Gaussian 09 GINC-KIMIK2075 CBGUSER 000118056 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 236.18399999999986 0 1 AuxInfo=1/0/N:19,16,17,18,7,14,15,12,13,8,9,10,11,6,4,5,2,3,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,16.3,18.2/rA:43ONN2CC3C3CCCCC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;s4;;s2s7;s3s7;;s10;s6;s6;s11s12;s11s13;s10;s10;s1;s18;s4;s7;s7;s8;s8;s9;s9;s2;s10;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20334.inp" -scrdir="/scratch/" chk=000118056.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 000118056 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 4 4 4 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 4 18 5 8 27 5 9 5 6 20 12 13 8 9 21 22 23 24 25 26 11 16 17 28 14 15 14 29 15 30 31 32 33 34 35 36 37 38 19 39 40 41 42 43 1.4475 1.4471 1.4163 1.488 1.0209 1.302 1.4729 1.5356 1.5103 1.118 1.4036 1.3992 1.5379 1.5408 1.1041 1.1065 1.1164 1.1094 1.1131 1.113 1.5173 1.5341 1.5341 1.1215 1.4045 1.4022 1.3945 1.0908 1.3973 1.0919 1.0884 1.0882 1.0948 1.0962 1.0955 1.0949 1.0955 1.0961 1.519 1.1073 1.1038 1.0955 1.097 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 8 5 1 1 1 5 5 6 2 2 3 4 4 12 8 8 8 9 9 21 2 2 2 7 7 23 3 3 3 7 7 25 11 11 11 16 16 17 10 10 14 6 6 14 6 6 15 11 11 12 11 11 13 10 10 10 33 33 34 10 10 10 36 36 37 1 1 1 19 19 39 18 18 18 41 41 42 1 2 2 2 3 4 4 4 4 4 4 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 8 27 27 9 5 6 20 6 20 20 3 4 4 12 13 13 9 21 22 21 22 22 7 23 24 23 24 24 7 25 26 25 26 26 16 17 28 17 28 28 14 15 15 14 29 29 15 30 30 12 31 31 13 32 32 33 34 35 34 35 35 36 37 38 37 38 38 19 39 40 39 40 40 41 42 43 42 43 43 115.0961 117.3417 115.5677 115.6922 118.9944 106.9299 107.0622 110.0073 112.1598 110.2478 110.3179 126.8115 115.0123 118.1267 118.9206 121.2544 119.8166 110.1763 110.0786 110.2216 110.4809 109.6701 106.1394 112.8005 106.6937 110.0279 109.5576 110.5353 106.9898 113.056 106.7261 109.0084 110.527 110.521 106.7404 110.5093 110.5237 108.8453 111.385 107.7292 107.7325 121.0356 119.7608 119.2036 119.9716 119.9153 120.1117 120.0382 119.5051 120.4565 120.5051 119.8321 119.6627 120.4645 120.1595 119.376 111.2018 111.0807 111.8781 107.8164 107.4471 107.2062 111.186 111.8768 111.1024 107.4249 107.7945 107.2453 111.2988 100.6353 109.6215 112.1679 112.4524 110.0479 111.5204 112.136 110.8145 107.4255 107.7624 106.9471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 4 4 4 8 8 27 27 5 5 5 27 27 27 9 9 5 5 5 1 1 6 6 20 20 1 1 5 5 20 20 4 4 13 13 4 4 12 12 9 9 9 21 21 21 22 22 22 8 8 8 21 21 21 22 22 22 16 16 17 17 28 28 11 11 11 17 17 17 28 28 28 11 11 11 16 16 16 28 28 28 10 10 15 15 10 10 14 14 6 6 29 29 6 6 30 30 1 1 1 39 39 39 40 40 40 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 18 18 18 18 18 4 4 4 18 18 18 5 5 5 5 8 8 8 8 8 8 5 5 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 5 6 20 19 39 40 3 4 3 4 7 23 24 7 23 24 2 4 7 25 26 2 3 2 3 2 3 12 13 12 13 12 13 14 29 14 29 15 30 15 30 2 23 24 2 23 24 2 23 24 3 25 26 3 25 26 3 25 26 14 15 14 15 14 15 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 12 31 12 31 13 32 13 32 11 31 11 31 11 32 11 32 41 42 43 41 42 43 41 42 43 85.1036 -154.5082 -34.6208 74.1324 -166.8374 -50.9092 9.2568 -173.3707 151.2947 -31.3328 19.1003 -101.2427 143.0349 -122.8909 116.7661 1.0437 -6.3503 176.3497 -24.5114 -146.2356 98.8269 53.899 -128.4861 -63.1746 114.4402 173.4686 -8.9166 -176.9075 4.1508 -59.9132 121.1451 63.4042 -115.5375 -178.7701 1.6606 0.1872 -179.3821 178.737 -1.1451 -0.1953 179.9226 -46.5809 72.1058 -170.2354 -168.668 -49.9813 67.6775 74.5852 -166.728 -49.0692 49.7975 169.3586 -72.7012 171.6464 -68.7925 49.1477 -71.6974 47.8637 165.8039 61.8151 -118.1463 -61.9459 118.0927 179.9284 -0.033 175.2262 55.1433 -64.6204 -61.511 178.4062 58.6425 56.4322 -63.6506 176.5857 -175.4537 64.4329 -55.3945 61.2917 -58.8218 -178.6492 -56.6495 -176.763 63.4096 179.9841 -0.136 -0.0543 179.8256 -179.9917 0.0623 0.0462 -179.8998 -0.0623 -179.9423 179.5062 -0.3739 0.0787 -179.9749 179.9597 -0.0939 164.0917 -75.3824 44.0434 52.207 172.7329 -67.8413 -72.4664 48.0594 167.4852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66174 LenC2= 11663 LenP2D= 36789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.96D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00306 0.00316 0.00321 0.00491 0.00537 0.00553 0.00639 0.00698 0.01081 0.01354 0.01418 0.01493 0.01611 0.02055 0.02058 0.02085 0.02093 0.02103 0.02107 0.02123 0.02454 0.03490 0.03644 0.03822 0.04671 0.04813 0.04870 0.05123 0.05476 0.05480 0.05521 0.05528 0.05549 0.05667 0.05754 0.05766 0.05793 0.06174 0.06470 0.06634 0.07805 0.08132 0.08321 0.08826 0.10986 0.11688 0.11836 0.12743 0.14009 0.15296 0.15948 0.15984 0.15997 0.16000 0.16000 0.16000 0.16000 0.16001 0.16011 0.16024 0.16029 0.16060 0.16163 0.16831 0.18244 0.18757 0.19570 0.19818 0.20932 0.22016 0.22233 0.23043 0.23776 0.24190 0.24983 0.25041 0.25217 0.26586 0.27726 0.28004 0.29014 0.29152 0.29442 0.30312 0.30748 0.31366 0.31491 0.31825 0.31932 0.32232 0.32297 0.32462 0.32709 0.32917 0.32979 0.33261 0.33383 0.33829 0.34040 0.34109 0.34129 0.34178 0.34184 0.34237 0.34261 0.34298 0.34673 0.34764 0.34995 0.35012 0.35388 0.38649 0.41205 0.41548 0.41664 0.43353 0.44331 0.45251 0.45462 0.45771 0.48627 0.64212 RFO step: Lambda=-2.25059624D-07. 1 2 3 0.00183364 0.00000201 0.00000000 0.00000126 0.00000025 0.00000025 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 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 D104 D105 D106 D107 D108 2.78122 2.79544 2.62249 2.77848 1.93052 2.48848 2.81735 2.90839 2.89412 2.09278 2.68029 2.67007 2.92467 2.92992 2.08899 2.09117 2.09827 2.08981 2.08872 2.09872 2.89418 2.93362 2.93349 2.09590 2.68525 2.67606 2.66311 2.07204 2.67352 2.06625 2.07307 2.07444 2.09048 2.08805 2.09005 2.09062 2.09019 2.08792 2.90324 2.08617 2.09765 2.09080 2.08667 2.08586 1.98555 2.11789 2.04323 2.12195 2.02984 1.93133 1.88723 1.94018 1.94219 1.85302 1.91035 2.21535 1.99976 2.06731 2.08010 2.12647 2.07660 1.91936 1.91891 1.90316 1.93352 1.90593 1.88230 1.90177 1.92943 1.91132 1.91595 1.93092 1.87453 1.98668 1.88034 1.89566 1.92217 1.91610 1.85812 1.94812 1.94802 1.87581 1.93262 1.87816 1.87738 2.11656 2.11088 2.05574 2.10228 2.07706 2.10377 2.09710 2.07705 2.10898 2.11482 2.09029 2.07807 2.11981 2.07993 2.08344 1.93172 1.93977 1.93591 1.89195 1.88164 1.88081 1.93123 1.93732 1.93981 1.88136 1.89148 1.88056 1.96918 1.81476 1.91617 1.92898 1.93743 1.89236 1.91831 1.95304 1.92815 1.87755 1.89249 1.89257 1.27458 -2.87736 -0.77998 1.32751 -2.86505 -0.84344 -0.03072 3.06795 3.09406 -0.09045 0.47110 -1.63588 2.58531 -2.65291 1.52329 -0.53870 0.02258 -3.07462 -0.47375 -2.61058 1.66653 0.63879 -2.54182 -1.45991 1.64266 2.74602 -0.43460 3.10648 -0.03001 -1.05215 2.09455 0.99050 -2.14598 -3.14032 0.01428 -0.00369 -3.13228 -3.14017 0.01249 0.00652 -3.12400 -0.86473 1.25051 -2.96692 -2.99825 -0.88301 1.18275 1.22464 -2.94331 -0.87755 0.90302 3.01668 -1.22600 3.02786 -1.14167 0.89883 -1.18466 0.92900 2.96950 1.07553 -2.06966 -1.09762 2.04038 3.13105 -0.01413 3.09991 0.99660 -1.09547 -1.00153 -3.10484 1.08628 1.04581 -1.05751 3.13361 -3.09596 1.09918 -0.99354 1.00543 -1.08262 3.10785 -1.04238 -3.13043 1.06004 -3.14039 0.00145 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-0.00024 -0.00006 0.00005 -0.00001 0.00017 -0.00020 -0.00026 -0.00008 2.78195 2.79566 2.62239 2.77848 1.93053 2.48874 2.81764 2.90831 2.89381 2.09267 2.68030 2.67007 2.92471 2.93007 2.08892 2.09115 2.09832 2.08978 2.08870 2.09874 2.89409 2.93362 2.93367 2.09592 2.68526 2.67609 2.66309 2.07204 2.67348 2.06625 2.07306 2.07441 2.09042 2.08802 2.08997 2.09057 2.09014 2.08789 2.90329 2.08619 2.09755 2.09079 2.08660 2.08582 1.98563 2.11800 2.04320 2.12186 2.02951 1.93153 1.88693 1.94002 1.94211 1.85309 1.91063 2.21540 2.00002 2.06698 2.08001 2.12667 2.07649 1.91910 1.91891 1.90324 1.93346 1.90601 1.88249 1.90173 1.92958 1.91135 1.91582 1.93094 1.87449 1.98662 1.88033 1.89571 1.92235 1.91584 1.85825 1.94858 1.94783 1.87581 1.93249 1.87808 1.87731 2.11674 2.11075 2.05569 2.10240 2.07707 2.10364 2.09712 2.07709 2.10891 2.11477 2.09038 2.07804 2.11988 2.07989 2.08341 1.93163 1.93980 1.93600 1.89195 1.88158 1.88086 1.93124 1.93710 1.93983 1.88146 1.89156 1.88060 1.96929 1.81451 1.91613 1.92898 1.93736 1.89260 1.91816 1.95302 1.92817 1.87760 1.89246 1.89271 1.27305 -2.87907 -0.78163 1.32646 -2.86619 -0.84446 -0.03024 3.06779 3.09472 -0.09043 0.47079 -1.63611 2.58502 -2.65342 1.52287 -0.53919 0.02270 -3.07385 -0.47452 -2.61153 1.66541 0.64033 -2.54086 -1.45808 1.64392 2.74751 -0.43367 3.10595 -0.03089 -1.05268 2.09366 0.99018 -2.14666 -3.14059 0.01401 -0.00362 -3.13220 -3.14000 0.01299 0.00633 -3.12386 -0.86496 1.25036 -2.96718 -2.99824 -0.88291 1.18273 1.22438 -2.94348 -0.87784 0.90386 3.01759 -1.22498 3.02849 -1.14097 0.89964 -1.18379 0.92993 2.97055 1.07432 -2.07143 -1.09886 2.03857 3.13001 -0.01575 3.09960 0.99634 -1.09586 -1.00185 -3.10511 1.08588 1.04528 -1.05798 3.13301 -3.09577 1.09939 -0.99324 1.00526 -1.08277 3.10778 -1.04235 -3.13038 1.06018 -3.14114 0.00091 0.00449 -3.13665 -3.13930 -0.00153 -0.00173 3.13604 -0.00185 3.13929 3.12653 -0.01552 -0.00370 -3.14145 3.12628 -0.01148 3.05242 -1.14591 0.96484 1.02918 3.11403 -1.05840 -1.07152 1.01333 3.12408 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000224 0.000023 0.008062 0.001833 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.649924e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 4 4 4 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 4 18 5 8 27 5 9 5 6 20 12 13 8 9 21 22 23 24 25 26 11 16 17 28 14 15 14 29 15 30 31 32 33 34 35 36 37 38 19 39 40 41 42 43 1.4718 1.4793 1.3878 1.4703 1.0216 1.3168 1.4909 1.5391 1.5315 1.1075 1.4183 1.4129 1.5477 1.5504 1.1054 1.1066 1.1104 1.1059 1.1053 1.1106 1.5315 1.5524 1.5523 1.1091 1.421 1.4161 1.4093 1.0965 1.4148 1.0934 1.097 1.0977 1.1062 1.1049 1.106 1.1063 1.1061 1.1049 1.5363 1.104 1.11 1.1064 1.1042 1.1038 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 5 8 5 1 1 1 5 5 6 2 2 3 4 4 12 8 8 8 9 9 21 2 2 2 7 7 23 3 3 3 7 7 25 11 11 11 16 16 17 10 10 14 6 6 14 6 6 15 11 11 12 11 11 13 10 10 10 33 33 34 10 10 10 36 36 37 1 1 1 19 19 39 18 18 18 41 41 42 1 2 2 2 3 4 4 4 4 4 4 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 8 27 27 9 5 6 20 6 20 20 3 4 4 12 13 13 9 21 22 21 22 22 7 23 24 23 24 24 7 25 26 25 26 26 16 17 28 17 28 28 14 15 15 14 29 29 15 30 30 12 31 31 13 32 32 33 34 35 34 35 35 36 37 38 37 38 38 19 39 40 39 40 40 41 42 43 42 43 43 113.7638 121.3459 117.0683 121.5786 116.3013 110.6573 108.1304 111.1643 111.2792 106.1703 109.4548 126.9301 114.578 118.4483 119.1811 121.838 118.9802 109.9713 109.9454 109.0433 110.7825 109.202 107.848 108.9631 110.5481 109.5103 109.7758 110.6337 107.4027 113.8286 107.7357 108.6135 110.1325 109.7845 106.4622 111.619 111.6135 107.476 110.7308 107.6108 107.566 121.2699 120.9445 117.7853 120.4519 119.0069 120.5369 120.1552 119.0059 120.8358 121.17 119.765 119.0649 121.4561 119.1711 119.3725 110.6796 111.1404 110.9198 108.4009 107.8099 107.7626 110.6513 111.0003 111.1432 107.7939 108.3739 107.7483 112.8257 103.9778 109.7886 110.5222 111.0064 108.4244 109.9111 111.9009 110.4749 107.5759 108.4316 108.4361 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 18 18 4 4 4 8 8 27 27 5 5 5 27 27 27 9 9 5 5 5 1 1 6 6 20 20 1 1 5 5 20 20 4 4 13 13 4 4 12 12 9 9 9 21 21 21 22 22 22 8 8 8 21 21 21 22 22 22 16 16 17 17 28 28 11 11 11 17 17 17 28 28 28 11 11 11 16 16 16 28 28 28 10 10 15 15 10 10 14 14 6 6 29 29 6 6 30 30 1 1 1 39 39 39 40 40 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 18 18 18 18 4 4 4 18 18 18 5 5 5 5 8 8 8 8 8 8 5 5 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 5 6 20 19 39 40 3 4 3 4 7 23 24 7 23 24 2 4 7 25 26 2 3 2 3 2 3 12 13 12 13 12 13 14 29 14 29 15 30 15 30 2 23 24 2 23 24 2 23 24 3 25 26 3 25 26 3 25 26 14 15 14 15 14 15 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 12 31 12 31 13 32 13 32 11 31 11 31 11 32 11 32 41 42 43 41 42 43 41 42 73.0283 -164.8607 -44.6898 76.0608 -164.1554 -48.3257 -1.76 175.7808 177.2766 -5.1826 26.9923 -93.7291 148.1276 -152.0007 87.2779 -30.8654 1.2937 -176.1627 -27.1437 -149.5753 95.4852 36.6002 -145.6354 -83.6467 94.1176 157.3352 -24.9005 177.9879 -1.7192 -60.2837 120.0091 56.7515 -122.9557 -179.9269 0.8181 -0.2113 -179.4664 -179.9185 0.7154 0.3738 -178.9923 -49.5453 71.6487 -169.9918 -171.7869 -50.5929 67.7666 70.1667 -168.6393 -50.2798 51.7393 172.843 -70.2447 173.4834 -65.4129 51.4994 -67.8761 53.2276 170.1399 61.6231 -118.5827 -62.8889 116.9053 179.3959 -0.8098 177.612 57.101 -62.7656 -57.3833 -177.8944 62.2391 59.9202 -60.5908 179.5427 -177.3852 62.9785 -56.9254 57.607 -62.0293 178.0668 -59.7241 -179.3604 60.7357 -179.9312 0.083 0.2683 -179.7175 -179.9043 -0.1226 -0.1031 179.6786 -0.1134 179.8725 179.1301 -0.8839 -0.2186 -179.9998 179.1357 -0.6456 174.9014 -65.6419 55.2847 58.9647 178.4214 -60.652 -61.3822 58.0746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.18399999999986 AuxInfo=1/0/N:19,16,17,18,7,14,15,12,13,8,9,10,11,6,4,5,2,3,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,16.3,18.2/rA:43ONN2CC3C3CCCCC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;s4;;s2s7;s3s7;;s10;s6;s6;s11s12;s11s13;s10;s10;s1;s18;s4;s7;s7;s8;s8;s9;s9;s2;s10;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.828974 0.000000 3.438640 2.431195 0.000000 1.447508 2.490559 2.436802 0.000000 2.397446 1.416291 1.301958 1.535558 0.000000 2.378880 3.048820 3.463620 1.510272 2.527520 0.000000 4.705383 2.520477 2.514223 4.273546 2.774729 5.208103 0.000000 4.182690 1.487991 2.899549 3.859312 2.481102 4.468931 1.537887 0.000000 4.633693 2.871818 1.472917 3.805585 2.392419 4.738416 1.540842 2.524662 0.000000 6.427886 6.616085 7.382163 5.835805 6.577797 4.325875 8.835291 7.761754 8.397369 0.000000 4.957786 5.235626 5.940182 4.318552 5.104180 2.808647 7.476306 6.468113 7.024042 1.517292 0.000000 3.694732 3.662154 3.641594 2.510218 3.072976 1.403577 5.516013 4.859062 4.792135 3.825801 2.430146 0.000000 2.669173 3.769206 4.726988 2.536020 3.624826 1.399183 6.177712 5.217574 5.944670 3.815714 2.430098 2.425016 0.000000 4.798048 4.732252 4.981994 3.796358 4.381363 2.422887 6.686450 5.870222 6.026130 2.544017 1.404461 1.394528 2.795961 0.000000 4.065306 4.817575 5.823488 3.815807 4.786217 2.422328 7.243239 6.171761 6.978293 2.525930 1.402162 2.796570 1.397342 2.420796 0.000000 7.224068 6.812332 7.716520 6.541089 6.969579 5.075927 8.872505 7.732914 8.512590 1.534111 2.507335 4.391318 4.740065 3.098638 3.572557 0.000000 7.240828 7.665660 8.030429 6.529516 7.387535 5.075239 9.763288 8.843966 9.120532 1.534140 2.507577 4.392242 4.739942 3.100064 3.572378 2.534450 0.000000 1.447099 3.735100 3.813417 2.442590 3.136715 3.672841 4.980267 4.832792 4.914988 7.774178 6.304489 4.891235 4.023555 6.077396 5.407478 8.632211 8.476707 0.000000 2.449113 5.003432 4.605491 3.087608 4.137680 4.122136 6.209946 6.173726 5.858571 7.969195 6.555154 5.226419 4.435385 6.339220 5.708170 9.019444 8.425874 1.518957 0.000000 2.110132 3.432145 2.543927 1.118022 2.190025 2.168756 4.766000 4.659699 4.009800 6.294486 4.806551 2.845604 3.240200 4.149483 4.431168 7.107540 6.749709 2.554852 2.689351 0.000000 5.796167 3.458939 3.456916 5.348076 3.828758 6.202272 1.104089 2.179442 2.187170 9.609751 8.314723 6.392140 7.166378 7.489148 8.160907 9.506384 10.557111 6.055537 7.288680 5.826874 0.000000 4.543283 2.904732 2.869887 4.390589 3.062213 5.538047 1.106505 2.183077 2.178608 9.429109 8.012209 6.062035 6.428014 7.306649 7.614889 9.596655 10.355419 4.521151 5.782521 4.814873 1.767077 0.000000 4.928206 2.101137 3.365672 4.396387 3.049312 4.703476 2.181939 1.116379 2.869134 7.473133 6.302471 4.810697 5.463551 5.646037 6.212437 7.239865 8.569577 5.747597 7.017927 5.203008 2.454808 3.094128 0.000000 4.552976 2.139058 3.884305 4.550480 3.332725 5.151338 2.189248 1.109390 3.489529 8.318267 7.068674 5.702947 5.676636 6.644232 6.623712 8.266705 9.505111 5.125811 6.576048 5.424492 2.579596 2.465322 1.789087 0.000000 5.239617 3.862299 2.086206 4.464214 3.213911 5.544786 2.194559 3.491093 1.113131 9.318267 7.926393 5.603283 6.789027 6.879667 7.876087 9.494013 9.943437 5.245239 6.046814 4.434510 2.597518 2.453887 3.904120 4.336203 0.000000 5.356359 3.334425 2.115726 4.347226 2.975877 4.989774 2.194419 2.886908 1.113045 8.200868 6.932410 4.741123 6.232495 5.829586 7.095566 8.153817 8.887529 5.823867 6.712029 4.568212 2.473049 3.095833 2.788697 3.915995 1.786522 0.000000 2.442612 1.020932 3.251541 2.622226 2.072739 3.104858 3.264422 2.138603 3.797317 6.581760 5.221237 4.012792 3.459116 4.983325 4.552349 6.873379 7.717421 3.410566 4.766961 3.668308 4.183052 3.399960 2.818555 2.313848 4.714008 4.341827 0.000000 6.645237 7.051756 8.046157 6.285197 7.119801 4.799726 9.402019 8.240405 9.091433 1.121469 2.158506 4.588649 3.976552 3.450809 2.580262 2.158474 2.158543 7.979114 8.169711 6.805919 10.204471 9.922061 8.020772 8.679232 10.031847 8.982205 6.858959 0.000000 4.093881 3.712339 3.069670 2.704487 2.899072 2.164981 5.099540 4.704560 4.138182 4.701507 3.418459 1.090848 3.413250 2.158936 3.887393 5.104342 5.109755 5.107592 5.433602 2.801388 5.914295 5.713266 4.613024 5.679184 4.863050 3.975080 4.300074 5.560399 0.000000 2.263752 3.899833 5.054567 2.741898 3.868275 2.157533 6.306269 5.346264 6.254221 4.690987 3.421501 3.412203 1.091938 3.887876 2.166036 5.637660 5.637086 3.504067 3.981548 3.473997 7.325388 6.384385 5.766284 5.635335 7.053131 6.700882 3.339003 4.651768 4.311556 0.000000 5.781065 5.456756 5.474898 4.661408 5.074592 3.407701 7.171478 6.438879 6.393140 2.751279 2.162845 2.152103 3.884334 1.088379 3.408462 2.972105 2.976376 7.015511 7.237791 4.903503 7.879981 7.890320 6.070382 7.277833 7.210065 6.022466 5.834531 3.826193 2.480431 4.976241 0.000000 4.669579 5.584919 6.791401 4.685492 5.685167 3.404173 8.074026 6.920007 7.929472 2.728097 2.164089 3.884701 2.151376 3.410807 1.088161 3.809586 3.809740 5.953702 6.226925 5.320261 8.986892 8.389365 6.984652 7.241383 8.838049 8.085550 5.165657 2.307819 4.975515 2.484623 4.313165 0.000000 8.252347 7.874250 8.807748 7.611705 8.062182 6.133228 9.929632 8.764612 9.585542 2.183316 3.465837 5.458514 5.709165 4.131725 4.454432 1.094788 2.808703 9.659059 10.009277 8.162837 10.534855 10.665050 8.235806 9.260828 10.568400 9.195261 7.904688 2.477318 6.156820 6.554646 3.908399 4.502553 0.000000 6.932952 6.284570 7.489897 6.360620 6.652350 4.960688 8.370034 7.121381 8.189127 2.182879 2.730543 4.453609 4.556892 3.362406 3.495717 1.096220 3.492454 8.373411 8.930193 7.073677 8.964454 9.090878 6.605072 7.549490 9.225988 7.858861 6.282706 2.523862 5.197596 5.361722 3.443617 3.678424 1.770497 0.000000 7.367102 6.720715 7.369455 6.495042 6.783604 5.098241 8.567635 7.542540 8.085176 2.192311 2.816915 4.156850 5.062531 2.882561 4.077804 1.095531 2.796684 8.747201 9.135095 6.986299 9.143461 9.368134 6.963802 8.182474 9.032345 7.612308 6.943738 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0.26724 0.51390 0.26319 0.50933 0.25565 -1.4118 1.0798 1.7107 2.4669 -103.2300 -108.4228 -113.0344 -3.1417 -6.1107 -2.2016 4.9991 -0.1937 -4.8053 -3.1417 -6.1107 -2.2016 0.6340 -10.9191 10.1487 -35.4808 8.9735 21.0176 5.1929 0.3440 5.0200 0.6722 -6268.8998 -1858.9996 -853.8921 142.5432 248.2076 167.0690 188.0771 236.4951 189.0963 -1330.4585 -1214.5672 -445.2956 26.8652 80.2282 55.9952 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18399999999986 AuxInfo=1/0/N:19,16,17,18,7,14,15,12,13,8,9,10,11,6,4,5,2,3,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,16.3,18.2/rA:43ONN2CC3C3CCCCC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;s4;;s2s7;s3s7;;s10;s6;s6;s11s12;s11s13;s10;s10;s1;s18;s4;s7;s7;s8;s8;s9;s9;s2;s10;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.764847 0.000000 3.616866 2.419921 0.000000 1.471759 2.464002 2.456357 0.000000 2.476476 1.387762 1.316850 1.539056 0.000000 2.431949 3.220352 3.320333 1.531503 2.534762 0.000000 4.886928 2.456829 2.548395 4.299801 2.778372 5.187180 0.000000 4.206203 1.470307 2.951044 3.852363 2.492102 4.521327 1.547669 0.000000 4.814731 2.820567 1.490878 3.817587 2.386759 4.577367 1.550445 2.537382 0.000000 6.557337 6.983801 7.140550 5.926295 6.630720 4.395096 8.761817 7.903910 8.047551 0.000000 5.069686 5.568403 5.714879 4.394775 5.147159 2.863573 7.415880 6.590717 6.714872 1.531532 0.000000 3.760278 3.949370 3.379906 2.544686 3.093022 1.418349 5.441380 4.989237 4.509770 3.872929 2.465378 0.000000 2.742297 3.927099 4.623837 2.573894 3.641293 1.412942 6.182748 5.240851 5.795494 3.873924 2.469396 2.439276 0.000000 4.883133 5.073002 4.697261 3.847466 4.407681 2.454339 6.590027 6.016474 5.676034 2.573716 1.420972 1.409257 2.817246 0.000000 4.156116 5.056249 5.656355 3.868644 4.807941 2.450779 7.212649 6.225895 6.739689 2.565423 1.416109 2.810907 1.414765 2.429112 0.000000 7.399191 7.261539 7.443389 6.654493 7.042460 5.173911 8.780662 7.927502 8.097546 1.552404 2.550979 4.466636 4.829101 3.156503 3.640532 0.000000 7.376624 8.054630 7.837304 6.654582 7.483552 5.173946 9.731100 9.035608 8.834559 1.552337 2.550839 4.474955 4.818374 3.167192 3.627904 2.554561 0.000000 1.479283 3.383517 3.996715 2.471637 3.095952 3.772225 5.011847 4.623233 5.087021 7.992986 6.496935 4.979378 4.195878 6.207254 5.604418 8.851382 8.727630 0.000000 2.512340 4.710517 4.694380 3.165528 4.077999 4.352782 6.125724 5.961210 5.931661 8.418405 6.957035 5.416952 4.817810 6.618314 6.143871 9.440653 8.905544 1.536331 0.000000 2.137629 3.328738 2.522370 1.107452 2.131780 2.168350 4.722679 4.600788 4.000640 6.371870 4.868290 2.814940 3.300718 4.153590 4.498364 7.182672 6.867689 2.645946 2.802831 0.000000 5.962892 3.412596 3.493694 5.368342 3.834502 6.154776 1.105444 2.187354 2.200492 9.459765 8.191556 6.292560 7.124881 7.347038 8.068927 9.322435 10.459999 6.085250 7.208734 5.792819 0.000000 4.795132 2.781404 2.865732 4.417041 3.032843 5.557001 1.106599 2.176570 2.181064 9.448905 8.033351 5.982440 6.540884 7.235014 7.702946 9.603726 10.377412 4.591035 5.646949 4.721906 1.787855 0.000000 4.845592 2.130898 3.415184 4.346657 3.051637 4.668559 2.188840 1.110355 2.876313 7.484464 6.300909 4.925131 5.315919 5.749891 6.085496 7.311035 8.679256 5.495475 6.818279 5.153793 2.466789 3.089919 0.000000 4.576560 2.114439 3.926747 4.550124 3.339344 5.285805 2.196477 1.105879 3.500088 8.649721 7.355300 5.920920 5.822037 6.922198 6.838349 8.684094 9.854164 4.825697 6.263211 5.341715 2.587239 2.462615 1.786158 0.000000 5.545818 3.810443 2.109119 4.535798 3.233970 5.395550 2.192091 3.498206 1.105303 8.885739 7.561311 5.242265 6.687749 6.426259 7.647913 8.951766 9.551925 5.610330 6.263541 4.480747 2.578656 2.477277 3.892257 4.344049 0.000000 5.410132 3.279638 2.124409 4.292568 2.939085 4.704269 2.191568 2.864824 1.110593 7.626798 6.418667 4.367762 5.887537 5.335434 6.632211 7.490338 8.428055 5.911399 6.776126 4.556209 2.488257 3.095433 2.761610 3.896248 1.775060 0.000000 2.340891 1.021585 3.292195 2.542514 2.063926 3.169133 3.382365 2.185997 3.838666 6.824974 5.428837 4.170388 3.517225 5.189287 4.683138 7.206447 7.966184 3.095983 4.532658 3.547795 4.286928 3.578406 2.736520 2.434209 4.812390 4.267455 0.000000 6.753217 7.362487 7.808395 6.351376 7.144652 4.842485 9.319453 8.326672 8.742403 1.109105 2.143811 4.609167 4.011098 3.454753 2.597554 2.163775 2.163122 8.197954 8.652246 6.877885 10.038934 9.965715 7.930483 8.966987 9.634307 8.381447 7.054944 0.000000 4.142084 3.987110 2.761981 2.723202 2.915954 2.173072 5.002583 4.861915 3.840706 4.753862 3.459227 1.096477 3.429141 2.181398 3.907324 5.182583 5.201903 5.142551 5.507462 2.719381 5.812352 5.546407 4.840032 5.884066 4.425858 3.682436 4.450583 5.586746 0.000000 2.328916 3.964774 5.035716 2.772595 3.889183 2.165691 6.364524 5.329800 6.196001 4.751413 3.460583 3.427125 1.093410 3.910562 2.186994 5.732311 5.710769 3.700676 4.402296 3.553592 7.337428 6.584002 5.545419 5.727102 7.092509 6.431240 3.320886 4.693523 4.326442 0.000000 5.865984 5.826625 5.145505 4.710241 5.099793 3.440978 7.041761 6.616873 5.984384 2.783512 2.184118 2.165998 3.914154 1.097023 3.428837 3.027631 3.046546 7.130191 7.480498 4.888576 7.704210 7.757127 6.256517 7.586980 6.637148 5.496036 6.067917 3.838754 2.499389 5.007412 0.000000 4.767329 5.806289 6.654989 4.746717 5.715147 3.440448 8.064298 6.959859 7.712873 2.761614 2.173898 3.908629 2.174882 3.426345 1.097747 3.872010 3.849570 6.180600 6.724916 5.411682 8.907043 8.530473 6.804638 7.455572 8.652411 7.615888 5.287092 2.326910 5.005036 2.513739 4.340740 0.000000 8.439994 8.345811 8.540290 7.734390 8.148138 6.238611 9.852491 8.984555 9.171923 2.201508 3.511357 5.534532 5.810798 4.186741 4.535699 1.106236 2.787823 9.898806 10.458085 8.245046 10.361445 10.692130 8.329925 9.717413 10.014437 8.529184 8.263734 2.506803 6.233931 6.666139 3.955575 4.584128 0.000000 7.153497 6.771808 7.257266 6.506215 6.756620 5.092275 8.311332 7.336736 7.800602 2.206388 2.796677 4.565002 4.674296 3.451072 3.584382 1.104949 3.523119 8.616726 9.370272 7.179285 8.802713 9.160839 6.654274 8.011247 8.729674 7.186104 6.667567 2.517462 5.312538 5.485288 3.528131 3.752067 1.793422 0.000000 7.506461 7.158797 7.034100 6.573070 6.823736 5.163276 8.422399 7.734780 7.606449 2.204389 2.838354 4.201683 5.120975 2.913830 4.118554 1.106007 2.830533 8.909802 9.468873 7.009707 8.913182 9.286572 7.091143 8.582753 8.384184 6.917692 7.259588 3.095237 4.714086 6.119739 2.441452 4.588213 1.787582 1.786005 0.000000 8.419360 9.046817 8.887772 7.734310 8.533927 6.238451 10.711965 9.979730 9.832127 2.201143 3.511013 5.541915 5.800861 4.195719 4.524302 2.789168 1.106310 9.787133 9.975099 7.971164 11.400312 11.395169 9.558056 10.779637 10.557561 9.367756 8.935980 2.504364 6.251198 6.646138 3.971994 4.563117 2.564775 3.801647 3.165933 0.000000 7.487178 7.996122 7.469363 6.577016 7.299354 5.167073 9.449749 8.912606 8.419705 2.205407 2.841145 4.214491 5.113985 2.929197 4.110001 2.830044 1.106081 8.785842 8.917374 6.677210 10.144569 10.118744 8.549224 9.812620 9.049986 7.964024 8.046559 3.095504 4.739601 6.102247 2.468461 4.571057 3.161675 3.851279 2.656897 1.787519 0.000000 7.111689 8.164495 7.934171 6.504226 7.523762 5.090315 9.960334 9.275206 9.066775 2.206314 2.795177 4.576534 4.653953 3.465584 3.561561 3.523139 1.104882 8.395611 8.422152 6.627240 10.771930 10.506474 9.042596 10.067063 9.757111 8.786195 8.012487 2.517668 5.342145 5.445603 3.553563 3.712359 3.801550 4.381028 3.850526 1.793123 1.785848 0.000000 2.048392 3.830914 4.910002 3.348015 3.894128 4.480236 5.546021 4.978498 5.868123 8.489558 7.041838 5.791429 4.617761 6.930032 5.991540 9.354805 9.314533 1.103954 2.183618 3.690221 6.563716 5.075260 5.859563 4.948660 6.443665 6.684352 3.307781 8.566031 6.069305 3.896754 7.911822 6.404366 10.374772 9.037575 9.516885 10.337256 9.479591 8.964400 0.000000 2.128913 2.962669 3.415712 2.651014 2.702677 4.127104 4.131040 3.978411 4.307592 8.482828 6.959862 5.171090 4.794703 6.493715 6.202710 9.196739 9.251326 1.110028 2.194341 2.783887 5.180062 3.582596 4.957051 4.177464 4.745379 5.237254 2.949846 8.783410 5.136012 4.445351 7.332887 6.874874 10.276536 8.921064 9.149862 10.325171 9.210832 9.015317 1.795960 0.000000 3.457120 5.395962 5.366138 4.152558 4.851816 5.424145 6.543956 6.510684 6.468267 9.524449 8.061139 6.465870 5.895783 7.698690 7.233037 10.537281 10.001448 2.177665 1.106405 3.759640 7.581250 5.899314 7.457881 6.699628 6.678237 7.406115 5.244546 9.747972 6.478259 5.421135 8.539272 7.784494 11.559417 10.447668 10.552792 11.070532 9.999722 9.499610 2.516495 2.542495 0.000000 2.849065 4.780220 4.209664 2.959799 3.859846 4.128809 5.976342 6.002769 5.519176 8.180671 6.720019 4.957992 4.846744 6.195658 6.111562 9.180570 8.540704 2.201174 1.104218 2.240174 7.054522 5.564156 6.807665 6.474853 5.741013 6.331571 4.805570 8.541551 4.887139 4.675020 6.950571 6.822260 10.203877 9.203669 9.097875 9.629641 8.428768 8.076186 3.112804 2.550473 1.783612 0.000000 2.748429 5.325662 5.461678 3.555224 4.734728 4.431646 7.003549 6.674863 6.779406 8.134649 6.751810 5.553745 4.618757 6.600848 5.843691 9.284656 8.559469 2.182895 1.103791 3.265093 8.099771 6.606607 7.452688 6.968196 7.186675 7.539100 4.995182 8.264922 5.817094 4.105840 7.509717 6.295546 10.248556 9.261615 9.413698 9.592877 8.673312 7.972311 2.534521 3.109646 1.792967 1.791244 0.000000 0.5572326 0.1963075 0.1642653 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= 235 235 235 235 235 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 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= 13203 NPrTT= 66174 LenC2= 11637 LenP2D= 36607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.61D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 232 232 232 232 232 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -807.336290104335 -807.440842022893 -0.104551918558 -807.647117646245 -0.206275623352 -807.054830694614 0.592286951631 -807.637596266098 -0.582765571484 -807.714193628419 -0.076597362321 -807.714263289221 -0.000069660802 -807.714408907874 -0.000145618653 -807.714421792558 -0.000012884685 -807.714338197848 0.000083594710 -807.714340769920 -0.000002572071 -807.714339195609 0.000001574311 -807.714341382484 -0.000002186875 -807.714341453080 -0.000000070596 -807.714341454820 -0.000000001739 -807.714341454960 -0.000000000141 -807.714341455002 -0.000000000042 -807.714341455 17 8.041353443729e+02 -4.773423616827e+03 1.714647102853e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191424 IEndB= 191424 NGot= 402653184 MDV= 402535283 LenX= 402535283 LenY= 402478198 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. -5.55451783e-01 4.24819984e-01 6.73050123e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 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 0.010546344 0.002198335 0.012341280 -0.018803662 -0.007623596 -0.005439474 -0.003465758 -0.005805750 -0.011821701 -0.003095080 0.003675463 -0.001582410 0.009034990 0.002042037 0.006076068 -0.005281011 -0.001604156 -0.003447807 -0.006058948 0.001033250 -0.000077703 0.012277704 0.010387146 -0.000016402 -0.004111153 0.000873633 -0.004965938 0.003259154 -0.001925977 0.006179412 0.012313082 -0.000662095 0.005800966 -0.002638976 0.001446895 -0.005585610 -0.004403568 -0.004125925 0.009599782 0.001919199 0.002139772 -0.004743004 0.000938020 -0.000004512 0.001598811 0.002441271 0.004219543 0.002093537 0.003577337 -0.003774562 -0.000944561 -0.002307565 0.001865263 0.012389864 0.000103379 -0.007156770 -0.003047718 -0.000786900 0.010167456 0.000456418 0.000824738 0.002034601 0.000200140 0.001447397 -0.002469461 0.000554604 -0.005194905 -0.000878706 0.002027552 0.001814058 -0.002045222 -0.001783645 0.003334389 0.003447755 0.001247446 -0.001178301 -0.000723538 0.001288697 0.006405911 -0.004036479 0.000663779 -0.004536579 0.001616314 -0.005977343 -0.003093786 0.000465682 -0.002531608 -0.001447715 -0.000394300 -0.000423722 0.002128269 0.001913709 -0.004728859 0.004593319 -0.000889092 0.003885119 0.007742865 0.000787613 -0.000154050 -0.002425936 0.003188589 0.004390655 -0.002583883 0.001050266 -0.006345451 0.007642161 0.001117562 -0.000025266 -0.002888805 0.002640605 -0.005668634 -0.001370944 -0.005730441 0.001192129 -0.007083131 -0.004642579 -0.002661658 -0.005593365 -0.000890764 -0.000193252 -0.005819026 -0.003257827 0.001697353 -0.001039005 0.000307484 -0.005217362 0.002864416 0.000022778 0.003699566 0.018803662 0.004847715 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -807.726982891247 -807.727285575362 -0.000302684115 -807.727284268975 0.000001306387 -807.727286863094 -0.000002594119 -807.727334264514 -0.000047401420 -807.727335950397 -0.000001685883 -807.727334873412 0.000001076985 -807.727336299879 -0.000001426466 -807.727336352491 -0.000000052612 -807.727336353224 -0.000000000733 -807.727336353315 -0.000000000092 -807.727336353361 -0.000000000045 -807.727336353 12 8.035098191491e+02 -4.748672618141e+03 1.702611641572e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191424 IEndB= 191424 NGot= 402653184 MDV= 402535283 LenX= 402535283 LenY= 402478198 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.765281 -14.007518 -13.958392 -9.954038 -9.951233 -9.943452 -9.935689 -9.910502 -9.902352 -9.900510 -9.898989 -9.898174 -9.890029 -9.889856 -9.888664 -9.888407 -9.887046 -9.876818 -9.876352 -0.934907 -0.871465 -0.785003 -0.768826 -0.726503 -0.709725 -0.686140 -0.662646 -0.656750 -0.615285 -0.606075 -0.604585 -0.568144 -0.551411 -0.530126 -0.525655 -0.491689 -0.487457 -0.461766 -0.447351 -0.443439 -0.417601 -0.413987 -0.402817 -0.395143 -0.387156 -0.377592 -0.372842 -0.372306 -0.365714 -0.360042 -0.356576 -0.355945 -0.347300 -0.335804 -0.332202 -0.330776 -0.318375 -0.309602 -0.304710 -0.299706 -0.294950 -0.285469 -0.275899 -0.273001 -0.264713 -0.259196 -0.217430 -0.209685 -0.200448 -0.182751 -0.175760 -0.025474 -0.023826 0.000142 0.058945 0.078927 0.087801 0.093316 0.099157 0.100042 0.109044 0.110485 0.115072 0.118812 0.119661 0.123867 0.129282 0.135416 0.141914 0.151049 0.156228 0.156926 0.161493 0.162750 0.167621 0.171105 0.178372 0.179941 0.186223 0.187953 0.195058 0.195916 0.199257 0.201653 0.204596 0.214876 0.215619 0.224798 0.225709 0.229796 0.232096 0.236676 0.248527 0.257485 0.260985 0.265834 0.280924 0.281435 0.282205 0.288561 0.290865 0.297065 0.301005 0.306713 0.315464 0.320173 0.325495 0.329747 0.338620 0.342448 0.348028 0.360975 0.369414 0.374595 0.382590 0.392214 0.395845 0.400587 0.411410 0.413621 0.418695 0.423691 0.426555 0.429784 0.442159 0.445636 0.453801 0.464079 0.466284 0.469331 0.479997 0.494776 0.499945 0.530027 0.532570 0.546337 0.555558 0.582254 0.590734 0.595351 0.617443 0.640052 0.646381 0.662835 0.666730 0.684700 0.705646 0.715408 0.751061 0.783713 0.789425 0.802784 0.839908 0.853626 0.863647 0.889233 0.894660 0.917196 0.920894 0.928020 0.945928 0.953935 0.958663 0.968299 0.979771 0.997035 1.007091 1.011022 1.026739 1.041542 1.060674 1.077494 1.091715 1.092310 1.096768 1.102745 1.106085 1.117702 1.124730 1.125925 1.136268 1.155871 1.160837 1.172250 1.202405 1.215159 1.239836 1.250141 1.279727 1.303683 1.321509 1.344429 1.380922 1.412261 1.419945 1.497958 1.536428 1.576747 1.765752 22.346908 22.494021 22.508934 22.535524 22.563468 22.594287 22.597359 22.612959 22.628030 22.631192 22.643999 22.660797 22.687711 22.697054 22.755128 22.811490 31.514488 31.607769 41.559752 29.117873 22.045833 22.047015 15.955660 15.957134 15.959596 15.959339 15.958435 15.954441 15.958918 15.957747 15.955408 15.954518 15.954460 15.954068 15.954434 15.956925 15.957195 15.957228 2.408315 1.859322 1.971274 1.483722 1.459736 1.460744 1.508903 1.567978 1.608602 1.624305 1.348518 1.561590 1.534617 1.452555 1.464686 1.481325 1.349041 1.428986 1.229272 1.104483 1.396836 1.173997 1.092767 1.435702 1.218253 1.288695 1.258196 1.155282 1.085397 1.224639 1.133725 1.180385 1.127543 1.372509 1.238634 1.237653 0.994271 1.279663 1.299109 1.151459 1.230158 1.267065 1.202604 1.391154 1.322530 1.448339 1.884880 1.880324 1.447554 1.306244 1.859418 1.745728 1.513693 1.382107 1.852609 1.765653 1.486697 1.202326 1.279245 1.193224 1.312488 1.474654 1.082138 1.140597 0.980525 1.087913 1.086699 1.684770 1.157392 1.208559 1.110830 0.941281 1.012325 1.520866 1.326096 1.213153 1.340004 1.335746 1.296379 1.318581 1.234684 1.031529 1.099531 1.390288 1.201889 1.463318 1.359729 1.341629 1.295101 1.346490 1.444361 1.312638 1.273485 1.536020 1.244921 1.442764 1.456303 1.441653 1.413106 1.367832 1.456075 1.482563 1.627756 1.471003 1.369129 1.494031 1.723106 1.979985 1.391809 1.224685 1.707467 1.827840 1.716816 1.877387 1.563436 1.609727 2.094869 2.001670 1.705694 2.262303 2.077107 1.940064 2.405348 1.981228 2.016339 2.101607 2.480715 1.996787 2.315697 2.007991 1.939619 2.141853 2.287572 1.804324 1.906018 2.503402 2.061491 2.054840 2.315693 2.143054 2.261910 1.807568 2.334162 3.209547 2.296710 2.357547 1.927884 2.140734 2.243804 2.205971 2.218308 2.503180 2.412395 2.760781 2.853036 2.817299 2.971923 2.859771 2.852575 2.712060 2.831000 2.892604 2.985776 3.143261 2.923886 2.886403 2.909648 2.763105 2.826198 2.898547 2.687944 2.915094 2.724028 2.779883 2.688702 2.644668 2.648561 2.721869 2.636234 2.855290 2.793354 2.570227 2.752182 2.705385 2.764680 2.753096 2.871049 2.571120 2.651428 2.832339 2.906773 2.970375 2.926234 2.889808 2.880519 2.928771 3.244005 3.435256 4.069667 5.242577 57.409337 57.410996 57.405263 57.414156 57.406528 57.400627 57.406254 57.402139 57.380794 57.397206 57.379165 57.397694 57.388490 57.384617 57.399076 57.383992 80.072503 80.067467 105.843746 8.035098191491D+02 PT4623.400S Tue Oct 3 15:09:09 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 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 -0.315967 -0.359954 -0.062070 -0.228406 0.155794 0.418588 -0.407232 -0.398962 -0.483491 -0.234455 0.571189 -0.430339 -0.423801 -0.406354 -0.475964 -0.709435 -0.709394 -0.261444 -0.680386 0.221645 0.208544 0.214980 0.219900 0.216377 0.224779 0.210121 0.309263 0.204221 0.253763 0.279185 0.232564 0.236831 0.213799 0.230468 0.213014 0.213661 0.213084 0.230555 0.210150 0.206127 0.221115 0.222918 0.235021 0.00000 -9.94345 -9.93569 -9.91050 -9.90235 -9.90051 -9.89899 -9.89817 -9.89003 -9.88986 -9.88866 -9.88841 -9.88705 -9.87682 -9.87635 -0.93491 -0.87147 -0.78500 -0.76883 -0.72650 -0.70972 -0.68614 -0.66265 -0.65675 -0.61529 -0.60608 -0.60459 -0.56814 -0.55141 -0.53013 -0.52566 -0.49169 -0.48746 -0.46177 -0.44735 -0.44344 -0.41760 -0.41399 -0.40282 -0.39514 -0.38716 -0.37759 -0.37284 -0.37231 -0.36571 -0.36004 -0.35658 -0.35595 -0.34730 -0.33580 -0.33220 -0.33078 -0.31837 -0.30960 -0.30471 -0.29971 -0.29495 -0.28547 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76528 -14.00752 -13.95839 -9.95404 -9.95123 -9.94345 -9.93569 -9.91050 -9.90235 -9.90051 -9.89899 -9.89817 -9.89003 -9.88986 -9.88866 -9.88841 -9.88705 -9.87682 -9.87635 -0.93491 -0.87147 -0.78500 -0.76883 -0.72650 -0.70972 -0.68614 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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 H 1S 2S 21 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|21 H 1S|2S|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 1.13238 0.85938 0.93977 0.93122 1.08232 1.26041 1.06698 0.29828 0.43826 0.31026 1.15907 0.83125 0.81422 0.71298 1.14685 0.99276 0.98820 0.41500 0.14307 0.17906 1.15977 0.83033 0.87932 0.75324 0.91383 0.98047 1.01906 0.23480 0.15669 0.15689 1.17440 0.81384 0.73469 0.68819 0.90650 0.89056 0.77068 0.06066 0.12511 0.06813 1.17444 0.81408 0.77214 0.31946 0.81577 0.86122 0.86232 0.14168 -0.00161 0.08005 1.17439 0.81390 0.75346 0.42869 0.87826 0.79401 0.91395 -0.15177 0.17126 -0.15998 1.17427 0.81430 0.72380 0.61555 0.88137 0.92147 0.86342 0.14852 0.20661 0.05907 1.17432 0.81431 0.73127 0.61414 0.89254 0.81183 0.92718 0.14472 0.09469 0.16142 1.17432 0.81425 0.73126 0.64194 0.90296 0.83364 0.89814 0.19511 0.14223 0.15337 1.17433 0.81409 0.72217 0.61046 0.86057 0.85471 0.90190 0.09671 0.04538 0.15561 1.17443 0.81396 0.75640 0.40679 0.89956 0.77063 0.90211 -0.15350 0.15030 -0.27384 1.17437 0.81398 0.74861 0.57722 0.92828 0.77218 0.91741 0.09501 0.21751 0.17084 1.17438 0.81399 0.74917 0.56452 0.91316 0.77505 0.92614 0.04769 0.24094 0.21083 1.17437 0.81399 0.74853 0.55418 0.91762 0.78379 0.91614 0.06795 0.25442 0.17315 1.17439 0.81401 0.74921 0.56322 0.91996 0.78198 0.90947 0.16001 0.24444 0.14631 1.17428 0.81433 0.72657 0.68986 0.91635 0.86418 0.91612 0.21902 0.13942 0.23528 1.17428 0.81433 0.72660 0.68953 0.90590 0.90189 0.88892 0.20318 0.20638 0.18287 1.17443 0.81416 0.74818 0.59434 0.74344 0.87901 0.95286 0.08853 0.08314 0.17914 1.17424 0.81439 0.72768 0.67283 0.92359 0.87108 0.91918 0.21767 0.13128 0.21443 0.51104 0.25920 0.51235 0.28312 0.51269 0.26845 0.51396 0.26855 0.51569 0.26810 0.51591 0.25706 0.51188 0.28012 0.48841 0.18623 0.51817 0.27525 0.51246 0.22089 0.51303 0.21279 0.51730 0.25710 0.51695 0.25524 0.51117 0.27946 0.51099 0.26296 0.51153 0.27728 0.51116 0.27997 0.51137 0.27751 0.51090 0.26170 0.51723 0.26790 0.51452 0.28057 0.50738 0.27886 0.51068 0.26491 0.50841 0.26097 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 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 -0.319237 -0.382440 -0.084389 -0.232742 0.160455 0.383817 -0.408389 -0.366411 -0.487219 -0.235925 0.553161 -0.415403 -0.415867 -0.404141 -0.463012 -0.695389 -0.693878 -0.257236 -0.666368 0.229762 0.204530 0.218866 0.217491 0.216209 0.227025 0.207995 0.325359 0.206580 0.266644 0.274175 0.225597 0.227804 0.209379 0.226053 0.211184 0.208877 0.211117 0.227399 0.214871 0.204910 0.213758 0.224412 0.230618 0.00000 -5.98587766e-01 5.51352020e-01 7.65429218e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5215 1.4014 1.9455 2.8397 -101.9398 -109.2350 -113.5357 -1.6510 -6.6645 -1.5509 6.2970 -0.9982 -5.2989 -1.6510 -6.6645 -1.5509 -3.1134 -1.8629 7.6470 -36.8668 5.7805 20.8029 2.2148 1.1741 3.1822 1.7105 -6343.4628 -1832.6999 -954.8033 88.2534 325.2582 74.3863 221.9295 325.1533 220.7591 -1343.6805 -1238.8249 -462.8879 35.6109 109.8041 27.7909 0 -807.7273364 7.378E-9 4.696E-5 4.6816827,-0.7421053,-3.9395775,-1.2274461,-4.9548941,-1.1530414 C01 [X(C16H24N2O1)] -0.5985878 0.551352 0.7654292 @ 0.000002343 -0.000064278 0.000183994 -0.000005108 -0.000011642 -0.000050323 -0.000002765 -0.000091465 -0.000120189 0.000096755 0.000113898 -0.000312173 0.000005854 -0.000023951 0.000194887 -0.000084040 -0.000028676 0.000054908 -0.000041322 0.000026964 0.000032888 0.000018075 -0.000008184 0.000005734 -0.000014909 0.000062264 -0.000051032 -0.000070309 0.000043062 0.000034473 0.000023129 -0.000004282 -0.000039624 0.000011085 -0.000012635 0.000021598 0.000019497 0.000021274 -0.000011913 -0.000001655 0.000013376 -0.000014436 -0.000001081 -0.000019311 0.000021021 0.000026871 -0.000005348 -0.000024284 0.000036923 -0.000045656 -0.000040462 -0.000102905 -0.000000130 0.000005160 0.000004733 -0.000007559 -0.000011688 0.000000179 0.000008013 0.000043499 0.000014460 -0.000011682 -0.000000250 0.000002820 0.000001872 -0.000001290 0.000004382 0.000028857 -0.000004108 0.000001162 0.000007705 -0.000009831 0.000010561 -0.000009374 -0.000000827 0.000003402 0.000016332 0.000016798 0.000012602 0.000020751 0.000009455 0.000010955 0.000004069 0.000001158 0.000006015 -0.000003043 -0.000002535 0.000009571 -0.000003437 0.000000628 -0.000008632 -0.000003154 0.000004278 -0.000007549 0.000008521 -0.000008910 -0.000019041 -0.000006041 -0.000004758 0.000007082 -0.000004683 -0.000013228 0.000017357 -0.000003639 0.000014981 -0.000017351 -0.000009442 -0.000000270 -0.000005283 -0.000001474 0.000020705 -0.000001675 0.000006860 -0.000003546 0.000025467 -0.000004099 0.000017747 0.000029281 -0.000019210 0.000004875 0.000005184 0.000006270 0.000010547 -0.000007304 0.000004367 0.000020291 -0.000014816 0.000007939 0.000006053 236.18399999999986 AuxInfo=1/0/N:19,16,17,18,7,14,15,12,13,8,9,10,11,6,4,5,2,3,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,16.3,18.2/rA:43ONN2CC3C3CCCCC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;s4;;s2s7;s3s7;;s10;s6;s6;s11s12;s11s13;s10;s10;s1;s18;s4;s7;s7;s8;s8;s9;s9;s2;s10;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000118056 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.18399999999986 0 1 AuxInfo=1/0/N:19,16,17,18,7,14,15,12,13,8,9,10,11,6,4,5,2,3,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,16.3,18.2/rA:43ONN2CC3C3CCCCC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;s4;;s2s7;s3s7;;s10;s6;s6;s11s12;s11s13;s10;s10;s1;s18;s4;s7;s7;s8;s8;s9;s9;s2;s10;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21050.inp" -scrdir="/scratch/" chk=000118056-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 000118056 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 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 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 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 (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| 0.000254 0.000067 0.072207 0.026366 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.687288e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1434.8238377819 238 552 238 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18399999999986 AuxInfo=1/0/N:19,16,17,18,7,14,15,12,13,8,9,10,11,6,4,5,2,3,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,16.3,18.2/rA:43ONN2CC3C3CCCCC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;s4;;s2s7;s3s7;;s10;s6;s6;s11s12;s11s13;s10;s10;s1;s18;s4;s7;s7;s8;s8;s9;s9;s2;s10;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.764847 0.000000 3.616866 2.419920 0.000000 1.471759 2.464002 2.456357 0.000000 2.476476 1.387762 1.316849 1.539056 0.000000 2.431949 3.220352 3.320333 1.531503 2.534762 0.000000 4.886929 2.456829 2.548395 4.299801 2.778372 5.187180 0.000000 4.206203 1.470308 2.951043 3.852363 2.492102 4.521328 1.547670 0.000000 4.814731 2.820568 1.490878 3.817587 2.386759 4.577367 1.550445 2.537383 0.000000 6.557338 6.983802 7.140550 5.926296 6.630720 4.395097 8.761817 7.903910 8.047551 0.000000 5.069686 5.568403 5.714879 4.394775 5.147159 2.863573 7.415880 6.590716 6.714872 1.531532 0.000000 3.760278 3.949371 3.379906 2.544686 3.093022 1.418349 5.441380 4.989238 4.509770 3.872929 2.465378 0.000000 2.742298 3.927099 4.623837 2.573894 3.641293 1.412942 6.182748 5.240851 5.795494 3.873924 2.469396 2.439276 0.000000 4.883133 5.073002 4.697261 3.847466 4.407681 2.454339 6.590026 6.016474 5.676033 2.573717 1.420972 1.409257 2.817246 0.000000 4.156115 5.056248 5.656354 3.868644 4.807941 2.450778 7.212648 6.225894 6.739688 2.565424 1.416109 2.810907 1.414765 2.429113 0.000000 7.399190 7.261539 7.443388 6.654493 7.042460 5.173910 8.780661 7.927501 8.097546 1.552404 2.550978 4.466635 4.829101 3.156503 3.640531 0.000000 7.376624 8.054630 7.837304 6.654582 7.483552 5.173945 9.731100 9.035608 8.834559 1.552337 2.550839 4.474955 4.818373 3.167193 3.627904 2.554561 0.000000 1.479282 3.383517 3.996715 2.471637 3.095951 3.772225 5.011847 4.623233 5.087021 7.992986 6.496935 4.979378 4.195878 6.207253 5.604417 8.851382 8.727629 0.000000 2.512340 4.710517 4.694380 3.165527 4.077999 4.352782 6.125724 5.961209 5.931661 8.418406 6.957036 5.416952 4.817810 6.618314 6.143871 9.440653 8.905545 1.536330 0.000000 2.137629 3.328738 2.522369 1.107452 2.131781 2.168351 4.722679 4.600788 4.000639 6.371871 4.868291 2.814940 3.300718 4.153590 4.498365 7.182672 6.867690 2.645946 2.802831 0.000000 5.962892 3.412596 3.493694 5.368342 3.834501 6.154776 1.105444 2.187355 2.200492 9.459766 8.191556 6.292560 7.124880 7.347037 8.068926 9.322435 10.459999 6.085249 7.208733 5.792818 0.000000 4.795132 2.781404 2.865732 4.417041 3.032842 5.557001 1.106600 2.176570 2.181064 9.448906 8.033351 5.982440 6.540884 7.235014 7.702945 9.603726 10.377412 4.591035 5.646949 4.721906 1.787854 0.000000 4.845593 2.130899 3.415184 4.346657 3.051637 4.668559 2.188840 1.110355 2.876313 7.484464 6.300909 4.925132 5.315919 5.749891 6.085496 7.311034 8.679256 5.495475 6.818279 5.153793 2.466789 3.089919 0.000000 4.576560 2.114439 3.926746 4.550124 3.339343 5.285806 2.196477 1.105878 3.500088 8.649722 7.355300 5.920920 5.822037 6.922198 6.838348 8.684094 9.854164 4.825697 6.263210 5.341714 2.587238 2.462614 1.786159 0.000000 5.545818 3.810444 2.109119 4.535798 3.233971 5.395550 2.192091 3.498206 1.105303 8.885739 7.561311 5.242265 6.687749 6.426258 7.647913 8.951766 9.551925 5.610330 6.263541 4.480747 2.578656 2.477278 3.892257 4.344049 0.000000 5.410132 3.279638 2.124410 4.292568 2.939085 4.704270 2.191568 2.864824 1.110593 7.626798 6.418666 4.367762 5.887536 5.335433 6.632210 7.490337 8.428055 5.911399 6.776125 4.556209 2.488257 3.095433 2.761609 3.896248 1.775060 0.000000 2.340891 1.021585 3.292195 2.542514 2.063925 3.169133 3.382366 2.185997 3.838666 6.824974 5.428837 4.170388 3.517224 5.189287 4.683137 7.206446 7.966183 3.095983 4.532657 3.547795 4.286928 3.578406 2.736521 2.434209 4.812391 4.267455 0.000000 6.753217 7.362486 7.808395 6.351376 7.144652 4.842484 9.319452 8.326671 8.742403 1.109105 2.143810 4.609166 4.011097 3.454753 2.597554 2.163775 2.163122 8.197954 8.652246 6.877885 10.038933 9.965715 7.930482 8.966986 9.634307 8.381447 7.054944 0.000000 4.142084 3.987110 2.761981 2.723203 2.915954 2.173072 5.002583 4.861915 3.840706 4.753862 3.459226 1.096476 3.429141 2.181397 3.907323 5.182583 5.201902 5.142551 5.507462 2.719381 5.812352 5.546407 4.840032 5.884066 4.425858 3.682436 4.450583 5.586745 0.000000 2.328916 3.964774 5.035716 2.772595 3.889183 2.165691 6.364524 5.329800 6.196001 4.751413 3.460583 3.427125 1.093410 3.910562 2.186993 5.732310 5.710769 3.700676 4.402297 3.553593 7.337428 6.584002 5.545419 5.727102 7.092509 6.431240 3.320885 4.693523 4.326442 0.000000 5.865985 5.826625 5.145505 4.710242 5.099793 3.440978 7.041761 6.616873 5.984384 2.783513 2.184119 2.165998 3.914154 1.097023 3.428838 3.027631 3.046547 7.130191 7.480499 4.888577 7.704210 7.757127 6.256517 7.586980 6.637148 5.496036 6.067918 3.838754 2.499389 5.007412 0.000000 4.767329 5.806289 6.654989 4.746717 5.715148 3.440448 8.064298 6.959858 7.712873 2.761614 2.173898 3.908630 2.174882 3.426345 1.097748 3.872009 3.849570 6.180600 6.724916 5.411683 8.907043 8.530473 6.804638 7.455572 8.652411 7.615888 5.287091 2.326910 5.005036 2.513739 4.340741 0.000000 8.439994 8.345811 8.540290 7.734391 8.148138 6.238611 9.852491 8.984555 9.171923 2.201508 3.511357 5.534532 5.810798 4.186741 4.535699 1.106237 2.787822 9.898806 10.458085 8.245046 10.361446 10.692130 8.329925 9.717413 10.014437 8.529184 8.263734 2.506803 6.233931 6.666139 3.955575 4.584128 0.000000 7.153497 6.771809 7.257266 6.506216 6.756621 5.092275 8.311332 7.336736 7.800602 2.206388 2.796677 4.565003 4.674295 3.451072 3.584382 1.104948 3.523119 8.616726 9.370272 7.179286 8.802713 9.160839 6.654274 8.011248 8.729674 7.186104 6.667567 2.517462 5.312538 5.485288 3.528131 3.752067 1.793422 0.000000 7.506461 7.158797 7.034100 6.573071 6.823736 5.163276 8.422399 7.734780 7.606450 2.204389 2.838354 4.201683 5.120976 2.913831 4.118554 1.106006 2.830533 8.909802 9.468873 7.009708 8.913182 9.286572 7.091143 8.582753 8.384184 6.917692 7.259589 3.095237 4.714086 6.119739 2.441452 4.588213 1.787582 1.786004 0.000000 8.419360 9.046817 8.887772 7.734310 8.533927 6.238451 10.711964 9.979730 9.832127 2.201143 3.511013 5.541915 5.800861 4.195720 4.524303 2.789168 1.106310 9.787133 9.975099 7.971164 11.400312 11.395168 9.558055 10.779638 10.557561 9.367756 8.935980 2.504364 6.251198 6.646138 3.971994 4.563117 2.564774 3.801647 3.165933 0.000000 7.487178 7.996122 7.469363 6.577016 7.299354 5.167073 9.449748 8.912605 8.419705 2.205408 2.841145 4.214491 5.113985 2.929197 4.110001 2.830044 1.106081 8.785841 8.917374 6.677210 10.144569 10.118744 8.549224 9.812620 9.049986 7.964024 8.046559 3.095504 4.739601 6.102247 2.468461 4.571056 3.161675 3.851279 2.656898 1.787519 0.000000 7.111688 8.164495 7.934170 6.504226 7.523762 5.090314 9.960334 9.275205 9.066775 2.206314 2.795177 4.576533 4.653952 3.465583 3.561561 3.523139 1.104882 8.395610 8.422152 6.627240 10.771929 10.506474 9.042596 10.067063 9.757111 8.786194 8.012486 2.517668 5.342144 5.445603 3.553563 3.712360 3.801550 4.381028 3.850527 1.793124 1.785847 0.000000 2.048392 3.830914 4.910002 3.348014 3.894128 4.480236 5.546021 4.978498 5.868122 8.489558 7.041837 5.791429 4.617761 6.930031 5.991539 9.354804 9.314533 1.103954 2.183619 3.690221 6.563715 5.075260 5.859563 4.948659 6.443666 6.684352 3.307780 8.566030 6.069305 3.896754 7.911823 6.404366 10.374772 9.037575 9.516885 10.337256 9.479591 8.964400 0.000000 2.128914 2.962668 3.415712 2.651014 2.702677 4.127105 4.131040 3.978411 4.307592 8.482829 6.959863 5.171091 4.794703 6.493715 6.202710 9.196739 9.251326 1.110029 2.194341 2.783888 5.180061 3.582596 4.957051 4.177463 4.745380 5.237255 2.949846 8.783410 5.136012 4.445352 7.332888 6.874874 10.276536 8.921065 9.149863 10.325171 9.210832 9.015317 1.795960 0.000000 3.457120 5.395961 5.366138 4.152558 4.851817 5.424146 6.543956 6.510685 6.468267 9.524450 8.061139 6.465870 5.895783 7.698690 7.233037 10.537281 10.001448 2.177665 1.106405 3.759639 7.581249 5.899315 7.457881 6.699628 6.678238 7.406115 5.244546 9.747972 6.478259 5.421136 8.539272 7.784495 11.559417 10.447669 10.552793 11.070532 9.999722 9.499609 2.516496 2.542495 0.000000 2.849064 4.780219 4.209664 2.959798 3.859846 4.128809 5.976341 6.002768 5.519176 8.180672 6.720020 4.957991 4.846744 6.195658 6.111562 9.180570 8.540704 2.201173 1.104218 2.240173 7.054521 5.564156 6.807664 6.474853 5.741013 6.331571 4.805570 8.541551 4.887139 4.675021 6.950571 6.822260 10.203876 9.203669 9.097875 9.629641 8.428767 8.076186 3.112804 2.550473 1.783611 0.000000 2.748428 5.325662 5.461678 3.555224 4.734728 4.431647 7.003550 6.674863 6.779407 8.134650 6.751811 5.553746 4.618758 6.600848 5.843692 9.284656 8.559469 2.182895 1.103791 3.265093 8.099771 6.606607 7.452689 6.968196 7.186676 7.539100 4.995182 8.264922 5.817094 4.105841 7.509718 6.295546 10.248557 9.261616 9.413699 9.592878 8.673312 7.972311 2.534522 3.109647 1.792966 1.791244 0.000000 C16H24N2O 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 0 236.18399999999986 AuxInfo=1/0/N:19,16,17,18,7,14,15,12,13,8,9,10,11,6,4,5,2,3,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,16.3,18.2/rA:43ONN2CC3C3CCCCC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;s4;;s2s7;s3s7;;s10;s6;s6;s11s12;s11s13;s10;s10;s1;s18;s4;s7;s7;s8;s8;s9;s9;s2;s10;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5572326 0.1963075 0.1642653 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= 13203 NPrTT= 66174 LenC2= 11637 LenP2D= 36607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.61D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 232 232 232 232 232 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -807.367036449562 -807.453731511068 -0.086695061506 -807.643624143750 -0.189892632682 -806.883772878804 0.759851264947 -807.627923480192 -0.744150601388 -807.726980855875 -0.099057375683 -807.727138296172 -0.000157440296 -807.727346351964 -0.000208055792 -807.727373218537 -0.000026866573 -807.727330734825 0.000042483712 -807.727332625794 -0.000001890968 -807.727331490459 0.000001135334 -807.727333397978 -0.000001907518 -807.727333488465 -0.000000090487 -807.727333491215 -0.000000002750 -807.727333491349 -0.000000000134 -807.727333491381 -0.000000000033 -807.727333491360 0.000000000022 -807.727333491 18 8.035097871247e+02 -4.748672369536e+03 1.702611411138e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191824 IEndB= 191824 NGot= 402653184 MDV= 402534883 LenX= 402534883 LenY= 402477798 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652512 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= 770000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 2.84D+02 8.68D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 6.03D+01 2.41D+00. 129 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 1.56D-01 4.43D-02. 129 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 3.21D-05 7.26D-04. 65 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 6.00D-09 1.25D-05. 3 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 4.46D-13 6.12D-08. 1 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 3.70D-16 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 585 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.429 4.181 173.707 -4.570 15.459 159.821 344.387 11.959 280.086 -18.443 65.479 325.412 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4818.100S Tue Oct 3 15:29:22 2017 -18.76530 -14.00753 -13.95839 -9.95404 -9.95124 -9.94346 -9.93569 -9.91050 -9.90235 -9.90051 -9.89899 -9.89817 -9.89003 -9.88985 -9.88867 -9.88841 -9.88704 -9.87682 -9.87635 -0.93491 -0.87147 -0.78501 -0.76883 -0.72650 -0.70973 -0.68614 -0.66265 -0.65675 -0.61529 -0.60607 -0.60459 -0.56815 -0.55141 -0.53013 -0.52566 -0.49169 -0.48746 -0.46177 -0.44735 -0.44344 -0.41760 -0.41399 -0.40282 -0.39514 -0.38716 -0.37759 -0.37284 -0.37231 -0.36572 -0.36004 -0.35658 -0.35594 -0.34730 -0.33581 -0.33220 -0.33077 -0.31838 -0.30960 -0.30471 -0.29971 -0.29495 -0.28547 -0.27590 -0.27300 -0.26472 -0.25920 -0.21744 -0.20969 -0.20045 -0.18275 -0.17576 -0.02548 -0.02383 0.00014 0.05894 0.07893 0.08780 0.09331 0.09915 0.10004 0.10905 0.11048 0.11507 0.11881 0.11966 0.12387 0.12928 0.13541 0.14192 0.15107 0.15622 0.15692 0.16149 0.16275 0.16763 0.17110 0.17837 0.17994 0.18621 0.18795 0.19505 0.19591 0.19926 0.20165 0.20459 0.21487 0.21560 0.22480 0.22571 0.22980 0.23209 0.23666 0.24854 0.25747 0.26098 0.26581 0.28092 0.28142 0.28219 0.28855 0.29085 0.29708 0.30100 0.30672 0.31547 0.32017 0.32548 0.32971 0.33862 0.34243 0.34803 0.36095 0.36941 0.37459 0.38257 0.39221 0.39583 0.40057 0.41141 0.41363 0.41869 0.42368 0.42658 0.42980 0.44216 0.44564 0.45381 0.46412 0.46626 0.46933 0.48001 0.49477 0.49996 0.53001 0.53259 0.54634 0.55556 0.58227 0.59072 0.59535 0.61752 0.64007 0.64638 0.66284 0.66671 0.68466 0.70566 0.71542 0.75110 0.78371 0.78941 0.80280 0.83991 0.85362 0.86363 0.88921 0.89468 0.91720 0.92089 0.92805 0.94593 0.95393 0.95867 0.96830 0.97977 0.99702 1.00709 1.01102 1.02674 1.04155 1.06063 1.07750 1.09170 1.09231 1.09677 1.10274 1.10607 1.11771 1.12475 1.12593 1.13627 1.15588 1.16083 1.17225 1.20240 1.21515 1.23983 1.25012 1.27971 1.30371 1.32149 1.34443 1.38093 1.41226 1.41996 1.49798 1.53642 1.57670 1.76574 22.34691 22.49402 22.50893 22.53553 22.56347 22.59429 22.59736 22.61296 22.62803 22.63119 22.64400 22.66079 22.68771 22.69705 22.75513 22.81149 31.51448 31.60777 41.55974 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 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 -0.319303 -0.382476 -0.084385 -0.232542 0.160468 0.383795 -0.408299 -0.366469 -0.487288 -0.236115 0.553199 -0.415247 -0.415959 -0.404216 -0.463092 -0.695304 -0.693900 -0.257288 -0.666207 0.229713 0.204524 0.218846 0.217501 0.216215 0.227044 0.208003 0.325363 0.206638 0.266590 0.274205 0.225665 0.227809 0.209370 0.226043 0.211186 0.208896 0.211143 0.227410 0.214885 0.204918 0.213726 0.224358 0.230578 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N C C C C C C C C C C C C C C C C -0.319303 -0.057113 -0.084385 -0.002829 0.160468 0.383795 0.015071 0.067247 -0.052242 -0.029478 0.553199 -0.148657 -0.141754 -0.178551 -0.235282 -0.048705 -0.046451 0.162515 0.002455 0.00000 7.03803770e-01 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