726 5.221647 2.137725 3.357040 6.620203 7.769039 9.122593 7.687440 7.746844 7.887333 8.109371 8.536921 3.098012 2.988714 2.576134 4.540801 1.775603 0.000000 4.249872 4.628249 2.909400 5.534289 3.037202 2.193501 2.774595 3.431477 2.855451 1.110695 4.657933 3.413327 2.138145 5.620470 7.024817 8.075908 7.126134 7.644381 8.179173 8.085530 8.876351 3.087038 3.773006 2.549851 3.019183 3.878953 2.713153 0.000000 3.151777 5.191220 2.605229 4.846835 3.327558 2.208811 2.887512 2.868864 3.501026 1.102276 4.326659 3.945939 2.118867 4.978334 6.256392 7.197386 6.136572 6.743523 7.566473 7.007899 7.887070 2.478775 3.902460 3.237202 2.304656 4.370018 3.869444 1.776867 0.000000 2.770498 7.525349 7.520155 3.329267 7.073571 4.241036 2.824974 2.189597 5.189335 5.164973 1.106837 6.602291 6.592310 2.193239 2.674842 4.182070 2.901327 3.113937 3.120474 4.238127 5.092059 4.351212 2.551810 3.201410 3.085074 5.065391 5.382597 5.334311 5.045981 0.000000 3.436064 7.648083 7.069540 2.706747 6.910867 4.219037 2.743526 2.168289 5.188210 4.716074 1.107787 6.603738 6.236854 2.144028 3.352299 4.533671 4.115463 4.715609 4.797815 5.863017 6.822289 4.700212 3.001422 2.526882 2.520951 5.370742 5.079156 4.535412 4.591776 1.791513 0.000000 6.291141 2.505731 2.498221 8.879221 1.028125 3.842875 5.355771 6.270664 3.411732 3.418619 7.737310 2.081450 2.081515 8.765683 9.889864 11.040645 9.457252 9.607493 10.229800 9.473415 9.865728 3.940730 5.860994 5.647868 6.189045 4.162105 3.885974 3.923104 4.142982 8.076633 7.930580 0.000000 4.350651 9.994921 9.471993 3.167010 9.373922 6.581448 5.234034 4.150144 7.675510 7.280174 2.803359 9.039706 8.717577 2.144544 1.109119 2.182696 2.158636 2.751351 2.745231 4.209650 5.245394 6.556150 5.075050 5.533138 4.666371 7.569265 7.876891 7.437616 6.885405 2.532810 3.315504 10.355419 0.000000 0.993297 6.758686 6.382010 3.892090 6.070452 3.547794 2.904812 2.036726 4.768883 4.434428 2.526871 5.828323 5.579416 3.042289 3.366887 4.672290 2.564472 2.714524 3.622478 3.019541 3.957053 3.054996 2.854241 3.870274 2.849691 4.706871 5.409619 5.077591 4.107127 2.407618 3.572363 6.959253 3.862447 0.000000 5.561294 11.586100 10.073148 2.772582 10.526585 7.923444 6.702181 5.335714 9.226296 8.178422 4.207418 10.488950 9.586786 2.789350 2.193751 1.103843 3.491285 4.625746 5.070660 5.850463 7.081748 7.943434 6.902294 6.867708 5.335439 9.366492 9.372535 8.237792 7.523709 4.536672 4.512385 11.468560 2.531509 5.408614 0.000000 5.644852 11.871662 10.664679 3.906097 10.963273 8.340847 7.200777 5.832974 9.632536 8.797011 4.804950 10.854777 10.134869 3.516142 2.189302 1.103725 2.794678 3.689203 4.234527 4.741890 5.895350 8.139601 7.216116 7.599616 6.052495 9.622317 9.949137 9.055746 8.141709 4.813201 5.409956 11.878319 2.528961 5.243766 1.798012 0.000000 4.801123 11.117237 9.321996 2.743826 9.917103 7.482760 6.512609 5.004820 8.907167 7.670359 4.305196 10.013094 8.942688 2.824662 2.192325 1.103449 2.791693 4.090288 5.031995 4.978891 6.304380 7.294672 6.787016 6.914112 4.942654 9.083182 9.239166 7.937094 6.878453 4.684096 4.943099 10.790109 3.103291 4.696852 1.776446 1.794127 0.000000 3.044970 9.324787 8.197906 3.494095 8.390442 5.984827 5.227264 3.878645 7.332358 6.513573 3.623288 8.348081 7.660315 2.859779 2.204742 2.780487 1.100784 2.124152 3.534846 2.598444 3.962499 5.507840 5.286845 5.978901 4.225740 7.332677 7.902533 7.070390 5.852553 3.641302 4.657542 9.229177 3.104710 2.630735 3.802100 3.104919 2.589158 0.000000 4.480782 8.648949 9.612109 5.846717 8.764438 6.158813 5.119841 4.774176 6.787201 7.428459 4.105164 8.044895 8.614076 4.597085 3.944348 5.268563 3.287690 2.178649 1.107057 2.870949 2.981347 5.850077 4.333269 5.764652 5.791772 6.209105 7.233069 7.858645 7.380589 3.063606 4.813396 9.669200 3.499903 3.544436 5.945436 5.269839 5.906167 4.185988 0.000000 5.543634 10.328834 10.939367 6.281255 10.302169 7.678205 6.614799 5.969564 8.452186 8.825590 5.117959 9.685390 10.035847 5.102700 3.949209 4.862551 3.283435 2.167072 1.106195 2.840114 2.953121 7.301923 5.957507 7.246456 6.859015 7.930409 8.914155 9.270894 8.616026 4.215658 5.859120 11.196340 3.472624 4.596618 5.601740 4.496983 5.565465 4.168580 1.775710 0.000000 4.786507 9.734634 10.090925 4.922153 9.556555 6.779925 5.497433 4.812305 7.607904 7.829095 3.672380 8.972616 9.177302 3.716625 2.770745 3.921181 2.724306 2.193940 1.101719 3.512593 4.091631 6.630736 4.940856 5.941484 5.655038 7.217194 7.899699 8.103584 7.633868 2.797122 4.253030 10.518756 2.005377 3.982849 4.442879 3.869465 4.769565 3.814488 1.785776 1.782591 0.000000 3.752288 9.085217 8.698452 5.625016 8.513887 6.382923 5.938579 4.994416 7.499223 7.193789 5.057686 8.329642 8.086314 4.821347 4.118415 4.842596 2.604701 2.190287 3.540566 1.100476 2.120974 5.604512 5.714758 6.909307 5.594263 7.261813 8.286105 7.972597 6.701214 4.705354 6.156735 9.245562 4.667568 3.049182 5.910947 4.825431 4.743721 2.271712 3.893123 3.856506 4.374182 0.000000 5.424307 9.328584 9.992874 7.795570 9.317335 7.420672 7.115003 6.609104 8.154569 8.522627 6.690432 8.870494 9.244950 6.815598 6.052862 6.927890 4.590195 3.519983 4.096306 2.144789 1.094889 6.556624 6.570997 8.128605 7.419605 7.620115 9.020729 9.362912 8.277370 6.027902 7.721408 9.962725 6.264628 4.590284 7.965371 6.728187 7.026906 4.614198 4.024678 3.991759 5.185183 2.451741 0.000000 5.418115 9.342577 10.378847 7.412491 9.525062 7.297955 6.674911 6.271349 7.923512 8.554833 6.007135 8.882599 9.480394 6.268082 5.413471 6.451495 4.187972 2.837674 2.707189 2.160467 1.095821 6.641727 5.946407 7.554506 7.221747 7.279215 8.629359 9.234814 8.423315 5.130035 6.915977 10.285727 5.302463 4.446425 7.372262 6.214887 6.836878 4.652735 2.485257 2.470177 3.792627 3.116202 1.862640 0.000000 C16H23NO4 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 0 270.17549999999983 AuxInfo=1/0/N:21,19,16,20,17,7,9,10,11,18,15,6,8,14,12,13,5,1,4,2,3/E:(7,8)(15,16)(20,21)/CRV:1.3,4.3,5.3,10.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:44OO1O1O1NCCCCCCC3C3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s6;s6;s8;s2s5s9;s3s5s10;s4s11;s14;s15;s15;s17;s18;s18;s20;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s5;s15;s1;s16;s16;s16;s17;s19;s19;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4549534 0.1286008 0.1119662 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= 14878 NPrTT= 75201 LenC2= 12558 LenP2D= 39102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.38D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 246 246 246 246 246 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -977.350395414362 -977.136986808097 0.213408606265 -977.718910770699 -0.581923962601 -977.846577447403 -0.127666676704 -977.861944443492 -0.015366996089 -977.889622749151 -0.027678305659 -977.891070255456 -0.001447506304 -977.891145623420 -0.000075367964 -977.891159328492 -0.000013705072 -977.891182855547 -0.000023527055 -977.891180416012 0.000002439535 -977.891183592287 -0.000003176275 -977.891183571037 0.000000021249 -977.891183611201 -0.000000040163 -977.891183617841 -0.000000006640 -977.891183618103 -0.000000000262 -977.891183618160 -0.000000000057 -977.891183618167 -0.000000000006 -977.891183618 18 9.731106274713e+02 -5.574955397909e+03 1.976762627115e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795770. IVT= 218746 IEndB= 218746 NGot= 939524096 MDV= 398215495 LenX= 398215495 LenY= 398149518 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= 32896 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549589950. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 6.15D+02 1.40D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.61D+02 1.84D+00. 132 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 4.56D-01 6.63D-02. 132 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 1.21D-04 8.88D-04. 75 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 1.19D-08 1.05D-05. 4 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 7.91D-13 9.68D-08. 3 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 3.69D-16 1.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 610 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.072 -2.466 243.260 -5.317 -8.856 157.265 259.142 -2.643 518.164 -11.676 -49.977 287.384 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4086.200S 2017-06-21T18:24:58.000+02:00 -18.77127 -18.76871 -18.76099 -18.75976 -14.05466 -10.02809 -10.02714 -10.00428 -9.97171 -9.93835 -9.93362 -9.93074 -9.92604 -9.92591 -9.92585 -9.92260 -9.92256 -9.91861 -9.91290 -9.90952 -9.89452 -0.98159 -0.96834 -0.96473 -0.93740 -0.86170 -0.77485 -0.76994 -0.73695 -0.72062 -0.68433 -0.67746 -0.66933 -0.64200 -0.60597 -0.59013 -0.57947 -0.54992 -0.54185 -0.52610 -0.49025 -0.48559 -0.46759 -0.45910 -0.45469 -0.44485 -0.43811 -0.42811 -0.41117 -0.40987 -0.40614 -0.40087 -0.39849 -0.39105 -0.38469 -0.37950 -0.37523 -0.36989 -0.36498 -0.35918 -0.34985 -0.34180 -0.34012 -0.33614 -0.32769 -0.32424 -0.32077 -0.31996 -0.31503 -0.30899 -0.30442 -0.28971 -0.28129 -0.25241 -0.23806 -0.23381 -0.22578 -0.21536 -0.20644 -0.09155 -0.07855 -0.06379 -0.02156 0.01314 0.03295 0.04907 0.06438 0.06942 0.08116 0.08551 0.08990 0.09449 0.09689 0.09720 0.10271 0.11098 0.11233 0.11904 0.12272 0.12355 0.13491 0.13643 0.14452 0.14570 0.15298 0.15600 0.15876 0.16609 0.17078 0.17523 0.17750 0.18205 0.18598 0.19061 0.19629 0.20033 0.20562 0.21122 0.21684 0.22480 0.22789 0.23165 0.24023 0.24624 0.25744 0.26264 0.27511 0.27958 0.27991 0.29260 0.29593 0.30033 0.30363 0.30829 0.31175 0.32154 0.32739 0.33861 0.34052 0.34323 0.34940 0.35144 0.35473 0.36343 0.36688 0.38154 0.38552 0.39901 0.40361 0.40754 0.42434 0.42987 0.43469 0.44030 0.44647 0.45506 0.46101 0.46402 0.46914 0.47188 0.48445 0.48987 0.49253 0.50264 0.51367 0.52125 0.52813 0.53471 0.54528 0.55596 0.56905 0.57534 0.58634 0.60661 0.63271 0.65140 0.69136 0.70290 0.71829 0.72878 0.74219 0.75646 0.75921 0.77833 0.78200 0.78940 0.80965 0.84125 0.84440 0.85380 0.86443 0.87544 0.88010 0.88745 0.89781 0.91266 0.92276 0.92822 0.94643 0.95025 0.96775 0.97852 1.00683 1.00860 1.01593 1.03529 1.04391 1.05070 1.06833 1.08095 1.08953 1.10249 1.11164 1.11926 1.13681 1.15199 1.16515 1.17976 1.19036 1.20178 1.22486 1.23338 1.30354 1.31562 1.32547 1.33386 1.34456 1.37520 1.39813 1.46470 1.51748 1.64276 1.65247 1.68529 1.74916 22.34758 22.37587 22.43730 22.46433 22.50406 22.53210 22.57129 22.57530 22.61371 22.63322 22.64226 22.64758 22.66635 22.67308 22.68452 22.74134 31.44636 41.49809 41.53054 41.53858 41.55431 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 O O O O N 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 -0.439098 -0.217168 -0.213628 -0.178412 -0.352231 -0.020872 -0.473831 -0.072199 -0.526058 -0.538103 -0.603863 0.139310 0.138204 0.198631 -0.263931 -0.707782 -0.322788 0.355005 -0.828770 -0.183352 -0.581886 0.274195 0.212750 0.205786 0.265708 0.256641 0.240811 0.237843 0.283839 0.240218 0.245177 0.351932 0.222825 0.347227 0.233549 0.221764 0.233504 0.257539 0.228490 0.244152 0.223269 0.227384 0.217753 0.220464 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 O O O O N C C C C C C C C C C C C C C C C -0.091871 -0.217168 -0.213628 -0.178412 -0.000299 0.253323 -0.055295 0.193510 -0.028606 -0.016421 -0.118468 0.139310 0.138204 0.198631 -0.041106 -0.018966 -0.065250 0.355005 -0.132859 0.044033 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