Gaussian 09 GINC-KIMIK2069 CBGUSER 000203146 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 284.1821999999998 0 1 AuxInfo=1/0/N:22,11,12,20,8,9,16,18,19,14,7,13,15,17,10,21,6,5,3,1,4,2/E:(2,3)(5,6)/CRV:7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:46O1OOO1NNCCCC3CCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s1s6s7;s8;s9;s6;s13;;s13;s3s14s15;s15s16;s2;s19;s2s4s15;s20;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s6;s14;s16;s18;s19;s19;s20;s20;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-516.inp" -scrdir="/scratch/" chk=000203146.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000203146 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 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 18 19 19 19 20 20 20 22 22 22 10 19 21 17 46 21 7 8 9 10 13 35 10 23 24 11 25 26 12 27 28 29 30 31 32 33 34 14 16 17 36 17 18 21 18 37 38 20 39 40 22 41 42 43 44 45 1.2146 1.4736 1.3658 1.349 1.0372 1.2301 1.4917 1.5018 1.5031 1.4139 1.4171 1.0351 1.5325 1.1149 1.1156 1.5264 1.1121 1.115 1.5283 1.1117 1.1136 1.0984 1.097 1.0964 1.0984 1.0965 1.0959 1.4041 1.4191 1.4041 1.087 1.4205 1.4132 1.452 1.3812 1.0955 1.0954 1.5248 1.1026 1.1026 1.5238 1.1095 1.1095 1.0968 1.0968 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 19 17 7 7 8 10 10 13 5 5 5 10 10 23 5 5 5 11 11 25 5 5 5 12 12 27 1 1 6 8 8 8 29 29 30 9 9 9 32 32 33 6 6 14 13 13 17 17 17 18 13 13 18 3 3 14 15 15 16 2 2 2 20 20 39 19 19 19 22 22 41 2 2 4 20 20 20 43 43 44 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 21 46 8 9 9 13 35 35 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 6 7 7 29 30 31 30 31 31 32 33 34 33 34 34 14 16 16 17 36 36 18 21 21 18 37 37 14 15 15 16 38 38 20 39 40 39 40 40 22 41 42 41 42 42 4 15 15 43 44 45 44 45 45 116.4075 112.8622 111.8493 111.1031 111.545 126.6831 116.5283 116.5291 110.6354 111.5991 113.838 107.204 107.5486 105.6532 111.1476 112.4798 107.1184 110.0551 109.1453 106.7057 109.7917 112.6449 108.4346 110.1941 108.9946 106.662 123.1218 121.1382 115.6772 111.5659 112.6072 110.787 107.1924 107.2776 107.136 111.2904 112.2007 110.8992 106.8901 107.6795 107.6547 117.06 122.3526 120.5832 118.7439 122.6446 118.6115 118.1236 119.1963 122.6801 119.7923 119.7453 120.4622 115.669 122.876 121.455 121.3017 118.2888 120.4095 103.0578 107.8096 107.8494 113.8569 113.8562 109.86 110.7241 109.7191 109.7194 110.6179 110.6176 105.3057 120.8553 113.7411 125.4036 111.8836 111.8826 110.9047 107.5309 107.193 107.1925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 19 19 46 46 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 13 13 35 35 10 10 35 35 5 5 23 23 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 16 16 6 6 14 14 13 13 36 36 18 18 21 21 17 17 21 21 17 17 18 18 13 13 37 37 2 2 2 39 39 39 40 40 40 19 19 19 41 41 41 42 42 42 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 19 19 19 21 21 17 17 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 20 39 40 4 15 14 15 10 23 24 10 23 24 11 25 26 11 25 26 12 27 28 12 27 28 1 7 1 7 14 16 14 16 1 6 1 6 1 6 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 17 36 17 36 18 37 18 37 3 15 3 15 3 14 3 14 16 38 16 38 2 4 2 4 15 38 15 38 22 41 42 22 41 42 22 41 42 43 44 45 43 44 45 43 44 45 179.6916 -59.6049 58.9705 -0.0029 179.9971 -179.9963 -0.0407 92.7879 -147.9365 -28.4521 -141.843 -22.5673 96.9171 -64.7691 59.1478 176.0817 170.1058 -65.9773 50.9567 160.5025 -76.2918 41.518 -73.9583 49.2473 167.0572 0.1879 177.3304 174.0988 -8.7587 176.6662 -4.0736 2.7554 -177.9845 -148.6144 34.1816 89.4903 -87.7137 -23.7228 159.0732 -50.5241 70.0642 -169.9717 -175.8091 -55.2208 64.7433 67.4046 -172.0072 -52.0431 -51.1513 68.5725 -170.9988 -175.7867 -56.0629 64.3658 67.4883 -172.7879 -52.3591 179.0317 -0.9019 -0.2423 179.8241 -179.0235 1.1557 0.2112 -179.6096 -179.9203 0.1234 0.016 -179.9403 -179.9259 0.0272 0.0441 179.9972 -0.0617 179.9147 179.9695 -0.0542 179.9704 -0.0296 -0.0611 179.9389 -0.0555 179.9687 179.7641 -0.2118 179.9548 57.573 -57.6635 63.4755 -58.9064 -174.1428 -63.5186 174.0996 58.8631 -60.3742 60.3656 179.995 61.4817 -177.7785 -58.149 177.7696 -61.4906 58.1389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 276 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 12615 LenP2D= 38805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00184 0.00389 0.00426 0.00442 0.00466 0.00537 0.00634 0.01041 0.01393 0.01427 0.01523 0.01740 0.01769 0.01825 0.01914 0.01998 0.02034 0.02085 0.02118 0.02126 0.02161 0.02186 0.03483 0.03739 0.03797 0.04291 0.04509 0.04812 0.04954 0.05070 0.05330 0.05402 0.05447 0.05504 0.05510 0.05546 0.05596 0.05599 0.05651 0.05666 0.06396 0.08062 0.08154 0.09415 0.09596 0.10011 0.11102 0.12009 0.12424 0.12822 0.13475 0.13731 0.14421 0.15698 0.15800 0.15859 0.15984 0.15989 0.16000 0.16006 0.16007 0.16017 0.16060 0.16127 0.16214 0.18405 0.19132 0.19645 0.21833 0.22222 0.22433 0.22732 0.22966 0.23499 0.23912 0.24080 0.24556 0.25018 0.25117 0.25405 0.25781 0.26438 0.27633 0.29152 0.29735 0.29896 0.30029 0.31118 0.32027 0.32091 0.32172 0.32275 0.32344 0.32448 0.32651 0.32687 0.33002 0.33378 0.33420 0.33673 0.33840 0.33874 0.33934 0.34005 0.34038 0.34050 0.34110 0.34139 0.34196 0.34218 0.34519 0.35132 0.35386 0.36280 0.36807 0.38883 0.39976 0.40888 0.41091 0.41793 0.42286 0.44052 0.44497 0.45135 0.48340 0.51414 0.53077 0.57814 0.74953 0.82230 0.95205 RFO step: Lambda=-8.27393418D-08. 1 2 0.00072581 0.00000025 0.00000019 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 2.39215 2.82598 2.61167 2.60844 1.93465 2.42564 2.80962 2.82361 2.83091 2.62122 2.66442 1.96854 2.92446 2.09935 2.08880 2.90922 2.10985 2.08641 2.90833 2.10992 2.09038 2.08656 2.08835 2.08888 2.08752 2.08699 2.08846 2.67510 2.70454 2.66420 2.06891 2.72158 2.68936 2.76547 2.64361 2.06156 2.06718 2.88886 2.08939 2.08922 2.92003 2.08992 2.08991 2.09013 2.09004 2.08645 2.03308 1.87758 1.98019 1.94106 1.97934 2.26444 1.91951 2.09908 1.96477 1.97906 1.91620 1.87352 1.86145 1.86234 1.97037 1.93369 1.87698 1.92162 1.89624 1.86071 1.98039 1.92984 1.86911 1.92114 1.89720 1.86132 2.21265 2.12444 1.94563 1.92888 1.95981 1.92182 1.88453 1.89240 1.87422 1.93265 1.96232 1.91761 1.88650 1.88722 1.87508 2.04940 2.13279 2.10099 2.10081 2.11923 2.06314 2.07099 2.06692 2.14527 2.07613 2.08188 2.12518 2.06141 2.13024 2.09154 2.12592 2.06230 2.09497 1.86508 1.89214 1.89328 1.96095 1.96126 1.88894 1.93978 1.90473 1.90468 1.92280 1.92294 1.86735 2.12116 2.00759 2.15444 1.94381 1.94410 1.93148 1.88163 1.88003 1.88007 3.13131 -1.03452 1.01295 -0.00138 3.14055 -3.14151 0.00086 2.50694 -1.64498 0.43615 -1.52006 0.61120 2.69233 -1.27420 0.89026 2.91748 2.77242 -1.34631 0.68091 2.77144 -1.34343 0.67797 -1.25512 0.91320 2.93460 0.00131 -3.10772 -3.12132 0.05284 -3.13617 0.00523 -0.01522 3.12619 2.87608 -0.29618 0.68623 -2.48603 -1.30453 1.80640 -1.03264 1.07278 -3.12294 3.07947 -1.09830 0.98917 1.04776 -3.13001 -1.04255 -1.01377 1.09854 -3.09732 3.09639 -1.07449 1.01283 1.06366 -3.10722 -1.01990 -3.14109 -0.00298 0.00068 3.13879 3.14159 -0.00006 -0.00020 3.14134 -3.14157 -0.00074 0.00340 -3.13896 3.14112 0.00032 -0.00080 3.14159 0.00017 -3.14155 -3.14108 0.00038 3.14077 -0.00047 -0.00116 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0.00002 0.00006 -0.00001 -0.00005 0.00000 0.00005 0.00001 -0.00001 0.00010 -0.00001 -0.00003 0.00004 -0.00003 0.00005 -0.00006 0.00003 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00009 -0.00003 -0.00028 0.00001 -0.00003 -0.00009 0.00012 0.00006 0.00000 0.00009 -0.00005 -0.00003 -0.00007 0.00019 -0.00001 0.00004 -0.00009 -0.00016 0.00001 0.00026 0.00005 -0.00013 -0.00001 -0.00015 -0.00005 0.00006 -0.00013 0.00007 0.00004 0.00007 0.00000 0.00002 -0.00008 -0.00004 0.00006 0.00011 -0.00008 -0.00001 -0.00003 -0.00005 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00005 -0.00003 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00035 -0.00034 -0.00036 -0.00024 -0.00022 0.00001 0.00009 -0.00001 -0.00004 -0.00007 -0.00026 -0.00029 -0.00032 -0.00014 -0.00012 -0.00008 0.00027 0.00029 0.00033 -0.00008 0.00014 0.00004 -0.00036 -0.00014 -0.00024 0.00001 0.00011 -0.00016 -0.00005 -0.00008 -0.00009 0.00011 0.00009 -0.00011 -0.00020 -0.00010 -0.00020 0.00002 -0.00008 0.00017 0.00027 0.00026 0.00011 0.00020 0.00019 0.00024 0.00033 0.00032 0.00080 0.00090 0.00085 0.00055 0.00065 0.00060 0.00070 0.00080 0.00075 0.00004 -0.00002 0.00005 -0.00001 0.00003 0.00003 0.00002 0.00002 -0.00004 -0.00012 0.00001 -0.00007 0.00004 0.00013 0.00002 0.00010 -0.00006 0.00002 -0.00003 0.00005 -0.00014 -0.00011 -0.00016 -0.00014 -0.00002 -0.00010 -0.00001 -0.00009 0.00000 0.00001 0.00000 0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00010 -0.00009 -0.00010 -0.00008 -0.00007 -0.00008 -0.00012 -0.00011 -0.00012 2.39213 2.82597 2.61166 2.60846 1.93471 2.42563 2.80957 2.82361 2.83096 2.62123 2.66441 1.96864 2.92444 2.09932 2.08884 2.90919 2.10990 2.08635 2.90835 2.10995 2.09037 2.08656 2.08833 2.08888 2.08753 2.08696 2.08846 2.67511 2.70455 2.66421 2.06890 2.72159 2.68937 2.76546 2.64359 2.06156 2.06717 2.88884 2.08940 2.08922 2.92005 2.08992 2.08991 2.09012 2.09003 2.08645 2.03311 1.87767 1.98016 1.94078 1.97935 2.26441 1.91942 2.09921 1.96483 1.97905 1.91629 1.87346 1.86142 1.86226 1.97056 1.93369 1.87703 1.92153 1.89608 1.86073 1.98065 1.92989 1.86898 1.92113 1.89704 1.86128 2.21271 2.12431 1.94570 1.92892 1.95987 1.92182 1.88455 1.89232 1.87418 1.93271 1.96243 1.91753 1.88648 1.88718 1.87503 2.04941 2.13280 2.10097 2.10081 2.11922 2.06315 2.07097 2.06697 2.14525 2.07615 2.08187 2.12517 2.06138 2.13025 2.09156 2.12592 2.06230 2.09496 1.86507 1.89212 1.89328 1.96097 1.96127 1.88894 1.93978 1.90475 1.90469 1.92278 1.92293 1.86733 2.12115 2.00758 2.15445 1.94381 1.94409 1.93148 1.88164 1.88004 1.88007 3.13096 -1.03486 1.01260 -0.00162 3.14033 -3.14150 0.00095 2.50693 -1.64502 0.43609 -1.52033 0.61091 2.69201 -1.27434 0.89014 2.91740 2.77268 -1.34602 0.68124 2.77135 -1.34329 0.67800 -1.25548 0.91306 2.93436 0.00132 -3.10761 -3.12148 0.05278 -3.13625 0.00515 -0.01511 3.12628 2.87597 -0.29638 0.68613 -2.48623 -1.30451 1.80633 -1.03246 1.07305 -3.12268 3.07958 -1.09809 0.98936 1.04799 -3.12968 -1.04223 -1.01297 1.09944 -3.09646 3.09694 -1.07384 1.01344 1.06436 -3.10642 -1.01914 -3.14105 -0.00301 0.00073 3.13878 -3.14156 -0.00004 -0.00017 3.14135 3.14157 -0.00086 0.00341 -3.13902 3.14116 0.00044 -0.00078 -3.14150 0.00011 -3.14153 -3.14112 0.00043 3.14063 -0.00059 -0.00132 3.14064 -0.00025 3.14140 3.14141 -0.00013 3.13801 1.01400 -1.02102 1.06489 -1.05912 -3.09414 -1.07045 3.08872 1.05370 -1.04968 1.05167 -3.14048 1.06378 -3.11805 -1.02702 3.12002 -1.06181 1.02922 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000014 0.003491 0.000726 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.521603e-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 R45 R46 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 18 19 19 19 20 20 20 22 22 22 10 19 21 17 46 21 7 8 9 10 13 35 10 23 24 11 25 26 12 27 28 29 30 31 32 33 34 14 16 17 36 17 18 21 18 37 38 20 39 40 22 41 42 43 44 45 1.2659 1.4954 1.382 1.3803 1.0238 1.2836 1.4868 1.4942 1.4981 1.3871 1.4099 1.0417 1.5476 1.1109 1.1053 1.5395 1.1165 1.1041 1.539 1.1165 1.1062 1.1042 1.1051 1.1054 1.1047 1.1044 1.1052 1.4156 1.4312 1.4098 1.0948 1.4402 1.4231 1.4634 1.3989 1.0909 1.0939 1.5287 1.1057 1.1056 1.5452 1.1059 1.1059 1.106 1.106 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 19 17 7 7 8 10 10 13 5 5 5 10 10 23 5 5 5 11 11 25 5 5 5 12 12 27 1 1 6 8 8 8 29 29 30 9 9 9 32 32 33 6 6 14 13 13 17 17 17 18 13 13 18 3 3 14 15 15 16 2 2 2 20 20 39 19 19 19 22 22 41 2 2 4 20 20 20 43 43 44 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 21 46 8 9 9 13 35 35 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 6 7 7 29 30 31 30 31 31 32 33 34 33 34 34 14 16 16 17 36 36 18 21 21 18 37 37 14 15 15 16 38 38 20 39 40 39 40 40 22 41 42 41 42 42 4 15 15 43 44 45 44 45 45 116.4868 107.5775 113.4568 111.2143 113.4077 129.7431 109.9798 120.2685 112.5729 113.3916 109.7904 107.3445 106.6532 106.704 112.8939 110.7925 107.5433 110.1007 108.6465 106.611 113.468 110.5719 107.0918 110.073 108.7015 106.6459 126.7754 121.7214 111.4766 110.5169 112.2887 110.1124 107.9757 108.4266 107.3847 110.7328 112.4328 109.871 108.0882 108.1295 107.4341 117.4222 122.1998 120.3781 120.3674 121.423 118.2094 118.659 118.4258 122.9152 118.9533 119.2829 121.7638 118.1099 122.0539 119.8362 121.806 118.1612 120.0328 106.8615 108.4117 108.477 112.354 112.3717 108.2285 111.1411 109.1328 109.1303 110.1685 110.1762 106.9911 121.5335 115.0262 123.4403 111.3723 111.3885 110.6658 107.8094 107.718 107.7202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 21 21 21 19 19 46 46 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 13 13 35 35 10 10 35 35 5 5 23 23 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 16 16 6 6 14 14 13 13 36 36 18 18 21 21 17 17 21 21 17 17 18 18 13 13 37 37 2 2 2 39 39 39 40 40 40 19 19 19 41 41 41 42 42 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 19 19 19 21 21 17 17 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 20 39 40 4 15 14 15 10 23 24 10 23 24 11 25 26 11 25 26 12 27 28 12 27 28 1 7 1 7 14 16 14 16 1 6 1 6 1 6 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 17 36 17 36 18 37 18 37 3 15 3 15 3 14 3 14 16 38 16 38 2 4 2 4 15 38 15 38 22 41 42 22 41 42 22 41 42 43 44 45 43 44 45 43 44 179.4109 -59.2739 58.038 -0.079 179.9404 -179.9954 0.0492 143.6373 -94.2505 24.9898 -87.0932 35.019 154.2593 -73.006 51.0081 167.1594 158.8478 -77.1381 39.0132 158.7916 -76.973 38.8447 -71.913 52.3225 168.1401 0.075 -178.0593 -178.8384 3.0273 -179.6895 0.2998 -0.8719 179.1174 164.7871 -16.9698 39.3179 -142.4389 -74.744 103.4992 -59.1657 61.4659 -178.9313 176.4406 -62.9277 56.6751 60.032 -179.3363 -59.7335 -58.0845 62.9416 -177.4634 177.4099 -61.564 58.0311 60.9431 -178.0308 -58.4357 -179.9712 -0.171 0.0392 179.8395 -180.0004 -0.0037 -0.0114 179.9853 180.0013 -0.0424 0.1947 -179.849 179.9727 0.0182 -0.0459 -180.0004 0.0097 -179.9978 -179.9709 0.0217 179.9531 -0.0272 -0.0664 179.9534 -0.013 179.9946 179.9903 -0.0021 179.7949 58.0978 -58.5001 61.0124 -60.6847 -177.2826 -61.3324 176.9705 60.3726 -60.1363 60.2618 -179.9305 60.9548 -178.6472 -58.8395 178.7707 -60.8312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 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4.294555 9.419131 7.103087 9.155982 1.498053 3.353805 2.463051 2.501049 0.000000 1.265869 7.274316 6.142026 7.613652 2.524262 1.387088 1.547555 3.772851 3.266438 0.000000 5.217166 10.108889 7.483620 9.672301 2.528316 4.107900 3.154316 1.539493 3.842474 4.141232 0.000000 5.519462 9.588008 6.731418 8.972463 2.539497 4.043927 3.818286 3.160031 1.539021 4.408171 4.345111 0.000000 3.047192 5.071559 3.695065 5.104871 4.010526 1.409948 3.810739 5.221176 4.547484 2.532338 5.262805 4.975724 0.000000 4.435434 4.866767 2.393061 4.271949 4.586464 2.414601 4.785296 5.639309 5.037026 3.753893 5.571987 5.041918 1.415601 0.000000 5.410575 2.400586 2.467702 2.420646 6.792993 4.251285 6.642596 7.945601 7.177346 5.271325 7.819443 7.293149 2.842152 2.466211 0.000000 2.970171 4.220930 4.231967 4.885861 5.114523 2.487326 4.572027 6.376475 5.603771 3.062831 6.409909 6.192742 1.431181 2.470081 2.465958 0.000000 5.445002 3.717169 1.380327 2.863016 5.993093 3.715663 6.131307 7.038776 6.374438 4.971857 6.897724 6.281146 2.451418 1.409835 1.440200 2.852145 0.000000 4.321209 2.821993 3.742030 3.715055 6.389815 3.744435 5.950652 7.626232 6.815172 4.456589 7.575191 7.221694 2.437982 2.824278 1.423146 1.398938 2.462822 0.000000 8.586753 1.495447 5.168647 2.731270 10.528351 7.931609 10.241218 11.701338 10.845443 8.768870 11.507910 10.933154 6.532713 6.205145 3.770705 5.716360 4.941568 4.317426 0.000000 8.989015 2.428903 6.558206 4.227478 11.355240 8.716646 10.895548 12.576685 11.675960 9.370710 12.411524 11.912777 7.368081 7.284072 4.820326 6.325844 6.142169 4.976358 1.528721 0.000000 6.788367 1.382037 2.871771 1.283595 8.234689 5.713443 8.105463 9.365459 8.576774 6.721762 9.189624 8.594189 4.305003 3.788862 1.463425 3.818338 2.494461 2.535820 2.447428 3.717383 0.000000 10.533963 3.820975 7.692524 5.187770 12.854040 10.221813 12.427895 14.062522 13.156255 10.907609 13.868815 13.328894 8.856531 8.676809 6.214552 7.856149 7.457281 6.492901 2.535470 1.545214 4.970327 0.000000 2.644004 9.361291 8.012203 9.662398 2.180871 3.264415 1.110927 3.080458 2.599644 2.157346 3.996030 4.121591 4.578718 5.640806 7.355642 5.158848 6.948839 6.548996 10.853904 11.414139 8.807220 12.954413 0.000000 2.842745 9.160972 7.613617 9.342382 2.131944 3.008801 1.105346 2.531254 3.379899 2.144096 2.738658 4.654067 4.321425 5.284027 7.093002 5.019659 6.605051 6.380533 10.643561 11.271379 8.540817 12.800191 1.778157 0.000000 5.144702 11.086612 8.725148 10.860552 2.159523 4.644125 2.705603 1.116486 2.918749 4.198537 2.190433 3.809548 6.023481 6.594960 8.818312 7.056188 8.002026 8.370901 12.546241 13.343070 10.260631 14.851127 2.941114 2.591804 0.000000 5.764122 10.712494 7.791333 10.136526 2.108581 4.513293 3.408669 1.104079 2.572129 4.590918 2.162390 2.693910 5.734835 5.935518 8.341699 6.994434 7.304442 8.172275 12.111848 13.073558 9.720545 14.531022 3.918233 3.608152 1.780538 0.000000 4.831147 10.428615 8.218483 10.246144 2.160145 4.311407 2.873614 2.718618 1.116519 3.950934 4.225551 2.189687 5.562010 6.135018 8.228385 6.526689 7.473345 7.782831 11.865487 12.640955 9.634836 14.132651 2.633568 3.671731 2.710073 2.749047 0.000000 3.709035 8.744900 6.822306 8.662720 2.107574 3.018223 2.516219 3.417114 1.106181 2.860426 4.626271 2.164244 4.077099 4.717439 6.615547 4.954489 5.975458 6.148655 10.171350 10.924737 7.999304 12.407989 2.494334 3.595444 3.795492 3.636991 1.782650 0.000000 5.379947 9.458788 6.574872 8.836952 2.791736 3.834806 3.580383 2.186492 4.040539 4.232469 1.104160 4.252298 4.789136 4.853137 7.142643 6.033425 6.116162 7.073489 10.810772 11.802309 8.456025 13.221111 4.561502 3.337107 3.109665 2.505810 4.654524 4.757849 0.000000 4.680930 9.833428 7.619470 9.614476 2.836682 3.954020 2.908887 2.209486 4.294899 3.775311 1.105109 5.060864 5.091278 5.601704 7.649213 6.062278 6.892829 7.257127 11.247704 12.051989 9.026043 13.523511 3.762520 2.166289 2.579839 3.102080 4.668965 4.898667 1.787061 0.000000 6.250000 11.125531 8.366662 10.607978 3.476136 5.211659 4.128041 2.182258 4.648992 5.213133 1.105389 5.029671 6.343894 6.578595 8.838412 7.494764 7.873272 8.638414 12.503245 13.429525 10.180477 14.871519 4.851068 3.619394 2.507210 2.498380 4.866349 5.535784 1.792386 1.781328 0.000000 5.416112 8.696563 5.660753 7.945704 2.799749 3.580407 4.025800 3.572250 2.189199 4.276041 4.454774 1.104668 4.277416 4.119124 6.385305 5.560627 5.295137 6.463986 10.004678 11.051770 7.639080 12.437648 4.533990 4.850025 4.426324 3.193427 3.111772 2.516720 4.099617 5.133253 5.230118 0.000000 6.275165 10.396778 7.270751 9.643231 2.862261 4.742010 4.293443 2.926832 2.210305 5.102814 4.048900 1.104388 5.724676 5.688489 8.050395 7.018330 6.939469 8.049855 11.729048 12.762535 9.340917 14.168311 4.651968 4.942879 3.564163 2.120813 2.571978 3.104461 3.980523 4.936290 4.522709 1.788163 0.000000 6.119180 9.997734 7.251533 9.396020 3.482608 4.818985 4.606557 4.141530 2.178585 5.123753 5.413118 1.105163 5.644468 5.700900 7.794210 6.760440 6.838020 7.728447 11.304952 12.262939 9.036079 13.652720 4.708519 5.526255 4.638029 3.634631 2.511192 2.487562 5.355025 6.114088 6.058519 1.789258 1.781129 0.000000 3.197789 7.161681 4.879747 6.872732 1.994152 1.041706 2.356032 3.134239 2.766979 1.999151 3.383191 3.253662 2.133954 2.611513 4.838262 3.425257 4.017975 4.570622 8.595901 9.491553 6.269866 10.967443 3.300304 2.943875 4.015557 3.601771 3.791493 2.743503 3.024052 3.479428 4.464244 2.773628 3.825920 4.152739 0.000000 4.952314 5.827944 2.590072 4.910115 4.222237 2.654756 4.747494 5.105575 4.655748 4.037708 5.029093 4.414822 2.195122 1.094818 3.448519 3.471192 2.155338 3.918948 7.094624 8.256440 4.648687 9.603023 5.661854 5.240517 6.141673 5.241017 5.767741 4.549060 4.206524 5.252832 5.966175 3.425679 4.921375 5.136653 2.399381 0.000000 2.247145 4.883539 5.322328 5.857239 5.142344 2.726824 4.310681 6.419395 5.646058 2.767888 6.524194 6.474270 2.183064 3.450634 3.461644 1.090933 3.942821 2.180355 6.356890 6.747578 4.713260 8.292770 4.730179 4.711332 6.946710 7.151221 6.441344 4.933327 6.325217 6.052307 7.606186 6.004614 7.322082 7.020164 3.762825 4.365884 0.000000 4.767881 2.462644 4.626017 4.027637 7.275952 4.644617 6.687678 8.534119 7.684584 5.150414 8.486962 8.179743 3.435519 3.918055 2.165969 2.164595 3.447076 1.093903 3.884109 4.237761 2.747360 5.781814 7.188863 7.081625 9.212644 9.135457 8.598730 6.947361 8.043154 8.085100 9.551016 7.467062 9.042817 8.641634 5.542379 5.012620 2.520795 0.000000 9.052945 2.122099 5.153271 2.681783 10.833106 8.258113 10.594268 11.912214 11.256299 9.161554 11.585492 11.300406 6.859913 6.409561 4.080303 6.156753 5.100401 4.783949 1.105660 2.201174 2.713172 2.824373 11.290022 10.916816 12.793775 12.313072 12.305160 10.666450 10.832038 11.323162 12.532956 10.334835 12.023034 11.745277 8.862563 7.227545 6.857854 4.467244 0.000000 9.055643 2.122875 5.139568 2.664770 10.779698 8.257653 10.603396 11.980926 10.965325 9.162854 11.877748 10.928301 6.858854 6.403784 4.076299 6.159608 5.092355 4.786544 1.105569 2.201325 2.705339 2.827151 11.196586 11.094512 12.854702 12.306541 11.991316 10.276626 11.148772 11.708807 12.877266 9.976029 11.736730 11.213124 8.857238 7.220400 6.863670 4.474169 1.791510 0.000000 8.655338 2.639112 6.785779 4.625385 11.200859 8.544782 10.637891 12.378618 11.641714 9.110410 12.130233 11.990988 7.241805 7.285930 4.876122 6.121622 6.241027 4.839273 2.160638 1.105939 3.954668 2.188424 11.165839 10.918685 13.106324 12.951389 12.588358 10.915983 11.563425 11.683911 13.132218 11.163298 12.818651 12.416825 9.364730 8.291525 6.445266 4.013244 2.536760 3.100918 0.000000 8.663001 2.642453 6.777382 4.616497 11.153779 8.548550 10.651416 12.448311 11.366910 9.116285 12.411447 11.647387 7.244855 7.284237 4.876020 6.128954 6.237332 4.846101 2.160599 1.105931 3.951528 2.188515 11.076750 11.099505 13.169596 12.949085 12.288364 10.542590 11.862031 12.059255 13.462538 10.838024 12.556171 11.922249 9.363697 8.288449 6.456259 4.025672 3.100913 2.534933 1.777925 0.000000 10.990519 4.166328 7.769210 5.237063 13.193402 10.561453 12.803928 14.329815 13.584542 11.305872 14.025169 13.722219 9.183470 8.911466 6.485678 8.257050 7.648972 6.884023 2.807055 2.203791 5.180325 1.106048 13.402642 13.111681 15.150770 14.792709 14.590637 12.900927 13.331690 13.675250 14.989627 12.795597 14.505677 14.108102 11.265753 9.792165 8.752168 6.250259 2.644644 3.196214 2.554868 3.115125 0.000000 10.996925 4.169392 7.763385 5.230832 13.154068 10.565295 12.815842 14.391264 13.349368 11.311193 14.271297 13.422433 9.186726 8.911201 6.486666 8.263114 7.647206 6.889517 2.808276 2.203961 5.179192 1.106000 13.328616 13.264017 15.206612 14.791678 14.331995 12.585611 13.593909 13.999793 15.282332 12.512429 14.274115 13.673512 11.265798 9.790788 8.760672 6.258690 3.193859 2.649159 3.115147 2.554409 1.787420 0.000000 10.955670 4.618472 8.660845 6.207318 13.499582 10.858413 12.976033 14.731968 13.803674 11.437623 14.556351 14.063601 9.530463 9.477453 7.013405 8.427956 8.322888 7.114479 3.496779 2.193383 5.868475 1.104102 13.444332 13.330729 15.471355 15.250426 14.743943 13.015024 13.962237 14.154466 15.570231 13.213604 14.932377 14.375891 11.660273 10.446002 8.744329 6.288378 3.835534 3.838233 2.529773 2.530753 1.784846 1.784832 0.000000 7.385607 3.662433 1.023772 1.668311 7.739208 5.629404 8.020045 8.678342 8.042210 6.915268 8.452109 7.692782 4.401898 3.235187 2.466008 4.664491 1.951138 3.877807 4.366040 5.824064 2.303723 6.851220 8.856018 8.476065 9.702735 8.806493 9.153950 7.693526 7.547304 8.535250 9.338532 6.623619 8.263974 8.163000 5.805661 3.584835 5.742218 4.579205 4.289639 4.273529 6.133290 6.123497 6.886298 6.879185 7.858297 0.000000 0.6431863 0.0905877 0.0845808 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= 249 250 250 250 250 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 12575 LenP2D= 38616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.96D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 249 249 249 249 250 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1032.70426833007 -1032.70621957213 -0.001951242057 -1033.03685267153 -0.330633099402 -1033.06267205040 -0.025819378871 -1033.19533373541 -0.132661685003 -1033.19924297382 -0.003909238418 -1033.20014472439 -0.000901750564 -1033.20028334470 -0.000138620311 -1033.20030873818 -0.000025393477 -1033.20008588698 0.000222851199 -1033.20009035050 -0.000004463527 -1033.20008843590 0.000001914605 -1033.20009090294 -0.000002467038 -1033.20009095565 -0.000000052717 -1033.20009095790 -0.000000002248 -1033.20009095805 -0.000000000145 -1033.20009095805 -0.000000000007 -1033.20009096 17 1.028970707634e+03 -5.942814035800e+03 2.115103558656e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237330 IEndB= 237330 NGot= 402653184 MDV= 402504587 LenX= 402504587 LenY= 402432322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03414591e+00 1.02291219e-01 -8.80718025e-02 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 8 8 8 8 7 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 1 -0.026287239 -0.046184842 -0.051954465 0.004773496 -0.006248138 -0.010951847 -0.026921663 0.015051278 0.031910096 -0.024944123 0.032702668 0.057141604 0.013901442 0.008307703 -0.014042015 0.007150811 0.000443275 -0.000439494 -0.000256754 -0.000193936 0.006018574 -0.004500057 0.008023423 0.010366097 -0.007606237 0.002223597 0.003728060 0.014974215 0.041852615 0.044716134 -0.002423934 -0.005129200 0.001809644 0.002549760 0.003577910 0.003011946 0.014196225 0.003480820 -0.001947841 -0.002648569 -0.003705416 -0.004321605 0.001705297 -0.002013496 -0.003566055 0.008165499 -0.008472194 -0.015607072 0.005355130 -0.001792684 -0.004250440 -0.011565852 -0.003977962 -0.001425972 0.004900599 -0.003669783 -0.007261707 0.000233838 -0.001498139 -0.002263377 0.025300106 -0.020050272 -0.038638068 -0.006486135 -0.003859704 -0.003406324 0.000388260 -0.001736027 0.006089830 -0.002516919 0.000514328 0.002335880 0.001550672 0.001276793 -0.004150568 -0.003127974 -0.001945861 -0.005613210 0.002127377 -0.002137598 -0.001473742 0.000291554 -0.004315972 0.002794535 -0.001612975 0.002852616 0.002496810 -0.000892292 -0.001708857 -0.004674205 0.003711650 -0.004407661 0.002394216 -0.004702786 0.000605340 -0.000668608 0.003818122 -0.002556758 0.002604291 0.004319546 0.005010565 0.000019610 0.003029325 -0.006082021 -0.007541615 0.002576919 0.002728966 0.002780683 -0.001055744 0.002604660 0.004214204 0.001112807 0.000725010 0.000616162 -0.004472039 -0.000603857 0.001113627 -0.004506204 -0.000282986 0.000862613 -0.000901217 0.001909541 0.002754231 -0.000761320 0.001529885 0.002985031 -0.000721292 -0.002668658 0.005490588 -0.002672847 0.005534070 -0.000003748 -0.001975945 -0.002949320 -0.003675683 0.017427467 -0.002763723 -0.010376807 0.057141604 0.012660755 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1033.22113848258 -1033.22114813425 -0.000009651671 -1033.22114804708 0.000000087171 -1033.22114815513 -0.000000108055 -1033.22114815958 -0.000000004446 -1033.22114816077 -0.000000001194 -1033.22114816081 -0.000000000035 -1033.22114816085 -0.000000000044 -1033.22114816 8 1.028202817138e+03 -5.911886432058e+03 2.099920954405e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237330 IEndB= 237330 NGot= 402653184 MDV= 402504587 LenX= 402504587 LenY= 402432322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809283 -18.774153 -18.766387 -18.741772 -14.036978 -14.017607 -10.033505 -10.006674 -9.976612 -9.964206 -9.956387 -9.940692 -9.937168 -9.937102 -9.921290 -9.914303 -9.906617 -9.904224 -9.898641 -9.898343 -9.898061 -9.893912 -1.012333 -0.964206 -0.953791 -0.927260 -0.871578 -0.851779 -0.777731 -0.728368 -0.708654 -0.704016 -0.686850 -0.676335 -0.644904 -0.630621 -0.597069 -0.577508 -0.564063 -0.545712 -0.535024 -0.525404 -0.519698 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0.362196 0.363816 0.364297 0.369941 0.380965 0.384594 0.390886 0.393506 0.407667 0.409859 0.418228 0.420352 0.423121 0.435804 0.438085 0.452337 0.459157 0.460809 0.463084 0.469265 0.481098 0.484831 0.506686 0.518805 0.522936 0.527164 0.556590 0.562052 0.568580 0.614725 0.632603 0.637890 0.653865 0.677560 0.686807 0.697465 0.714420 0.734066 0.737048 0.741682 0.755222 0.781546 0.792536 0.816124 0.830368 0.836930 0.842672 0.863340 0.878976 0.880162 0.890565 0.912818 0.915743 0.930589 0.934864 0.947548 0.956049 0.973089 0.973448 0.992373 0.997509 0.998590 1.010092 1.011186 1.038100 1.038325 1.050908 1.063122 1.068528 1.077318 1.081959 1.093312 1.094063 1.098976 1.104092 1.108064 1.109873 1.144926 1.152143 1.170360 1.187541 1.196521 1.229758 1.242537 1.276160 1.312128 1.339874 1.353745 1.376688 1.387411 1.419993 1.477000 1.515395 1.657976 1.709557 1.760850 1.765925 22.273768 22.427587 22.485340 22.493237 22.502732 22.541201 22.563465 22.583592 22.587678 22.608812 22.627578 22.637079 22.642921 22.680777 22.727439 22.781154 31.509676 31.524678 41.510943 41.549976 41.553285 41.556516 29.115453 29.116064 29.117441 29.117350 22.043549 22.049898 15.956175 15.957450 15.956055 15.957067 15.959078 15.956016 15.959032 15.959242 15.952411 15.954306 15.953041 15.957865 15.953960 15.957006 15.957025 15.957821 2.458062 2.537430 2.449220 2.826508 2.016072 1.838345 1.628055 1.516542 1.582857 1.395060 1.548441 1.724510 1.610522 1.585755 1.637013 1.385934 1.521872 1.540086 1.516575 1.566633 1.699550 1.540544 1.542236 1.332152 1.161263 1.069364 1.540958 1.847665 1.283088 1.666144 1.074059 1.202368 1.280208 1.386875 1.590149 1.243033 1.285358 1.414339 1.330278 1.159415 1.948546 1.243876 1.601469 1.392760 1.196496 1.447606 1.301559 1.652746 1.312481 1.193142 1.891117 1.140289 1.642637 1.904751 1.766548 2.058164 2.532137 2.159012 1.683931 1.689039 1.945261 1.955462 1.860762 1.862295 1.992675 2.081889 1.222043 1.257238 1.090686 1.145360 1.213362 1.668458 1.668605 1.141877 1.300014 1.387155 1.208524 1.876236 1.521709 1.319193 1.161776 1.648924 1.232830 1.388291 1.308351 1.187836 1.318089 1.337742 0.862570 1.209116 1.247726 1.470812 1.331214 1.593148 1.731730 1.627124 1.753062 1.278392 1.659930 1.446376 1.585052 1.887852 1.440643 1.814538 1.258328 1.509162 1.403677 1.645888 1.487423 1.489829 1.218660 1.401589 1.324979 1.385389 1.333455 1.735565 1.558259 1.975326 1.675536 1.551434 1.312592 1.573007 1.528351 1.651700 1.580027 1.806443 1.672523 2.141908 1.671959 2.180826 1.847210 2.244257 2.185408 2.247862 1.978085 1.995674 2.001438 1.999133 1.861067 2.249769 2.038941 2.047924 2.418261 1.988488 2.610678 1.922243 2.048400 2.179540 2.444553 1.825041 2.472525 2.233651 2.010772 2.503438 2.168664 2.177431 3.034490 2.186786 2.398050 2.175261 2.569570 2.635973 2.337076 2.586644 2.481943 2.562829 2.510940 2.408984 2.278059 2.499155 2.584038 2.670335 2.709408 2.739828 2.982804 3.051781 2.732549 2.896987 2.734734 2.657051 2.884580 3.024873 2.871762 2.761991 2.939322 2.916779 2.865072 2.780704 2.902323 2.866253 2.916565 2.482883 2.659393 2.719138 2.706773 2.621529 2.570298 2.884115 2.571463 2.575791 2.680775 2.915624 2.657356 2.569897 2.698413 2.983685 2.872759 2.638247 2.739755 2.955928 3.095970 2.870924 2.801212 2.789151 2.776527 2.824912 2.881191 3.322884 3.593203 3.963755 5.086899 5.090655 5.390098 5.105636 57.409871 57.407318 57.408848 57.401899 57.406217 57.410562 57.404406 57.401483 57.399916 57.385325 57.382790 57.385211 57.376398 57.396268 57.399539 57.382682 80.073482 80.070305 105.848683 105.845688 105.840122 105.844428 1.028202817138D+03 PT14614.400S Mon Nov 6 22:33:17 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O N 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 H -0.213947 -0.268112 -0.425798 -0.312240 -0.133390 -0.465270 -0.487418 -0.325100 -0.307973 0.178910 -0.699645 -0.692175 0.562780 -0.638147 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13252 0.85919 0.97329 0.86054 1.27910 1.02534 1.07396 0.40702 0.37398 0.26244 1.13238 0.85929 0.94904 0.90058 0.99639 1.25168 1.17466 0.19244 0.44923 0.36909 1.13229 0.85945 0.94652 0.89891 1.13925 1.25530 1.06542 0.30447 0.50101 0.31417 1.13248 0.85925 0.96239 0.88526 1.26896 1.07308 1.04648 0.45036 0.41906 0.24760 1.15942 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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 -0.247378 -0.274778 -0.416761 -0.344924 -0.179804 -0.449944 -0.476315 -0.316390 -0.327791 0.146709 -0.668007 -0.670658 0.556547 -0.613580 0.066865 -0.377146 0.202625 -0.328733 -0.220942 -0.382408 0.239146 -0.677977 0.244415 0.245970 0.199751 0.209948 0.202908 0.229909 0.224820 0.214236 0.218522 0.222054 0.211561 0.222852 0.363953 0.253948 0.306607 0.264666 0.224906 0.225273 0.217851 0.217738 0.213268 0.213281 0.227127 0.386080 0.00000 9.84161227e-01 2.66072411e-01 3.08416645e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5015 0.6763 0.0784 2.5925 -82.3125 -130.4595 -149.3346 8.2489 13.5090 -2.9691 38.3897 -9.7573 -28.6324 8.2489 13.5090 -2.9691 -51.2008 113.6298 -27.8390 -19.6420 17.0704 -23.2657 -29.1063 42.8945 -9.3057 -9.0616 -12380.0723 -1007.7544 -1681.3853 -537.0057 234.8084 -690.2928 -125.5023 186.2568 -154.6351 -2441.4631 -2691.1808 -431.4751 -49.7266 12.1650 -205.5495 0 -1033.2211482 6.573E-9 1.521E-5 28.5417985,-7.254302,-21.2874965,6.1328842,10.0436214,-2.2074584 C01 [X(C16H24N2O4)] 0.9841612 0.2660724 0.0308417 @ 0.000028769 -0.000002641 0.000008837 -0.000008547 0.000005952 -0.000001534 0.000015451 0.000005219 0.000007106 0.000007791 -0.000008880 -0.000032985 -0.000011546 -0.000036627 -0.000016325 -0.000055418 -0.000001857 -0.000005717 0.000015007 0.000056772 0.000029820 -0.000049188 0.000011207 0.000015543 0.000029424 -0.000004147 -0.000009151 -0.000018953 0.000010860 -0.000000228 0.000019769 0.000016892 -0.000016879 -0.000008621 0.000019277 -0.000003184 0.000018728 -0.000002836 -0.000021449 -0.000003679 0.000011416 0.000016360 -0.000017780 0.000004320 0.000018705 -0.000017845 -0.000003697 0.000004844 0.000018477 -0.000011792 -0.000037388 0.000009753 -0.000012363 -0.000005464 -0.000005746 -0.000007622 -0.000011338 0.000020917 0.000004484 0.000010616 0.000002114 0.000012837 0.000023410 -0.000013665 -0.000002495 0.000005722 -0.000005848 -0.000009557 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AuxInfo=1/0/N:22,11,12,20,8,9,16,18,19,14,7,13,15,17,10,21,6,5,3,1,4,2/E:(2,3)(5,6)/CRV:7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:46O1OOO1NNCCCC3CCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s1s6s7;s8;s9;s6;s13;;s13;s3s14s15;s15s16;s2;s19;s2s4s15;s20;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s6;s14;s16;s18;s19;s19;s20;s20;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000203146 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C16H24N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.1821999999998 0 1 AuxInfo=1/0/N:22,11,12,20,8,9,16,18,19,14,7,13,15,17,10,21,6,5,3,1,4,2/E:(2,3)(5,6)/CRV:7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:46O1OOO1NNCCCC3CCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s1s6s7;s8;s9;s6;s13;;s13;s3s14s15;s15s16;s2;s19;s2s4s15;s20;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s6;s14;s16;s18;s19;s19;s20;s20;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1994.inp" -scrdir="/scratch/" chk=000203146-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000203146 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 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000189 0.000049 0.083412 0.025449 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.079542e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1750.5414960157 268 624 268 83 83 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:22,11,12,20,8,9,16,18,19,14,7,13,15,17,10,21,6,5,3,1,4,2/E:(2,3)(5,6)/CRV:7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:46O1OOO1NNCCCC3CCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s1s6s7;s8;s9;s6;s13;;s13;s3s14s15;s15s16;s2;s19;s2s4s15;s20;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s6;s14;s16;s18;s19;s19;s20;s20;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.102850 0.000000 6.736652 4.249133 0.000000 7.826935 2.326631 2.585793 0.000000 3.694189 9.074718 6.783296 8.848532 0.000000 2.372520 6.460896 4.806801 6.475305 2.656601 0.000000 2.461178 8.751611 7.149296 8.901161 1.486788 2.427090 0.000000 4.887769 10.266013 7.687884 9.895367 1.494187 3.907036 2.492335 0.000000 4.294555 9.419131 7.103087 9.155982 1.498054 3.353805 2.463051 2.501048 0.000000 1.265869 7.274317 6.142027 7.613652 2.524261 1.387089 1.547555 3.772851 3.266438 0.000000 5.217167 10.108890 7.483621 9.672301 2.528317 4.107900 3.154316 1.539494 3.842474 4.141233 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7.931609 10.241218 11.701337 10.845443 8.768870 11.507911 10.933154 6.532713 6.205145 3.770705 5.716359 4.941568 4.317426 0.000000 8.989014 2.428902 6.558206 4.227478 11.355239 8.716646 10.895548 12.576684 11.675960 9.370710 12.411524 11.912777 7.368081 7.284071 4.820327 6.325844 6.142170 4.976358 1.528722 0.000000 6.788367 1.382037 2.871771 1.283595 8.234689 5.713444 8.105463 9.365459 8.576775 6.721763 9.189624 8.594189 4.305004 3.788862 1.463425 3.818338 2.494461 2.535821 2.447428 3.717383 0.000000 10.533963 3.820974 7.692524 5.187770 12.854040 10.221814 12.427896 14.062522 13.156255 10.907609 13.868816 13.328894 8.856531 8.676809 6.214552 7.856149 7.457281 6.492900 2.535470 1.545215 4.970327 0.000000 2.644004 9.361291 8.012204 9.662397 2.180872 3.264415 1.110927 3.080458 2.599644 2.157346 3.996031 4.121591 4.578718 5.640806 7.355643 5.158849 6.948839 6.548996 10.853904 11.414139 8.807220 12.954413 0.000000 2.842745 9.160973 7.613618 9.342382 2.131943 3.008801 1.105346 2.531253 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9.110410 12.130234 11.990988 7.241804 7.285929 4.876122 6.121622 6.241027 4.839273 2.160639 1.105940 3.954668 2.188424 11.165839 10.918685 13.106323 12.951389 12.588358 10.915983 11.563425 11.683911 13.132218 11.163298 12.818651 12.416825 9.364730 8.291525 6.445265 4.013244 2.536761 3.100919 0.000000 8.663002 2.642453 6.777383 4.616497 11.153779 8.548550 10.651416 12.448310 11.366911 9.116285 12.411448 11.647387 7.244855 7.284237 4.876020 6.128954 6.237332 4.846100 2.160599 1.105930 3.951528 2.188515 11.076750 11.099505 13.169596 12.949086 12.288364 10.542591 11.862031 12.059255 13.462539 10.838024 12.556171 11.922249 9.363698 8.288449 6.456259 4.025672 3.100914 2.534934 1.777925 0.000000 10.990519 4.166328 7.769209 5.237063 13.193402 10.561453 12.803928 14.329815 13.584542 11.305872 14.025169 13.722219 9.183469 8.911466 6.485678 8.257049 7.648972 6.884022 2.807055 2.203792 5.180325 1.106047 13.402642 13.111681 15.150769 14.792709 14.590637 12.900926 13.331690 13.675250 14.989627 12.795597 14.505677 14.108102 11.265753 9.792164 8.752167 6.250259 2.644644 3.196215 2.554868 3.115125 0.000000 10.996926 4.169391 7.763386 5.230833 13.154068 10.565296 12.815842 14.391264 13.349368 11.311193 14.271297 13.422433 9.186726 8.911201 6.486667 8.263114 7.647207 6.889516 2.808276 2.203961 5.179192 1.106000 13.328617 13.264017 15.206612 14.791678 14.331996 12.585612 13.593909 13.999794 15.282333 12.512429 14.274115 13.673512 11.265799 9.790788 8.760672 6.258690 3.193859 2.649159 3.115147 2.554409 1.787419 0.000000 10.955670 4.618471 8.660845 6.207318 13.499581 10.858413 12.976033 14.731968 13.803674 11.437623 14.556351 14.063601 9.530462 9.477452 7.013405 8.427956 8.322889 7.114478 3.496778 2.193383 5.868475 1.104101 13.444332 13.330730 15.471355 15.250426 14.743943 13.015024 13.962237 14.154466 15.570231 13.213604 14.932377 14.375891 11.660274 10.446002 8.744329 6.288378 3.835534 3.838233 2.529773 2.530753 1.784846 1.784832 0.000000 7.385607 3.662433 1.023773 1.668310 7.739208 5.629404 8.020045 8.678342 8.042210 6.915269 8.452110 7.692782 4.401898 3.235188 2.466007 4.664491 1.951138 3.877807 4.366039 5.824063 2.303723 6.851219 8.856018 8.476066 9.702735 8.806493 9.153950 7.693526 7.547304 8.535251 9.338533 6.623619 8.263973 8.163000 5.805662 3.584836 5.742218 4.579206 4.289639 4.273528 6.133290 6.123497 6.886298 6.879184 7.858296 0.000000 C16H24N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:22,11,12,20,8,9,16,18,19,14,7,13,15,17,10,21,6,5,3,1,4,2/E:(2,3)(5,6)/CRV:7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:46O1OOO1NNCCCC3CCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s1s6s7;s8;s9;s6;s13;;s13;s3s14s15;s15s16;s2;s19;s2s4s15;s20;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s6;s14;s16;s18;s19;s19;s20;s20;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6431862 0.0905877 0.0845808 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= 16290 NPrTT= 82344 LenC2= 12575 LenP2D= 38616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.96D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 249 250 250 250 250 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1032.73359839284 -1032.88738167975 -0.153783286909 -1032.98928780312 -0.101906123368 -1032.26124297602 0.728044827099 -1033.16334254179 -0.902099565772 -1033.21631935756 -0.052976815771 -1033.22059889306 -0.004279535502 -1033.22112834644 -0.000529453380 -1033.22115864214 -0.000030295699 -1033.22116858869 -0.000009946547 -1033.22117443422 -0.000005845533 -1033.22117921661 -0.000004782391 -1033.22117750370 0.000001712915 -1033.22117941821 -0.000001914516 -1033.22117948438 -0.000000066168 -1033.22117948510 -0.000000000721 -1033.22117948520 -0.000000000097 -1033.22117948520 -0.000000000001 -1033.22117949 18 1.028202599482e+03 -5.911885567776e+03 2.099920292793e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237778 IEndB= 237778 NGot= 402653184 MDV= 402504139 LenX= 402504139 LenY= 402431874 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652452 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 6.30D+02 1.68D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 1.89D+02 2.26D+00. 138 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 8.18D-01 8.81D-02. 138 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 5.09D-04 1.76D-03. 83 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 5.46D-08 1.79D-05. 8 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 4.70D-12 1.35D-07. 2 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 1.30D-15 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 645 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.418 17.425 206.758 2.357 -3.818 134.679 505.923 56.559 453.705 2.425 -19.125 205.688 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5116.600S Mon Nov 6 22:54:46 2017 -18.80928 -18.77416 -18.76639 -18.74178 -14.03699 -14.01762 -10.03351 -10.00668 -9.97662 -9.96422 -9.95639 -9.94070 -9.93717 -9.93710 -9.92129 -9.91432 -9.90663 -9.90422 -9.89866 -9.89834 -9.89806 -9.89391 -1.01233 -0.96421 -0.95380 -0.92726 -0.87159 -0.85179 -0.77774 -0.72837 -0.70866 -0.70402 -0.68685 -0.67634 -0.64491 -0.63062 -0.59707 -0.57751 -0.56407 -0.54571 -0.53503 -0.52541 -0.51970 -0.49412 -0.47483 -0.45968 -0.44495 -0.44328 -0.43909 -0.42524 -0.41813 -0.41010 -0.40326 -0.39800 -0.39437 -0.39335 -0.38549 -0.38394 -0.37170 -0.36347 -0.35794 -0.35316 -0.34618 -0.34297 -0.33706 -0.33529 -0.33128 -0.32963 -0.32736 -0.32184 -0.31546 -0.30662 -0.30125 -0.29907 -0.29558 -0.29532 -0.26576 -0.25885 -0.23557 -0.21534 -0.20657 -0.19725 -0.19063 -0.08555 -0.03329 -0.02850 0.02205 0.04405 0.06083 0.06795 0.07460 0.08405 0.08558 0.09178 0.09753 0.10258 0.10809 0.11087 0.11613 0.11857 0.12707 0.12765 0.13423 0.14255 0.14831 0.15004 0.15318 0.15620 0.16042 0.16470 0.17109 0.17200 0.17431 0.17672 0.17845 0.18104 0.18779 0.19061 0.19388 0.20110 0.20175 0.21639 0.22147 0.22237 0.22522 0.23650 0.24404 0.24666 0.25050 0.25964 0.26487 0.26909 0.27058 0.27542 0.27995 0.28491 0.28684 0.28925 0.29240 0.29815 0.30553 0.30656 0.30904 0.32382 0.32907 0.33030 0.33721 0.34360 0.34919 0.36219 0.36384 0.36430 0.36994 0.38099 0.38457 0.39089 0.39343 0.40761 0.40985 0.41821 0.42031 0.42311 0.43579 0.43808 0.45234 0.45908 0.46081 0.46308 0.46925 0.48113 0.48484 0.50668 0.51881 0.52294 0.52715 0.55656 0.56206 0.56855 0.61474 0.63262 0.63787 0.65385 0.67761 0.68679 0.69747 0.71439 0.73407 0.73702 0.74168 0.75521 0.78160 0.79253 0.81610 0.83035 0.83691 0.84264 0.86334 0.87898 0.88014 0.89056 0.91283 0.91572 0.93059 0.93486 0.94752 0.95605 0.97306 0.97344 0.99236 0.99749 0.99859 1.01008 1.01118 1.03810 1.03832 1.05088 1.06312 1.06852 1.07732 1.08192 1.09331 1.09406 1.09898 1.10402 1.10806 1.10988 1.14492 1.15204 1.17034 1.18754 1.19651 1.22971 1.24249 1.27616 1.31212 1.33982 1.35374 1.37666 1.38740 1.41998 1.47695 1.51537 1.65797 1.70954 1.76084 1.76594 22.27376 22.42758 22.48535 22.49323 22.50272 22.54120 22.56346 22.58357 22.58768 22.60881 22.62757 22.63707 22.64293 22.68077 22.72742 22.78114 31.50966 31.52466 41.51094 41.54998 41.55328 41.55651 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O N 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 H -0.247296 -0.274761 -0.416764 -0.344927 -0.179794 -0.449775 -0.476344 -0.316400 -0.327825 0.146565 -0.667939 -0.670664 0.556258 -0.613624 0.066798 -0.377129 0.202648 -0.328576 -0.220946 -0.382293 0.239111 -0.678022 0.244413 0.245973 0.199739 0.209956 0.202924 0.229933 0.224794 0.214216 0.218499 0.222069 0.211562 0.222848 0.363958 0.254002 0.306699 0.264661 0.224883 0.225256 0.217831 0.217722 0.213272 0.213283 0.227129 0.386077 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O N N C C C C C C C C C C C C C C C C -0.247296 -0.274761 -0.030687 -0.344927 -0.179794 -0.085817 0.014042 0.093295 0.105032 0.146565 -0.010430 -0.014186 0.556258 -0.359623 0.066798 -0.070430 0.202648 -0.063915 0.229192 0.053260 0.239111 -0.024338 0.00000 -1.00681476e+00 8.89699799e-02 1.36923966e-01 3.38417515e+02 1.74250734e+01 2.06758065e+02 2.35682494e+00 -3.81810212e+00 1.34678980e+02 -9.0622 0.0006 0.0006 0.0008 3.0986 6.8073 14.2224 27.0829 36.2055 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.9803 26.4314 36.0888 41.2843 46.7473 56.9144 65.3443 78.4799 89.2019 96.2068 104.3722 135.0899 146.7248 175.6569 192.5313 209.3075 224.3825 230.5319 243.2221 249.8185 271.8369 287.6986 294.3042 317.8397 328.8543 353.1597 400.0848 401.6612 445.7859 456.2254 462.6415 511.7730 516.2851 565.3252 572.6549 576.1511 630.3845 679.8161 684.3057 748.5869 752.9464 756.1906 783.5566 794.0310 798.7421 811.8645 851.5351 861.4737 871.4703 876.9000 877.3755 893.6359 898.0256 934.4957 937.8232 980.9041 989.6937 995.4871 997.4889 1049.8678 1064.6898 1070.3424 1074.1980 1090.1278 1111.6723 1135.6951 1142.2016 1143.1859 1156.7949 1173.3043 1197.1711 1202.8934 1226.4973 1231.0363 1247.2077 1272.8265 1277.9698 1281.3177 1288.9077 1308.8149 1312.8068 1329.2607 1353.0126 1365.4402 1372.0488 1379.6194 1392.3047 1393.1711 1398.0175 1398.5171 1432.4292 1449.3174 1468.6190 1469.8383 1469.9333 1474.9864 1477.8679 1479.6496 1481.1205 1484.1155 1488.7820 1490.3001 1493.7169 1506.7855 1565.5438 1576.8177 1627.3173 1655.7953 2894.4781 2900.3881 2957.4394 2975.0639 2980.7087 2986.4632 2988.3566 2999.5636 3006.7412 3028.0345 3045.3914 3047.8485 3050.5208 3068.0290 3081.5222 3084.8924 3085.4710 3087.6783 3088.4104 3091.7098 3154.3225 3165.5176 3197.8861 3233.4254 3.4008 2.9304 4.0157 3.4536 2.5092 3.6348 2.9313 3.7785 2.4586 2.2850 4.9858 4.3383 4.2829 4.1331 1.9840 1.4750 1.1426 2.5648 4.4491 2.9941 2.8729 4.2240 2.2774 5.4109 2.6958 4.8247 4.6516 3.8349 2.7821 3.0333 5.0900 4.8409 4.3999 4.5783 4.5869 4.8907 7.1631 5.8693 3.5660 2.9975 2.7240 1.1245 4.6307 1.9985 1.2518 2.0916 1.5119 1.2038 1.3908 2.0580 1.4989 1.8728 3.2652 1.2825 2.7007 2.8471 1.9966 1.3063 2.4409 2.9823 2.9096 4.5960 1.9239 2.1597 1.9228 2.1867 1.4605 1.6252 1.8156 2.4883 1.7961 2.0518 1.2652 1.8913 1.3786 1.9575 1.1014 1.1984 1.1865 1.5267 2.2767 1.4016 1.7862 1.3284 1.4056 2.2569 2.1736 1.3564 1.4593 1.2713 4.2818 1.0838 1.0724 1.0779 1.0551 1.0632 1.0628 1.0561 1.0433 1.0777 1.3550 1.0944 1.6865 2.4022 5.8380 3.6945 6.7275 5.2475 1.0715 1.0706 1.0663 1.0690 1.0362 1.0359 1.0361 1.0601 1.0571 1.0903 1.1016 1.0928 1.0900 1.1043 1.0982 1.0983 1.0991 1.1055 1.1004 1.1005 1.0921 1.0902 1.0959 1.0769 0.0002 0.0012 0.0031 0.0035 0.0032 0.0069 0.0074 0.0137 0.0115 0.0125 0.0320 0.0466 0.0543 0.0751 0.0433 0.0381 0.0339 0.0803 0.1551 0.1101 0.1251 0.2060 0.1162 0.3221 0.1718 0.3545 0.4387 0.3645 0.3257 0.3720 0.6419 0.7470 0.6910 0.8621 0.8862 0.9565 1.6771 1.5981 0.9839 0.9897 0.9099 0.3789 1.6751 0.7424 0.4705 0.8123 0.6459 0.5264 0.6223 0.9324 0.6798 0.8812 1.5515 0.6599 1.3995 1.6140 1.1522 0.7627 1.4309 1.9367 1.9433 3.1023 1.3080 1.5122 1.4001 1.6618 1.1227 1.2514 1.4314 2.0182 1.5167 1.7492 1.1214 1.6887 1.2635 1.8685 1.0599 1.1592 1.1613 1.5409 2.3118 1.4592 1.9266 1.4593 1.5590 2.5310 2.4825 1.5512 1.6804 1.4649 5.1764 1.3413 1.3628 1.3721 1.3432 1.3629 1.3677 1.3623 1.3485 1.3986 1.7696 1.4321 2.2170 3.2134 8.4303 5.4122 10.4966 8.4765 5.2893 5.3064 5.4952 5.5746 5.4242 5.4436 5.4513 5.6196 5.6305 5.8898 6.0197 5.9809 5.9761 6.1242 6.1442 6.1579 6.1647 6.2099 6.1838 6.1979 6.4021 6.4362 6.6032 6.6339 0.8394 0.2899 0.2759 1.0216 0.6508 0.7171 1.4645 3.0992 2.6581 0.7109 0.2258 3.4835 2.3767 3.5833 2.6065 0.2547 0.3319 2.0512 0.2163 0.3540 10.0303 1.2028 2.8911 0.4148 1.3597 19.9804 28.7374 11.9328 4.1714 6.1540 9.8831 3.2476 9.4017 3.6243 10.2418 2.0133 0.1176 15.9867 16.3756 0.8623 23.6485 4.6825 2.6903 5.7110 2.9130 1.3830 2.4417 189.4082 2.2406 10.1852 6.6706 9.9940 1.1180 75.1676 47.7615 16.2257 18.9153 1.2012 7.9823 61.2951 139.3578 184.8202 8.0671 7.5445 21.3629 1.2426 4.3025 128.9783 20.0778 2.9222 94.9219 29.3118 0.9083 103.0278 23.4793 422.2436 0.1059 1.8691 21.0808 57.4018 9.8303 5.3594 533.0128 2.4425 30.4252 231.6286 52.0033 29.7008 11.3815 24.3340 83.7575 2.5631 30.0209 3.2270 1.9466 31.2812 3.9847 12.5155 13.3180 27.1751 58.3864 24.1344 71.1012 540.5226 77.3795 191.1404 297.6007 372.7004 25.5555 181.1094 52.5041 367.6851 24.2010 22.6965 18.6665 1.7666 45.9340 12.7483 0.3075 5.4543 11.8270 1.0867 40.4835 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