Gaussian 09 GINC-KIMIK2125 CBGUSER 000088692 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.12719999999996 0 1 AuxInfo=1/0/N:11,12,10,14,8,5,7,9,6,13,3,4,2,1/E:(1,2)/CRV:10.3,13.1/rA:36OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s4s6;s5s6;s3;s6;s9;s9;s1s2;s13;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5829.inp" -scrdir="/scratch/" chk=000088692.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000088692 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 4 13 13 4 5 9 15 7 16 8 17 18 7 8 10 19 20 21 22 23 11 12 24 25 26 27 28 29 30 31 32 33 14 34 35 36 1.4244 1.3667 1.2238 1.5383 1.5353 1.53 1.1 1.5331 1.097 1.528 1.0963 1.0946 1.5391 1.5343 1.5309 1.0986 1.1001 1.0899 1.098 1.0966 1.5245 1.5247 1.0977 1.0956 1.0926 1.0949 1.0953 1.0961 1.0939 1.0954 1.0962 1.0942 1.4986 1.0929 1.0927 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 5 5 9 1 1 1 3 3 7 3 3 3 8 8 17 7 7 7 8 8 10 4 4 4 6 6 20 5 5 5 6 6 22 3 3 3 11 11 12 6 6 6 25 25 26 9 9 9 28 28 29 9 9 9 31 31 32 1 1 2 13 13 13 34 34 35 1 3 3 3 3 3 3 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 5 9 15 9 15 15 3 7 16 7 16 16 8 17 18 17 18 18 8 10 19 10 19 19 6 20 21 20 21 21 6 22 23 22 23 23 11 12 24 12 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 2 14 14 34 35 36 35 36 36 115.7244 111.421 111.7873 107.2652 110.1764 107.3737 108.6351 110.1904 110.1207 108.2655 111.6083 109.4969 107.0512 111.4168 110.5944 111.1962 110.0868 106.5613 106.8112 111.1407 112.6913 107.2662 111.6084 107.4522 106.3251 114.3993 106.5106 115.8486 106.6452 108.2918 104.2414 113.1961 108.5783 109.6063 108.6543 110.228 106.3278 110.3302 110.3344 110.2277 110.8559 107.3589 107.6541 110.117 112.793 110.8419 107.1162 107.4424 108.3172 111.7349 110.5683 112.1139 107.4442 108.6725 106.0389 111.6308 110.5684 112.1296 107.4681 108.6578 106.128 126.127 109.8182 124.0548 109.7937 109.8157 109.3631 110.6506 108.58 108.6052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 4 4 5 5 5 9 9 9 15 15 15 4 4 4 9 9 9 15 15 15 4 4 4 5 5 5 15 15 15 1 1 1 3 3 3 16 16 16 3 3 3 17 17 17 18 18 18 8 8 8 10 10 10 19 19 19 7 7 7 10 10 10 19 19 19 7 7 7 8 8 8 19 19 19 3 3 3 12 12 12 24 24 24 3 3 3 11 11 11 24 24 24 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 4 4 4 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 3 7 16 2 14 1 7 16 1 7 16 1 7 16 8 17 18 8 17 18 8 17 18 11 12 24 11 12 24 11 12 24 6 20 21 6 20 21 6 20 21 6 22 23 6 22 23 6 22 23 4 20 21 4 20 21 4 20 21 5 22 23 5 22 23 5 22 23 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 178.5386 -57.916 58.8129 0.0049 179.9766 69.3205 -53.3553 -171.7027 -54.4469 -177.1227 64.5298 -173.4324 63.8917 -54.4557 55.5706 -67.2145 174.2892 -179.7536 57.4613 -61.0351 -61.6106 175.6043 57.108 -176.9527 -54.1184 64.6479 58.582 -178.5837 -59.8173 -58.7819 64.0524 -177.1813 -71.6953 170.755 55.3688 51.0204 -66.5293 178.0844 170.8205 53.2708 -62.1154 -54.98 65.7605 -178.4816 68.0956 -171.1638 -55.4059 -176.4352 -55.6946 60.0632 -49.2782 68.1946 179.8646 76.8535 -165.6737 -54.0037 -166.4664 -48.9936 62.6765 50.9777 -69.7198 174.1367 -75.7514 163.5512 47.4077 168.0523 47.3549 -68.7887 171.0419 -69.3609 52.29 -63.0783 56.5189 178.1699 53.8032 173.4005 -64.9486 50.6665 170.2891 -71.6109 -71.8624 47.7603 165.8603 170.8079 -69.5695 48.5305 -51.7596 -171.3439 70.434 70.7669 -48.8175 -167.0396 -172.0842 68.3314 -49.8907 60.4901 -61.3861 179.53 -119.5375 118.5863 -0.4976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7887 LenP2D= 26522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.37D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00219 0.00392 0.00437 0.00458 0.00490 0.00554 0.00706 0.00822 0.01878 0.02068 0.02232 0.03495 0.03607 0.03807 0.03954 0.04190 0.04322 0.04411 0.04648 0.04793 0.04835 0.04981 0.05066 0.05189 0.05408 0.05431 0.05449 0.05578 0.05630 0.05642 0.05651 0.05737 0.06416 0.07087 0.07344 0.07446 0.07829 0.08267 0.08390 0.08865 0.08925 0.10232 0.12943 0.14354 0.15556 0.15839 0.15971 0.15982 0.16000 0.16000 0.16002 0.16006 0.16012 0.16046 0.16136 0.16229 0.16522 0.16823 0.17769 0.17929 0.19855 0.20918 0.23454 0.25247 0.26091 0.26768 0.27379 0.28277 0.28883 0.29267 0.29442 0.29897 0.30213 0.30559 0.31185 0.32726 0.33439 0.33708 0.33862 0.33911 0.33946 0.34044 0.34069 0.34100 0.34110 0.34152 0.34174 0.34206 0.34224 0.34322 0.34324 0.34382 0.34469 0.34533 0.34559 0.34631 0.34786 0.34830 0.41516 0.53216 0.92213 RFO step: Lambda=-6.37005911D-08. 1 2 3 0.00179793 0.00000227 0.00000000 0.00000193 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 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 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 2.85501 2.63738 2.36910 2.92139 2.93343 2.95302 2.10734 2.91453 2.08717 2.92561 2.09301 2.08844 2.93363 2.93492 2.92721 2.09841 2.09797 2.09130 2.09837 2.09358 2.92787 2.92878 2.09628 2.09116 2.08454 2.09123 2.09385 2.08972 2.08617 2.09385 2.08964 2.08681 2.86283 2.08557 2.08700 2.07769 2.04307 1.92172 1.96814 1.83520 1.97828 1.88008 1.87184 1.86224 1.91914 1.85772 1.98437 1.94259 1.89355 1.95268 1.90125 1.91851 1.92426 1.90022 1.86491 1.91226 1.97629 1.86574 1.95691 1.88011 1.86724 2.01271 1.85285 1.90152 1.89700 1.93508 1.85666 1.96871 1.89502 1.91824 1.90249 1.91314 1.86309 1.94654 1.95986 1.87087 1.90765 1.89014 1.88624 1.92833 1.94952 1.93389 1.89188 1.88013 1.87774 1.93301 1.92706 1.96287 1.87796 1.88462 1.87521 1.93580 1.92467 1.96632 1.87652 1.88384 1.87325 2.15816 1.92575 2.19928 1.92455 1.91890 1.91525 1.87297 1.91803 1.91374 2.57374 -1.54988 0.49776 -0.01853 3.12417 1.23578 -0.88286 -3.02756 -0.99273 -3.11137 1.02712 -3.02667 1.13788 -1.00682 0.95921 -1.17269 3.07259 -3.10110 1.05020 -0.98771 -1.03309 3.11820 1.08029 -3.03678 -0.88872 1.18025 1.04801 -3.08711 -1.01814 -1.02475 1.12331 -3.09090 -1.22606 2.95558 0.96244 0.86054 -1.24101 3.04904 3.03192 0.93037 -1.06277 -1.01049 1.10006 3.13205 1.10817 -3.06446 -1.03247 -3.13443 -1.02388 1.00811 -0.84976 1.22751 -3.02082 1.34900 -2.85692 -0.82207 -2.88239 -0.80513 1.22972 0.92016 -1.18613 3.06365 -1.28962 2.88727 0.85387 2.94370 0.83741 -1.19599 3.06021 -1.11553 0.97779 -1.04824 1.05921 -3.13066 1.00929 3.11674 -1.07312 1.03108 3.10940 -1.07945 -1.14648 0.93184 3.02618 3.08565 -1.11922 0.97512 -0.99882 -3.07560 1.11509 1.17094 -0.90583 -2.99833 -3.05872 1.14769 -0.94481 0.98107 -1.08071 3.09624 -2.15937 2.06203 -0.04420 0.00005 0.00006 -0.00005 -0.00002 -0.00003 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00016 0.00006 0.00003 0.00007 -0.00004 -0.00009 0.00000 0.00004 -0.00003 -0.00003 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00007 0.00001 0.00001 -0.00004 0.00015 0.00000 -0.00008 0.00004 -0.00003 0.00005 0.00003 0.00011 -0.00014 0.00016 -0.00012 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00003 -0.00004 0.00000 -0.00001 -0.00003 0.00007 -0.00003 0.00001 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0.00004 -0.00003 -0.00003 0.00003 0.00010 -0.00001 0.00003 -0.00013 -0.00007 0.00009 -0.00001 0.00009 0.00003 0.00005 -0.00006 -0.00001 -0.00010 -0.00114 -0.00093 -0.00114 -0.00024 -0.00015 0.00054 0.00048 0.00056 0.00050 0.00044 0.00052 0.00045 0.00039 0.00048 -0.00032 -0.00045 -0.00042 -0.00020 -0.00032 -0.00029 -0.00029 -0.00041 -0.00039 -0.00131 -0.00127 -0.00118 -0.00141 -0.00137 -0.00128 -0.00127 -0.00122 -0.00113 -0.00049 -0.00044 -0.00038 -0.00026 -0.00021 -0.00015 -0.00032 -0.00027 -0.00021 -0.00009 -0.00017 -0.00012 0.00005 -0.00003 0.00002 -0.00003 -0.00011 -0.00007 -0.00003 0.00002 -0.00013 0.00002 0.00008 -0.00007 0.00011 0.00016 0.00001 0.00022 0.00023 0.00028 0.00007 0.00009 0.00013 0.00018 0.00019 0.00024 -0.00010 -0.00008 -0.00006 -0.00010 -0.00008 -0.00005 -0.00024 -0.00022 -0.00019 -0.00075 -0.00074 -0.00081 -0.00092 -0.00091 -0.00098 -0.00073 -0.00072 -0.00079 -0.00030 -0.00030 -0.00022 -0.00021 -0.00021 -0.00013 -0.00048 -0.00048 -0.00040 -0.00113 -0.00113 -0.00105 -0.00104 -0.00104 -0.00096 -0.00018 0.00016 -0.00002 0.00007 -0.00011 -0.00002 -0.00003 0.00013 -0.00007 -0.00010 0.00001 -0.00001 -0.00010 0.00001 -0.00004 -0.00002 -0.00002 -0.00005 -0.00002 -0.00003 -0.00012 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00003 -0.00001 -0.00003 -0.00002 -0.00002 -0.00004 -0.00015 -0.00001 0.00001 -0.00005 0.00006 0.00004 0.00001 0.00003 -0.00008 -0.00004 0.00003 0.00027 -0.00026 0.00012 0.00003 -0.00006 -0.00010 0.00009 0.00002 0.00002 0.00002 -0.00009 -0.00005 -0.00011 0.00019 0.00009 -0.00003 -0.00010 -0.00005 0.00001 0.00015 -0.00002 -0.00010 0.00002 -0.00007 0.00004 0.00003 0.00000 -0.00010 0.00003 0.00000 -0.00006 0.00006 0.00007 0.00008 -0.00017 0.00002 -0.00006 0.00009 0.00002 0.00001 0.00000 -0.00007 0.00011 -0.00001 -0.00010 -0.00003 0.00004 0.00000 -0.00004 0.00005 0.00009 -0.00002 -0.00001 -0.00009 0.00001 0.00005 -0.00006 0.00008 0.00000 0.00007 -0.00011 0.00004 -0.00007 -0.00272 -0.00266 -0.00285 -0.00015 -0.00016 0.00020 0.00031 0.00047 0.00026 0.00037 0.00053 0.00019 0.00030 0.00047 -0.00026 -0.00036 -0.00031 -0.00027 -0.00037 -0.00032 -0.00031 -0.00040 -0.00036 -0.00225 -0.00215 -0.00205 -0.00226 -0.00215 -0.00205 -0.00219 -0.00208 -0.00199 -0.00024 -0.00023 -0.00022 -0.00005 -0.00004 -0.00003 -0.00019 -0.00018 -0.00017 -0.00002 -0.00010 -0.00008 0.00008 0.00000 0.00002 -0.00003 -0.00011 -0.00009 -0.00015 -0.00003 -0.00016 -0.00014 -0.00001 -0.00014 -0.00003 0.00009 -0.00003 0.00019 0.00019 0.00023 0.00005 0.00005 0.00009 0.00018 0.00018 0.00023 -0.00030 -0.00027 -0.00028 -0.00033 -0.00029 -0.00030 -0.00049 -0.00045 -0.00046 -0.00096 -0.00094 -0.00102 -0.00105 -0.00103 -0.00111 -0.00102 -0.00100 -0.00108 -0.00054 -0.00053 -0.00050 -0.00051 -0.00050 -0.00048 -0.00066 -0.00065 -0.00063 -0.00150 -0.00142 -0.00137 -0.00151 -0.00142 -0.00137 2.85483 2.63754 2.36909 2.92147 2.93332 2.95300 2.10730 2.91465 2.08710 2.92552 2.09303 2.08843 2.93353 2.93493 2.92718 2.09840 2.09795 2.09125 2.09835 2.09356 2.92775 2.92878 2.09628 2.09113 2.08452 2.09121 2.09383 2.08971 2.08614 2.09383 2.08962 2.08676 2.86267 2.08556 2.08701 2.07764 2.04313 1.92176 1.96815 1.83524 1.97820 1.88005 1.87187 1.86252 1.91888 1.85785 1.98441 1.94253 1.89344 1.95277 1.90127 1.91852 1.92427 1.90013 1.86486 1.91215 1.97648 1.86582 1.95688 1.88001 1.86719 2.01272 1.85299 1.90150 1.89690 1.93510 1.85659 1.96875 1.89506 1.91824 1.90239 1.91316 1.86310 1.94648 1.95992 1.87094 1.90773 1.88997 1.88626 1.92828 1.94961 1.93391 1.89189 1.88013 1.87768 1.93312 1.92704 1.96277 1.87793 1.88466 1.87520 1.93576 1.92472 1.96641 1.87651 1.88384 1.87316 2.15817 1.92580 2.19921 1.92463 1.91891 1.91531 1.87286 1.91806 1.91366 2.57102 -1.55254 0.49491 -0.01869 3.12402 1.23597 -0.88255 -3.02709 -0.99247 -3.11100 1.02765 -3.02647 1.13818 -1.00636 0.95894 -1.17304 3.07228 -3.10137 1.04983 -0.98803 -1.03340 3.11780 1.07994 -3.03904 -0.89087 1.17820 1.04575 -3.08927 -1.02019 -1.02694 1.12122 -3.09289 -1.22630 2.95535 0.96222 0.86049 -1.24105 3.04901 3.03173 0.93019 -1.06294 -1.01051 1.09996 3.13197 1.10825 -3.06446 -1.03245 -3.13447 -1.02399 1.00802 -0.84991 1.22748 -3.02098 1.34886 -2.85693 -0.82221 -2.88243 -0.80504 1.22969 0.92035 -1.18594 3.06389 -1.28957 2.88732 0.85396 2.94388 0.83759 -1.19577 3.05990 -1.11580 0.97751 -1.04857 1.05892 -3.13096 1.00881 3.11629 -1.07358 1.03011 3.10846 -1.08048 -1.14753 0.93081 3.02507 3.08463 -1.12022 0.97404 -0.99936 -3.07613 1.11458 1.17043 -0.90634 -2.99881 -3.05939 1.14703 -0.94544 0.97957 -1.08212 3.09487 -2.16088 2.06062 -0.04557 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000012 0.006641 0.001798 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.661113e-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 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 4 13 13 4 5 9 15 7 16 8 17 18 7 8 10 19 20 21 22 23 11 12 24 25 26 27 28 29 30 31 32 33 14 34 35 36 1.5108 1.3956 1.2537 1.5459 1.5523 1.5627 1.1152 1.5423 1.1045 1.5482 1.1076 1.1052 1.5524 1.5531 1.549 1.1104 1.1102 1.1067 1.1104 1.1079 1.5494 1.5498 1.1093 1.1066 1.1031 1.1066 1.108 1.1058 1.104 1.108 1.1058 1.1043 1.5149 1.1036 1.1044 1.0995 -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 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 4 4 4 4 5 5 9 1 1 1 3 3 7 3 3 3 8 8 17 7 7 7 8 8 10 4 4 4 6 6 20 5 5 5 6 6 22 3 3 3 11 11 12 6 6 6 25 25 26 9 9 9 28 28 29 9 9 9 31 31 32 1 1 2 13 13 13 34 34 35 1 3 3 3 3 3 3 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 5 9 15 9 15 15 3 7 16 7 16 16 8 17 18 17 18 18 8 10 19 10 19 19 6 20 21 20 21 21 6 22 23 22 23 23 11 12 24 12 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 2 14 14 34 35 36 35 36 36 117.0592 110.1062 112.766 105.1493 113.3472 107.7209 107.2483 106.6988 109.9587 106.4398 113.6961 111.3022 108.4922 111.8805 108.9335 109.9223 110.2518 108.8746 106.8515 109.5646 113.233 106.8988 112.1226 107.7221 106.9848 115.3196 106.1603 108.9492 108.6899 110.8719 106.3787 112.7987 108.5768 109.9069 109.0045 109.6147 106.7475 111.5285 112.2919 107.193 109.3004 108.2973 108.0734 110.4854 111.6994 110.8039 108.3969 107.7238 107.5868 110.7534 110.4122 112.4643 107.5992 107.9808 107.4414 110.913 110.2756 112.6619 107.5169 107.9363 107.3295 123.6534 110.3372 126.0093 110.2688 109.9451 109.7355 107.3134 109.8949 109.649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 4 4 5 5 5 9 9 9 15 15 15 4 4 4 9 9 9 15 15 15 4 4 4 5 5 5 15 15 15 1 1 1 3 3 3 16 16 16 3 3 3 17 17 17 18 18 18 8 8 8 10 10 10 19 19 19 7 7 7 10 10 10 19 19 19 7 7 7 8 8 8 19 19 19 3 3 3 12 12 12 24 24 24 3 3 3 11 11 11 24 24 24 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 4 4 4 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 3 7 16 2 14 1 7 16 1 7 16 1 7 16 8 17 18 8 17 18 8 17 18 11 12 24 11 12 24 11 12 24 6 20 21 6 20 21 6 20 21 6 22 23 6 22 23 6 22 23 4 20 21 4 20 21 4 20 21 5 22 23 5 22 23 5 22 23 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 147.4647 -88.8016 28.5198 -1.062 179.0019 70.8048 -50.5842 -173.4665 -56.8791 -178.2681 58.8496 -173.4153 65.1957 -57.6867 54.9585 -67.19 176.0466 -177.6798 60.1718 -56.5916 -59.1919 178.6596 61.8962 -173.995 -50.9201 67.6235 60.0465 -176.8786 -58.335 -58.7141 64.3608 -177.0956 -70.2478 169.3424 55.144 49.3054 -71.1045 174.6971 173.716 53.3062 -60.8922 -57.8971 63.0287 179.4532 63.4937 -175.5806 -59.156 -179.5899 -58.6641 57.7605 -48.6874 70.3311 -173.0805 77.2921 -163.6894 -47.101 -165.149 -46.1305 70.4579 52.7214 -67.9603 175.5344 -73.8898 165.4285 48.9232 168.6616 47.9799 -68.5254 175.3369 -63.9151 56.0233 -60.0598 60.6883 -179.3734 57.8282 178.5763 -61.4854 59.0763 178.1553 -61.8482 -65.6883 53.3907 173.3872 176.7946 -64.1263 55.8702 -57.2284 -176.2189 63.8899 67.0902 -51.9003 -171.7915 -175.2519 65.7575 -54.1337 56.2114 -61.92 177.4015 -123.7229 118.1458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 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1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13228 0.85935 0.94165 0.89927 1.07330 1.20566 1.18715 0.20646 0.39486 0.34575 1.13247 0.85920 0.97310 0.84616 1.20162 1.08232 1.11977 0.37681 0.38420 0.25323 1.17429 0.81399 0.72271 0.58411 0.86481 0.88223 0.89271 0.03666 -0.00288 0.10099 1.17435 0.81396 0.73838 0.61016 0.87970 0.90247 0.80118 -0.01179 0.12522 0.05901 1.17422 0.81416 0.72108 0.62964 0.91665 0.87500 0.89575 0.20908 0.09611 0.17908 1.17430 0.81415 0.72265 0.55593 0.86844 0.88695 0.87223 0.02674 0.06888 0.02325 1.17421 0.81410 0.71760 0.66838 0.93864 0.86246 0.89401 0.23452 0.06127 0.18899 1.17426 0.81416 0.72222 0.63115 0.87630 0.89055 0.90969 0.08765 0.15926 0.19465 1.17427 0.81410 0.72396 0.53968 0.87385 0.86651 0.90010 0.02521 0.02165 0.09710 1.17421 0.81429 0.72523 0.68924 0.90537 0.92533 0.89596 0.21441 0.23517 0.18249 1.17422 0.81426 0.72585 0.69294 0.88149 0.92208 0.92151 0.15522 0.22664 0.24778 1.17421 0.81425 0.72538 0.69717 0.92593 0.89779 0.90299 0.24912 0.19167 0.19606 1.17456 0.81396 0.81047 0.19428 0.80024 0.76256 0.90931 0.07953 0.11156 0.04406 1.17413 0.81427 0.72736 0.71059 0.93957 0.92896 0.89677 0.20783 0.20285 0.18366 0.51919 0.25850 0.52319 0.21230 0.51828 0.25396 0.52183 0.25436 0.52362 0.27503 0.51753 0.27905 0.51496 0.19778 0.52015 0.27799 0.51974 0.28085 0.52054 0.23630 0.51661 0.26751 0.51762 0.24911 0.51614 0.26521 0.51574 0.27401 0.51544 0.26976 0.51785 0.25114 0.51571 0.27185 0.51539 0.26996 0.51841 0.24391 0.50836 0.24889 0.50853 0.24477 0.50883 0.24763 -1.4099 0.4569 1.2187 1.9187 -91.1218 -85.7575 -87.6309 0.9268 6.3013 -3.9456 -2.9517 2.4125 0.5392 0.9268 6.3013 -3.9456 9.3789 -10.1212 -6.7095 7.9228 1.7780 14.1398 1.2058 1.4788 4.5306 -9.3226 -2181.2445 -1413.6826 -480.3416 -18.6807 28.2786 -33.8251 -15.4786 -9.4841 -6.1979 -586.8644 -442.5406 -318.1855 -36.2172 3.3230 -7.4514 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:11,12,10,14,8,5,7,9,6,13,3,4,2,1/E:(1,2)/CRV:10.3,13.1/rA:36OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s4s6;s5s6;s3;s6;s9;s9;s1s2;s13;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336400 0.000000 2.452484 4.166605 0.000000 1.510807 2.794114 1.545935 0.000000 3.024965 5.150700 1.552303 2.539577 0.000000 3.169813 4.650194 3.062257 2.614686 2.583088 0.000000 2.500394 3.422547 2.585544 1.542301 2.965098 1.552410 0.000000 3.672323 5.545602 2.568599 2.975861 1.548168 1.553092 2.537091 0.000000 2.927903 4.469594 1.562668 2.588728 2.602734 4.531433 3.976727 3.974401 0.000000 3.143986 4.710981 3.910735 3.326591 3.232194 1.549015 2.589710 2.573619 5.121319 0.000000 4.389643 6.014920 2.572820 3.955470 3.098390 5.461494 5.157211 4.504598 1.549363 6.135966 0.000000 3.420477 4.109720 2.584827 3.011144 3.977236 5.437729 4.476788 5.153196 1.549846 6.100037 2.527823 0.000000 1.395643 1.253676 3.680766 2.479670 4.415393 4.179735 3.272814 4.953670 3.929830 3.984199 5.459732 3.948969 0.000000 2.390086 2.469808 4.774061 3.802496 5.227139 5.112883 4.532601 5.850816 4.796059 4.481892 6.223691 4.941560 1.514942 0.000000 3.392212 4.740980 1.115156 2.129448 2.169567 3.387189 2.813443 2.779129 2.172308 4.553152 2.770948 2.832918 4.497042 5.730339 0.000000 2.108768 2.369909 2.202360 1.104482 3.509797 3.538966 2.163135 3.959126 2.848378 4.299544 4.249881 2.661237 2.529101 4.000245 2.458601 0.000000 2.716273 5.028322 2.179929 2.827477 1.107575 2.866993 3.356936 2.193314 2.840161 2.946260 3.465258 4.255583 4.078388 4.594561 3.085212 3.854682 0.000000 4.013301 6.133340 2.190922 3.499964 1.105156 3.524967 3.975897 2.173749 2.826583 4.191338 2.719870 4.285615 5.397970 6.150546 2.512633 4.356798 1.777012 0.000000 4.188271 5.373569 3.989321 3.515847 3.510157 1.110432 2.155278 2.166817 5.516607 2.153472 6.371531 6.350708 5.062494 6.019963 4.088255 4.292618 3.895186 4.319681 0.000000 3.425293 4.040363 2.876975 2.136439 3.416203 2.178782 1.110200 2.847451 4.298456 3.514520 5.323472 4.639656 4.134010 5.502453 2.653878 2.397186 4.074481 4.256950 2.379767 0.000000 2.693856 2.941867 3.523563 2.170692 3.955153 2.204283 1.106666 3.507177 4.754642 2.762881 6.067209 5.054299 2.999211 4.217614 3.815294 2.489476 4.157437 5.010142 2.571701 1.774869 0.000000 4.386248 6.029466 2.821350 3.357598 2.173745 2.183643 2.831327 1.110411 4.256178 3.509672 4.609187 5.294825 5.620444 6.680139 2.571417 4.148510 3.096957 2.482264 2.410193 2.692124 3.859462 0.000000 4.459636 6.445298 3.525684 3.994055 2.189115 2.189679 3.499988 1.107876 4.784290 2.733506 5.132035 6.089289 5.742541 6.451337 3.785668 5.020974 2.526927 2.495617 2.553607 3.855737 4.355293 1.780274 0.000000 2.599414 4.334236 2.167324 2.863392 2.801306 4.684104 4.268340 4.246375 1.109306 4.930457 2.170314 2.167793 3.548399 4.098258 3.073350 3.263730 2.585117 3.121503 5.755808 4.831262 4.919674 4.775312 4.925138 0.000000 4.145685 5.806055 4.659635 4.315956 3.668857 2.196312 3.543018 2.830571 5.861234 1.106595 6.694047 6.981225 5.029720 5.376207 5.255042 5.331118 3.344190 4.444085 2.478039 4.339160 3.780756 3.757097 2.537739 5.645993 0.000000 2.498284 4.352899 3.587686 3.095728 2.947461 2.209027 2.898398 2.852566 4.533172 1.103091 5.585704 5.557317 3.401168 3.692758 4.445522 4.097594 2.336633 3.908908 3.091706 3.940172 3.121644 3.902601 3.063169 4.145165 1.792162 0.000000 3.421087 4.464475 4.632844 3.717005 4.207634 2.200394 2.825039 3.535832 5.817273 1.106630 6.976696 6.601085 3.889158 4.323521 5.247151 4.517557 3.921617 5.221190 2.507149 3.747149 2.545971 4.351868 3.767043 5.602728 1.787396 1.783008 0.000000 4.985481 6.440103 2.822413 4.230435 3.451342 5.645921 5.279087 4.622791 2.201105 6.557252 1.108020 2.826400 6.051246 6.992344 2.560159 4.407149 4.095288 2.987031 6.427505 5.212158 6.244689 4.457115 5.303692 3.099547 7.110503 6.167029 7.392826 0.000000 5.019212 6.478628 3.534300 4.771727 4.116354 6.473436 6.093353 5.572360 2.195112 7.044659 1.105833 2.719356 5.932036 6.555635 3.774089 4.935633 4.318425 3.736236 7.418902 6.291603 6.931668 5.713785 6.170162 2.538545 7.620455 6.394588 7.850044 1.786483 0.000000 4.652677 6.568964 2.868740 4.334419 2.796164 5.352212 5.366300 4.204990 2.219544 5.913024 1.103954 3.508929 5.857228 6.488713 3.178457 4.861128 3.059771 2.131372 6.252110 5.615800 6.327725 4.401540 4.614833 2.514799 6.305359 5.356109 6.857492 1.789308 1.781403 0.000000 4.088841 4.567941 2.825554 3.288631 4.295243 5.606330 4.555764 5.282083 2.203561 6.506838 2.840821 1.108019 4.626977 5.794394 2.622958 2.770999 4.814681 4.531777 6.389501 4.447682 5.181585 5.192441 6.277170 3.098506 7.383937 6.126801 7.000814 2.690805 3.137363 3.877229 0.000000 4.242756 4.849220 3.541070 4.057625 4.789121 6.457168 5.553794 6.089254 2.193759 7.022385 2.705753 1.105789 4.651579 5.421554 3.810044 3.715391 4.957535 4.949039 7.403290 5.744880 6.104319 6.255529 6.958525 2.544669 7.872040 6.380833 7.540022 3.097960 2.427167 3.716315 1.785508 0.000000 2.923267 3.116197 2.902957 2.733320 4.326071 5.328450 4.195017 5.360716 2.222683 5.860954 3.509083 1.104291 3.105885 4.147502 3.292579 2.161921 4.473345 4.866145 6.235904 4.465051 4.546215 5.602443 6.334937 2.504239 6.836780 5.312878 6.191429 3.871278 3.719547 4.388865 1.789074 1.780360 0.000000 2.636834 3.194642 4.732233 4.084498 5.148014 5.552223 5.061103 6.023023 4.440903 4.948157 5.741562 4.654053 2.161357 1.103635 5.755138 4.327770 4.422388 5.935949 6.554154 6.014978 4.954612 6.873749 6.578472 3.573972 5.763422 4.003219 5.000585 6.619842 5.934050 5.974059 5.633959 4.952299 3.995654 0.000000 2.675842 3.163807 5.058885 4.101357 5.205077 4.813947 4.536064 5.641264 5.301280 3.889220 6.668727 5.697937 2.157817 1.104391 6.047041 4.523370 4.465414 6.156688 5.663627 5.595081 4.182459 6.567846 6.089746 4.573889 4.665442 3.111644 3.653012 7.449392 7.099207 6.771605 6.526634 6.250020 4.998149 1.778522 0.000000 3.333494 2.623736 5.699821 4.619589 6.271090 6.003462 5.293340 6.849320 5.661403 5.379183 7.112959 5.571088 2.151455 1.099464 6.590479 4.616584 5.681947 7.203982 6.836297 6.199199 4.813633 7.635119 7.481136 5.005892 6.284309 4.679606 5.057135 7.854171 7.370123 7.462361 6.386950 5.976385 4.654676 1.803515 1.801414 0.000000 0.6912891 0.6296693 0.4022561 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= 182 182 182 182 182 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7859 LenP2D= 26289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.52D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.668570260351 -619.822187318322 -0.153617057971 -619.979359578729 -0.157172260407 -618.839401725133 1.139957853596 -619.958788872571 -1.119387147438 -620.097235323326 -0.138446450755 -620.097590505187 -0.000355181861 -620.097936766497 -0.000346261311 -620.097954850547 -0.000018084050 -620.098073376378 -0.000118525831 -620.098073890376 -0.000000513998 -620.098073698549 0.000000191827 -620.098074067687 -0.000000369138 -620.098074088677 -0.000000020990 -620.098074089122 -0.000000000445 -620.098074089221 -0.000000000100 -620.098074089216 0.000000000005 -620.098074089 17 6.178647580975e+02 -3.488631514365e+03 1.228611045799e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137196. IVT= 122766 IEndB= 122766 NGot= 4160749568 MDV= 4015778093 LenX= 4015778093 LenY= 4015743796 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.54681867e-01 1.79745030e-01 4.79458839e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004197138 -0.010304776 0.026068047 0.016785171 -0.002837424 -0.039842791 0.006698787 0.000248171 0.016386335 -0.006338116 0.023874936 -0.033441439 0.003964778 0.008382986 -0.002510448 -0.000098530 0.000679729 0.003483844 -0.008945081 0.022458930 -0.008805509 0.001425844 0.002966629 -0.001250667 -0.003945697 -0.004601627 -0.004220333 0.002470967 0.002990588 0.003498224 -0.008283077 -0.003361710 0.005123456 -0.003334655 -0.010113490 0.000552011 0.004992311 -0.015200552 0.037599072 0.007316514 -0.003536463 0.000266202 -0.001725970 -0.000241601 -0.007460740 -0.000583367 -0.005775101 -0.004675002 0.002674584 -0.004320482 0.005615206 -0.007210932 -0.001670192 0.001376322 0.003078462 0.004627382 -0.005148213 -0.005449473 0.000566937 -0.006238686 0.003248517 -0.008904028 0.000363905 -0.004177169 0.002736402 -0.006426467 0.001371781 0.006083042 0.004616110 0.006163853 0.000191659 0.004943951 0.001343379 0.006361020 0.003716866 -0.002694034 -0.005713290 0.003946568 0.006948494 -0.002779420 -0.001420148 -0.003227221 0.004024609 -0.005843911 -0.004159527 -0.005694605 0.000742493 -0.000435042 0.005534907 0.003647495 -0.001942235 0.001905922 -0.007174279 -0.004928714 -0.004642591 0.001600649 0.006177244 -0.002147034 -0.001916403 -0.004653726 -0.002769019 0.006257377 -0.002416035 0.002393496 0.007787954 0.004085052 -0.001413938 -0.001217049 0.039842791 0.009032924 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -620.117781797022 -620.117847933068 -0.000066136046 -620.117848283688 -0.000000350620 -620.117848226696 0.000000056992 -620.117848375621 -0.000000148925 -620.117848380958 -0.000000005337 -620.117848381069 -0.000000000110 -620.117848381070 -0.000000000002 -620.117848381 8 6.168669812451e+02 -3.444861054222e+03 1.207407549053e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137196. IVT= 122766 IEndB= 122766 NGot= 4160749568 MDV= 4015778093 LenX= 4015778093 LenY= 4015743796 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.795147 -18.754347 -10.025047 -9.949010 -9.905458 -9.900824 -9.898220 -9.897674 -9.892402 -9.886797 -9.884622 -9.878263 -9.876720 -9.873643 -0.997706 -0.921658 -0.760997 -0.719163 -0.693194 -0.666082 -0.660339 -0.609134 -0.605371 -0.560487 -0.544548 -0.515277 -0.493566 -0.453147 -0.447366 -0.422900 -0.418660 -0.399145 -0.398817 -0.384757 -0.380365 -0.374878 -0.368856 -0.362274 -0.345962 -0.341245 -0.339003 -0.331533 -0.329994 -0.317886 -0.310299 -0.303153 -0.297168 -0.286506 -0.282678 -0.274546 -0.267409 -0.262817 -0.248514 -0.238087 -0.221547 -0.040108 0.053889 0.082387 0.087856 0.090947 0.095916 0.110500 0.114531 0.118211 0.123497 0.130230 0.133000 0.137571 0.142038 0.143998 0.152462 0.155062 0.163790 0.167629 0.173012 0.175002 0.178710 0.184884 0.191371 0.192625 0.196526 0.201367 0.204498 0.210984 0.218184 0.225835 0.229371 0.241441 0.245844 0.247752 0.258364 0.264517 0.278106 0.278563 0.284657 0.295958 0.312734 0.315996 0.320699 0.331425 0.343045 0.344638 0.356459 0.362039 0.370370 0.383560 0.391667 0.410640 0.420711 0.427647 0.435313 0.447041 0.459971 0.477642 0.485855 0.493162 0.503885 0.511593 0.521258 0.528418 0.542385 0.564704 0.572262 0.589634 0.638880 0.662669 0.683097 0.685251 0.733323 0.758458 0.797082 0.826636 0.846448 0.858304 0.876599 0.895293 0.908793 0.913250 0.962614 0.968436 0.988667 1.001684 1.028935 1.052815 1.057471 1.068398 1.074559 1.091453 1.095308 1.105859 1.116400 1.135321 1.139166 1.144407 1.162484 1.171809 1.194785 1.197398 1.216688 1.233060 1.270500 1.283113 1.314959 1.349838 1.357194 1.424244 1.458608 1.524556 1.686292 1.790810 22.376659 22.450154 22.554570 22.599644 22.612612 22.622202 22.655311 22.662968 22.676370 22.693323 22.704863 22.708711 41.536722 41.542296 29.115592 29.117140 15.958256 15.958689 15.954829 15.957842 15.959736 15.959500 15.956449 15.957861 15.957194 15.956849 15.956709 15.956971 2.479988 2.800895 1.369486 1.334766 1.498267 1.395911 1.490353 1.339691 1.384869 1.632163 1.356685 1.452423 1.348511 1.415802 1.187945 1.408076 1.274577 0.980798 1.453015 1.216437 1.157960 1.138262 1.114479 1.214726 1.286832 1.284959 1.106450 1.251517 1.039605 1.314865 1.324798 1.645855 1.242299 1.285091 1.444519 1.195584 1.366631 1.659752 1.444948 1.951500 2.418582 2.261327 1.962164 1.167471 1.244104 1.052960 1.124954 1.115417 1.146110 1.079636 1.087458 1.168193 1.190018 0.986607 1.071203 1.300630 1.156728 1.114881 1.195004 1.279237 1.297196 1.180482 1.220008 1.071368 1.334297 1.292517 1.217388 1.400154 1.117496 1.760449 1.572306 1.343246 1.374780 1.277567 1.423745 1.422278 1.373359 1.296993 1.408020 1.648248 1.373369 1.564795 1.486639 1.432860 1.523286 1.518316 1.675779 1.815601 1.734315 1.511846 2.171671 1.959863 1.792548 2.184079 2.294275 2.154619 2.214373 1.931271 2.092213 2.404978 2.429967 2.382558 2.486361 2.292067 2.125512 2.460946 2.054580 2.053044 2.015484 1.960007 2.329021 2.161100 2.037847 2.080149 2.047243 2.557192 2.222239 2.174356 2.846677 2.753304 3.010136 2.771361 2.859947 2.842584 2.970450 3.075006 3.074294 2.958906 2.999202 2.700121 2.621443 2.895900 2.947868 2.743363 2.760472 2.645084 2.735914 2.792733 2.894157 2.652665 2.702318 2.729105 2.733999 2.858330 2.731534 2.704938 2.757367 2.662346 2.700362 3.048075 2.795257 2.944142 3.090016 3.118209 5.154965 5.103908 57.405488 57.421304 57.415377 57.404647 57.388483 57.410236 57.398678 57.393644 57.376242 57.377400 57.389869 57.387795 105.844855 105.845897 6.168669812451D+02 PT2349.700S 2017-06-16T00:36:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.245732 -0.228884 -0.069621 -0.092635 -0.510755 -0.013519 -0.554194 -0.459891 -0.036422 -0.761704 -0.761991 -0.774567 0.299474 -0.786003 0.222300 0.264514 0.227760 0.223814 0.201352 0.203427 0.287254 0.201857 0.199410 0.243157 0.215883 0.233267 0.218649 0.210252 0.214799 0.231011 0.212438 0.214642 0.237677 0.242745 0.246692 0.243542 0.00000 -9.90082 -9.89822 -9.89767 -9.89240 -9.88680 -9.88462 -9.87826 -9.87672 -9.87364 -0.99771 -0.92166 -0.76100 -0.71916 -0.69319 -0.66608 -0.66034 -0.60913 -0.60537 -0.56049 -0.54455 -0.51528 -0.49357 -0.45315 -0.44737 -0.42290 -0.41866 -0.39914 -0.39882 -0.38476 -0.38037 -0.37488 -0.36886 -0.36227 -0.34596 -0.34125 -0.33900 -0.33153 -0.32999 -0.31789 -0.31030 -0.30315 -0.29717 -0.28651 -0.28268 -0.27455 -0.26741 -0.26282 -0.24851 -0.23809 -0.22155 -0.04011 0.05389 0.08239 0.08786 0.09095 0.09592 0.11050 0.11453 0.11821 0.12350 0.13023 0.13300 0.13757 0.14204 0.14400 0.15246 0.15506 0.16379 0.16763 0.17301 0.17500 0.17871 0.18488 0.19137 0.19263 0.19653 0.20137 0.20450 0.21098 0.21818 0.22584 0.22937 0.24144 0.24584 0.24775 0.25836 0.26452 0.27811 0.27856 0.28466 0.29596 0.31273 0.31600 0.32070 0.33142 0.34304 0.34464 0.35646 0.36204 0.37037 0.38356 0.39167 0.41064 0.42071 0.42765 0.43531 0.44704 0.45997 0.47764 0.48585 0.49316 0.50389 0.51159 0.52126 0.52842 0.54238 0.56470 0.57226 0.58963 0.63888 0.66267 0.68310 0.68525 0.73332 0.75846 0.79708 0.82664 0.84645 0.85830 0.87660 0.89529 0.90879 0.91325 0.96261 0.96844 0.98867 1.00168 1.02893 1.05281 1.05747 1.06840 1.07456 1.09145 1.09531 1.10586 1.11640 1.13532 1.13917 1.14441 1.16248 1.17181 1.19479 1.19740 1.21669 1.23306 1.27050 1.28311 1.31496 1.34984 1.35719 1.42424 1.45861 1.52456 1.68629 1.79081 22.37666 22.45015 22.55457 22.59964 22.61261 22.62220 22.65531 22.66297 22.67637 22.69332 22.70486 22.70871 41.53672 41.54230 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79515 -18.75435 -10.02505 -9.94901 -9.90546 -9.90082 -9.89822 -9.89767 -9.89240 -9.88680 -9.88462 -9.87826 -9.87672 -9.87364 -0.99771 -0.92166 -0.76100 -0.71916 -0.69319 -0.66608 -0.66034 -0.60913 -0.60537 -0.56049 -0.54455 -0.51528 -0.49357 -0.45315 -0.44737 -0.42290 -0.41866 -0.39914 -0.39882 -0.38476 -0.38037 -0.37488 -0.36886 -0.36227 -0.34596 -0.34125 -0.33900 -0.33153 -0.32999 -0.31789 -0.31030 -0.30315 -0.29717 -0.28651 -0.28268 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13240 0.85928 0.94644 0.91900 1.12314 1.12724 1.16402 0.31867 0.32619 0.37047 1.13253 0.85916 0.97515 0.86092 1.14291 1.13884 1.09416 0.40918 0.39683 0.24658 1.17434 0.81403 0.72133 0.60222 0.85751 0.87254 0.88274 0.01946 0.00211 0.08250 1.17449 0.81390 0.74031 0.64035 0.84936 0.89895 0.78114 0.01602 0.09221 0.07123 1.17427 0.81418 0.72009 0.64754 0.91348 0.86198 0.88838 0.21066 0.08602 0.17024 1.17435 0.81417 0.72217 0.57866 0.86009 0.87857 0.86595 0.02237 0.06601 0.02682 1.17428 0.81413 0.72130 0.66426 0.91296 0.86167 0.89135 0.21896 0.05542 0.17986 1.17431 0.81419 0.72143 0.64722 0.86653 0.88248 0.90281 0.08350 0.15484 0.18518 1.17435 0.81412 0.72262 0.56545 0.86223 0.85081 0.89096 0.01706 0.03656 0.10768 1.17426 0.81433 0.72426 0.69869 0.89421 0.92335 0.88700 0.21149 0.23768 0.18200 1.17426 0.81429 0.72403 0.70523 0.86957 0.91704 0.91457 0.15140 0.22976 0.23715 1.17425 0.81428 0.72289 0.71258 0.92271 0.88707 0.89405 0.24836 0.18390 0.19103 1.17469 0.81405 0.81280 0.22215 0.76310 0.75703 0.90418 0.11115 0.10842 0.03581 1.17417 0.81431 0.72649 0.71784 0.92645 0.93370 0.88380 0.20389 0.21128 0.17154 0.51251 0.30383 0.51512 0.21786 0.51274 0.26780 0.51685 0.27632 0.51835 0.28884 0.51184 0.28012 0.51215 0.25707 0.51464 0.28991 0.51453 0.28956 0.51526 0.26439 0.51190 0.27997 0.51105 0.24695 0.51145 0.27968 0.51017 0.28570 0.51113 0.27668 0.51371 0.26362 0.51022 0.28337 0.51101 0.27861 0.51406 0.24124 0.50381 0.25089 0.50338 0.25033 0.50571 0.24882 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 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.286850 -0.256256 -0.028774 -0.077945 -0.486843 -0.009146 -0.494183 -0.432497 -0.041844 -0.747271 -0.737322 -0.751115 0.296642 -0.763468 0.183663 0.267020 0.219468 0.206831 0.192804 0.208039 0.230781 0.195452 0.195909 0.220354 0.208131 0.242005 0.208876 0.204129 0.212193 0.222669 0.206409 0.210383 0.244694 0.245299 0.246287 0.245477 0.00000 -3.85155838e-01 4.99055552e-01 5.45003069e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9790 1.2685 1.3853 2.1181 -88.0270 -88.8955 -87.6919 2.2642 5.8644 -7.0077 0.1778 -0.6907 0.5129 2.2642 5.8644 -7.0077 28.1548 7.0904 -5.4259 2.5808 2.6350 10.1478 3.7379 4.8102 13.9827 -13.5395 -1971.0133 -1745.6918 -500.7872 -18.1074 12.4594 -6.4773 -39.7125 -8.7168 -16.6805 -619.4712 -413.8436 -376.8358 -39.0197 18.7555 -2.5155 0 -620.1178484 8.226E-9 1.922E-5 0.1321868,-0.5135237,0.3813368,1.6833521,4.360038,-5.2100762 C01 [X(C12H22O2)] -0.3851558 0.4990556 0.5450031 @ -0.000010748 0.000020258 0.000042193 0.000005602 0.000010939 0.000063066 0.000011797 -0.000004614 -0.000036750 -0.000070146 -0.000013375 0.000005636 -0.000004421 -0.000016641 -0.000034050 0.000023275 -0.000028203 -0.000036710 0.000020344 -0.000005242 0.000008631 -0.000028254 -0.000011171 0.000017323 0.000012994 0.000018712 0.000007317 -0.000026333 0.000012107 -0.000017744 0.000035513 0.000012091 -0.000017617 -0.000001237 0.000007642 0.000006295 0.000061781 -0.000040600 -0.000018275 -0.000026486 0.000011880 -0.000045020 0.000002192 -0.000005990 0.000014409 0.000002447 0.000019492 0.000007819 -0.000008665 0.000008251 -0.000001230 0.000001368 0.000006373 -0.000005652 -0.000010846 0.000002581 0.000005920 0.000021601 0.000006229 -0.000006701 -0.000030320 0.000013799 -0.000011712 0.000007878 -0.000006897 -0.000012232 -0.000006646 -0.000003826 -0.000023952 -0.000018239 -0.000004752 0.000003486 -0.000004266 0.000000872 -0.000013798 0.000010261 0.000016184 -0.000000905 -0.000006737 0.000007832 -0.000000352 0.000000840 -0.000013340 0.000013255 0.000000956 0.000002913 0.000003995 0.000003662 -0.000008867 0.000000747 0.000002306 -0.000015648 0.000019234 0.000019472 -0.000011609 0.000006373 -0.000017092 -0.000015549 0.000011239 0.000013210 0.000013192 0.000016609 0.000013962 0.000002462 0.000004974 -0.000001024 0.000012515 0.000024182 176.12719999999996 AuxInfo=1/0/N:11,12,10,14,8,5,7,9,6,13,3,4,2,1/E:(1,2)/CRV:10.3,13.1/rA:36OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s4s6;s5s6;s3;s6;s9;s9;s1s2;s13;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000088692 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:11,12,10,14,8,5,7,9,6,13,3,4,2,1/E:(1,2)/CRV:10.3,13.1/rA:36OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s4s6;s5s6;s3;s6;s9;s9;s1s2;s13;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4621.inp" -scrdir="/scratch/" chk=000088692-Freq.chk nprocshared=8 mem=31GB #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 000088692 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000159 0.000051 0.155456 0.028871 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.014001e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1000.4686484311 184 424 184 55 55 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 36 36 36 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 0 176.12719999999996 AuxInfo=1/0/N:11,12,10,14,8,5,7,9,6,13,3,4,2,1/E:(1,2)/CRV:10.3,13.1/rA:36OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s4s6;s5s6;s3;s6;s9;s9;s1s2;s13;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336400 0.000000 2.452485 4.166605 0.000000 1.510808 2.794114 1.545935 0.000000 3.024965 5.150700 1.552303 2.539577 0.000000 3.169812 4.650193 3.062257 2.614686 2.583087 0.000000 2.500394 3.422547 2.585544 1.542301 2.965098 1.552410 0.000000 3.672323 5.545603 2.568599 2.975861 1.548168 1.553092 2.537092 0.000000 2.927903 4.469594 1.562668 2.588728 2.602735 4.531432 3.976727 3.974401 0.000000 3.143986 4.710981 3.910735 3.326591 3.232194 1.549015 2.589710 2.573619 5.121319 0.000000 4.389643 6.014919 2.572820 3.955470 3.098390 5.461494 5.157210 4.504598 1.549362 6.135966 0.000000 3.420478 4.109720 2.584827 3.011144 3.977236 5.437729 4.476788 5.153197 1.549846 6.100037 2.527823 0.000000 1.395643 1.253676 3.680766 2.479670 4.415394 4.179734 3.272814 4.953670 3.929830 3.984200 5.459731 3.948968 0.000000 2.390087 2.469808 4.774061 3.802497 5.227139 5.112883 4.532602 5.850817 4.796060 4.481893 6.223691 4.941561 1.514943 0.000000 3.392213 4.740980 1.115157 2.129448 2.169567 3.387189 2.813443 2.779130 2.172308 4.553153 2.770948 2.832918 4.497042 5.730340 0.000000 2.108768 2.369908 2.202360 1.104482 3.509797 3.538966 2.163136 3.959126 2.848377 4.299544 4.249881 2.661236 2.529100 4.000245 2.458601 0.000000 2.716273 5.028322 2.179928 2.827478 1.107575 2.866993 3.356936 2.193314 2.840161 2.946260 3.465258 4.255583 4.078388 4.594562 3.085213 3.854682 0.000000 4.013300 6.133339 2.190921 3.499963 1.105156 3.524966 3.975896 2.173748 2.826583 4.191337 2.719870 4.285616 5.397969 6.150546 2.512633 4.356798 1.777012 0.000000 4.188271 5.373569 3.989321 3.515848 3.510157 1.110433 2.155278 2.166817 5.516608 2.153472 6.371531 6.350709 5.062495 6.019964 4.088255 4.292618 3.895187 4.319680 0.000000 3.425293 4.040364 2.876975 2.136439 3.416203 2.178782 1.110201 2.847451 4.298456 3.514520 5.323471 4.639656 4.134010 5.502454 2.653878 2.397187 4.074481 4.256949 2.379767 0.000000 2.693856 2.941866 3.523563 2.170692 3.955153 2.204283 1.106666 3.507177 4.754643 2.762881 6.067209 5.054299 2.999211 4.217614 3.815294 2.489476 4.157437 5.010142 2.571701 1.774870 0.000000 4.386248 6.029465 2.821350 3.357597 2.173745 2.183643 2.831326 1.110412 4.256178 3.509672 4.609187 5.294825 5.620443 6.680140 2.571417 4.148510 3.096957 2.482263 2.410193 2.692123 3.859462 0.000000 4.459637 6.445298 3.525684 3.994056 2.189115 2.189679 3.499989 1.107876 4.784291 2.733506 5.132035 6.089290 5.742542 6.451338 3.785668 5.020974 2.526927 2.495616 2.553607 3.855737 4.355293 1.780275 0.000000 2.599415 4.334236 2.167324 2.863392 2.801306 4.684103 4.268340 4.246374 1.109306 4.930457 2.170313 2.167793 3.548400 4.098258 3.073350 3.263730 2.585117 3.121503 5.755808 4.831262 4.919674 4.775312 4.925138 0.000000 4.145685 5.806055 4.659634 4.315956 3.668857 2.196312 3.543018 2.830571 5.861234 1.106594 6.694047 6.981225 5.029720 5.376207 5.255042 5.331117 3.344190 4.444085 2.478039 4.339160 3.780756 3.757097 2.537739 5.645993 0.000000 2.498284 4.352900 3.587686 3.095728 2.947462 2.209027 2.898399 2.852567 4.533173 1.103091 5.585704 5.557318 3.401168 3.692759 4.445523 4.097594 2.336634 3.908908 3.091707 3.940173 3.121644 3.902602 3.063169 4.145165 1.792162 0.000000 3.421087 4.464475 4.632844 3.717005 4.207634 2.200394 2.825039 3.535833 5.817273 1.106631 6.976696 6.601086 3.889158 4.323522 5.247151 4.517557 3.921618 5.221190 2.507149 3.747149 2.545971 4.351869 3.767043 5.602728 1.787396 1.783008 0.000000 4.985481 6.440104 2.822413 4.230435 3.451342 5.645921 5.279087 4.622791 2.201105 6.557252 1.108020 2.826401 6.051246 6.992344 2.560159 4.407149 4.095288 2.987031 6.427505 5.212158 6.244689 4.457114 5.303693 3.099547 7.110503 6.167029 7.392827 0.000000 5.019212 6.478629 3.534300 4.771727 4.116354 6.473435 6.093353 5.572360 2.195112 7.044659 1.105833 2.719356 5.932037 6.555636 3.774089 4.935633 4.318425 3.736236 7.418902 6.291603 6.931668 5.713785 6.170163 2.538546 7.620455 6.394589 7.850044 1.786482 0.000000 4.652677 6.568964 2.868740 4.334419 2.796164 5.352212 5.366300 4.204990 2.219544 5.913024 1.103955 3.508930 5.857228 6.488714 3.178457 4.861128 3.059771 2.131372 6.252110 5.615800 6.327725 4.401540 4.614833 2.514799 6.305359 5.356110 6.857493 1.789307 1.781403 0.000000 4.088842 4.567941 2.825554 3.288630 4.295243 5.606329 4.555764 5.282082 2.203560 6.506838 2.840820 1.108019 4.626976 5.794395 2.622957 2.770999 4.814680 4.531776 6.389501 4.447682 5.181585 5.192441 6.277170 3.098506 7.383937 6.126801 7.000814 2.690805 3.137363 3.877229 0.000000 4.242757 4.849220 3.541071 4.057625 4.789122 6.457168 5.553794 6.089254 2.193759 7.022386 2.705753 1.105790 4.651579 5.421555 3.810044 3.715392 4.957536 4.949039 7.403291 5.744881 6.104319 6.255529 6.958526 2.544670 7.872040 6.380834 7.540023 3.097960 2.427168 3.716315 1.785508 0.000000 2.923267 3.116196 2.902957 2.733320 4.326071 5.328450 4.195017 5.360716 2.222683 5.860954 3.509083 1.104291 3.105885 4.147502 3.292579 2.161920 4.473344 4.866145 6.235903 4.465051 4.546214 5.602442 6.334937 2.504239 6.836779 5.312878 6.191429 3.871279 3.719548 4.388865 1.789075 1.780361 0.000000 2.636833 3.194642 4.732233 4.084498 5.148014 5.552222 5.061103 6.023023 4.440903 4.948157 5.741561 4.654052 2.161357 1.103635 5.755138 4.327769 4.422388 5.935949 6.554154 6.014979 4.954612 6.873749 6.578472 3.573972 5.763421 4.003219 5.000585 6.619842 5.934050 5.974059 5.633959 4.952299 3.995653 0.000000 2.675842 3.163808 5.058885 4.101357 5.205077 4.813946 4.536064 5.641264 5.301281 3.889220 6.668727 5.697937 2.157818 1.104391 6.047042 4.523370 4.465414 6.156688 5.663627 5.595081 4.182459 6.567845 6.089746 4.573889 4.665442 3.111644 3.653011 7.449392 7.099207 6.771605 6.526634 6.250020 4.998149 1.778522 0.000000 3.333495 2.623737 5.699821 4.619590 6.271091 6.003463 5.293341 6.849320 5.661404 5.379184 7.112959 5.571089 2.151456 1.099464 6.590480 4.616584 5.681947 7.203982 6.836298 6.199201 4.813634 7.635120 7.481136 5.005893 6.284309 4.679606 5.057136 7.854172 7.370123 7.462362 6.386951 5.976385 4.654676 1.803515 1.801414 0.000000 C12H22O2 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 0 176.12719999999996 AuxInfo=1/0/N:11,12,10,14,8,5,7,9,6,13,3,4,2,1/E:(1,2)/CRV:10.3,13.1/rA:36OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s4s6;s5s6;s3;s6;s9;s9;s1s2;s13;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6912891 0.6296692 0.4022561 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= 8256 NPrTT= 40830 LenC2= 7859 LenP2D= 26289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.52D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 183 183 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.710698701664 -619.852713961906 -0.142015260242 -619.961930022158 -0.109216060252 -618.975723061581 0.986206960577 -620.009473055709 -1.033749994128 -620.111801933726 -0.102328878017 -620.116868277069 -0.005066343344 -620.117499278889 -0.000631001820 -620.117549177761 -0.000049898872 -620.117816320860 -0.000267143099 -620.117815941828 0.000000379032 -620.117816691916 -0.000000750088 -620.117816987146 -0.000000295230 -620.117817058482 -0.000000071336 -620.117817060183 -0.000000001702 -620.117817060333 -0.000000000149 -620.117817060319 0.000000000014 -620.117817060 17 6.168670807281e+02 -3.444861109808e+03 1.207407563588e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137508. IVT= 123078 IEndB= 123078 NGot= 4160749568 MDV= 4015777781 LenX= 4015777781 LenY= 4015743484 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 4160749020 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024835. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.10D-15 1.00D-09 XBig12= 1.26D+02 3.30D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.10D-15 1.00D-09 XBig12= 2.18D+01 8.63D-01. 108 vectors produced by pass 2 Test12= 7.10D-15 1.00D-09 XBig12= 3.70D-02 2.43D-02. 108 vectors produced by pass 3 Test12= 7.10D-15 1.00D-09 XBig12= 1.18D-05 3.93D-04. 45 vectors produced by pass 4 Test12= 7.10D-15 1.00D-09 XBig12= 6.33D-10 2.74D-06. 3 vectors produced by pass 5 Test12= 7.10D-15 1.00D-09 XBig12= 3.42D-14 2.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 480 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.893 3.059 138.308 0.583 -1.046 118.470 204.003 15.324 209.207 -4.153 -9.355 219.572 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1598.100S 2017-06-16T00:40:05.000+02:00 -18.79515 -18.75435 -10.02505 -9.94901 -9.90546 -9.90082 -9.89822 -9.89767 -9.89240 -9.88680 -9.88462 -9.87826 -9.87672 -9.87364 -0.99771 -0.92166 -0.76100 -0.71916 -0.69319 -0.66608 -0.66034 -0.60913 -0.60537 -0.56049 -0.54455 -0.51528 -0.49357 -0.45315 -0.44737 -0.42290 -0.41866 -0.39915 -0.39882 -0.38475 -0.38036 -0.37488 -0.36886 -0.36227 -0.34596 -0.34124 -0.33900 -0.33153 -0.32999 -0.31789 -0.31030 -0.30315 -0.29717 -0.28651 -0.28268 -0.27455 -0.26741 -0.26282 -0.24851 -0.23809 -0.22155 -0.04011 0.05389 0.08238 0.08785 0.09095 0.09592 0.11050 0.11453 0.11821 0.12350 0.13023 0.13301 0.13757 0.14204 0.14400 0.15246 0.15506 0.16379 0.16763 0.17301 0.17500 0.17871 0.18488 0.19137 0.19263 0.19653 0.20136 0.20450 0.21099 0.21819 0.22584 0.22937 0.24144 0.24584 0.24775 0.25836 0.26451 0.27811 0.27857 0.28466 0.29596 0.31273 0.31600 0.32071 0.33144 0.34305 0.34464 0.35646 0.36203 0.37036 0.38356 0.39166 0.41064 0.42071 0.42765 0.43531 0.44703 0.45997 0.47765 0.48585 0.49316 0.50388 0.51161 0.52126 0.52842 0.54239 0.56471 0.57226 0.58965 0.63888 0.66267 0.68311 0.68526 0.73333 0.75844 0.79709 0.82663 0.84644 0.85830 0.87660 0.89529 0.90880 0.91326 0.96262 0.96844 0.98866 1.00169 1.02893 1.05282 1.05747 1.06840 1.07456 1.09145 1.09531 1.10586 1.11640 1.13532 1.13918 1.14441 1.16248 1.17181 1.19478 1.19739 1.21669 1.23306 1.27050 1.28312 1.31496 1.34983 1.35719 1.42424 1.45861 1.52456 1.68629 1.79081 22.37666 22.45015 22.55457 22.59964 22.61261 22.62220 22.65532 22.66297 22.67637 22.69333 22.70486 22.70871 41.53672 41.54229 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 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.286878 -0.256251 -0.028668 -0.077877 -0.486914 -0.009056 -0.494333 -0.432626 -0.041819 -0.747166 -0.737292 -0.751141 0.296631 -0.763472 0.183641 0.267036 0.219488 0.206848 0.192801 0.208075 0.230792 0.195475 0.195944 0.220330 0.208115 0.241972 0.208838 0.204111 0.212189 0.222666 0.206406 0.210376 0.244689 0.245299 0.246293 0.245479 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 O O C C C C C C C C C C C C -0.286878 -0.256251 0.154973 0.189159 -0.060578 0.183745 -0.055467 -0.041207 0.178511 -0.088242 -0.098327 -0.089671 0.296631 -0.026401 0.00000 3.56622016e-01 5.14924257e-01 -5.49525110e-01 1.38892677e+02 3.05861380e+00 1.38308178e+02 5.83467495e-01 -1.04639024e+00 1.18469992e+02 -33.2412 -13.4960 -5.4676 0.0004 0.0004 0.0005 8.1872 26.8229 53.2441 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -32.7130 26.6124 53.0227 63.2335 80.7418 104.0238 167.7997 186.5213 198.7975 211.1049 228.2063 237.2553 254.8131 290.3218 341.0226 355.8086 369.4655 378.2780 424.8953 427.6741 460.9523 496.6819 566.3082 577.4620 607.4262 679.0850 756.4107 781.6978 796.6133 856.8266 882.4112 888.4336 907.1708 915.6478 942.1068 954.7991 958.3726 974.2300 995.6267 1009.0949 1010.6791 1039.3512 1075.6148 1084.7982 1095.5423 1121.4848 1132.7458 1149.0766 1172.9307 1186.4537 1205.6865 1218.3342 1245.9083 1266.7370 1287.8802 1297.3598 1312.7284 1320.4609 1326.9146 1331.5637 1347.1790 1348.0984 1354.8738 1372.9343 1380.7058 1381.3033 1392.5719 1399.1317 1451.0785 1452.6996 1454.6426 1460.2799 1466.3828 1471.7023 1475.3049 1479.5819 1484.1612 1490.1175 1497.6625 1640.4722 2923.8715 2952.4357 2963.6351 2967.3472 2970.4325 2972.1642 2981.3519 2982.5978 2989.9039 3004.7393 3022.8341 3035.5866 3042.4879 3049.5088 3056.2772 3059.5639 3065.0214 3073.3806 3079.8212 3087.9656 3092.6778 3140.8135 1.0976 6.8372 2.4740 2.9600 2.7893 3.1982 3.3317 2.6533 1.8223 1.1799 1.3195 2.9947 1.3230 2.9669 2.3222 2.4048 1.9699 2.1555 3.0074 2.5081 2.3996 2.6469 3.1168 4.7283 3.5679 2.7050 2.9538 2.5626 2.1320 2.7140 2.3739 2.2930 2.6215 1.2408 1.7911 1.9374 1.6144 1.7083 1.8114 1.7938 1.7176 1.6634 1.7486 2.1138 1.5205 1.8463 1.3610 2.0510 1.7802 1.8957 2.3906 1.8323 1.2857 1.2492 1.4294 1.4727 1.6176 1.3803 1.5690 1.5211 1.3688 1.3742 1.3763 1.4238 1.2532 1.2165 1.2264 1.2053 1.0817 1.0667 1.0478 1.0724 1.0687 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