Gaussian 09 GINC-KIMIK2028 CBGUSER 000262477 EM64L-G09RevD.01 7-Mar-2018 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 435.1363999999997 0 1 AuxInfo=1/0/N:17,19,18,20,21,23,22,24,29,30,27,28,13,14,15,16,25,26,1,2,7,8,11,12,9,10,3,4,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,24.2,27.1,28.1,29.1,30.1/rA:48ClClO1O1O1O1NNNNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s9;s6s10;;s13;s7;s8;s13;s14;s13;s14;s15s17;s16s18;s15s19;s16s20;s3s7s9;s4s8s10;s9;s10;s1s27;s2s28;s17;s18;s19;s20;s21;s22;s23;s24;s7;s8;s27;s27;s28;s28;s29;s29;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26707.inp" -scrdir="/scratch/" chk=000262477.chk nprocshared=4 mem=7GB #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 000262477 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 35 35 16 16 16 16 14 14 14 14 14 14 12 12 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 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 3 3 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R47 R48 R49 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 24 27 27 27 28 28 28 29 29 30 30 29 30 25 26 11 12 15 25 39 16 26 40 11 25 27 12 26 28 14 17 19 18 20 21 23 22 24 21 31 22 32 23 33 24 34 35 36 37 38 29 41 42 30 43 44 45 46 47 48 1.7873 1.7873 1.2143 1.2143 1.1892 1.1892 1.4375 1.3968 1.0276 1.4375 1.3968 1.0276 1.3559 1.4699 1.5002 1.3559 1.4699 1.5002 1.4765 1.4052 1.4034 1.4052 1.4034 1.4107 1.4035 1.4107 1.4035 1.3929 1.0909 1.3929 1.0909 1.395 1.0916 1.395 1.0916 1.0883 1.0883 1.0958 1.0958 1.5273 1.1166 1.1168 1.5273 1.1166 1.1168 1.1105 1.1061 1.1105 1.1061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 25 16 16 26 11 11 25 12 12 26 5 6 14 14 17 13 13 18 7 7 21 8 8 22 13 13 21 14 14 22 13 13 23 14 14 24 15 15 17 16 16 18 15 15 19 16 16 20 3 3 7 4 4 8 9 9 9 29 29 41 10 10 10 30 30 43 1 1 1 27 27 45 2 2 2 28 28 47 7 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 25 39 39 26 40 40 25 27 27 26 28 28 9 10 17 19 19 18 20 20 21 23 23 22 24 24 21 31 31 22 32 32 23 33 33 24 34 34 17 35 35 18 36 36 19 37 37 20 38 38 7 9 9 8 10 10 29 41 42 41 42 42 30 43 44 43 44 44 27 45 46 45 46 46 28 47 48 47 48 48 124.3427 115.9692 119.676 124.3425 115.9693 119.6761 120.6924 123.4837 115.8079 120.6924 123.4837 115.8079 118.7489 118.7488 120.238 120.3352 119.4268 120.2379 120.3353 119.4268 116.5468 122.9191 120.5337 116.5469 122.9191 120.5338 120.5712 119.7689 119.6582 120.5712 119.7688 119.6583 120.7578 119.8349 119.4062 120.7578 119.8349 119.4061 119.3923 120.9865 119.6211 119.3923 120.9865 119.6211 119.3179 120.9105 119.7716 119.3179 120.9105 119.7716 125.9011 118.1134 115.9844 125.9011 118.1135 115.9844 110.3852 109.1689 108.6637 110.3672 111.0329 107.1389 110.3852 109.1689 108.6636 110.3672 111.033 107.1389 107.7428 108.0453 107.9995 111.5478 112.6185 108.7244 107.7428 108.0452 107.9994 111.5479 112.6185 108.7244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 25 25 39 39 15 15 39 39 26 26 40 40 16 16 40 40 25 27 11 11 27 27 11 11 11 25 25 25 26 28 12 12 28 28 12 12 12 26 26 26 17 17 19 19 14 14 19 19 14 14 17 17 13 13 20 20 13 13 18 18 7 7 23 23 7 7 21 21 8 8 24 24 8 8 22 22 13 13 31 31 14 14 32 32 13 13 33 33 14 14 34 34 9 9 9 41 41 41 42 42 42 10 10 10 43 43 43 44 44 44 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 15 15 15 15 25 25 25 25 16 16 16 16 26 26 26 26 11 11 25 25 25 25 27 27 27 27 27 27 12 12 26 26 26 26 28 28 28 28 28 28 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 21 23 21 23 3 9 3 9 22 24 22 24 4 10 4 10 5 5 3 7 3 7 29 41 42 29 41 42 6 6 4 8 4 8 30 43 44 30 43 44 18 20 18 20 21 31 21 31 23 33 23 33 22 32 22 32 24 34 24 34 17 35 17 35 19 37 19 37 18 36 18 36 20 38 20 38 15 35 15 35 16 36 16 36 15 37 15 37 16 38 16 38 1 45 46 1 45 46 1 45 46 2 47 48 2 47 48 2 47 48 -178.3606 1.8374 0.3657 -179.4364 -0.8514 179.5342 -179.5334 0.8522 -178.3596 1.8386 0.3644 -179.4374 -0.8455 179.5252 -179.5252 0.8455 -178.6421 -0.1565 172.6554 -7.6987 -5.9415 173.7043 -100.1116 138.4042 21.8705 78.4418 -43.0423 -159.576 -178.6432 -0.1592 172.6478 -7.6927 -5.9478 173.7117 -100.1105 138.4053 21.8716 78.4415 -43.0427 -159.5764 -57.6292 122.4247 122.4247 -57.5213 -179.8871 -0.359 0.0594 179.5876 -179.9633 -0.3501 0.0902 179.7034 -179.8872 -0.3589 0.0594 179.5876 -179.9633 -0.3502 0.0902 179.7034 -179.7333 0.3801 0.0737 -179.8128 179.8672 -0.0795 0.0728 -179.8738 -179.7331 0.3803 0.0738 -179.8128 179.8669 -0.0795 0.0728 -179.8737 -0.1399 179.7483 -179.6686 0.2196 -0.1399 179.7483 -179.6686 0.2196 -0.1551 179.7921 -179.7699 0.1774 -0.1551 179.792 -179.7698 0.1772 175.2308 -66.3432 56.2325 -63.9982 54.4277 177.0035 54.6566 173.0826 -64.3417 175.2304 -66.3436 56.2322 -63.9986 54.4274 177.0033 54.6564 173.0823 -64.3418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 288 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 48 48 48 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= 25200 NPrTT= 127942 LenC2= 15811 LenP2D= 48149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 5.57D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00366 0.00398 0.00405 0.00688 0.00741 0.00765 0.00767 0.00842 0.00990 0.01195 0.01312 0.01458 0.01482 0.01709 0.01709 0.01735 0.01773 0.01777 0.01878 0.01903 0.02001 0.02003 0.02053 0.02054 0.02064 0.02069 0.02089 0.02098 0.02101 0.02106 0.02114 0.02122 0.02123 0.02166 0.02244 0.04348 0.04367 0.04810 0.05336 0.05381 0.05400 0.05454 0.05923 0.05924 0.09028 0.09141 0.12315 0.12538 0.15246 0.15941 0.15990 0.15992 0.15992 0.15994 0.15999 0.15999 0.16000 0.16000 0.16000 0.16005 0.16051 0.16165 0.21403 0.21999 0.22000 0.22001 0.22049 0.22263 0.22336 0.22832 0.22903 0.22958 0.23557 0.24000 0.24144 0.24796 0.24996 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25177 0.26230 0.27142 0.29677 0.29711 0.31056 0.31890 0.31891 0.31915 0.31970 0.32352 0.32377 0.32543 0.32928 0.33020 0.33065 0.33491 0.34151 0.34630 0.34631 0.34713 0.34734 0.34889 0.35009 0.35072 0.35404 0.35755 0.36510 0.39927 0.40112 0.41071 0.41333 0.41599 0.42008 0.43142 0.43158 0.43606 0.44468 0.44838 0.44901 0.45388 0.45591 0.45606 0.46162 0.46657 0.48453 0.49796 0.53791 0.55864 0.80942 0.97937 0.99911 1.10444 RFO step: Lambda=-2.74057028D-07. 1 2 3 0.00192853 0.00000262 0.00000000 0.00000169 0.00000015 0.00000015 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 R47 R48 R49 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 D109 D110 3.55671 3.55671 2.38124 2.38124 2.40856 2.40856 2.68781 2.59994 1.94398 2.68781 2.59994 1.94398 2.65193 2.76196 2.79735 2.65193 2.76196 2.79735 2.81085 2.68954 2.68752 2.68954 2.68752 2.68406 2.68243 2.68406 2.68243 2.65486 2.06970 2.65486 2.06970 2.65974 2.07003 2.65974 2.07003 2.07340 2.07340 2.06260 2.06260 2.90652 2.07987 2.08436 2.90652 2.07987 2.08436 2.07659 2.07747 2.07659 2.07747 2.22649 2.05550 2.00114 2.22650 2.05550 2.00114 2.04278 2.14798 2.09242 2.04278 2.14798 2.09242 2.01097 2.01097 2.11679 2.11875 2.04765 2.11679 2.11875 2.04765 2.04472 2.15537 2.08309 2.04472 2.15537 2.08309 2.11746 2.09186 2.07333 2.11746 2.09186 2.07333 2.13301 2.08578 2.06392 2.13301 2.08578 2.06392 2.10094 2.09343 2.08874 2.10094 2.09343 2.08874 2.08422 2.09148 2.10744 2.08422 2.09148 2.10744 2.23613 2.07760 1.96945 2.23613 2.07760 1.96944 1.93405 1.88426 1.87290 1.91973 1.92545 1.92659 1.93405 1.88426 1.87290 1.91973 1.92545 1.92659 1.89023 1.85178 1.85013 1.95200 1.96310 1.94910 1.89023 1.85178 1.85013 1.95200 1.96310 1.94910 -3.11245 0.02937 0.01711 -3.12426 -0.00812 3.12903 -3.13800 -0.00084 -3.11244 0.02938 0.01709 -3.12427 -0.00797 3.12883 -3.13782 -0.00102 -3.11589 0.02384 3.11473 -0.02287 -0.02507 3.12051 -1.64236 2.53750 0.46083 1.49733 -0.60600 -2.68267 -3.11590 0.02382 3.11454 -0.02273 -0.02524 3.12067 -1.64237 2.53749 0.46082 1.49730 -0.60603 -2.68270 -0.53245 2.60945 2.60945 -0.53185 -3.14069 -0.03486 0.00061 3.10644 3.13952 -0.03598 -0.00178 3.10590 -3.14069 -0.03486 0.00061 3.10645 3.13952 -0.03598 -0.00179 3.10590 3.14010 0.01131 -0.00170 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0.00003 -0.00012 0.00009 -0.00002 -0.00011 0.00012 -0.00002 -0.00011 0.00012 -0.00004 -0.00010 0.00013 -0.00004 -0.00010 0.00013 -0.00004 -0.00005 0.00009 -0.00005 -0.00005 0.00009 -0.00002 -0.00003 0.00006 -0.00002 -0.00003 0.00006 0.00007 0.00010 -0.00018 0.00007 0.00010 -0.00017 -0.00017 -0.00012 0.00017 0.00003 -0.00005 0.00013 -0.00017 -0.00011 0.00017 0.00003 -0.00005 0.00013 -0.00005 -0.00006 -0.00002 0.00008 -0.00001 0.00005 -0.00005 -0.00006 -0.00002 0.00008 -0.00001 0.00005 0.00087 0.00088 0.00078 0.00079 -0.00058 -0.00102 -0.00049 -0.00093 0.00085 0.00084 0.00082 0.00081 -0.00104 -0.00043 -0.00101 -0.00040 0.00124 0.00067 -0.00066 -0.00026 -0.00010 0.00030 0.00238 0.00252 0.00233 0.00179 0.00193 0.00174 0.00124 0.00075 -0.00011 -0.00066 0.00036 -0.00019 0.00238 0.00252 0.00233 0.00188 0.00202 0.00183 0.00014 0.00029 0.00029 0.00044 0.00019 -0.00027 0.00005 -0.00042 -0.00005 -0.00029 0.00010 -0.00015 0.00018 -0.00028 0.00004 -0.00042 -0.00004 -0.00028 0.00010 -0.00014 0.00011 0.00028 0.00010 0.00027 0.00003 -0.00018 0.00004 -0.00017 0.00010 0.00027 0.00010 0.00028 0.00004 -0.00017 0.00004 -0.00018 -0.00015 -0.00032 0.00032 0.00015 -0.00014 -0.00032 0.00032 0.00014 -0.00014 0.00007 0.00010 0.00032 -0.00014 0.00008 0.00010 0.00032 0.00057 0.00051 0.00063 0.00034 0.00028 0.00040 0.00049 0.00044 0.00055 0.00058 0.00052 0.00064 0.00035 0.00029 0.00041 0.00050 0.00044 0.00056 -0.00012 -0.00012 -0.00003 -0.00003 0.00026 0.00026 0.00004 -0.00004 0.00004 0.00004 -0.00004 0.00004 -0.00021 0.00006 0.00000 -0.00021 0.00006 0.00000 0.00011 -0.00001 0.00000 -0.00001 0.00000 -0.00007 -0.00005 -0.00007 -0.00005 -0.00006 -0.00006 -0.00006 -0.00006 -0.00007 -0.00005 -0.00007 -0.00005 -0.00004 -0.00004 0.00002 0.00002 0.00003 -0.00001 0.00006 0.00003 -0.00001 0.00006 0.00003 -0.00002 0.00003 -0.00002 -0.00006 -0.00002 0.00007 -0.00006 -0.00001 0.00007 -0.00004 -0.00003 0.00007 -0.00003 -0.00003 0.00007 0.00022 0.00022 -0.00001 -0.00006 0.00006 -0.00001 -0.00006 0.00006 0.00001 -0.00010 0.00009 0.00001 -0.00010 0.00009 -0.00003 -0.00012 0.00014 -0.00003 -0.00012 0.00014 -0.00005 -0.00011 0.00016 -0.00005 -0.00011 0.00016 -0.00004 -0.00005 0.00009 -0.00004 -0.00005 0.00009 -0.00002 -0.00003 0.00006 -0.00002 -0.00003 0.00006 0.00007 0.00006 -0.00013 0.00007 0.00006 -0.00013 -0.00016 -0.00009 0.00015 0.00003 -0.00006 0.00013 -0.00016 -0.00009 0.00015 0.00003 -0.00006 0.00013 -0.00006 -0.00006 -0.00002 0.00008 -0.00001 0.00006 -0.00006 -0.00006 -0.00002 0.00008 -0.00001 0.00006 0.00096 0.00098 0.00070 0.00073 -0.00041 -0.00108 -0.00016 -0.00083 0.00093 0.00094 0.00074 0.00076 -0.00088 -0.00046 -0.00070 -0.00027 0.00126 0.00089 -0.00048 0.00013 -0.00011 0.00049 0.00238 0.00249 0.00230 0.00199 0.00211 0.00192 0.00126 0.00098 0.00009 -0.00029 0.00037 -0.00002 0.00238 0.00250 0.00231 0.00208 0.00220 0.00201 0.00026 0.00037 0.00038 0.00049 0.00015 -0.00029 0.00003 -0.00040 -0.00002 -0.00030 0.00010 -0.00018 0.00014 -0.00029 0.00003 -0.00041 -0.00001 -0.00029 0.00010 -0.00018 0.00012 0.00031 0.00010 0.00029 0.00000 -0.00013 0.00003 -0.00011 0.00011 0.00030 0.00010 0.00029 0.00001 -0.00013 0.00003 -0.00011 -0.00013 -0.00032 0.00031 0.00012 -0.00012 -0.00031 0.00031 0.00012 -0.00013 0.00001 0.00015 0.00029 -0.00013 0.00001 0.00015 0.00029 0.00052 0.00045 0.00059 0.00032 0.00026 0.00039 0.00047 0.00041 0.00054 0.00053 0.00046 0.00060 0.00033 0.00027 0.00040 0.00048 0.00041 0.00055 3.55659 3.55659 2.38121 2.38121 2.40882 2.40882 2.68785 2.59990 1.94402 2.68785 2.59990 1.94402 2.65173 2.76202 2.79735 2.65173 2.76202 2.79735 2.81097 2.68953 2.68752 2.68953 2.68752 2.68399 2.68238 2.68399 2.68238 2.65480 2.06964 2.65480 2.06964 2.65966 2.06998 2.65966 2.06998 2.07336 2.07336 2.06261 2.06261 2.90655 2.07986 2.08442 2.90655 2.07986 2.08442 2.07662 2.07746 2.07662 2.07746 2.22644 2.05548 2.00121 2.22644 2.05548 2.00121 2.04274 2.14795 2.09249 2.04274 2.14795 2.09249 2.01119 2.01119 2.11678 2.11869 2.04772 2.11678 2.11869 2.04772 2.04473 2.15527 2.08318 2.04473 2.15527 2.08318 2.11742 2.09174 2.07347 2.11742 2.09174 2.07347 2.13296 2.08567 2.06407 2.13296 2.08567 2.06407 2.10090 2.09338 2.08884 2.10090 2.09338 2.08884 2.08420 2.09145 2.10750 2.08420 2.09145 2.10750 2.23619 2.07767 1.96931 2.23619 2.07767 1.96932 1.93389 1.88417 1.87305 1.91975 1.92539 1.92673 1.93389 1.88417 1.87305 1.91975 1.92539 1.92673 1.89017 1.85172 1.85011 1.95208 1.96309 1.94916 1.89017 1.85172 1.85011 1.95208 1.96309 1.94916 -3.11149 0.03035 0.01781 -3.12354 -0.00853 3.12795 -3.13816 -0.00167 -3.11151 0.03033 0.01784 -3.12351 -0.00885 3.12837 -3.13852 -0.00130 -3.11463 0.02473 3.11425 -0.02274 -0.02518 3.12101 -1.63998 2.54000 0.46314 1.49931 -0.60389 -2.68075 -3.11464 0.02479 3.11463 -0.02303 -0.02487 3.12066 -1.63999 2.53999 0.46313 1.49938 -0.60383 -2.68069 -0.53219 2.60982 2.60983 -0.53135 -3.14054 -0.03515 0.00065 3.10604 3.13950 -0.03628 -0.00169 3.10572 -3.14055 -0.03515 0.00064 3.10604 3.13951 -0.03627 -0.00168 3.10572 3.14022 0.01162 -0.00160 -3.13021 -3.14125 0.00968 0.00059 -3.13166 3.14022 0.01161 -0.00161 -3.13021 -3.14125 0.00969 0.00059 -3.13166 0.00098 3.12962 -3.10479 0.02385 0.00098 3.12962 -3.10479 0.02385 0.00108 3.13324 -3.10673 0.02543 0.00108 3.13324 -3.10673 0.02543 3.12063 -1.12814 1.08187 -1.08063 0.95378 -3.11940 1.04892 3.08333 -0.98985 3.12063 -1.12814 1.08187 -1.08063 0.95378 -3.11939 1.04892 3.08333 -0.98985 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000028 0.008419 0.001929 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.418330e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 24 27 27 27 28 28 28 29 29 30 30 29 30 25 26 11 12 15 25 39 16 26 40 11 25 27 12 26 28 14 17 19 18 20 21 23 22 24 21 31 22 32 23 33 24 34 35 36 37 38 29 41 42 30 43 44 45 46 47 48 1.8821 1.8821 1.2601 1.2601 1.2746 1.2746 1.4223 1.3758 1.0287 1.4223 1.3758 1.0287 1.4033 1.4616 1.4803 1.4033 1.4616 1.4803 1.4874 1.4232 1.4222 1.4232 1.4222 1.4203 1.4195 1.4203 1.4195 1.4049 1.0952 1.4049 1.0952 1.4075 1.0954 1.4075 1.0954 1.0972 1.0972 1.0915 1.0915 1.5381 1.1006 1.103 1.5381 1.1006 1.103 1.0989 1.0994 1.0989 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 25 16 16 26 11 11 25 12 12 26 5 6 14 14 17 13 13 18 7 7 21 8 8 22 13 13 21 14 14 22 13 13 23 14 14 24 15 15 17 16 16 18 15 15 19 16 16 20 3 3 7 4 4 8 9 9 9 29 29 41 10 10 10 30 30 43 1 1 1 27 27 45 2 2 2 28 28 47 7 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 25 39 39 26 40 40 25 27 27 26 28 28 9 10 17 19 19 18 20 20 21 23 23 22 24 24 21 31 31 22 32 32 23 33 33 24 34 34 17 35 35 18 36 36 19 37 37 20 38 38 7 9 9 8 10 10 29 41 42 41 42 42 30 43 44 43 44 44 27 45 46 45 46 46 28 47 48 47 48 48 127.5687 117.7713 114.6567 127.5688 117.7713 114.6567 117.0426 123.0704 119.887 117.0424 123.0704 119.8871 115.2203 115.2201 121.2829 121.3954 117.3218 121.2829 121.3954 117.3218 117.154 123.4938 119.3523 117.1539 123.4938 119.3523 121.3213 119.8546 118.7931 121.3213 119.8546 118.7931 122.2124 119.5062 118.2538 122.2124 119.5062 118.2538 120.375 119.9448 119.6762 120.375 119.9448 119.6762 119.4172 119.8332 120.7474 119.4172 119.8332 120.7474 128.1207 119.0379 112.8409 128.1207 119.038 112.8407 110.8129 107.9602 107.3094 109.9922 110.3202 110.3857 110.813 107.9603 107.3093 109.9922 110.3202 110.3857 108.3022 106.0994 106.0048 111.8413 112.4774 111.6752 108.3022 106.0994 106.0048 111.8413 112.4774 111.6751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D108 D109 25 25 39 39 15 15 39 39 26 26 40 40 16 16 40 40 25 27 11 11 27 27 11 11 11 25 25 25 26 28 12 12 28 28 12 12 12 26 26 26 17 17 19 19 14 14 19 19 14 14 17 17 13 13 20 20 13 13 18 18 7 7 23 23 7 7 21 21 8 8 24 24 8 8 22 22 13 13 31 31 14 14 32 32 13 13 33 33 14 14 34 34 9 9 9 41 41 41 42 42 42 10 10 10 43 43 43 44 44 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 15 15 15 15 25 25 25 25 16 16 16 16 26 26 26 26 11 11 25 25 25 25 27 27 27 27 27 27 12 12 26 26 26 26 28 28 28 28 28 28 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 21 23 21 23 3 9 3 9 22 24 22 24 4 10 4 10 5 5 3 7 3 7 29 41 42 29 41 42 6 6 4 8 4 8 30 43 44 30 43 44 18 20 18 20 21 31 21 31 23 33 23 33 22 32 22 32 24 34 24 34 17 35 17 35 19 37 19 37 18 36 18 36 20 38 20 38 15 35 15 35 16 36 16 36 15 37 15 37 16 38 16 38 1 45 46 1 45 46 1 45 46 2 47 48 2 47 48 2 47 -178.33 1.6826 0.9802 -179.0072 -0.4654 179.2804 -179.7939 -0.048 -178.3295 1.6835 0.9795 -179.0075 -0.4565 179.2686 -179.7837 -0.0586 -178.5276 1.366 178.4608 -1.3106 -1.4364 178.7923 -94.1002 145.3881 26.4036 85.7904 -34.7212 -153.7057 -178.5277 1.3646 178.45 -1.3026 -1.446 178.8014 -94.1007 145.3875 26.4031 85.7887 -34.723 -153.7075 -30.5069 149.5103 149.5103 -30.4725 -179.9484 -1.9973 0.0351 177.9862 179.8813 -2.0615 -0.1022 177.955 -179.9483 -1.9972 0.0352 177.9863 179.8812 -2.0617 -0.1023 177.9548 179.9144 0.6479 -0.0976 -179.3641 -179.9805 0.5625 0.0324 -179.4247 179.9148 0.6481 -0.0976 -179.3643 -179.9808 0.5623 0.0324 -179.4244 0.0635 179.332 -177.9088 1.3597 0.0634 179.332 -177.9089 1.3597 0.0692 179.5212 -178.0113 1.4407 0.0692 179.521 -178.0112 1.4406 178.7694 -64.6638 61.9526 -61.9339 54.6328 -178.7507 60.0715 176.6383 -56.7452 178.769 -64.6643 61.9522 -61.9342 54.6325 -178.751 60.0712 176.638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 435.1363999999997 AuxInfo=1/0/N:17,19,18,20,21,23,22,24,29,30,27,28,13,14,15,16,25,26,1,2,7,8,11,12,9,10,3,4,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,24.2,27.1,28.1,29.1,30.1/rA:48ClClO1O1O1O1NNNNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s9;s6s10;;s13;s7;s8;s13;s14;s13;s14;s15s17;s16s18;s15s19;s16s20;s3s7s9;s4s8s10;s9;s10;s1s27;s2s28;s17;s18;s19;s20;s21;s22;s23;s24;s7;s8;s27;s27;s28;s28;s29;s29;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 19.079326 0.000000 4.500424 15.234870 0.000000 15.235040 4.500400 11.142004 0.000000 4.805858 18.932250 4.492837 14.586444 0.000000 18.932273 4.805853 14.586376 4.492830 17.795942 0.000000 6.147008 15.049492 2.326957 10.688904 3.968635 13.876233 0.000000 15.049608 6.146982 10.688913 2.326956 13.876252 3.968627 9.947463 0.000000 4.047011 17.130182 2.305936 12.877326 2.191714 16.194541 2.431148 12.263238 0.000000 17.130292 4.047011 12.877307 2.305936 16.194583 2.191711 12.263235 2.431148 14.543753 0.000000 4.913381 17.758885 3.529788 13.408897 1.189197 16.619500 2.780109 12.695759 1.355871 15.012315 0.000000 17.758930 4.913372 13.408847 3.529780 16.619499 1.189197 12.695740 2.780100 15.012281 1.355869 15.441628 0.000000 9.663497 11.018695 5.223279 6.592373 8.179976 9.651131 4.236040 5.712381 6.567726 8.036626 6.994784 8.467363 0.000000 11.018794 9.663408 6.592382 5.223270 9.651151 8.179958 5.712382 4.236040 8.036630 6.567722 8.467382 6.994766 1.476521 0.000000 7.223167 13.657028 2.926907 9.278882 5.398442 12.444666 1.437522 8.512278 3.797812 10.827697 4.210051 11.262906 2.800040 4.276561 0.000000 13.657142 7.223112 9.278892 2.926902 12.444687 5.398428 8.512279 1.437521 10.827702 3.797809 11.262926 4.210036 4.276561 2.800040 7.076597 0.000000 9.620367 12.050779 5.279850 7.562265 7.455013 10.399635 3.706462 6.525867 6.136840 8.883153 6.303017 9.233419 1.405240 2.498918 2.420545 5.130680 0.000000 12.050823 9.620284 7.562256 5.279843 10.399617 7.454995 6.525868 3.706461 8.883132 6.136837 9.233412 6.302999 2.498919 1.405242 5.130680 2.420544 3.119682 0.000000 8.566154 11.425356 4.149355 7.161591 7.688436 10.456504 3.754400 6.542287 5.836856 8.768195 6.504975 9.274501 1.403445 2.498590 2.415230 5.129702 2.425338 3.589938 0.000000 11.425523 8.566073 7.161620 4.149345 10.456562 7.688419 6.542288 3.754399 8.768225 5.836851 9.274548 6.504957 2.498590 1.403444 5.129703 2.415229 3.589938 2.425339 3.120077 0.000000 8.494439 13.329942 4.317358 8.857039 6.066775 11.784998 2.422656 7.901238 4.839770 10.253742 4.922073 10.617129 2.430210 3.780082 1.410712 6.493730 1.392897 4.443257 2.803305 4.786687 0.000000 13.329998 8.494372 8.857031 4.317353 11.784984 6.066760 7.901239 2.422656 10.253724 4.839768 10.617125 4.922058 3.780082 2.430210 6.493730 1.410712 4.443257 1.392897 4.786687 2.803305 5.799382 0.000000 7.268101 12.765995 2.810156 8.518072 6.352319 11.837826 2.495860 7.917479 4.449108 10.156234 5.179034 10.655452 2.432729 3.782967 1.403529 6.495658 2.807387 4.789751 1.395000 4.446180 2.443734 6.070623 0.000000 12.766164 7.268037 8.518100 2.810147 11.837883 6.352302 7.917481 2.495858 10.156262 4.449102 10.655498 5.179017 3.782969 2.432729 6.495659 1.403528 4.789752 2.807387 4.446181 1.395001 6.070625 2.443734 5.804646 0.000000 4.802937 15.684277 1.214337 11.445724 3.534387 14.781305 1.396757 10.851563 1.469879 13.115657 2.456311 13.598503 5.189540 6.643110 2.506560 9.418914 4.920332 7.536290 4.381110 7.348710 3.740169 8.888981 2.988583 8.732165 0.000000 15.684429 4.802936 11.445737 1.214336 14.781346 3.534384 10.851559 1.396757 13.115671 1.469879 13.598536 2.456309 6.643106 5.189536 9.418909 2.506558 7.536288 4.920329 7.348703 4.381104 8.888979 3.740168 8.732157 2.988577 11.686614 0.000000 2.681568 17.925981 2.712560 13.802793 2.763414 17.205578 3.775148 13.293734 1.500241 15.526597 2.516659 16.026161 7.680946 9.117819 5.018605 11.868940 7.424270 10.002739 6.764940 9.767707 6.194269 11.349911 5.378522 11.144661 2.516215 14.094009 0.000000 17.926118 2.681568 13.802774 2.712566 17.205665 2.763411 13.293745 3.775154 15.526618 1.500241 16.026231 2.516658 9.117828 7.680954 11.868950 5.018612 10.002790 7.424279 9.767672 6.764946 11.349958 6.194278 11.144631 5.378526 14.094000 2.516214 16.469485 0.000000 1.787317 17.849570 3.095244 13.853333 3.588473 17.525655 4.468000 13.597255 2.485866 15.726203 3.409801 16.342562 8.098597 9.490578 5.577763 12.184256 7.954331 10.528202 7.103680 9.941501 6.797001 11.830486 5.769469 11.310366 3.190904 14.270541 1.527274 16.554812 0.000000 17.849522 1.787317 13.853139 3.095193 17.525562 3.588473 13.597098 4.467953 15.726046 2.485866 16.342455 3.409791 9.490438 8.098468 12.184102 5.577675 10.528103 7.954210 9.941308 7.103561 11.830376 6.796900 11.310171 5.769369 14.270359 3.190899 16.554630 1.527274 16.585084 0.000000 10.595067 11.935992 6.316939 7.443047 8.110723 9.996256 4.574281 6.244208 6.991530 8.583862 7.001879 8.858344 2.164920 2.710438 3.410345 4.937387 1.090861 2.974304 3.414126 3.798893 2.152643 4.163316 3.898232 4.793057 5.866481 7.309672 8.341339 9.738783 8.898621 10.410152 0.000000 11.935981 10.594979 7.443021 6.316932 9.996203 8.110706 6.244208 4.574281 8.583819 6.991529 8.858311 7.001863 2.710437 2.164921 4.937385 3.410345 2.974302 1.090861 3.798892 3.414126 4.163315 2.152643 4.793054 3.898232 7.309670 5.866480 9.738696 8.341350 10.410207 8.898496 2.760154 0.000000 8.839496 10.790495 4.574373 6.705690 8.489066 10.102216 4.642854 6.276513 6.517482 8.373506 7.322697 8.935486 2.164608 2.712087 3.403576 4.937598 3.415537 3.801661 1.091581 2.976166 3.894878 4.792612 2.152420 4.167402 5.047946 6.964750 7.273918 9.308179 7.510062 9.330656 4.317068 4.186808 0.000000 10.790716 8.839413 6.705739 4.574362 10.102307 8.489047 6.276515 4.642852 8.373560 6.517475 8.935557 7.322678 2.712089 2.164608 4.937601 3.403576 3.801663 3.415539 2.976168 1.091581 4.792615 3.894879 4.167404 2.152421 6.964761 5.047939 9.308254 7.273922 9.330888 7.509940 4.186810 4.317069 2.761409 0.000000 8.721199 14.143896 4.847577 9.648992 5.699111 12.426633 2.637222 8.612339 4.859330 10.963367 4.639175 11.277131 3.412780 4.647832 2.180681 7.243555 2.150136 5.155957 3.891581 5.674943 1.088309 6.477107 3.433939 6.902144 4.033669 9.634924 6.312390 12.077341 6.992210 12.649340 2.470596 4.759179 4.983153 5.712409 0.000000 14.143916 8.721139 9.648976 4.847574 12.426597 5.699098 8.612341 2.637223 10.963335 4.859330 11.277111 4.639162 4.647833 3.412782 7.243555 2.180682 5.155957 2.150136 5.674943 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9.467236 5.023153 11.902955 5.515509 12.181716 5.012833 6.070655 2.484301 4.545250 4.350788 8.045718 0.000000 13.666412 6.950284 9.186201 2.249348 12.626284 6.320294 8.754654 2.757796 10.890149 4.221838 11.361128 5.110556 4.714487 3.464556 7.370354 2.178937 5.915542 3.918102 5.088035 2.177868 7.126913 3.441222 6.456644 1.091478 9.467235 2.769570 11.902996 5.023168 12.182006 5.515378 6.070655 5.012834 4.545249 2.484301 8.045719 4.350788 6.969615 0.000000 6.464525 16.249852 3.222052 11.569686 3.315190 14.230444 1.028707 10.523187 2.407844 12.857005 2.088679 13.002117 4.816707 6.278875 2.108259 9.117166 3.976188 6.963030 4.549125 7.263048 2.574332 8.363535 3.404936 8.622504 2.032740 11.540545 3.886883 14.082150 4.671128 14.608388 4.647825 6.560938 5.511123 7.108334 2.333222 8.992765 3.773329 9.413231 0.000000 16.250018 6.464493 11.569674 3.222052 14.230450 3.315179 10.523186 1.028708 12.856997 2.407841 13.002121 2.088669 6.278874 4.816706 9.117165 2.108259 6.963029 3.976187 7.263046 4.549125 8.363534 2.574331 8.622502 3.404936 11.540542 2.032740 14.082127 3.886881 14.608612 4.671081 6.560938 4.647824 7.108332 5.511122 8.992765 2.333220 9.413230 3.773329 10.919144 0.000000 2.966609 18.312125 2.489691 13.876728 3.715248 17.190591 3.961553 13.352845 2.099382 15.544844 3.345197 15.933924 7.742221 9.166091 5.101543 11.948732 7.542113 10.169431 6.731147 9.737917 6.347614 11.502105 5.352140 11.123599 2.648226 14.136261 1.100620 16.587555 2.175898 16.833552 8.484661 10.006196 7.161192 9.212845 6.535396 12.291617 4.690894 11.657445 4.324452 13.930670 0.000000 2.954576 19.625025 3.824930 15.076747 2.368020 18.171323 4.426173 14.366407 2.092717 16.631034 2.626812 16.921783 8.621250 10.098221 5.792439 12.947137 8.137375 10.977021 7.821867 10.826508 6.800601 12.359223 6.418067 12.229020 3.397424 15.245181 1.102996 17.745841 2.181858 18.088168 8.944299 10.672081 8.427344 10.393176 6.692773 13.068122 5.982613 12.847982 4.365412 14.870003 1.809341 0.000000 18.312539 2.966612 13.876839 2.489761 17.190811 3.715239 13.352969 3.961593 15.544998 2.099383 15.934111 3.345197 9.166201 7.742324 11.948853 5.101616 10.169568 7.542201 9.738005 6.731252 11.502245 6.347686 11.123695 5.352234 14.136372 2.648238 16.587713 1.100620 16.834009 2.175899 10.006349 8.484744 9.212905 7.161306 12.291772 6.535450 11.657525 4.690987 13.930811 4.324475 16.346833 17.525733 0.000000 19.625352 2.954573 15.076787 3.824964 18.171481 2.368007 14.366487 4.426195 16.631124 2.092715 16.921916 2.626809 10.098290 8.621313 12.947213 5.792482 10.977128 8.137427 10.826541 7.821932 12.359330 6.800642 12.229061 6.418124 15.245239 3.397429 17.745918 1.102996 18.088557 2.181858 10.672218 8.944346 10.393172 8.427417 13.068253 6.692801 12.848000 5.982671 14.870106 4.365423 17.525642 18.634500 1.809341 0.000000 2.428381 18.156809 2.924068 13.623579 4.243764 17.227340 4.312941 13.324176 2.803953 15.445484 3.876607 15.953269 7.822899 9.202921 5.326993 11.930133 7.661199 10.349877 6.825270 9.586927 6.530283 11.638775 5.518390 10.964684 3.141698 14.001015 2.197906 16.400440 1.098885 16.789489 8.581342 10.333611 7.232650 8.911589 6.740104 12.517179 4.884076 11.382654 4.696518 13.986333 2.507205 3.105688 16.009573 17.320686 0.000000 2.427340 19.470487 4.119694 14.831728 3.120641 18.193293 4.730846 14.326882 2.792250 16.525485 3.263154 16.927152 8.680945 10.118794 5.979407 12.917092 8.232412 11.131494 7.893286 10.678206 6.955669 12.473573 6.548405 12.071952 3.787628 15.107193 2.206156 17.558510 1.099352 18.037614 9.018895 10.966986 8.480764 10.114549 6.874958 13.267607 6.130071 12.586684 4.718933 14.909175 3.106957 2.536061 17.197948 18.428333 1.818929 0.000000 18.156622 2.428381 13.623194 2.923912 17.227015 4.243788 13.323842 4.312847 15.445123 2.803958 15.952943 3.876618 9.202625 7.822627 11.929807 5.326808 10.349607 7.660956 9.586587 6.825006 11.638487 6.530084 10.964334 5.518166 14.000656 3.141682 16.400046 2.197907 16.789380 1.098885 10.333380 8.581096 8.911225 7.232378 12.516908 6.739940 11.382283 4.883875 13.986017 4.696463 16.009031 17.320204 2.507204 3.105689 15.988147 17.292604 0.000000 19.470240 2.427340 14.831299 4.119567 18.192922 3.120671 14.326524 4.730740 16.525081 2.792249 16.926788 3.263160 10.118480 8.680660 12.916744 5.979213 11.131212 8.232146 10.677842 7.893023 12.473269 6.955446 12.071576 6.548186 15.106804 3.787605 17.558057 2.206157 18.037463 1.099352 10.966751 9.018618 10.114160 8.480498 13.267325 6.874761 12.586281 6.129888 14.908836 4.718860 17.197338 18.427780 3.106957 2.536063 17.292572 18.508188 1.818929 0.000000 0.4265828 0.0246357 0.0234440 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= 291 291 291 291 291 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 25200 NPrTT= 127942 LenC2= 15605 LenP2D= 47513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 4.40D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 290 290 290 290 290 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -2243.69064068989 -2243.02226493377 0.668375756114 -2243.88865481978 -0.866389886010 -2244.25692902709 -0.368274207302 -2244.27477412114 -0.017845094049 -2244.29344193885 -0.018667817711 -2244.29633846496 -0.002896526115 -2244.29682276187 -0.000484296907 -2244.29687980425 -0.000057042384 -2244.29688709696 -0.000007292702 -2244.29708875211 -0.000201655159 -2244.29709713208 -0.000008379970 -2244.29709441892 0.000002713167 -2244.29709787559 -0.000003456671 -2244.29709801101 -0.000000135417 -2244.29709801888 -0.000000007872 -2244.29709801947 -0.000000000595 -2244.29709801942 0.000000000055 -2244.29709801954 -0.000000000126 -2244.29709802 19 2.237199184420e+03 -1.081796112043e+04 3.566192564159e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 394582 IEndB= 394582 NGot= 939524096 MDV= 939270411 LenX= 939270411 LenY= 939146066 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. -4.80398137e-06 -1.21878824e+00 9.22382880e-05 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 17 17 8 8 8 8 7 7 7 7 7 7 6 6 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 0.024803086 0.024113087 -0.013030422 -0.024803907 0.024113919 0.013027944 -0.014708954 0.054352955 -0.030391683 0.014707712 0.054348807 0.030402928 0.123631686 -0.012783152 0.014808976 -0.123631240 -0.012776751 -0.014825021 0.004043808 0.005566582 -0.002154201 -0.004044160 0.005564839 0.002160115 -0.004867797 0.032990269 -0.026644804 0.004866798 0.032986900 0.026653022 -0.125668461 -0.019170085 0.005590290 0.125668047 -0.019177166 -0.005575092 -0.009514529 0.000202437 -0.000710699 0.009514017 0.000201168 0.000710014 0.020407813 -0.004641883 0.003533079 -0.020407678 -0.004643602 -0.003532206 -0.002062933 -0.007603537 0.000808459 0.002064294 -0.007602414 -0.000808663 -0.001937373 0.004494070 0.000643934 0.001936813 0.004494890 -0.000643471 0.003090177 -0.000835092 0.000198053 -0.003091046 -0.000835529 -0.000198376 0.004691298 0.014586434 -0.007511517 -0.004690352 0.014585976 0.007513417 0.012026000 -0.062836943 0.034049977 -0.012023937 -0.062824179 -0.034078267 0.001204434 -0.008671003 -0.008651727 -0.001205928 -0.008672198 0.008652580 -0.024266766 -0.009722971 0.017469353 0.024268365 -0.009723472 -0.017466898 -0.002025928 -0.001823641 0.001393312 0.002025842 -0.001823422 -0.001393463 -0.001599302 0.001345724 -0.001335536 0.001599184 0.001345432 0.001335528 0.004018707 -0.003613304 0.002451071 -0.004018339 -0.003612750 -0.002450873 -0.001214020 -0.004456946 0.002143815 0.001214297 -0.004456802 -0.002144257 0.006181563 0.005033730 -0.001913975 -0.006182120 0.005032209 0.001914870 0.000109972 -0.001475522 0.009700028 -0.007749789 0.001250293 0.005151882 -0.000108986 -0.001475097 -0.009700248 0.007750372 0.001250319 -0.005150443 0.005611520 -0.004583204 -0.001574575 0.000295781 -0.001718065 -0.003611660 -0.005611829 -0.004583168 0.001573661 -0.000296212 -0.001718136 0.003611769 0.125668461 0.025526690 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2244.34663516397 -2244.34671681987 -0.000081655903 -2244.34671191323 0.000004906635 -2244.34671985824 -0.000007945004 -2244.34691649506 -0.000196636825 -2244.34689794783 0.000018547236 -2244.34692221564 -0.000024267813 -2244.34692434522 -0.000002129579 -2244.34692515696 -0.000000811738 -2244.34692517589 -0.000000018937 -2244.34692517590 -0.000000000006 -2244.34692517602 -0.000000000119 -2244.34692518 12 2.235782511867e+03 -1.073753460687e+04 3.526689242964e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 394582 IEndB= 394582 NGot= 939524096 MDV= 939270411 LenX= 939270411 LenY= 939146066 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V 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8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 47 H 1S 2S 48 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|47 H 1S|2S|48 H 1S|2S 0.74383 1.22403 0.97405 1.01222 1.08462 0.92637 1.79084 1.79477 1.80167 0.22859 0.22829 0.22775 0.76830 0.81799 0.90562 0.73477 0.81636 0.95707 0.74383 1.22403 0.97405 1.01222 1.08462 0.92637 1.79084 1.79477 1.80167 0.22859 0.22829 0.22775 0.76829 0.81799 0.90563 0.73474 0.81637 0.95709 1.13253 0.85917 0.97497 0.85976 1.29403 1.03371 1.05153 0.42943 0.23158 0.38362 1.13253 0.85917 0.97497 0.85976 1.29403 1.03369 1.05154 0.42943 0.23158 0.38361 1.13274 0.85884 0.99306 0.93007 0.97645 1.31217 1.00329 0.21297 0.44125 0.36654 1.13274 0.85884 0.99306 0.93007 0.97645 1.31216 1.00330 0.21297 0.44125 0.36654 1.15908 0.83116 0.82071 0.74687 0.97513 1.01000 1.15372 0.14665 0.17903 0.44874 1.15908 0.83116 0.82071 0.74687 0.97513 1.01002 1.15370 0.14665 0.17905 0.44872 1.15945 0.83069 0.84671 0.73693 0.97183 0.93072 1.10183 0.16170 0.05486 0.39742 1.15945 0.83069 0.84672 0.73693 0.97183 0.93073 1.10182 0.16170 0.05489 0.39740 1.16042 0.82970 0.95334 0.84699 1.01827 0.89526 0.79271 0.07260 0.15570 0.23704 1.16042 0.82970 0.95334 0.84699 1.01828 0.89526 0.79271 0.07260 0.15571 0.23702 1.17435 0.81386 0.75301 0.45566 0.90705 0.91017 0.78721 -0.12137 -0.22334 0.17569 1.17435 0.81386 0.75301 0.45566 0.90705 0.91016 0.78722 -0.12137 -0.22330 0.17565 1.17438 0.81409 0.76455 0.31370 0.79879 0.95090 0.82373 -0.09132 -0.20073 0.16901 1.17438 0.81409 0.76455 0.31370 0.79879 0.95089 0.82374 -0.09132 -0.20070 0.16898 1.17437 0.81400 0.75054 0.56130 0.92054 0.91962 0.77457 0.07827 0.15356 0.22798 1.17437 0.81400 0.75054 0.56130 0.92055 0.91961 0.77458 0.07828 0.15357 0.22797 1.17438 0.81396 0.74968 0.58354 0.92566 0.91872 0.76840 0.07978 0.14547 0.22782 1.17438 0.81396 0.74968 0.58354 0.92566 0.91871 0.76842 0.07978 0.14548 0.22781 1.17433 0.81406 0.74541 0.56930 0.92800 0.90438 0.79674 0.16241 0.12617 0.24956 1.17433 0.81406 0.74541 0.56930 0.92800 0.90437 0.79674 0.16241 0.12618 0.24955 1.17434 0.81402 0.74877 0.56889 0.92701 0.92356 0.77798 0.05112 0.14466 0.23213 1.17434 0.81402 0.74877 0.56889 0.92701 0.92355 0.77799 0.05112 0.14467 0.23212 1.17444 0.81439 0.79423 0.12221 0.83293 0.86868 0.80179 0.07074 0.06334 0.15110 1.17444 0.81439 0.79423 0.12220 0.83293 0.86868 0.80179 0.07075 0.06333 0.15111 1.17429 0.81426 0.73739 0.61991 0.86212 0.87095 0.91529 0.11316 0.10833 0.11736 1.17429 0.81426 0.73739 0.61991 0.86212 0.87094 0.91530 0.11318 0.10831 0.11736 1.17445 0.81415 0.73576 0.76383 0.82432 0.85544 0.90991 0.17216 0.17416 0.14618 1.17445 0.81415 0.73576 0.76383 0.82431 0.85543 0.90992 0.17216 0.17415 0.14619 0.51641 0.24459 0.51641 0.24459 0.51597 0.24296 0.51597 0.24296 0.51468 0.25453 0.51468 0.25453 0.50699 0.19529 0.50699 0.19529 0.47934 0.17014 0.47934 0.17014 0.50406 0.21910 0.50341 0.22401 0.50406 0.21911 0.50341 0.22401 0.50836 0.19663 0.50910 0.21264 0.50836 0.19662 0.50910 0.21264 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 47 48 Cl Cl O O O O N N N N N N C C 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 -0.037132 -0.037132 -0.250309 -0.250311 -0.227374 -0.227374 -0.471088 -0.471088 -0.192144 -0.192144 0.037984 0.037984 0.367699 0.367699 0.482900 0.482900 -0.374767 -0.374767 -0.387396 -0.387396 -0.470365 -0.470364 -0.362495 -0.362495 0.306140 0.306140 -0.333075 -0.333071 -0.570347 -0.570348 0.238995 0.238995 0.241064 0.241064 0.230786 0.230786 0.297723 0.297722 0.350522 0.350523 0.276833 0.272575 0.276829 0.272575 0.295011 0.278261 0.295014 0.278260 0.00000 1.25268757e-05 -1.26790035e+00 1.51454933e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -3.2227 0.0004 3.2227 -257.0889 -197.4911 -187.4966 0.0007 1.0717 -0.0003 -43.0633 16.5345 26.5289 0.0007 1.0717 -0.0003 -0.0168 -178.9479 0.0088 -0.0024 -150.4377 0.0568 0.0057 -38.6809 0.0070 13.0869 -59419.6664 -2945.9106 -385.1159 -0.0275 -613.1484 -0.0507 0.0290 -62.7980 0.0270 -10228.4458 -7823.2609 -550.5038 -0.0359 -42.0813 -0.0157 0 -2244.3469252 8.571E-9 4.772E-5 -32.0165327,12.2929611,19.7235715,0.0005465,0.7968193,-0.0002014 C01 [X(C18H18Cl2N6O4)] 0.0000125 -1.2679003 0.0001515 @ -0.000021568 -0.000017928 -0.000002918 0.000021464 -0.000017853 0.000003055 -0.000001114 -0.000033246 0.000016445 0.000001227 -0.000036484 -0.000000380 0.000185422 -0.000087333 0.000051124 -0.000185418 -0.000087613 -0.000052141 0.000093076 0.000023363 -0.000000730 -0.000092372 0.000021426 0.000010650 -0.000039160 -0.000058949 0.000047779 0.000039957 -0.000060812 -0.000038679 -0.000176970 0.000151063 -0.000069489 0.000175887 0.000150787 0.000071868 0.000089075 -0.000007901 -0.000001810 -0.000089057 -0.000007915 0.000001910 -0.000110746 -0.000014955 0.000013971 0.000110669 -0.000015599 -0.000011223 0.000034636 -0.000042139 -0.000022076 -0.000034728 -0.000042019 0.000021576 0.000045413 0.000053960 0.000012585 -0.000045440 0.000054103 -0.000012796 -0.000006049 -0.000000348 -0.000000463 0.000006059 -0.000000400 0.000000763 -0.000025288 -0.000028414 0.000004933 0.000025230 -0.000028673 -0.000004790 -0.000019695 0.000041600 -0.000035848 0.000019124 0.000050176 -0.000005005 -0.000012529 -0.000000402 -0.000030155 0.000012962 -0.000001099 0.000031367 -0.000001826 -0.000001783 0.000026877 0.000002220 -0.000001997 -0.000027045 -0.000007437 0.000039611 0.000003236 0.000007461 0.000039652 -0.000003331 -0.000009582 -0.000034342 0.000002384 0.000009583 -0.000034317 -0.000002434 0.000002339 0.000025573 0.000001138 -0.000002333 0.000025556 -0.000001019 0.000018506 0.000002591 0.000002640 -0.000018553 0.000002742 -0.000002716 -0.000015182 -0.000027037 0.000001308 0.000015115 -0.000027093 -0.000000934 0.000001321 0.000014296 0.000004102 0.000026414 -0.000011696 0.000002150 -0.000001463 0.000014673 -0.000004203 -0.000026624 -0.000011435 -0.000001811 0.000001507 0.000011648 0.000003503 0.000010445 0.000002769 -0.000005187 -0.000001491 0.000011506 -0.000003446 -0.000010487 0.000002689 0.000005268 435.1363999999997 AuxInfo=1/0/N:17,19,18,20,21,23,22,24,29,30,27,28,13,14,15,16,25,26,1,2,7,8,11,12,9,10,3,4,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,24.2,27.1,28.1,29.1,30.1/rA:48ClClO1O1O1O1NNNNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s9;s6s10;;s13;s7;s8;s13;s14;s13;s14;s15s17;s16s18;s15s19;s16s20;s3s7s9;s4s8s10;s9;s10;s1s27;s2s28;s17;s18;s19;s20;s21;s22;s23;s24;s7;s8;s27;s27;s28;s28;s29;s29;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000262477 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H18Cl2N6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 435.1363999999997 0 1 AuxInfo=1/0/N:17,19,18,20,21,23,22,24,29,30,27,28,13,14,15,16,25,26,1,2,7,8,11,12,9,10,3,4,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,24.2,27.1,28.1,29.1,30.1/rA:48ClClO1O1O1O1NNNNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s9;s6s10;;s13;s7;s8;s13;s14;s13;s14;s15s17;s16s18;s15s19;s16s20;s3s7s9;s4s8s10;s9;s10;s1s27;s2s28;s17;s18;s19;s20;s21;s22;s23;s24;s7;s8;s27;s27;s28;s28;s29;s29;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13191.inp" -scrdir="/scratch/" chk=000262477-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000262477 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 35 35 16 16 16 16 14 14 14 14 14 14 12 12 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 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 3 3 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000185 0.000048 0.008227 0.001642 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.304110e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2730.7158791712 352 816 352 117 117 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 48 48 48 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 0 0 435.1363999999997 AuxInfo=1/0/N:17,19,18,20,21,23,22,24,29,30,27,28,13,14,15,16,25,26,1,2,7,8,11,12,9,10,3,4,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,24.2,27.1,28.1,29.1,30.1/rA:48ClClO1O1O1O1NNNNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s9;s6s10;;s13;s7;s8;s13;s14;s13;s14;s15s17;s16s18;s15s19;s16s20;s3s7s9;s4s8s10;s9;s10;s1s27;s2s28;s17;s18;s19;s20;s21;s22;s23;s24;s7;s8;s27;s27;s28;s28;s29;s29;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 20.356426 0.000000 4.781399 15.901306 0.000000 15.901561 4.781341 11.415280 0.000000 4.812570 19.498445 4.606383 14.818025 0.000000 19.498592 4.812576 14.817955 4.606379 17.539398 0.000000 6.243921 15.601281 2.370909 10.948360 3.908101 13.836707 0.000000 15.601472 6.243877 10.948356 2.370910 13.836729 3.908093 10.053530 0.000000 4.135352 17.729806 2.347750 13.116682 2.262328 16.165952 2.364362 12.356588 0.000000 17.730014 4.135353 13.116658 2.347749 16.165990 2.262327 12.356585 2.364360 14.633313 0.000000 5.019129 18.226297 3.588860 13.552861 1.274554 16.314752 2.633879 12.589879 1.403342 14.914100 0.000000 18.226458 5.019130 13.552814 3.588856 16.314756 1.274554 12.589864 2.633871 14.914074 1.403342 15.083694 0.000000 10.044060 11.450587 5.410424 6.795844 8.110099 9.583004 4.283612 5.770889 6.592799 8.076482 6.848702 8.326182 0.000000 11.450748 10.043917 6.795841 5.410428 9.583024 8.110081 5.770889 4.283612 8.076485 6.592797 8.326197 6.848688 1.487439 0.000000 7.421705 14.202523 3.023995 9.547282 5.299670 12.428580 1.422328 8.633764 3.744370 10.934688 4.027168 11.178077 2.862969 4.350404 0.000000 14.202708 7.421614 9.547279 3.023997 12.428604 5.299656 8.633765 1.422328 10.934692 3.744368 11.178094 4.027156 4.350405 2.862969 7.213353 0.000000 9.834521 12.557462 5.418146 7.900296 7.278016 10.268804 3.723736 6.611529 6.085279 8.961614 6.064067 9.045961 1.423242 2.537054 2.451347 5.234716 0.000000 12.557584 9.834388 7.900280 5.418147 10.268795 7.277994 6.611529 3.723735 8.961599 6.085274 9.045957 6.064050 2.537054 1.423241 5.234715 2.451348 3.033790 0.000000 9.012691 11.869716 4.315530 7.282534 7.674167 10.506824 3.768750 6.634855 5.873403 8.834845 6.401137 9.239850 1.422173 2.537527 2.441001 5.232052 2.430279 3.781936 0.000000 11.869931 9.012562 7.282544 4.315535 10.506874 7.674155 6.634855 3.768750 8.834865 5.873404 9.239884 6.401127 2.537527 1.422173 5.232052 2.441002 3.781936 2.430279 3.036959 0.000000 8.620005 13.870670 4.419306 9.194051 5.873236 11.670667 2.425769 7.998655 4.755732 10.344560 4.662278 10.447385 2.465395 3.829958 1.420343 6.608971 1.404893 4.417207 2.807030 4.961582 0.000000 13.870808 8.619897 9.194035 4.419307 11.670663 5.873215 7.998655 2.425769 10.344547 4.755726 10.447385 4.662261 3.829958 2.465394 6.608970 1.420343 4.417208 1.404893 4.961581 2.807030 5.810938 0.000000 7.661219 13.250085 2.956914 8.669529 6.363401 11.887079 2.503252 8.023755 4.482393 10.238908 5.099439 10.622044 2.477413 3.839358 1.419482 6.613161 2.826649 4.972919 1.407473 4.423234 2.451296 6.244876 0.000000 13.250307 7.661117 8.669537 2.956919 11.887127 6.363391 8.023756 2.503252 10.238927 4.482394 10.622077 5.099431 3.839359 2.477414 6.613161 1.419482 4.972920 2.826649 4.423234 1.407473 6.244878 2.451296 5.819556 0.000000 4.977208 16.285901 1.260098 11.695200 3.583599 14.837360 1.375827 11.001189 1.461568 13.252787 2.443483 13.578831 5.272056 6.739736 2.510415 9.580983 4.951098 7.706237 4.448552 7.433394 3.742493 9.065321 3.046134 8.837821 0.000000 16.286125 4.977205 11.695203 1.260098 14.837400 3.583598 11.001190 1.375826 13.252800 1.461569 13.578858 2.443481 6.739737 5.272057 9.580983 2.510415 7.706239 4.951098 7.433395 4.448553 9.065323 3.742492 8.837821 3.046135 11.860025 0.000000 2.779602 18.683296 2.816848 14.140576 2.755712 17.374659 3.738903 13.532447 1.480293 15.765397 2.535298 16.115514 7.817595 9.281486 5.036618 12.114229 7.447973 10.244089 6.936095 9.925232 6.162403 11.607179 5.529364 11.328931 2.546292 14.360713 0.000000 18.683536 2.779601 14.140549 2.816853 17.374727 2.755711 13.532452 3.738905 15.765409 1.480293 16.115562 2.535299 9.281489 7.817599 12.114233 5.036620 10.244123 7.447972 9.925206 6.936103 11.607210 6.162401 11.328908 5.529372 14.360701 2.546294 16.842124 0.000000 1.882130 18.995904 3.380720 14.430312 3.473967 17.883275 4.482851 13.996701 2.484929 16.173935 3.389705 16.612726 8.364741 9.796270 5.687155 12.586766 8.057434 10.860211 7.443576 10.301321 6.819803 12.192083 6.077141 11.697302 3.315986 14.742931 1.538065 17.182353 0.000000 18.995824 1.882130 14.430013 3.380619 17.883052 3.473986 13.996459 4.482780 16.173668 2.484932 16.612499 3.389712 9.796057 8.364546 12.586529 5.687020 10.860028 8.057254 10.301063 7.443393 12.191884 6.819652 11.697037 6.076987 14.742662 3.315974 17.182054 1.538065 17.576674 0.000000 10.743476 12.471429 6.445839 7.874889 7.863444 9.811622 4.582713 6.344770 6.907301 8.685262 6.710304 8.630053 2.185658 2.759859 3.435019 5.057084 1.095239 2.763064 3.430518 4.082398 2.157659 4.056828 3.921369 5.063717 5.881482 7.529918 8.319593 10.026053 8.930967 10.741219 0.000000 12.471506 10.743333 7.874861 6.445838 9.811585 7.863415 6.344770 4.582712 8.685231 6.907293 8.630031 6.710283 2.759859 2.185657 5.057082 3.435019 2.763063 1.095239 4.082398 3.430518 4.056826 2.157659 5.063716 3.921370 7.529917 5.881481 10.025994 8.319588 10.741362 8.930781 2.259446 0.000000 9.381023 11.198769 4.733347 6.730466 8.515325 10.242015 4.651584 6.381655 6.575963 8.445507 7.253141 8.980414 2.181067 2.755057 3.424304 5.046030 3.428558 4.078132 1.095413 2.761494 3.901971 5.044848 2.154202 4.053993 5.117784 7.020471 7.491694 9.434037 7.938507 9.698635 4.346525 4.590215 0.000000 11.199023 9.380894 6.730492 4.733355 10.242089 8.515317 6.381655 4.651584 8.445543 6.575967 8.980464 7.253134 2.755056 2.181067 5.046030 3.424304 4.078131 3.428557 2.761495 1.095412 5.044848 3.901970 4.053994 2.154202 7.020471 5.117786 9.434092 7.491707 9.698921 7.938323 4.590213 4.346525 2.255101 0.000000 8.715785 14.720092 4.921587 10.050995 5.413764 12.266102 2.636049 8.716587 4.724330 11.067906 4.307736 11.073194 3.453988 4.704734 2.185635 7.366623 2.168844 5.078848 3.904171 5.904965 1.097194 6.447792 3.447181 7.128265 4.009792 9.843202 6.195082 12.370797 6.882786 13.017072 2.475745 4.542634 4.999163 6.054107 0.000000 14.720204 8.715687 10.050973 4.921586 12.266080 5.413738 8.716587 2.636048 11.067883 4.724322 11.073182 4.307716 4.704734 3.453988 7.366622 2.185635 5.078849 2.168845 5.904964 3.904171 6.447792 1.097195 7.128263 3.447181 9.843200 4.009791 12.370749 6.195075 13.017250 6.882655 4.542636 2.475745 6.054107 4.999162 6.958778 0.000000 6.950365 13.666156 2.249338 9.186183 6.320295 12.626219 2.757796 8.754654 4.221832 10.890119 5.110558 11.361085 3.464556 4.714486 2.178937 7.370353 3.918102 5.915542 2.177867 5.088035 3.441222 7.126912 1.091478 6.456644 2.769567 9.467235 5.023153 11.902955 5.515509 12.181716 5.012834 6.070655 2.484301 4.545249 4.350788 8.045718 0.000000 13.666411 6.950285 9.186200 2.249348 12.626284 6.320294 8.754654 2.757797 10.890148 4.221838 11.361127 5.110557 4.714486 3.464557 7.370353 2.178938 5.915542 3.918102 5.088035 2.177867 7.126913 3.441222 6.456643 1.091478 9.467235 2.769570 11.902996 5.023168 12.182005 5.515379 6.070654 5.012834 4.545248 2.484301 8.045718 4.350788 6.969614 0.000000 6.464525 16.249852 3.222052 11.569686 3.315189 14.230445 1.028707 10.523187 2.407844 12.857005 2.088678 13.002117 4.816708 6.278875 2.108260 9.117167 3.976188 6.963030 4.549125 7.263049 2.574333 8.363536 3.404937 8.622505 2.032740 11.540545 3.886882 14.082151 4.671127 14.608389 4.647826 6.560938 5.511123 7.108333 2.333222 8.992765 3.773329 9.413231 0.000000 16.250018 6.464493 11.569674 3.222053 14.230450 3.315179 10.523186 1.028708 12.856997 2.407841 13.002121 2.088668 6.278874 4.816707 9.117165 2.108259 6.963030 3.976187 7.263047 4.549125 8.363535 2.574331 8.622502 3.404937 11.540542 2.032739 14.082128 3.886881 14.608612 4.671081 6.560938 4.647824 7.108332 5.511123 8.992765 2.333220 9.413230 3.773330 10.919144 0.000000 2.966609 18.312125 2.489691 13.876728 3.715248 17.190591 3.961553 13.352845 2.099383 15.544845 3.345198 15.933924 7.742222 9.166091 5.101543 11.948733 7.542113 10.169431 6.731147 9.737917 6.347615 11.502105 5.352141 11.123600 2.648226 14.136261 1.100620 16.587556 2.175898 16.833553 8.484662 10.006196 7.161193 9.212845 6.535396 12.291617 4.690895 11.657445 4.324452 13.930671 0.000000 2.954577 19.625024 3.824930 15.076747 2.368020 18.171322 4.426172 14.366407 2.092717 16.631034 2.626812 16.921783 8.621250 10.098221 5.792439 12.947137 8.137374 10.977021 7.821866 10.826508 6.800600 12.359222 6.418067 12.229020 3.397424 15.245180 1.102996 17.745841 2.181858 18.088167 8.944299 10.672080 8.427344 10.393176 6.692773 13.068122 5.982613 12.847981 4.365411 14.870003 1.809341 0.000000 18.312539 2.966612 13.876838 2.489761 17.190811 3.715239 13.352970 3.961593 15.544998 2.099384 15.934111 3.345197 9.166202 7.742325 11.948853 5.101616 10.169568 7.542201 9.738006 6.731252 11.502245 6.347687 11.123695 5.352234 14.136373 2.648239 16.587713 1.100620 16.834009 2.175899 10.006349 8.484745 9.212904 7.161307 12.291772 6.535451 11.657525 4.690988 13.930812 4.324475 16.346833 17.525733 0.000000 19.625352 2.954573 15.076787 3.824964 18.171481 2.368006 14.366488 4.426195 16.631124 2.092715 16.921916 2.626809 10.098290 8.621314 12.947213 5.792482 10.977129 8.137427 10.826542 7.821932 12.359330 6.800643 12.229061 6.418124 15.245240 3.397430 17.745918 1.102996 18.088557 2.181858 10.672218 8.944346 10.393172 8.427418 13.068253 6.692802 12.848000 5.982672 14.870106 4.365423 17.525642 18.634500 1.809341 0.000000 2.428381 18.156809 2.924068 13.623579 4.243763 17.227340 4.312940 13.324175 2.803953 15.445483 3.876606 15.953268 7.822898 9.202920 5.326993 11.930132 7.661198 10.349876 6.825269 9.586927 6.530282 11.638775 5.518390 10.964683 3.141696 14.001014 2.197907 16.400439 1.098885 16.789488 8.581341 10.333610 7.232650 8.911588 6.740104 12.517178 4.884075 11.382654 4.696517 13.986333 2.507205 3.105689 16.009572 17.320686 0.000000 2.427340 19.470488 4.119695 14.831729 3.120641 18.193294 4.730846 14.326882 2.792250 16.525485 3.263154 16.927153 8.680946 10.118793 5.979408 12.917093 8.232412 11.131495 7.893286 10.678206 6.955670 12.473573 6.548405 12.071952 3.787628 15.107193 2.206157 17.558510 1.099353 18.037614 9.018895 10.966986 8.480764 10.114549 6.874958 13.267607 6.130072 12.586684 4.718933 14.909175 3.106957 2.536062 17.197949 18.428334 1.818930 0.000000 18.156622 2.428381 13.623193 2.923912 17.227014 4.243788 13.323843 4.312847 15.445123 2.803958 15.952942 3.876618 9.202624 7.822627 11.929807 5.326808 10.349607 7.660956 9.586588 6.825006 11.638487 6.530083 10.964334 5.518166 14.000657 3.141682 16.400046 2.197907 16.789379 1.098885 10.333380 8.581096 8.911225 7.232379 12.516907 6.739939 11.382283 4.883875 13.986017 4.696463 16.009031 17.320203 2.507204 3.105689 15.988147 17.292604 0.000000 19.470240 2.427339 14.831298 4.119568 18.192922 3.120672 14.326524 4.730740 16.525081 2.792250 16.926789 3.263161 10.118480 8.680660 12.916744 5.979213 11.131213 8.232146 10.677843 7.893023 12.473269 6.955447 12.071576 6.548186 15.106804 3.787606 17.558058 2.206157 18.037463 1.099352 10.966751 9.018619 10.114160 8.480499 13.267325 6.874762 12.586281 6.129888 14.908837 4.718860 17.197338 18.427779 3.106958 2.536063 17.292572 18.508188 1.818929 0.000000 C18H18Cl2N6O4 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 0 0 435.1363999999997 AuxInfo=1/0/N:17,19,18,20,21,23,22,24,29,30,27,28,13,14,15,16,25,26,1,2,7,8,11,12,9,10,3,4,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,24.2,27.1,28.1,29.1,30.1/rA:48ClClO1O1O1O1NNNNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s9;s6s10;;s13;s7;s8;s13;s14;s13;s14;s15s17;s16s18;s15s19;s16s20;s3s7s9;s4s8s10;s9;s10;s1s27;s2s28;s17;s18;s19;s20;s21;s22;s23;s24;s7;s8;s27;s27;s28;s28;s29;s29;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4265828 0.0246357 0.0234440 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= 25200 NPrTT= 127942 LenC2= 15605 LenP2D= 47513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 4.40D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 290 290 290 290 290 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -2243.68552545317 -2242.50097906020 1.184546392975 -2243.43778149240 -0.936802432201 -2243.63407529091 -0.196293798515 -2244.31494118933 -0.680865898419 -2244.32559541081 -0.010654221478 -2244.34468060036 -0.019085189553 -2244.34635854653 -0.001677946171 -2244.34669012743 -0.000331580892 -2244.34674613400 -0.000056006571 -2244.34675484115 -0.000008707157 -2244.34691440745 -0.000159566302 -2244.34691469701 -0.000000289556 -2244.34689901489 0.000015682122 -2244.34692207137 -0.000023056480 -2244.34692267866 -0.000000607293 -2244.34692268602 -0.000000007355 -2244.34692268666 -0.000000000644 -2244.34692268666 0.000000000001 -2244.34692268678 -0.000000000120 -2244.34692269 20 2.235782514494e+03 -1.073753452537e+04 3.526689209015e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 395158 IEndB= 395158 NGot= 939524096 MDV= 939269835 LenX= 939269835 LenY= 939145490 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523260 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= 510000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.75D-14 1.00D-09 XBig12= 1.98D+03 3.01D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.75D-14 1.00D-09 XBig12= 6.96D+02 6.26D+00. 144 vectors produced by pass 2 Test12= 2.75D-14 1.00D-09 XBig12= 2.55D+00 1.86D-01. 144 vectors produced by pass 3 Test12= 2.75D-14 1.00D-09 XBig12= 2.26D-03 4.12D-03. 125 vectors produced by pass 4 Test12= 2.75D-14 1.00D-09 XBig12= 6.36D-07 7.86D-05. 28 vectors produced by pass 5 Test12= 2.75D-14 1.00D-09 XBig12= 3.92D-11 4.23D-07. 3 vectors produced by pass 6 Test12= 2.75D-14 1.00D-09 XBig12= 5.85D-15 7.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 732 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 356.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 662.413 0.000 275.055 -9.625 0.007 131.900 1006.413 -0.002 661.829 -10.407 0.031 218.082 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6427.800S Wed Mar 7 13:38:32 2018 -100.70040 -100.70040 -18.82635 -18.82635 -18.78126 -18.78126 -14.15511 -14.15511 -14.11008 -14.11008 -14.07300 -14.07300 -10.07239 -10.07239 -9.97813 -9.97812 -9.97431 -9.97431 -9.97208 -9.97208 -9.93392 -9.93378 -9.93083 -9.93082 -9.92684 -9.92684 -9.92340 -9.92339 -9.92116 -9.92115 -9.17900 -9.17900 -7.00498 -7.00498 -6.99111 -6.99111 -6.99073 -6.99073 -1.08977 -1.08977 -1.00832 -1.00832 -0.91747 -0.91746 -0.89281 -0.89276 -0.80721 -0.79309 -0.78974 -0.78493 -0.73524 -0.72383 -0.71840 -0.70190 -0.69645 -0.69224 -0.66204 -0.64793 -0.62145 -0.60701 -0.59726 -0.58498 -0.58387 -0.55780 -0.54509 -0.52852 -0.52346 -0.51970 -0.50146 -0.49768 -0.48455 -0.47705 -0.46943 -0.46442 -0.46330 -0.44667 -0.44535 -0.43405 -0.41707 -0.41464 -0.41228 -0.41122 -0.40787 -0.40348 -0.40061 -0.39587 -0.39586 -0.39367 -0.38780 -0.38259 -0.38240 -0.37616 -0.36678 -0.36661 -0.36058 -0.35876 -0.35600 -0.35035 -0.33429 -0.33345 -0.31843 -0.31050 -0.28887 -0.28315 -0.28295 -0.26535 -0.26508 -0.26348 -0.26346 -0.26077 -0.26060 -0.24831 -0.24641 -0.23636 -0.22934 -0.22930 -0.20189 -0.14614 -0.14527 -0.08350 -0.06188 -0.05434 -0.05302 -0.04118 -0.03712 -0.02169 0.00126 0.04505 0.04600 0.06074 0.06583 0.07107 0.07305 0.07335 0.07730 0.08059 0.08214 0.08282 0.09102 0.09569 0.10224 0.11664 0.12318 0.12356 0.12760 0.13546 0.13593 0.14309 0.14733 0.15291 0.15751 0.16465 0.16914 0.17000 0.18182 0.18503 0.18873 0.19665 0.20050 0.20231 0.20325 0.20703 0.20860 0.21889 0.22160 0.22317 0.22842 0.22979 0.24106 0.24855 0.25751 0.26119 0.26230 0.26360 0.27189 0.27788 0.27990 0.28673 0.28816 0.29448 0.30155 0.30774 0.31112 0.31449 0.31603 0.32180 0.32426 0.33072 0.33978 0.34179 0.34381 0.34846 0.34923 0.35774 0.36034 0.36267 0.36404 0.37241 0.37846 0.37939 0.38878 0.39326 0.39720 0.40354 0.40878 0.41491 0.41799 0.42126 0.42149 0.42641 0.43498 0.44119 0.44830 0.45910 0.46066 0.46119 0.46366 0.47786 0.48603 0.49060 0.50132 0.50886 0.51714 0.51963 0.54786 0.54970 0.55205 0.57645 0.58360 0.59172 0.59453 0.59988 0.60329 0.60650 0.60847 0.61893 0.62406 0.63211 0.63222 0.63876 0.64220 0.64675 0.64872 0.66937 0.67278 0.70226 0.70367 0.70388 0.70964 0.71769 0.72683 0.72731 0.73816 0.75757 0.76279 0.76632 0.78673 0.78835 0.80116 0.80671 0.84042 0.85665 0.86298 0.86467 0.86596 0.87966 0.90229 0.91112 0.91146 0.92227 0.92349 0.92816 0.93356 0.94105 0.94160 0.95053 0.96130 0.96916 0.97807 1.01797 1.03510 1.03713 1.04400 1.05988 1.06341 1.07221 1.07335 1.07654 1.09932 1.12840 1.12987 1.13499 1.13832 1.17296 1.19111 1.19813 1.20098 1.22287 1.24829 1.25396 1.28413 1.30440 1.35642 1.36081 1.41394 1.41615 1.41935 1.43920 1.47831 1.48552 1.66986 1.67091 1.68131 1.68350 5.89429 5.89430 5.89544 5.89544 5.90987 5.91000 8.65024 8.65212 22.25484 22.35294 22.35909 22.41920 22.45992 22.46016 22.52955 22.55519 22.56118 22.57328 22.57341 22.58620 22.60748 22.69910 22.70657 22.71313 22.75607 22.78197 31.27651 31.27865 31.42344 31.42556 31.48236 31.48754 41.47130 41.47179 41.51565 41.51571 217.52467 217.52675 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 47 48 Cl Cl O O O O N N N N N N C C 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 -0.037132 -0.037132 -0.250311 -0.250311 -0.227373 -0.227374 -0.471093 -0.471093 -0.192151 -0.192150 0.037985 0.037985 0.367699 0.367699 0.482902 0.482902 -0.374765 -0.374764 -0.387398 -0.387398 -0.470367 -0.470366 -0.362493 -0.362494 0.306149 0.306147 -0.333071 -0.333066 -0.570347 -0.570348 0.238993 0.238994 0.241064 0.241065 0.230786 0.230786 0.297723 0.297722 0.350522 0.350523 0.276831 0.272575 0.276828 0.272574 0.295010 0.278261 0.295013 0.278260 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 23 24 25 26 27 28 29 30 Cl Cl O O O O N N N N N N C C C C C C C C C C C C C C C C C C -0.037132 -0.037132 -0.250311 -0.250311 -0.227373 -0.227374 -0.120571 -0.120570 -0.192151 -0.192150 0.037985 0.037985 0.367699 0.367699 0.482902 0.482902 -0.135771 -0.135770 -0.146333 -0.146334 -0.239581 -0.239581 -0.064771 -0.064772 0.306149 0.306147 0.216336 0.216336 0.002924 0.002925 0.00000 1.68396956e-05 -1.26790334e+00 1.31342696e-04 6.62413162e+02 1.41140815e-04 2.75054999e+02 -9.62522530e+00 7.49408599e-03 1.31899793e+02 -2.5150 -1.3430 -0.0010 0.0015 0.0016 3.5150 13.5944 13.9868 16.8632 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 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|A|A|A|A|A|A 13.5227 13.9805 16.8594 25.9785 32.0048 35.0308 43.9530 56.4703 63.1125 66.0216 71.0671 85.9516 90.4091 108.7123 114.5672 119.5143 134.8206 149.7769 181.9545 199.4169 209.5875 211.6394 242.9003 256.2332 283.4194 305.2614 314.1091 331.5023 342.6724 365.4668 381.4896 404.4253 409.7416 409.9470 418.7455 434.8057 453.0323 469.1562 485.6752 488.8547 522.4160 558.9545 598.8784 627.5709 639.5129 683.0553 683.1250 694.9389 702.0684 703.1107 726.0648 737.8044 744.4150 745.0610 780.6281 783.6531 790.5809 793.2548 827.2805 832.2570 834.7032 841.7040 850.7952 852.3864 853.1256 870.5791 919.9500 921.0463 952.5278 954.9577 984.3230 985.6367 990.0648 1008.3877 1025.9785 1041.5877 1042.3229 1052.8200 1052.8930 1092.5672 1093.4074 1134.7060 1135.0094 1197.5809 1207.6034 1209.1494 1209.3911 1236.6411 1237.6534 1266.3697 1267.3122 1268.7795 1273.6034 1299.3617 1308.2136 1317.3179 1324.1306 1324.3711 1352.1669 1358.0633 1359.8916 1373.2291 1379.0008 1379.9917 1423.0847 1425.4658 1438.7881 1438.8239 1455.9170 1455.9241 1493.3814 1507.6844 1520.7101 1533.5003 1581.2587 1591.4121 1619.5563 1628.3833 1655.0238 1658.2007 3047.3035 3047.3061 3070.1912 3070.1990 3119.5080 3120.7026 3121.4932 3121.4951 3140.7884 3146.0128 3149.7469 3154.0610 3159.8995 3159.9067 3193.1951 3193.4629 3435.6051 3435.7530 9.0473 12.4673 11.3960 8.2064 11.2269 5.8912 5.7329 6.6916 3.9357 2.6637 3.5920 4.8984 7.7064 7.2164 10.0018 8.0268 7.1911 6.6030 6.4881 9.6538 8.7200 8.4191 8.6762 10.0670 5.9389 6.2590 4.6446 2.8915 4.0530 7.7846 7.4081 6.2789 2.9661 3.6603 4.6007 4.9815 10.2748 9.9823 8.2929 9.5833 2.8777 2.3248 7.4076 7.1482 7.0598 7.0712 6.9800 5.4339 6.6015 5.8477 3.5964 2.0582 2.6842 2.4113 1.2161 1.2577 2.2257 2.3189 5.2937 2.4694 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