Gaussian 09 GINC-KIMIK2027 CBGUSER 000236391 EM64L-G09RevD.01 16-Dec-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 331.6871999999998 0 1 AuxInfo=1/0/N:11,7,5,4,25,24,23,6,22,21,20,19,10,14,9,8,17,15,16,13,12,18,1,3,2/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:46ClOO1CCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s8;s8;s7;s2;s1s9s12;s10s12;;s15;s15;s2s3s16;s16;s15;s17;s17;s19s21;s20;s22s24;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s11;s11;s14;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21476.inp" -scrdir="/scratch/" chk=000236391.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 000236391 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 35 16 16 12 12 12 12 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 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 14 15 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 24 24 25 13 12 18 18 5 6 26 27 7 28 29 8 30 31 11 32 33 9 10 13 34 14 35 36 37 38 13 14 39 16 17 20 18 19 21 22 23 40 24 41 23 42 25 43 44 25 45 46 1.7124 1.394 1.4101 1.202 1.5334 1.5374 1.108 1.1077 1.5354 1.1071 1.107 1.5035 1.1092 1.1094 1.5269 1.1078 1.1079 1.4054 1.4056 1.3931 1.0903 1.3964 1.09 1.0959 1.0959 1.096 1.4033 1.3978 1.0889 1.438 1.4219 1.4316 1.4801 1.3818 1.4299 1.4322 1.42 1.0954 1.3717 1.0958 1.3733 1.091 1.3713 1.0893 1.0895 1.4257 1.0901 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 12 5 5 5 6 6 26 4 4 4 7 7 28 4 4 4 8 8 30 5 5 5 11 11 32 6 6 9 8 8 13 8 8 14 7 7 7 36 36 37 2 2 13 1 1 9 10 10 12 16 16 17 15 15 18 15 15 21 2 2 3 16 16 23 15 15 24 17 17 23 17 17 25 19 19 21 20 20 25 22 22 24 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 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 18 6 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 11 32 33 32 33 33 9 10 10 13 34 34 14 35 35 36 37 38 37 38 38 13 14 14 9 12 12 12 39 39 17 20 20 18 19 19 21 22 22 3 16 16 23 40 40 24 41 41 23 42 42 25 43 43 21 44 44 25 45 45 24 46 46 119.6008 111.4162 110.1234 110.1411 109.6755 109.7006 105.6214 111.3448 110.0628 110.0873 109.7245 109.7445 105.724 110.6996 109.9474 109.9218 110.5634 110.5071 105.0604 111.6881 109.8936 109.8739 109.7192 109.709 105.787 119.8516 120.1915 119.9539 119.3815 120.5903 120.0279 120.9373 119.7269 119.3343 111.6661 111.1448 111.6483 107.3847 107.3964 107.3672 120.8007 117.7773 121.217 121.1252 118.8284 120.0464 118.4611 121.6081 119.9302 118.1802 123.1687 118.6512 119.9784 120.6294 119.3906 119.8229 119.4231 120.7538 120.6375 107.7707 131.575 120.6193 120.2757 119.1046 120.6701 118.9449 120.3799 120.656 118.6379 120.7061 120.5406 118.5757 120.8837 120.0875 118.8371 121.0753 120.6195 120.6386 118.7417 120.0933 121.0627 118.8438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 18 18 12 12 6 6 6 26 26 26 27 27 27 5 5 5 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 4 4 30 30 31 31 5 5 5 32 32 32 33 33 33 6 6 10 10 6 6 9 9 8 8 34 34 8 8 35 35 2 2 14 14 2 2 13 13 17 17 20 20 16 16 20 20 16 16 17 17 15 15 19 19 15 15 18 18 15 15 22 22 15 15 21 21 16 16 40 40 15 15 41 41 17 17 42 42 17 17 43 43 20 20 45 45 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 12 12 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25 25 13 14 3 16 7 28 29 7 28 29 7 28 29 8 30 31 8 30 31 8 30 31 11 32 33 11 32 33 11 32 33 9 10 9 10 9 10 36 37 38 36 37 38 36 37 38 13 34 13 34 14 35 14 35 1 12 1 12 12 39 12 39 1 9 1 9 10 39 10 39 18 19 18 19 21 22 21 22 24 41 24 41 2 3 2 3 23 40 23 40 23 42 23 42 25 43 25 43 21 44 21 44 25 45 25 45 19 44 19 44 24 46 24 46 22 46 22 46 60.8211 -124.3196 8.8543 -172.4696 -179.9661 -58.0632 58.0888 -58.0354 63.8675 -179.9805 58.0591 179.962 -63.886 179.9962 -57.5524 57.6332 57.8067 -179.7419 -64.5564 -57.7745 64.6769 179.8625 179.9923 -57.9971 58.0084 57.8935 179.9041 -64.0904 -57.8642 64.1464 -179.8481 -88.6766 90.6959 149.232 -31.3955 33.3441 -147.2833 60.0836 179.975 -60.1679 -62.0272 57.8641 177.7212 -177.8376 -57.9462 61.9109 179.7126 -0.0885 0.3385 -179.4626 -179.2717 0.2735 0.1002 179.6454 179.5652 -0.3641 -0.6325 179.4381 -0.5031 179.7767 179.9499 0.2297 -5.2972 174.6338 -179.9784 -0.0474 -174.358 5.367 0.4788 -179.7962 179.7254 -0.7409 -0.2457 179.288 0.7012 -179.4588 -179.3263 0.5137 179.5093 -1.3098 -0.4617 178.7192 -154.7866 23.6908 25.6739 -155.8487 0.2579 -179.9618 179.7943 -0.4254 -0.1861 179.7226 179.9761 -0.1152 -0.1919 179.8349 179.6465 -0.3267 0.2803 -179.8444 -179.5026 0.3728 0.0799 179.9092 -179.0892 0.7401 -0.3146 179.8129 179.7787 -0.0939 -0.1958 179.9582 179.7768 -0.0692 0.2553 -179.8953 -179.5772 0.2722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 97607 LenC2= 14490 LenP2D= 44130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.03D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00253 0.00278 0.00301 0.00353 0.00411 0.01488 0.01499 0.01660 0.01688 0.01707 0.01717 0.01848 0.01900 0.01940 0.01967 0.02003 0.02030 0.02066 0.02074 0.02078 0.02095 0.02101 0.02101 0.02124 0.02128 0.02139 0.02175 0.02228 0.02240 0.02278 0.02993 0.03443 0.03483 0.03507 0.04110 0.04776 0.04785 0.04816 0.05447 0.05493 0.05558 0.06107 0.08305 0.08387 0.08398 0.09316 0.12212 0.12243 0.12261 0.12821 0.14274 0.15510 0.15999 0.16000 0.16000 0.16000 0.16002 0.16002 0.16004 0.16010 0.16023 0.16064 0.16118 0.18067 0.21576 0.21917 0.21966 0.22007 0.22096 0.22214 0.22576 0.22673 0.23023 0.23643 0.24264 0.24613 0.24850 0.24942 0.25090 0.25794 0.26788 0.28733 0.28917 0.28995 0.29486 0.29994 0.31673 0.32629 0.32677 0.32724 0.32818 0.32837 0.32850 0.32881 0.32923 0.33039 0.33751 0.34138 0.34147 0.34204 0.34343 0.34664 0.34706 0.34802 0.34836 0.34880 0.34883 0.34920 0.34945 0.35155 0.37003 0.38699 0.38846 0.39594 0.41031 0.41259 0.41561 0.41987 0.42158 0.42714 0.45017 0.45597 0.45990 0.47106 0.47335 0.48616 0.49532 0.50107 0.51971 0.54057 0.94100 RFO step: Lambda=-2.62667796D-08. 1 2 3 0.00223465 0.00000269 0.00000000 0.00000147 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 3.43439 2.68313 2.71669 2.35939 2.91859 2.93812 2.09493 2.09537 2.92138 2.09833 2.09861 2.87339 2.09400 2.09247 2.91775 2.09591 2.09575 2.67984 2.68212 2.65832 2.06908 2.66362 2.07120 2.09091 2.08903 2.09089 2.66663 2.66299 2.06811 2.74794 2.74753 2.71461 2.81400 2.66163 2.70686 2.71075 2.68681 2.06369 2.64222 2.06271 2.63758 2.07260 2.63526 2.07221 2.06858 2.70043 2.07055 2.06985 2.06128 1.96739 1.91571 1.91418 1.90450 1.90439 1.85418 1.97329 1.90954 1.91000 1.90648 1.90696 1.85374 1.96519 1.89376 1.89729 1.91887 1.92244 1.86320 1.97104 1.90537 1.90509 1.91232 1.91239 1.85393 2.10492 2.11088 2.06694 2.10024 2.09856 2.08437 2.11267 2.08650 2.08401 1.93790 1.94538 1.93734 1.88112 1.87827 1.88106 2.12207 2.07710 2.08099 2.08314 2.09000 2.10996 2.09549 2.12115 2.06654 2.05724 2.16831 2.05762 2.11924 2.09397 2.06993 2.09472 2.09050 2.09797 2.10784 1.92980 2.24543 2.11910 2.07091 2.09317 2.10925 2.07376 2.10012 2.10950 2.07133 2.10236 2.10934 2.06933 2.10452 2.09181 2.08688 2.10450 2.11316 2.08453 2.08550 2.08650 2.10279 2.09389 1.37200 -1.85376 0.11517 -3.04148 3.13241 -1.02185 1.00254 -1.02398 1.10494 3.12934 1.00686 3.13578 -1.12301 -3.13905 -1.01097 1.00903 1.01102 3.13910 -1.12408 -1.00797 1.12012 3.14012 3.13798 -1.01333 1.00622 1.00734 3.13922 -1.12442 -1.01363 1.11824 3.13779 -1.66892 1.43996 2.50046 -0.67385 0.45195 -2.72236 1.04730 -3.13835 -1.04127 -1.08067 1.01686 3.11395 -3.10823 -1.01070 1.08639 3.10517 -0.04208 -0.00452 3.13142 -3.10035 0.04323 0.00923 -3.13038 3.12190 -0.00543 -0.01408 -3.14141 -0.00400 3.14100 3.13561 -0.00257 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0.00003 0.00004 0.00002 -0.00274 -0.00264 -0.00270 -0.00259 -0.00264 -0.00254 0.00006 0.00006 0.00005 0.00007 0.00008 0.00007 0.00008 0.00009 0.00008 0.00009 0.00021 -0.00001 0.00011 -0.00022 -0.00012 -0.00012 -0.00002 0.00018 0.00015 0.00006 0.00003 0.00012 0.00004 0.00001 -0.00006 -0.00013 -0.00010 -0.00019 -0.00016 -0.00001 0.00006 0.00003 0.00010 -0.00012 -0.00001 -0.00030 -0.00019 -0.00008 -0.00013 0.00008 0.00004 0.00018 0.00029 0.00000 0.00011 -0.00194 -0.00186 -0.00205 -0.00197 0.00007 0.00010 0.00018 0.00021 0.00012 0.00010 0.00017 0.00014 -0.00004 -0.00002 -0.00009 -0.00006 -0.00004 -0.00006 -0.00007 -0.00009 -0.00003 -0.00003 -0.00014 -0.00015 -0.00006 -0.00003 -0.00004 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 3.43445 2.68305 2.71693 2.35934 2.91858 2.93812 2.09492 2.09538 2.92138 2.09833 2.09863 2.87340 2.09403 2.09245 2.91775 2.09591 2.09576 2.67987 2.68210 2.65830 2.06908 2.66365 2.07120 2.09092 2.08904 2.09090 2.66666 2.66298 2.06812 2.74796 2.74752 2.71463 2.81398 2.66163 2.70686 2.71076 2.68681 2.06368 2.64222 2.06271 2.63759 2.07261 2.63525 2.07222 2.06858 2.70045 2.07055 2.06985 2.06121 1.96734 1.91574 1.91416 1.90453 1.90440 1.85418 1.97331 1.90955 1.90997 1.90647 1.90698 1.85373 1.96529 1.89368 1.89735 1.91886 1.92239 1.86318 1.97104 1.90534 1.90512 1.91235 1.91238 1.85391 2.10495 2.11086 2.06693 2.10025 2.09851 2.08441 2.11267 2.08655 2.08396 1.93791 1.94537 1.93735 1.88112 1.87826 1.88105 2.12193 2.07728 2.08095 2.08316 2.08996 2.10998 2.09552 2.12106 2.06659 2.05723 2.16832 2.05761 2.11922 2.09396 2.06996 2.09473 2.09051 2.09795 2.10779 1.92973 2.24555 2.11910 2.07090 2.09317 2.10925 2.07375 2.10014 2.10949 2.07132 2.10237 2.10933 2.06931 2.10454 2.09181 2.08686 2.10451 2.11317 2.08454 2.08548 2.08650 2.10281 2.09387 1.37341 -1.85230 0.11478 -3.04180 3.13209 -1.02217 1.00220 -1.02427 1.10465 3.12902 1.00657 3.13549 -1.12332 -3.13912 -1.01104 1.00893 1.01093 3.13900 -1.12421 -1.00808 1.12000 3.13997 3.13802 -1.01328 1.00625 1.00736 3.13925 -1.12441 -1.01360 1.11828 3.13781 -1.67166 1.43732 2.49777 -0.67644 0.44930 -2.72490 1.04736 -3.13829 -1.04122 -1.08060 1.01694 3.11401 -3.10814 -1.01061 1.08646 3.10526 -0.04187 -0.00453 3.13153 -3.10057 0.04311 0.00910 -3.13040 3.12208 -0.00528 -0.01403 -3.14138 -0.00389 3.14104 3.13562 -0.00264 -0.05944 3.06786 -3.11673 0.01057 -3.06544 0.07292 -0.00597 3.13239 -3.14088 -0.00913 0.00675 3.13850 0.00876 -3.13357 -3.13848 0.00238 3.13234 -0.01999 -0.00322 3.12764 -2.99712 0.12798 0.15418 -3.00390 0.00325 -3.13437 3.13528 -0.00235 -0.00248 3.13691 3.13985 -0.00394 0.00006 -3.14159 3.14091 -0.00073 0.00331 -3.13679 3.14088 0.00078 0.00163 3.14042 -3.12906 0.00972 -0.00367 3.13642 3.14016 -0.00294 -0.00172 3.14156 3.13992 0.00002 0.00090 3.14081 -3.13788 0.00203 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000008 0.009252 0.002235 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.932313e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 14 15 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 24 24 25 13 12 18 18 5 6 26 27 7 28 29 8 30 31 11 32 33 9 10 13 34 14 35 36 37 38 13 14 39 16 17 20 18 19 21 22 23 40 24 41 23 42 25 43 44 25 45 46 1.8174 1.4199 1.4376 1.2485 1.5445 1.5548 1.1086 1.1088 1.5459 1.1104 1.1105 1.5205 1.1081 1.1073 1.544 1.1091 1.109 1.4181 1.4193 1.4067 1.0949 1.4095 1.096 1.1065 1.1055 1.1065 1.4111 1.4092 1.0944 1.4541 1.4539 1.4365 1.4891 1.4085 1.4324 1.4345 1.4218 1.0921 1.3982 1.0915 1.3957 1.0968 1.3945 1.0966 1.0946 1.429 1.0957 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A81 A82 12 5 5 5 6 6 26 4 4 4 7 7 28 4 4 4 8 8 30 5 5 5 11 11 32 6 6 9 8 8 13 8 8 14 7 7 7 36 36 37 2 2 13 1 1 9 10 10 12 16 16 17 15 15 18 15 15 21 2 2 3 16 16 23 15 15 24 17 17 23 17 17 25 19 19 21 20 20 25 22 22 24 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 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 18 6 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 11 32 33 32 33 33 9 10 10 13 34 34 14 35 35 36 37 38 37 38 38 13 14 14 9 12 12 12 39 39 17 20 20 18 19 19 21 22 22 3 16 16 23 40 40 24 41 41 23 42 42 25 43 43 21 44 44 25 45 45 24 46 46 118.1024 112.7234 109.7621 109.6744 109.12 109.1133 106.2366 113.061 109.4087 109.4352 109.2334 109.2608 106.2113 112.5972 108.5045 108.7069 109.9429 110.1479 106.7534 112.9323 109.1697 109.1535 109.5681 109.5721 106.2221 120.6028 120.9443 118.4272 120.335 120.2386 119.4256 121.0473 119.5478 119.4048 111.0333 111.4622 111.0017 107.78 107.6167 107.7765 121.5858 119.009 119.2319 119.3549 119.7482 120.8919 120.0629 121.5327 118.4041 117.8713 124.2348 117.893 121.4237 119.9754 118.5985 120.0185 119.7766 120.2049 120.7704 110.5694 128.6535 121.4153 118.6546 119.9297 120.8512 118.8179 120.328 120.8655 118.6783 120.4561 120.856 118.5638 120.5801 119.8517 119.5695 120.5788 121.0749 119.4347 119.4902 119.5479 120.4809 119.9711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 18 18 12 12 6 6 6 26 26 26 27 27 27 5 5 5 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 4 4 30 30 31 31 5 5 5 32 32 32 33 33 33 6 6 10 10 6 6 9 9 8 8 34 34 8 8 35 35 2 2 14 14 2 2 13 13 17 17 20 20 16 16 20 20 16 16 17 17 15 15 19 19 15 15 18 18 15 15 22 22 15 15 21 21 16 16 40 40 15 15 41 41 17 17 42 42 17 17 43 43 20 20 45 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 12 12 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25 13 14 3 16 7 28 29 7 28 29 7 28 29 8 30 31 8 30 31 8 30 31 11 32 33 11 32 33 11 32 33 9 10 9 10 9 10 36 37 38 36 37 38 36 37 38 13 34 13 34 14 35 14 35 1 12 1 12 12 39 12 39 1 9 1 9 10 39 10 39 18 19 18 19 21 22 21 22 24 41 24 41 2 3 2 3 23 40 23 40 23 42 23 42 25 43 25 43 21 44 21 44 25 45 25 45 19 44 19 44 24 46 24 46 22 46 22 78.6098 -106.2127 6.5989 -174.2641 179.4739 -58.5479 57.4415 -58.6695 63.3086 179.298 57.6886 179.6667 -64.3439 -179.8543 -57.9242 57.8134 57.9269 179.857 -64.4053 -57.7522 64.1779 179.9155 179.793 -58.0595 57.652 57.7166 179.8641 -64.4244 -58.0769 64.0706 179.7821 -95.6219 82.5036 143.2659 -38.6087 25.8946 -155.9799 60.0058 -179.8144 -59.6604 -61.9178 58.262 178.4159 -178.0884 -57.9086 62.2454 177.9132 -2.411 -0.2587 179.4171 -177.6367 2.477 0.5286 -179.3576 178.8715 -0.3112 -0.8069 -179.9896 -0.2294 179.9661 179.657 -0.1475 -3.3979 175.7815 -178.565 0.6145 -175.6362 4.1744 -0.3435 179.4671 -179.9519 -0.5224 0.4041 179.8336 0.5069 -179.5328 -179.8261 0.1342 179.4597 -1.1621 -0.1843 179.194 -171.6112 7.4393 8.9516 -171.9979 0.1824 -179.592 179.628 -0.1464 -0.1492 179.7261 179.8907 -0.234 0.0058 -179.9987 179.966 -0.0385 0.1916 -179.7215 179.9632 0.0501 0.0951 179.9343 -179.2738 0.5655 -0.2068 179.7054 179.9202 -0.1676 -0.0995 179.9966 179.9051 0.0012 0.0503 179.9547 -179.7888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 331.6871999999998 AuxInfo=1/0/N:11,7,5,4,25,24,23,6,22,21,20,19,10,14,9,8,17,15,16,13,12,18,1,3,2/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:46ClOO1CCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s8;s8;s7;s2;s1s9s12;s10s12;;s15;s15;s2s3s16;s16;s15;s17;s17;s19s21;s20;s22s24;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s11;s11;s14;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.960945 0.000000 2.909810 2.271675 0.000000 5.863492 6.406066 6.600454 0.000000 7.226993 7.907373 8.115365 1.533383 0.000000 5.224637 5.679147 6.343336 1.537399 2.537014 0.000000 8.106457 8.815403 8.694182 2.534248 1.535357 3.902371 0.000000 4.005776 4.175973 4.955770 2.501615 3.865406 1.503475 5.035863 0.000000 2.709098 3.699429 4.217662 3.319037 4.673665 2.517746 5.738947 1.405391 0.000000 4.502560 3.660894 4.761427 3.342184 4.692756 2.522268 5.766255 1.405641 2.433860 0.000000 9.482407 10.273297 10.206950 3.894744 2.534050 5.071051 1.526889 6.359046 7.081429 7.105426 0.000000 2.686801 1.394029 2.722516 5.036063 6.525751 4.288761 7.480700 2.785321 2.422373 2.400885 8.918594 0.000000 1.712362 2.432298 3.036204 4.534774 5.971849 3.793404 6.945911 2.416010 1.393130 2.790744 8.349244 1.403326 0.000000 3.998605 2.390254 3.762624 4.561928 5.995328 3.811626 6.974173 2.438050 2.825334 1.396433 8.374884 1.397786 2.440573 0.000000 5.094645 3.645960 3.047402 9.505157 11.035969 9.072655 11.671057 7.594767 6.909372 7.113538 13.188174 4.894303 5.556012 5.811512 0.000000 4.009586 2.335181 2.448831 8.492786 10.016394 7.905305 10.786603 6.409228 5.726026 5.948547 12.282220 3.653472 4.348353 4.644486 1.438018 0.000000 6.222023 4.749852 4.448790 10.850284 12.381107 10.336932 13.059345 8.843031 8.154554 8.314734 14.572935 6.086300 6.775418 6.970345 1.421897 2.453753 0.000000 3.000040 1.410068 1.201987 7.053607 8.580332 6.555066 9.316857 5.077779 4.401164 4.707295 10.815927 2.423534 3.066960 3.501530 2.527003 1.480130 3.813899 0.000000 4.357758 2.653209 3.601549 9.012077 10.502405 8.209469 11.423972 6.720533 6.058487 6.238358 12.880701 3.997309 4.699595 4.938185 2.449912 1.381815 2.814294 2.471370 0.000000 5.439018 4.270085 2.921623 9.394641 10.907846 9.193792 11.362441 7.781310 7.117419 7.348171 12.886966 5.289948 5.863457 6.142957 1.431636 2.523915 2.454273 2.962044 3.775809 0.000000 6.435287 4.894950 5.178091 11.247042 12.762043 10.550043 13.580715 9.050331 8.371367 8.503790 15.069594 6.279445 6.986912 7.149576 2.467550 2.812301 1.429928 4.292201 2.420270 3.766121 0.000000 7.405260 6.043940 5.416157 11.931457 13.461683 11.532026 14.034383 10.053330 9.366328 9.516528 15.557976 7.336801 8.006371 8.182659 2.464479 3.767043 1.432164 4.991287 4.246453 2.811926 2.488004 0.000000 5.638594 4.051032 4.847750 10.425793 11.912492 9.595249 12.841824 8.112305 7.453547 7.589349 14.298106 5.401431 6.099807 6.271999 2.837772 2.434076 2.435812 3.784923 1.420027 4.268653 1.373300 3.743291 0.000000 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2.174928 4.164845 4.761131 5.205892 2.764842 6.869380 6.131234 6.492433 11.421513 10.352986 12.748212 8.935526 10.769675 11.352747 13.071038 13.865456 12.171964 12.561264 13.782736 2.544577 3.096924 0.000000 7.856158 8.245897 8.691831 2.177752 1.106971 2.771558 2.175097 4.165383 5.193765 4.776817 2.764876 6.866471 6.469888 6.148558 11.512134 10.445980 12.824904 9.048236 10.850295 11.454942 13.138210 13.939493 12.240199 12.657377 13.865086 3.097155 2.545101 1.765013 0.000000 6.064719 6.142761 7.068454 2.181132 2.767098 1.109163 4.196960 2.159200 3.385432 2.675878 5.190732 4.792014 4.536909 4.049574 9.648624 8.444644 10.866688 7.158518 8.650689 9.839960 11.003393 12.089038 9.999738 11.134371 12.207651 3.096761 2.546555 3.090144 2.538968 0.000000 5.233207 6.154656 6.818291 2.181018 2.767453 1.109447 4.196704 2.158705 2.676965 3.381618 5.190694 4.796166 4.040628 4.553712 9.540188 8.329362 10.775945 7.015563 8.549535 9.720532 10.923106 12.003357 9.916250 11.024623 12.113697 2.545303 3.096739 2.538591 3.091548 1.760854 0.000000 8.324519 8.703824 8.545745 2.766031 2.177595 4.197071 1.107755 5.156817 5.979357 5.640080 2.167929 7.416922 7.068717 6.788167 11.455466 10.637944 12.845376 9.178423 11.335834 11.084477 13.421777 13.770028 12.741756 12.122945 13.447465 3.092300 2.538951 3.093164 2.539890 4.398978 4.738902 0.000000 7.737699 8.712409 8.339971 2.765865 2.177437 4.196490 1.107881 5.156295 5.607197 6.008180 2.167892 7.419687 6.759816 7.101518 11.364573 10.546735 12.768978 9.067423 11.258698 10.979105 13.356123 13.695312 12.676237 12.022892 13.362851 2.538210 3.092635 2.539051 3.093174 4.738572 4.397429 1.767004 0.000000 2.871719 4.583923 4.836827 3.391697 4.547580 2.733135 5.579482 2.173331 1.090280 3.425889 6.833585 3.411263 2.156317 3.915577 7.571164 6.429330 8.809181 5.131874 6.760502 7.733814 9.034180 9.995535 8.127586 9.022303 10.088955 2.950712 4.044236 4.408922 5.204989 3.723446 2.496165 6.001068 5.324487 0.000000 5.592519 4.537067 5.671783 3.418642 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10.893187 6.534000 5.878143 6.004277 12.414916 3.728543 4.508537 4.672655 1.454146 0.000000 6.459263 4.885709 4.483747 10.965432 12.507107 10.499542 13.161978 9.005232 8.313172 8.446505 14.698219 6.216753 6.938561 7.096749 1.453928 2.491023 0.000000 3.415498 1.437609 1.248536 7.118574 8.660611 6.632456 9.404509 5.149340 4.541821 4.674458 10.926708 2.450653 3.239557 3.424966 2.567073 1.489104 3.873279 0.000000 4.620122 2.678205 3.678320 9.195346 10.714066 8.426800 11.621794 6.908942 6.251484 6.357637 13.111369 4.082663 4.870600 5.008246 2.478898 1.408471 2.838323 2.491806 0.000000 5.771400 4.445899 2.907380 9.426439 10.935805 9.269791 11.373574 7.882963 7.256863 7.406836 12.911881 5.421262 6.041349 6.218689 1.436512 2.555087 2.476216 3.039818 3.820242 0.000000 6.632557 4.992748 5.234363 11.410086 12.946990 10.761114 13.740075 9.243106 8.544716 8.664086 15.258748 6.400631 7.144177 7.286497 2.499897 2.850707 1.432409 4.338760 2.438277 3.792061 0.000000 7.633072 6.204841 5.446498 12.026357 13.559547 11.678344 14.105308 10.209714 9.516507 9.655543 15.646235 7.481968 8.169153 8.328763 2.498621 3.808388 1.434465 5.064410 4.272732 2.838453 2.485344 0.000000 5.831614 4.094283 4.920985 10.616361 12.133394 9.827027 13.042013 8.311813 7.635140 7.740775 14.532983 5.496304 6.251116 6.381052 2.876476 2.468388 2.459931 3.814116 1.421801 4.311361 1.395747 3.765691 0.000000 7.039309 5.837500 4.234597 10.634062 12.118646 10.571597 12.452376 9.217840 8.591209 8.742067 13.980989 6.812474 7.401547 7.573339 2.465468 3.821336 2.834972 4.437528 4.942828 1.398204 4.267355 2.439717 5.130183 0.000000 7.888726 6.604493 5.355996 11.886052 13.391740 11.717268 13.791443 10.309745 9.644494 9.791082 15.326081 7.740316 8.374092 8.539809 2.872471 4.325088 2.460548 5.295496 5.136385 2.461635 3.764083 1.394518 4.920037 1.429007 0.000000 5.603190 6.376267 6.137386 1.108587 2.184517 2.185280 2.818373 2.786940 3.257983 3.720106 4.255422 5.040382 4.397580 4.753862 9.160022 8.270729 10.574814 6.789709 8.976409 8.918096 11.104611 11.575383 10.392679 10.079638 11.363062 0.000000 6.421691 6.367951 6.328206 1.108824 2.183564 2.185369 2.809421 2.785567 3.861632 3.089678 4.251104 5.041649 4.860301 4.279116 9.285147 8.361727 10.685668 6.892898 9.024287 9.085926 11.179768 11.708205 10.438136 10.262784 11.527496 1.773654 0.000000 7.401721 8.391125 8.533647 2.181298 1.110388 2.811837 2.180322 4.226600 4.873998 5.256305 2.800976 6.982025 6.246520 6.553701 11.505110 10.494056 12.883437 9.039122 11.020063 11.375170 13.279072 13.960386 12.429628 12.573839 13.827704 2.537690 3.098881 0.000000 8.035998 8.381452 8.673062 2.181751 1.110536 2.803552 2.180787 4.219796 5.291922 4.825326 2.804299 6.979211 6.576658 6.213671 11.605219 10.564564 12.974251 9.115947 11.055752 11.509506 13.339922 14.071571 12.464160 12.724412 13.965633 3.099816 2.543954 1.776171 0.000000 6.150599 6.252566 7.061934 2.176887 2.794471 1.108100 4.234413 2.165476 3.388124 2.737360 5.255852 4.870688 4.566911 4.117257 9.780341 8.583558 11.058623 7.223481 8.868642 9.942009 11.240497 12.274120 10.244582 11.261476 12.371341 3.090895 2.528559 3.127131 2.559425 0.000000 5.288383 6.261712 6.892976 2.178936 2.796474 1.107287 4.242470 2.167477 2.678105 3.435144 5.260812 4.870020 4.070148 4.610510 9.662857 8.495839 10.952590 7.126168 8.820301 9.790538 11.166376 12.148766 10.198558 11.096654 12.219896 2.532712 3.092208 2.570980 3.114054 1.778014 0.000000 8.659288 8.865426 8.503213 2.804890 2.178542 4.250409 1.109105 5.253241 6.184995 5.658460 2.182013 7.565616 7.272658 6.834241 11.500980 10.716571 12.935082 9.239234 11.490529 11.099192 13.553921 13.840923 12.901070 12.143590 13.490190 3.142442 2.579733 3.094029 2.533443 4.420942 4.774453 0.000000 8.070592 8.869886 8.355742 2.801406 2.178271 4.253501 1.109023 5.255216 5.828081 6.026025 2.182003 7.563734 6.971636 7.140211 11.394710 10.642031 12.838779 9.158409 11.451422 10.954419 13.489019 13.722540 12.862917 11.980257 13.341916 2.585854 3.124024 2.535083 3.094188 4.770170 4.438141 1.774060 0.000000 2.904842 4.633727 5.118325 3.584279 4.731390 2.767868 5.855733 2.184891 1.094911 3.436695 7.100751 3.436535 2.165895 3.916431 7.718433 6.603703 8.968127 5.315542 6.971841 7.887464 9.206523 10.139440 8.316162 9.180919 10.239910 3.219663 4.245847 4.557888 5.327985 3.710170 2.466739 6.284744 5.644112 0.000000 5.717541 4.603966 5.457239 3.377637 4.573572 2.764434 5.594650 2.179457 3.432957 1.096030 6.888347 3.430706 3.900428 2.169114 7.954653 6.812964 9.198306 5.525739 7.150917 8.141941 9.414136 10.382008 8.498880 9.441257 10.495484 4.006301 2.896182 5.249217 4.454091 2.564408 3.776355 5.315748 5.993660 4.347769 0.000000 10.276502 10.753940 10.707644 4.283715 2.844794 5.314435 2.198758 6.693765 7.650821 7.277059 1.106463 9.370950 8.931453 8.617764 13.713954 12.802836 15.129075 11.324316 13.428622 13.428020 15.627818 16.120936 14.846910 14.533524 15.855674 4.822016 4.479358 3.165499 2.620629 5.179995 5.480670 2.547685 3.108681 7.551176 6.847599 0.000000 10.511398 11.158525 10.740767 4.775296 3.538624 6.096268 2.203418 7.331268 8.106299 7.971428 1.105467 9.822362 9.318301 9.203883 13.772152 13.008033 15.217489 11.520823 13.786512 13.314219 15.858354 16.094720 15.203976 14.311738 15.687159 4.943374 4.937445 3.816761 3.820868 6.244670 6.251224 2.530144 2.527939 7.932955 7.673965 1.786990 0.000000 9.780083 10.755800 10.589333 4.279246 2.841608 5.313723 2.198349 6.692663 7.360775 7.566006 1.106452 9.367410 8.684214 8.861972 13.623522 12.738806 15.045343 11.256768 13.393203 13.307493 15.569826 16.018154 14.811803 14.396439 15.728729 4.475355 4.814214 2.613565 3.165787 5.479462 5.184537 3.108490 2.549365 7.020579 7.387456 1.785925 1.786942 0.000000 4.956220 2.634371 3.807175 5.390083 6.807401 4.746903 7.713927 3.461573 3.915846 2.190429 9.134034 2.156563 3.416495 1.094399 5.724830 4.579296 6.860214 3.523361 4.867862 6.107455 7.022226 8.067138 6.154743 7.415583 8.312144 5.627027 4.907942 7.409402 6.875260 4.849455 5.578472 7.385731 7.880552 5.010499 2.520106 9.220594 9.834915 9.622319 0.000000 4.217194 2.245233 3.910431 8.666879 10.151929 7.759353 11.165587 6.260085 5.640324 5.728719 12.618211 3.535997 4.314257 4.433146 3.462337 2.156740 3.930376 2.667871 1.092055 4.705517 3.425731 5.364782 2.182542 5.918703 6.204492 8.534594 8.551847 10.420658 10.430040 8.133629 8.115519 11.079351 11.066007 6.375289 6.523620 12.881682 13.356265 12.868028 4.359772 0.000000 5.292054 4.113794 2.147524 8.471894 9.962198 8.420541 10.341503 7.094147 6.513647 6.671547 11.876290 4.850707 5.404277 5.591584 2.183270 2.791674 3.465275 2.695330 4.187740 1.091538 4.675895 3.929918 4.963150 2.165117 3.451317 7.932408 8.121906 10.419171 10.567176 9.128539 8.962213 10.063164 9.902189 7.135761 7.400238 12.413772 12.254418 12.282594 5.571257 4.894469 0.000000 7.621499 6.053419 6.317297 12.499095 14.034522 11.826575 14.836084 10.307682 9.600701 9.718253 16.353968 7.465825 8.198423 8.335548 3.485486 3.947459 2.182328 5.435503 3.437820 4.656974 1.096775 2.694739 2.168618 4.885264 4.085384 12.197468 12.268684 14.358729 14.417023 12.288223 12.217675 14.647011 14.584623 10.244900 10.451632 16.717840 16.955014 16.661463 8.035940 4.338902 5.618169 0.000000 8.491034 7.066950 6.490349 13.052854 14.590262 12.650612 15.167980 11.165771 10.458673 10.593955 16.708688 8.393310 9.088727 9.242184 3.483924 4.672186 2.182741 6.018992 4.887018 3.934958 2.693469 1.096568 4.085435 3.441525 2.168654 12.619152 12.742026 14.978857 15.082941 13.221694 13.104476 14.907110 14.796485 11.075369 11.313388 17.170183 17.171580 17.072924 8.944617 5.960814 5.026432 2.436491 0.000000 6.332504 4.684778 5.844194 11.169051 12.658143 10.259328 13.654144 8.764804 8.104119 8.196843 15.116612 6.030924 6.758231 6.871164 3.971003 3.450967 3.455414 4.672379 2.180787 5.405984 2.168145 4.651389 1.094643 6.197855 5.891885 11.009473 11.029640 12.917181 12.929627 10.606520 10.585509 13.543499 13.527014 8.767189 8.929711 15.383096 15.838401 15.366447 6.634228 2.506859 6.042219 2.508551 4.784434 0.000000 7.545649 6.510277 4.630837 10.711871 12.149399 10.805986 12.348434 9.532773 8.945287 9.099150 13.855737 7.333967 7.856635 8.028072 3.454240 4.709875 3.930645 5.084678 5.924063 2.158991 5.363013 3.427855 6.202570 1.095686 2.187268 10.102610 10.311573 12.629263 12.801695 11.532794 11.348431 12.010107 11.820647 9.496031 9.762499 14.452334 14.105114 14.294635 7.902335 6.851590 2.487878 5.961926 4.343095 7.277694 0.000000 8.900937 7.690339 6.352891 12.819301 14.308495 12.714839 14.639386 11.329505 10.667060 10.814998 16.165937 8.804132 9.417780 9.581900 3.967684 5.420397 3.456286 6.366062 6.204101 3.447548 4.649817 2.166560 5.892053 2.192173 1.095315 12.266841 12.441831 14.755546 14.904504 13.383337 13.222553 14.316882 14.156286 11.240014 11.499797 16.719773 16.479023 16.581627 9.338943 7.279842 4.347982 4.784116 2.507988 6.812212 2.515570 0.000000 0.4725321 0.0680952 0.0641331 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= 273 273 273 274 275 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 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= 19306 NPrTT= 97607 LenC2= 14349 LenP2D= 43626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.03D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 271 272 272 273 274 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1459.54310861768 -1459.56883999264 -0.025731374966 -1459.84965589780 -0.280815905162 -1458.89451951027 0.955136387537 -1459.94666092593 -1.052141415664 -1460.02873961208 -0.082078686145 -1460.03586423238 -0.007124620301 -1460.03607964931 -0.000215416931 -1460.03619185382 -0.000112204509 -1460.03620401181 -0.000012157994 -1460.03624254236 -0.000038530547 -1460.03625264040 -0.000010098046 -1460.03625024314 0.000002397264 -1460.03625307956 -0.000002836418 -1460.03625312630 -0.000000046740 -1460.03625312876 -0.000000002463 -1460.03625312885 -0.000000000091 -1460.03625312891 -0.000000000053 -1460.03625313 18 1.454868098337e+03 -7.647080745397e+03 2.618878297046e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.27148120e-01 4.92237495e-02 6.93209312e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 17 8 8 6 6 6 6 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 1 1 1 -0.021596887 0.027074006 -0.037984044 -0.003757799 0.008516632 0.016508909 0.020898610 -0.043740102 -0.052553184 0.003401767 0.001117093 0.000195093 -0.001705132 -0.004193522 -0.002397493 0.002338411 0.005516608 0.002311116 0.000513353 -0.000583461 -0.000431529 0.007214531 0.006484343 0.002478479 0.003315698 -0.000844484 -0.000975219 0.003061733 -0.003878265 0.005070336 0.003855421 -0.004179413 -0.002796212 0.001187462 -0.001921223 0.003626705 0.016409330 -0.013876595 0.022876175 -0.000332579 -0.000794547 0.001303316 0.010422950 -0.002773304 -0.005537039 0.004005497 -0.013068840 -0.010706775 -0.015602116 0.002607364 0.003004998 -0.026181707 0.029795850 0.045142303 -0.000330832 0.016036613 0.010979500 0.019915921 0.005382668 0.002449481 -0.012689853 -0.009340580 -0.004408109 -0.003130747 0.013421539 0.008953098 0.010473453 0.011512726 0.006115207 -0.012636169 -0.011163326 -0.005497142 0.000237688 -0.014475543 -0.009394005 0.000204567 0.000995004 -0.000548699 0.000274820 -0.000055891 0.001270490 -0.000208749 0.001241832 -0.001767173 0.000158073 -0.000875386 0.002077429 -0.000422195 -0.002751063 -0.000483534 -0.000231957 -0.001980122 -0.002017485 -0.000558744 -0.000032958 0.001283547 -0.000723658 0.001020343 -0.000511982 0.001374105 0.002001307 -0.002041411 0.002982994 -0.000729098 0.002783306 0.002040903 0.000228421 0.006565706 0.003311589 -0.005065249 -0.003161743 0.001178089 0.005862705 -0.003283777 -0.003026326 -0.000671946 0.001798464 -0.000667818 -0.002403653 -0.001452276 -0.002864193 0.000521290 0.000253492 -0.003643660 0.000699879 0.000742932 -0.004537026 0.001163771 0.001251256 -0.001506702 0.002980623 0.001736455 0.001726732 -0.002766353 -0.001890724 -0.004148850 -0.002015695 -0.000938237 0.052553184 0.010861399 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1460.05519232689 -1460.05530953657 -0.000117209680 -1460.05531167183 -0.000002135260 -1460.05549083391 -0.000179162075 -1460.05549782194 -0.000006988031 -1460.05549071972 0.000007102224 -1460.05549984560 -0.000009125882 -1460.05550019840 -0.000000352803 -1460.05550020069 -0.000000002290 -1460.05550020088 -0.000000000193 -1460.05550020092 -0.000000000035 -1460.05550020 11 1.453596614208e+03 -7.563619386381e+03 2.577942855306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V -100.704849 -18.811498 -18.766071 -10.036812 -9.978043 -9.970387 -9.934526 -9.931144 -9.926903 -9.926083 -9.922540 -9.920275 -9.920210 -9.919766 -9.917499 -9.915087 -9.913530 -9.912749 -9.911416 -9.903891 -9.903069 -9.895070 -9.890816 -9.890381 -9.880807 -9.183726 -7.009658 -6.995681 -6.995314 -1.014115 -0.942752 -0.811686 -0.804322 -0.768231 -0.756832 -0.732279 -0.720780 -0.704321 -0.681064 -0.676990 -0.673026 -0.658478 -0.620209 -0.594717 -0.570449 -0.564854 -0.559498 -0.551658 -0.533009 -0.515804 -0.513450 -0.480282 -0.467277 -0.452710 -0.450985 -0.437888 -0.430930 -0.420015 -0.417705 -0.406055 -0.398409 -0.390934 -0.388878 -0.385261 -0.380709 -0.379170 -0.374326 -0.370043 -0.363210 -0.355776 -0.351550 -0.339194 -0.339071 -0.336204 -0.325242 -0.320788 -0.313280 -0.306895 -0.303209 -0.299131 -0.292522 -0.289053 -0.286487 -0.278184 -0.277109 -0.269164 -0.268082 -0.262297 -0.235228 -0.231502 -0.227836 -0.214358 -0.206184 -0.102293 -0.049889 -0.049429 -0.047527 -0.043283 -0.019652 0.006160 0.049478 0.071320 0.076640 0.084238 0.092262 0.101373 0.102302 0.104363 0.106973 0.119685 0.127140 0.131143 0.132068 0.134956 0.138683 0.141859 0.142422 0.150734 0.153153 0.157094 0.159027 0.174485 0.175224 0.177488 0.178217 0.185067 0.186968 0.188404 0.195346 0.201630 0.208334 0.212510 0.212859 0.223860 0.233178 0.234191 0.235854 0.243446 0.245550 0.247235 0.257571 0.263010 0.268015 0.272902 0.277484 0.278146 0.285581 0.293204 0.293343 0.296529 0.304842 0.310667 0.315908 0.320505 0.326851 0.329031 0.332236 0.336175 0.339793 0.344128 0.347518 0.354260 0.356684 0.361458 0.362850 0.365265 0.373231 0.375539 0.379505 0.384757 0.390821 0.392935 0.393629 0.398169 0.400096 0.401548 0.405376 0.411432 0.414339 0.423879 0.424170 0.426119 0.440487 0.449914 0.453854 0.464496 0.469421 0.472912 0.480799 0.486932 0.498093 0.502293 0.513007 0.518631 0.528882 0.533813 0.549749 0.563914 0.570427 0.572204 0.584292 0.587786 0.601481 0.615992 0.620371 0.624678 0.629786 0.640077 0.648842 0.663495 0.688182 0.694771 0.700841 0.717352 0.734255 0.742908 0.755362 0.765994 0.777240 0.787787 0.814217 0.827155 0.850265 0.858594 0.879666 0.890903 0.895410 0.917116 0.927278 0.942645 0.950730 0.957115 0.963489 0.972653 0.979958 0.982068 0.986947 1.002054 1.007375 1.012083 1.023761 1.039008 1.053095 1.056439 1.064933 1.079741 1.082932 1.091123 1.125257 1.133560 1.143494 1.151315 1.168920 1.179277 1.183242 1.186054 1.217966 1.227335 1.232267 1.242080 1.266852 1.318585 1.330308 1.357840 1.366877 1.422515 1.455917 1.469767 1.492042 1.743876 1.794599 5.887933 5.914184 5.931837 8.860614 22.249864 22.314413 22.467611 22.493416 22.515522 22.534143 22.569480 22.570770 22.595223 22.596538 22.609856 22.631616 22.654190 22.666285 22.675974 22.677353 22.689220 22.692137 22.723836 22.758671 22.778291 22.782745 41.548271 41.566688 217.768128 137.016866 29.114977 29.116318 15.956168 15.956090 15.955095 15.953435 15.953921 15.953484 15.955515 15.954162 15.954198 15.953962 15.953802 15.955063 15.954719 15.954100 15.955722 15.955481 15.956783 15.953738 15.958118 15.958460 15.958761 15.957736 21.398366 20.479077 20.497845 20.497856 2.486308 2.794766 1.889409 1.534404 2.209373 1.524417 1.504007 1.572449 1.539013 1.638451 1.820316 1.687664 1.677398 1.585455 1.651115 1.553683 1.515753 1.522546 1.490732 1.557829 1.198567 1.535743 1.481650 1.324784 1.261155 1.253735 1.525788 1.390905 0.960849 1.837935 1.413753 1.552974 1.453790 1.511214 1.384337 1.209171 1.283065 1.240819 1.222185 1.358704 1.347061 1.102987 1.410469 1.414018 1.317120 1.633316 1.348819 1.423192 1.478956 1.541144 1.063655 1.187676 1.520272 1.210486 1.441257 1.162786 2.138428 2.361341 1.404008 2.098729 1.185421 1.683630 1.746642 1.280863 1.656296 1.450131 1.482621 1.627962 1.682436 2.688460 1.712798 1.728829 2.246782 1.549935 0.958130 1.399576 1.152010 1.250982 1.222202 1.337665 1.243936 1.203928 1.235719 1.754718 1.223666 1.117210 1.147624 1.298149 1.203909 1.318660 1.292959 1.288297 1.288658 1.646462 0.911843 1.179740 1.334455 1.490182 1.170554 2.206012 1.298100 1.215007 1.232372 1.182903 1.354658 1.407895 1.429599 1.463544 1.232366 1.244318 1.331820 1.277615 1.618997 1.703356 1.196895 1.311937 1.506273 1.484435 1.302606 1.167844 1.384351 1.294926 1.640712 1.840228 1.447211 1.512613 1.645397 1.817482 1.812523 1.511554 1.926530 1.832525 1.974049 1.527650 1.740147 1.620081 1.894780 1.970196 1.842341 1.832514 1.587722 1.781262 2.008551 1.698735 1.827286 1.647917 1.946125 1.831445 2.010243 1.792061 1.550169 2.302967 2.114807 2.186742 1.975186 2.196828 1.958060 2.091546 1.767007 1.884650 2.334979 1.869656 2.106326 2.150849 2.512221 1.836773 1.902271 2.752259 2.099240 2.002622 1.998729 2.068171 2.346099 2.501402 2.808584 2.475144 2.587148 2.441946 2.525626 2.649349 2.186007 2.702045 2.511937 2.898288 2.678098 2.574183 2.381755 2.331131 1.998788 2.680527 2.284484 2.434430 2.638910 2.849615 2.848403 2.833798 2.864696 2.809478 2.970601 3.007362 3.009949 3.029044 2.916849 2.921587 2.982696 2.979530 2.994476 2.983180 2.872076 2.946320 2.636411 2.951768 2.996915 2.769201 2.996390 2.847364 2.616979 2.578989 2.955327 2.677777 2.568900 2.695828 2.974586 2.806601 2.616994 2.878557 2.744490 3.119056 2.763091 2.706434 2.684266 3.165139 2.905681 2.928928 2.731045 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74384 1.22401 0.97485 1.00974 1.09031 0.92718 1.79688 1.79798 1.79251 0.22761 0.22798 0.22823 0.85016 0.85922 0.79176 0.83839 0.88388 0.76970 1.13233 0.85932 0.94182 0.91808 0.99988 1.21398 1.22098 0.22014 0.41407 0.41476 1.13253 0.85912 0.97580 0.86471 1.26423 1.05853 1.05473 0.38185 0.30728 0.32169 1.17432 0.81421 0.72621 0.61825 0.86928 0.86865 0.90912 0.08633 0.11452 0.19398 1.17432 0.81425 0.72505 0.61172 0.86220 0.88205 0.90641 0.07057 0.11921 0.16931 1.17426 0.81416 0.72088 0.69587 0.86079 0.89272 0.92204 0.09118 0.16351 0.23866 1.17431 0.81428 0.72438 0.60887 0.86228 0.87865 0.90861 0.06285 0.14065 0.18384 1.17443 0.81395 0.75784 0.40365 0.90940 0.79783 0.86421 -0.16275 0.05200 -0.15687 1.17436 0.81398 0.74937 0.55253 0.89737 0.83037 0.89586 0.08636 0.22380 0.20822 1.17437 0.81405 0.75047 0.55335 0.91742 0.81298 0.88662 0.10792 0.22126 0.16496 1.17426 0.81436 0.72504 0.68444 0.86589 0.91714 0.91618 0.13628 0.22993 0.23031 1.17438 0.81397 0.76650 0.30682 0.75047 0.87848 0.91613 -0.06358 0.04930 -0.09815 1.17446 0.81385 0.74030 0.71826 0.90060 0.82900 0.81541 0.07955 0.16355 0.04876 1.17437 0.81404 0.75336 0.54406 0.92519 0.81026 0.88496 0.05073 0.20987 0.17682 1.17436 0.81375 0.75157 0.49564 0.90435 0.87291 0.81779 -0.16197 0.01670 0.11525 1.17430 0.81384 0.74706 0.49315 0.87362 0.89135 0.85023 -0.08240 -0.00912 0.13144 1.17435 0.81382 0.75535 0.44748 0.91404 0.87396 0.81855 -0.32416 0.00866 0.11415 1.17466 0.81370 0.80201 0.28843 0.89720 0.77082 0.76284 0.09781 0.12591 0.12388 1.17441 0.81395 0.75685 0.57788 0.94517 0.86958 0.78663 0.07310 0.14827 0.18880 1.17437 0.81397 0.75349 0.57146 0.97321 0.84994 0.79328 0.16334 0.09455 0.17125 1.17441 0.81397 0.75797 0.55775 0.94724 0.86100 0.79296 0.19992 0.13560 0.19102 1.17438 0.81400 0.75301 0.55597 0.92965 0.87161 0.81151 0.15641 0.15393 0.20743 1.17438 0.81413 0.75223 0.53312 0.91395 0.88565 0.81756 -0.03539 0.17199 0.21449 1.17442 0.81410 0.75551 0.53833 0.91298 0.88021 0.80787 -0.03527 0.18012 0.21707 1.17441 0.81414 0.75469 0.53524 0.92449 0.87438 0.80771 0.06278 0.11582 0.17954 0.51315 0.27515 0.51372 0.27899 0.51333 0.29745 0.51331 0.29970 0.51228 0.27943 0.51348 0.27551 0.51399 0.28895 0.51392 0.28729 0.51161 0.22824 0.51512 0.24535 0.51091 0.27948 0.51121 0.27132 0.51086 0.27892 0.51097 0.23812 0.51149 0.20619 0.50806 0.19205 0.51536 0.24195 0.51582 0.24536 0.51528 0.25005 0.51561 0.25327 0.51582 0.25308 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 Cl O O C C C C 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 H H H -0.034240 -0.335359 -0.220468 -0.374880 -0.335085 -0.574055 -0.358718 0.546303 -0.432216 -0.403399 -0.693835 0.505667 -0.283749 -0.343674 0.199654 0.116537 0.403810 0.142739 -0.334647 -0.358857 -0.431836 -0.427908 -0.242101 -0.245344 -0.243181 0.211706 0.207290 0.189220 0.186988 0.208295 0.211004 0.197059 0.198793 0.260150 0.239528 0.209604 0.217479 0.210221 0.250908 0.282320 0.299891 0.242686 0.238814 0.234672 0.231113 0.231101 0.00000 7.68233402e-02 -4.41318015e-02 6.84117732e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1953 -0.1122 1.7389 1.7534 -115.3089 -151.8456 -151.6007 0.7695 0.0007 3.6867 24.2762 -12.2605 -12.0156 0.7695 0.0007 3.6867 -207.6360 -24.3870 57.7242 -54.4079 -5.5137 21.8548 -15.8923 -9.9813 5.2106 -42.3305 -18253.2984 -1955.8607 -1158.4624 -6.3452 187.6899 -93.8115 -177.6286 183.5898 -252.0172 -3488.9204 -3468.0015 -480.9147 72.1548 86.2859 -42.5400 0 -1460.0555002 7.916E-9 1.536E-5 18.0487464,-9.1154079,-8.9333385,0.5721331,0.0005164,2.7409403 C01 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AuxInfo=1/0/N:11,7,5,4,25,24,23,6,22,21,20,19,10,14,9,8,17,15,16,13,12,18,1,3,2/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:46ClOO1CCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s8;s8;s7;s2;s1s9s12;s10s12;;s15;s15;s2s3s16;s16;s15;s17;s17;s19s21;s20;s22s24;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s11;s11;s14;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000236391 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C22H21ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 331.6871999999998 0 1 AuxInfo=1/0/N:11,7,5,4,25,24,23,6,22,21,20,19,10,14,9,8,17,15,16,13,12,18,1,3,2/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:46ClOO1CCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s8;s8;s7;s2;s1s9s12;s10s12;;s15;s15;s2s3s16;s16;s15;s17;s17;s19s21;s20;s22s24;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s11;s11;s14;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22427.inp" -scrdir="/scratch/" chk=000236391-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 000236391 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 35 16 16 12 12 12 12 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 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000144 0.000041 0.085336 0.025443 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.658431e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2072.0244110474 300 696 300 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.6871999999998 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12.881683 13.356265 12.868028 4.359772 0.000000 5.292054 4.113794 2.147524 8.471894 9.962198 8.420541 10.341503 7.094147 6.513646 6.671547 11.876290 4.850706 5.404276 5.591584 2.183270 2.791674 3.465275 2.695330 4.187739 1.091538 4.675895 3.929919 4.963150 2.165117 3.451317 7.932407 8.121905 10.419171 10.567176 9.128539 8.962212 10.063163 9.902189 7.135761 7.400238 12.413772 12.254418 12.282593 5.571257 4.894469 0.000000 7.621499 6.053419 6.317297 12.499095 14.034522 11.826575 14.836084 10.307682 9.600700 9.718253 16.353968 7.465825 8.198423 8.335547 3.485485 3.947459 2.182328 5.435503 3.437819 4.656974 1.096774 2.694738 2.168617 4.885264 4.085384 12.197467 12.268683 14.358729 14.417023 12.288222 12.217675 14.647010 14.584623 10.244900 10.451631 16.717840 16.955014 16.661462 8.035939 4.338901 5.618169 0.000000 8.491034 7.066950 6.490349 13.052854 14.590261 12.650612 15.167980 11.165772 10.458672 10.593955 16.708688 8.393310 9.088727 9.242184 3.483924 4.672185 2.182741 6.018992 4.887017 3.934958 2.693469 1.096568 4.085434 3.441525 2.168654 12.619152 12.742026 14.978857 15.082941 13.221694 13.104475 14.907110 14.796485 11.075370 11.313387 17.170183 17.171580 17.072924 8.944617 5.960813 5.026432 2.436491 0.000000 6.332504 4.684779 5.844194 11.169052 12.658143 10.259328 13.654144 8.764805 8.104119 8.196844 15.116612 6.030924 6.758231 6.871164 3.971003 3.450967 3.455415 4.672379 2.180787 5.405984 2.168145 4.651389 1.094643 6.197855 5.891885 11.009472 11.029640 12.917181 12.929628 10.606520 10.585508 13.543499 13.527014 8.767189 8.929710 15.383096 15.838400 15.366447 6.634228 2.506859 6.042220 2.508551 4.784434 0.000000 7.545648 6.510277 4.630837 10.711871 12.149398 10.805986 12.348434 9.532773 8.945286 9.099150 13.855738 7.333966 7.856634 8.028072 3.454239 4.709874 3.930645 5.084678 5.924063 2.158991 5.363012 3.427855 6.202570 1.095686 2.187268 10.102609 10.311572 12.629263 12.801694 11.532794 11.348430 12.010107 11.820647 9.496031 9.762498 14.452334 14.105113 14.294634 7.902335 6.851589 2.487877 5.961925 4.343095 7.277694 0.000000 8.900937 7.690339 6.352892 12.819301 14.308495 12.714839 14.639386 11.329505 10.667059 10.814998 16.165937 8.804131 9.417780 9.581900 3.967684 5.420397 3.456286 6.366063 6.204100 3.447548 4.649816 2.166560 5.892053 2.192173 1.095315 12.266841 12.441831 14.755546 14.904504 13.383337 13.222553 14.316881 14.156286 11.240015 11.499796 16.719773 16.479023 16.581627 9.338942 7.279841 4.347982 4.784116 2.507988 6.812212 2.515570 0.000000 C22H21ClO2 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 0 331.6871999999998 AuxInfo=1/0/N:11,7,5,4,25,24,23,6,22,21,20,19,10,14,9,8,17,15,16,13,12,18,1,3,2/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:46ClOO1CCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s8;s8;s7;s2;s1s9s12;s10s12;;s15;s15;s2s3s16;s16;s15;s17;s17;s19s21;s20;s22s24;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s11;s11;s14;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4725321 0.0680952 0.0641331 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= 19306 NPrTT= 97607 LenC2= 14349 LenP2D= 43626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.03D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 273 274 274 274 274 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1459.58981695910 -1459.54442079437 0.045396164734 -1459.83113143250 -0.286710638132 -1459.03595397473 0.795177457769 -1459.99018393374 -0.954229959013 -1460.04270651603 -0.052522582285 -1460.05446356445 -0.011757048420 -1460.05509033364 -0.000626769193 -1460.05522369030 -0.000133356661 -1460.05523791770 -0.000014227396 -1460.05538862595 -0.000150708249 -1460.05539850387 -0.000009877917 -1460.05539557277 0.000002931099 -1460.05539902738 -0.000003454617 -1460.05539912803 -0.000000100650 -1460.05539913112 -0.000000003088 -1460.05539913126 -0.000000000139 -1460.05539913127 -0.000000000008 -1460.05539913 18 1.453597300646e+03 -7.563621093987e+03 2.577943983162e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 939524096 MDV= 939338299 LenX= 939338299 LenY= 939247858 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523332 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= 620000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 7.62D+02 1.71D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 2.58D+02 2.49D+00. 138 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 9.24D-01 1.15D-01. 138 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 4.85D-04 1.99D-03. 94 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 1.48D-07 4.51D-05. 13 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 1.78D-11 3.32D-07. 2 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 3.03D-15 5.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 661 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 387.618 -10.029 241.399 -10.902 12.877 175.293 623.114 -4.491 506.050 -18.542 41.612 339.577 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5436.200S 2017-12-16T07:17:00.000+01:00 -100.70482 -18.81150 -18.76608 -10.03681 -9.97804 -9.97038 -9.93451 -9.93112 -9.92688 -9.92607 -9.92253 -9.92027 -9.92020 -9.91976 -9.91749 -9.91508 -9.91351 -9.91273 -9.91140 -9.90389 -9.90305 -9.89507 -9.89082 -9.89038 -9.88081 -9.18370 -7.00963 -6.99566 -6.99529 -1.01412 -0.94275 -0.81168 -0.80431 -0.76822 -0.75683 -0.73228 -0.72078 -0.70432 -0.68106 -0.67699 -0.67302 -0.65847 -0.62021 -0.59471 -0.57044 -0.56485 -0.55949 -0.55165 -0.53301 -0.51580 -0.51345 -0.48028 -0.46727 -0.45270 -0.45098 -0.43788 -0.43092 -0.42001 -0.41770 -0.40605 -0.39840 -0.39093 -0.38887 -0.38526 -0.38071 -0.37916 -0.37432 -0.37004 -0.36321 -0.35577 -0.35153 -0.33919 -0.33906 -0.33620 -0.32524 -0.32079 -0.31328 -0.30689 -0.30320 -0.29911 -0.29252 -0.28905 -0.28649 -0.27818 -0.27711 -0.26916 -0.26806 -0.26229 -0.23523 -0.23150 -0.22783 -0.21435 -0.20618 -0.10229 -0.04988 -0.04942 -0.04752 -0.04328 -0.01965 0.00617 0.04948 0.07133 0.07665 0.08425 0.09227 0.10138 0.10232 0.10438 0.10701 0.11971 0.12714 0.13117 0.13207 0.13496 0.13868 0.14186 0.14242 0.15074 0.15317 0.15710 0.15903 0.17449 0.17523 0.17749 0.17822 0.18507 0.18700 0.18841 0.19536 0.20165 0.20835 0.21254 0.21288 0.22391 0.23322 0.23421 0.23586 0.24349 0.24558 0.24725 0.25775 0.26309 0.26803 0.27291 0.27755 0.27819 0.28564 0.29330 0.29339 0.29656 0.30485 0.31069 0.31597 0.32052 0.32687 0.32903 0.33226 0.33620 0.33984 0.34414 0.34754 0.35427 0.35670 0.36151 0.36285 0.36527 0.37323 0.37555 0.37951 0.38476 0.39083 0.39304 0.39366 0.39819 0.40012 0.40158 0.40540 0.41143 0.41435 0.42390 0.42418 0.42613 0.44050 0.44992 0.45386 0.46451 0.46945 0.47291 0.48080 0.48694 0.49808 0.50229 0.51301 0.51862 0.52890 0.53378 0.54974 0.56390 0.57046 0.57222 0.58430 0.58776 0.60148 0.61598 0.62035 0.62470 0.62979 0.64008 0.64888 0.66350 0.68818 0.69479 0.70084 0.71732 0.73424 0.74292 0.75535 0.76593 0.77723 0.78777 0.81417 0.82713 0.85026 0.85859 0.87967 0.89092 0.89543 0.91712 0.92730 0.94265 0.95075 0.95715 0.96353 0.97282 0.97996 0.98209 0.98695 1.00209 1.00738 1.01209 1.02379 1.03900 1.05310 1.05642 1.06491 1.07974 1.08293 1.09116 1.12538 1.13356 1.14351 1.15138 1.16900 1.17930 1.18329 1.18609 1.21810 1.22735 1.23228 1.24211 1.26693 1.31862 1.33032 1.35785 1.36692 1.42252 1.45592 1.46973 1.49206 1.74391 1.79462 5.88800 5.91420 5.93182 8.86062 22.24988 22.31442 22.46763 22.49342 22.51553 22.53415 22.56950 22.57078 22.59524 22.59654 22.60987 22.63162 22.65420 22.66630 22.67598 22.67736 22.68924 22.69214 22.72386 22.75869 22.77830 22.78276 41.54827 41.56669 217.76815 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 Cl O O C C C C 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 H H H -0.034266 -0.335390 -0.220532 -0.374858 -0.335102 -0.574009 -0.358691 0.546307 -0.432352 -0.403326 -0.693837 0.505669 -0.283690 -0.343761 0.199792 0.116570 0.403764 0.142875 -0.334700 -0.358942 -0.431866 -0.427934 -0.242051 -0.245293 -0.243210 0.211705 0.207265 0.189225 0.186993 0.208278 0.210994 0.197051 0.198793 0.260186 0.239487 0.209600 0.217472 0.210227 0.250933 0.282323 0.299923 0.242701 0.238833 0.234647 0.231085 0.231110 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 Cl O O C C C C C C C C C C C C C C C C C C C C C C -0.034266 -0.335390 -0.220532 0.044112 0.041116 -0.154737 0.037153 0.546307 -0.172166 -0.163839 -0.056537 0.505669 -0.283690 -0.092827 0.199792 0.116570 0.403764 0.142875 -0.052377 -0.059019 -0.189165 -0.189101 -0.007404 -0.014208 -0.012100 0.00000 6.39043989e-02 -2.39567063e-01 -6.43725649e-01 3.87618211e+02 -1.00287172e+01 2.41398919e+02 -1.09019148e+01 1.28772963e+01 1.75293353e+02 -15.8059 -4.7529 -0.0005 0.0024 0.0025 2.4383 4.6770 13.8164 19.8999 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.1698 13.7252 19.7103 27.8226 41.6535 46.8161 62.3838 89.2892 97.9311 121.3161 124.4682 140.1973 170.9350 178.1721 190.1775 211.1483 221.0014 229.1719 249.0285 288.6030 327.2589 360.1913 364.9718 391.0440 397.6079 437.6191 441.0757 448.5589 470.1450 485.3619 501.3686 512.5456 530.2158 562.0523 601.1074 622.8689 652.6717 674.1913 700.5371 708.7808 726.6449 735.2995 754.1977 754.2650 769.9271 787.9437 790.0831 825.4880 829.0600 836.9307 845.9517 869.8362 883.1427 892.4409 902.2363 937.9564 949.7080 954.2931 958.1563 976.8175 999.3650 1000.0644 1006.8452 1027.2441 1031.4785 1046.0930 1075.8912 1078.0171 1081.5020 1085.9478 1110.4224 1137.0500 1152.7037 1175.2087 1185.7773 1195.1536 1197.1381 1222.7454 1235.3215 1240.3710 1244.6033 1251.3627 1261.2589 1279.1937 1285.1771 1289.9601 1299.8175 1337.4962 1353.5214 1374.0235 1374.6939 1388.6738 1395.1522 1402.9314 1412.8251 1439.7183 1451.1788 1464.3977 1465.5892 1473.9670 1477.2711 1479.0105 1483.2173 1489.2149 1516.7107 1576.1550 1582.4929 1589.7273 1608.2357 1627.6255 1645.0588 2952.0621 2966.7870 2971.8142 2972.5747 2981.5805 2992.0441 3014.1131 3028.0467 3049.9287 3069.0168 3072.1103 3123.2203 3126.3678 3133.4090 3138.0357 3152.1023 3156.0119 3159.8818 3166.4270 3187.8283 3189.4838 4.5330 7.1865 5.1720 4.4750 3.2194 3.0109 4.9959 2.3316 4.9332 3.2698 2.2301 4.6017 5.1730 4.1147 6.3072 5.2971 4.5986 1.1203 7.3337 4.5065 3.8121 5.1718 5.1427 5.2334 3.5523 3.8613 4.2379 3.7625 3.2877 4.6686 6.4301 3.9195 6.6420 6.1267 5.6645 3.5097 5.5743 6.7834 4.0464 3.4200 1.0680 5.0192 1.5369 1.1762 4.4790 2.0938 3.9732 2.6268 1.6557 1.2903 2.1235 3.9231 1.5339 1.6330 2.0536 7.3370 1.3911 1.2325 1.3817 1.3893 3.7928 1.4010 1.3288 3.2984 2.5765 3.2023 3.9600 2.3287 1.3648 2.1971 2.3015 1.2977 1.4159 1.1499 1.4282 1.5426 1.5910 3.1155 1.7698 1.3482 2.3432 1.3381 1.4284 1.7904 1.0608 1.1426 1.4017 1.4354 1.6360 5.9674 2.3947 1.2159 3.1589 3.0443 6.1821 2.3661 2.3567 1.0768 1.0848 1.0916 1.0480 2.8255 1.0811 1.0949 3.9037 7.6509 7.0447 5.6320 7.2354 6.4405 11.0370 1.0589 1.0592 1.0502 1.0451 1.0595 1.0983 1.1010 1.1034 1.1047 1.1008 1.0992 1.0871 1.0879 1.0893 1.0908 1.0922 1.0949 1.0981 1.0960 1.0950 1.0945 0.0002 0.0008 0.0012 0.0020 0.0033 0.0039 0.0115 0.0110 0.0279 0.0284 0.0204 0.0533 0.0891 0.0770 0.1344 0.1391 0.1323 0.0347 0.2680 0.2212 0.2405 0.3953 0.4036 0.4715 0.3309 0.4357 0.4858 0.4460 0.4282 0.6480 0.9523 0.6067 1.1002 1.1403 1.2059 0.8023 1.3990 1.8166 1.1700 1.0123 0.3323 1.5989 0.5151 0.3942 1.5644 0.7659 1.4613 1.0546 0.6705 0.5325 0.8953 1.7489 0.7049 0.7663 0.9849 3.8031 0.7393 0.6613 0.7473 0.7810 2.2318 0.8256 0.7937 2.0507 1.6151 2.0647 2.7007 1.5945 0.9406 1.5266 1.6720 0.9885 1.1085 0.9357 1.1832 1.2983 1.3434 2.7444 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