Gaussian 09 GINC-KIMIK2079 CBGUSER 000278961 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.1366999999999 0 1 AuxInfo=1/0/N:15,16,17,7,8,12,13,14,9,6,10,11,5,3,4,1,2/E:(2,3)(4,5)(7,8)(11,12)(14,15)(16,17)/CRV:6.3,9.3,11.3,12.3,14.1,15.1/rA:39OOO1O1CCCCC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s5;s1s3s5;s2s4s5;s9;s1;s2;s12;s13;s14;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8379.inp" -scrdir="/scratch/" chk=000278961.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278961 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 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 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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 13 11 14 10 11 6 9 10 11 7 8 18 19 20 21 22 23 24 12 25 15 26 16 27 28 17 29 30 31 32 33 34 35 36 37 38 39 1.3716 1.4659 1.3707 1.4664 1.2075 1.2093 1.5707 1.5131 1.538 1.5362 1.5288 1.5306 1.1217 1.0975 1.0949 1.1012 1.096 1.0973 1.0963 1.338 1.0897 1.489 1.0958 1.5136 1.1052 1.1046 1.5136 1.1049 1.1044 1.1006 1.0979 1.1 1.0972 1.1018 1.0963 1.0975 1.1021 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 6 6 6 9 9 10 5 5 5 7 7 8 6 6 6 19 19 20 6 6 6 22 22 23 5 5 12 1 1 3 2 2 4 9 9 15 1 1 1 16 16 27 2 2 2 17 17 29 12 12 12 31 31 32 13 13 13 34 34 35 14 14 14 37 37 38 1 2 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 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 14 9 10 11 10 11 11 7 8 18 8 18 18 19 20 21 20 21 21 22 23 24 23 24 24 12 25 25 3 5 5 4 5 5 15 26 26 16 27 28 27 28 28 17 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 117.6688 117.5435 110.3072 111.8611 107.8566 104.7693 114.355 107.7155 111.9835 110.338 106.2572 110.8595 108.0758 109.1607 111.4281 111.1726 112.2565 107.3579 107.26 107.1026 110.8641 111.9224 112.2003 106.8867 107.4514 107.2381 123.889 114.368 121.7181 122.3218 110.0573 127.506 121.526 111.2917 127.1413 123.4029 121.5553 115.0372 109.8956 100.5566 108.5032 113.4303 112.6726 111.0191 109.6758 100.5498 108.6149 113.4715 112.716 111.0408 110.6965 113.4101 110.9872 107.1169 107.1096 107.2225 111.824 111.078 111.4913 107.0876 107.796 107.3314 111.7243 111.0642 111.6271 106.7531 107.9635 107.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 10 10 10 14 14 11 11 11 9 9 9 10 10 10 11 11 11 6 6 10 10 11 11 6 6 9 9 11 11 6 6 9 9 10 10 5 5 5 8 8 8 18 18 18 5 5 5 7 7 7 18 18 18 5 5 25 25 9 9 9 26 26 26 1 1 1 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 13 13 13 11 11 14 14 14 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 3 5 16 27 28 4 5 17 29 30 7 8 18 7 8 18 7 8 18 12 25 12 25 12 25 1 3 1 3 1 3 2 4 2 4 2 4 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 15 26 15 26 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1.7936 178.1662 77.3566 -162.8021 -46.2436 3.607 -178.5639 77.3324 -162.8753 -46.2537 167.9733 -68.0288 50.1815 51.7831 175.7809 -66.0088 -66.4925 57.5053 175.7157 169.0521 -12.7419 -70.4065 107.7995 47.2889 -134.5051 33.7478 -150.1166 -85.7569 90.3787 152.1074 -31.757 -119.1343 58.5442 3.9632 -178.3582 119.9627 -62.3588 -65.6883 174.5956 54.6439 170.6061 50.89 -69.0617 51.0126 -68.7036 171.3448 168.3828 -72.376 48.2384 -66.9734 52.2678 172.8822 51.968 171.2092 -68.1764 178.5113 -2.309 0.4324 179.6121 117.6846 -2.7408 -123.5144 -61.5439 178.0307 57.2571 53.3231 -66.2519 174.0868 -58.3423 -177.9172 62.4215 174.4513 54.8763 -64.785 51.6591 -67.4165 172.6634 -59.887 -178.9626 61.1173 172.8038 53.7282 -66.1919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 234 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 9961 LenP2D= 32104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.58D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00237 0.00356 0.00376 0.00529 0.00573 0.00718 0.00726 0.00805 0.00846 0.01020 0.01716 0.01755 0.02106 0.02128 0.02855 0.03282 0.04273 0.04612 0.04902 0.05061 0.05109 0.05125 0.05374 0.05427 0.05521 0.05567 0.05617 0.05638 0.05673 0.05690 0.05836 0.05850 0.05950 0.06065 0.07179 0.07356 0.08737 0.11591 0.11669 0.13720 0.13751 0.14839 0.15523 0.15579 0.15831 0.15992 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16008 0.16020 0.16048 0.16064 0.16093 0.16149 0.16873 0.17348 0.17971 0.18571 0.19492 0.21534 0.21981 0.22265 0.24371 0.24750 0.25068 0.25520 0.26269 0.27669 0.28180 0.29284 0.29584 0.30652 0.30933 0.31024 0.31178 0.31635 0.33114 0.33133 0.33185 0.33202 0.33450 0.33483 0.33579 0.33617 0.33688 0.33806 0.33813 0.33933 0.33968 0.33985 0.34031 0.34099 0.34132 0.34163 0.34202 0.34262 0.34566 0.34807 0.36214 0.36409 0.37347 0.44677 0.50771 0.58339 0.87161 1.00719 RFO step: Lambda=-4.53144253D-08. 1 2 0.00086133 0.00000063 0.00000047 0.00000011 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 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 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 2.63791 2.82881 2.63043 2.83201 2.36140 2.36665 2.99924 2.90788 2.93180 2.91753 2.91917 2.92449 2.09281 2.08485 2.08984 2.08506 2.08884 2.08971 2.08697 2.56204 2.07877 2.85420 2.07571 2.89316 2.08233 2.08671 2.89368 2.08188 2.08680 2.09311 2.08708 2.09335 2.08614 2.08377 2.09008 2.08602 2.08357 2.08991 2.02721 2.02253 1.90340 1.96697 1.88657 1.80292 2.03402 1.87117 1.99742 1.93453 1.82063 1.93113 1.87860 1.89499 1.94770 1.90642 1.95025 1.88383 1.88474 1.88880 1.91697 1.94248 1.95497 1.87828 1.89068 1.87795 2.20999 1.98670 2.08223 2.15209 1.93810 2.18813 2.14181 1.98017 2.15828 2.16797 2.08219 2.03296 1.93279 1.80595 1.89188 1.95880 1.94255 1.92636 1.92957 1.80430 1.89522 1.96055 1.94101 1.92777 1.93766 1.94934 1.93678 1.88741 1.86097 1.88844 1.93703 1.93273 1.91406 1.90201 1.88800 1.88881 1.93713 1.93139 1.91417 1.90193 1.88823 1.88985 0.00314 3.04390 1.50284 -2.67816 -0.63281 0.03877 3.10098 1.47653 -2.70495 -0.65735 2.95158 -1.13291 0.90342 0.96018 -3.12431 -1.08798 -1.10451 1.09418 3.13051 2.82986 -0.41243 -1.35758 1.68332 0.68886 -2.55343 0.62101 -2.62394 -1.43066 1.60759 2.69470 -0.55024 -1.78641 1.27493 0.36331 -2.85853 2.37186 -0.84998 -1.00941 -3.09097 1.10288 3.07332 0.99176 -1.09758 1.00531 -1.07625 3.11760 2.96820 -1.23676 0.86643 -1.07979 0.99843 3.10162 0.97823 3.05645 -1.12355 3.07324 -0.08170 0.03729 -3.11764 2.09295 -0.01512 -2.12388 -1.03565 3.13947 1.03071 0.98170 -1.13317 3.06670 -1.02687 3.14145 1.05813 3.08750 0.97264 -1.11068 0.99303 -1.12090 3.07845 -1.01254 -3.12647 1.07288 3.09985 0.98591 -1.09792 -0.00005 0.00002 -0.00009 0.00003 0.00004 0.00008 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00012 -0.00007 -0.00003 0.00012 -0.00007 0.00000 0.00006 0.00004 -0.00010 0.00008 0.00000 0.00003 -0.00006 0.00003 -0.00007 0.00006 0.00000 0.00002 -0.00003 -0.00005 0.00000 0.00073 0.00072 0.00078 -0.00004 0.00008 0.00070 0.00070 0.00080 -0.00022 -0.00029 -0.00031 -0.00045 -0.00052 -0.00054 -0.00049 -0.00057 -0.00058 0.00164 0.00178 0.00185 0.00199 0.00181 0.00195 -0.00032 -0.00025 -0.00040 -0.00033 -0.00025 -0.00018 -0.00067 -0.00052 -0.00088 -0.00073 -0.00082 -0.00067 -0.00043 -0.00039 -0.00042 -0.00035 -0.00031 -0.00035 -0.00035 -0.00031 -0.00035 0.00011 0.00002 0.00012 0.00014 0.00005 0.00015 0.00015 0.00006 0.00016 0.00037 0.00040 0.00021 0.00023 -0.00153 -0.00137 -0.00151 -0.00156 -0.00140 -0.00154 0.00051 0.00055 0.00063 0.00058 0.00062 0.00070 0.00045 0.00049 0.00057 0.00039 0.00042 0.00046 0.00047 0.00050 0.00054 0.00022 0.00026 0.00029 2.63766 2.82890 2.63003 2.83217 2.36150 2.36681 2.99913 2.90785 2.93175 2.91765 2.91922 2.92458 2.09279 2.08486 2.08985 2.08504 2.08885 2.08973 2.08697 2.56205 2.07878 2.85423 2.07571 2.89318 2.08230 2.08671 2.89365 2.08186 2.08678 2.09315 2.08709 2.09333 2.08613 2.08378 2.09010 2.08602 2.08358 2.08993 2.02723 2.02266 1.90334 1.96710 1.88658 1.80308 2.03383 1.87114 1.99753 1.93445 1.82062 1.93106 1.87864 1.89500 1.94770 1.90634 1.95021 1.88385 1.88477 1.88890 1.91689 1.94246 1.95505 1.87826 1.89067 1.87799 2.20988 1.98693 2.08212 2.15213 1.93823 2.18797 2.14198 1.98027 2.15802 2.16793 2.08219 2.03300 1.93273 1.80590 1.89186 1.95885 1.94255 1.92644 1.92939 1.80429 1.89517 1.96064 1.94104 1.92788 1.93759 1.94931 1.93690 1.88734 1.86097 1.88850 1.93706 1.93263 1.91414 1.90202 1.88804 1.88876 1.93715 1.93132 1.91423 1.90193 1.88824 1.88982 0.00309 3.04391 1.50356 -2.67744 -0.63203 0.03873 3.10106 1.47723 -2.70425 -0.65655 2.95137 -1.13320 0.90311 0.95973 -3.12483 -1.08853 -1.10500 1.09362 3.12992 2.83150 -0.41065 -1.35573 1.68530 0.69068 -2.55147 0.62069 -2.62418 -1.43106 1.60725 2.69446 -0.55042 -1.78709 1.27441 0.36243 -2.85926 2.37105 -0.85064 -1.00983 -3.09135 1.10246 3.07297 0.99144 -1.09793 1.00496 -1.07656 3.11725 2.96831 -1.23674 0.86655 -1.07965 0.99848 3.10177 0.97838 3.05651 -1.12339 3.07361 -0.08130 0.03750 -3.11741 2.09141 -0.01649 -2.12539 -1.03721 3.13807 1.02917 0.98221 -1.13262 3.06733 -1.02628 -3.14112 1.05883 3.08795 0.97312 -1.11012 0.99342 -1.12048 3.07891 -1.01207 -3.12597 1.07342 3.10007 0.98617 -1.09763 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000011 0.005169 0.000861 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.254147e-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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 13 11 14 10 11 6 9 10 11 7 8 18 19 20 21 22 23 24 12 25 15 26 16 27 28 17 29 30 31 32 33 34 35 36 37 38 39 1.3959 1.4969 1.392 1.4986 1.2496 1.2524 1.5871 1.5388 1.5514 1.5439 1.5448 1.5476 1.1075 1.1033 1.1059 1.1034 1.1054 1.1058 1.1044 1.3558 1.1 1.5104 1.0984 1.531 1.1019 1.1042 1.5313 1.1017 1.1043 1.1076 1.1044 1.1078 1.1039 1.1027 1.106 1.1039 1.1026 1.1059 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 6 6 6 9 9 10 5 5 5 7 7 8 6 6 6 19 19 20 6 6 6 22 22 23 5 5 12 1 1 3 2 2 4 9 9 15 1 1 1 16 16 27 2 2 2 17 17 29 12 12 12 31 31 32 13 13 13 34 34 35 14 14 14 37 37 38 1 2 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 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 14 9 10 11 10 11 11 7 8 18 8 18 18 19 20 21 20 21 21 22 23 24 23 24 24 12 25 25 3 5 5 4 5 5 15 26 26 16 27 28 27 28 28 17 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 116.1506 115.8823 109.0567 112.6991 108.0926 103.2999 116.5406 107.2102 114.4436 110.8402 104.3144 110.6457 107.6361 108.5748 111.5952 109.23 111.7412 107.9358 107.9877 108.2204 109.834 111.2959 112.0115 107.6176 108.3278 107.5984 126.6232 113.8294 119.3027 123.3055 111.0452 125.3705 122.7169 113.4555 123.6601 124.2154 119.3006 116.4799 110.7406 103.4733 108.3969 112.231 111.2999 110.3726 110.5561 103.3789 108.588 112.3315 111.2116 110.4529 111.0199 111.6891 110.9695 108.1406 106.6256 108.1996 110.9834 110.7371 109.6674 108.9772 108.1745 108.2211 110.9892 110.6605 109.6739 108.9728 108.1875 108.2802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 10 10 10 14 14 11 11 11 9 9 9 10 10 10 11 11 11 6 6 10 10 11 11 6 6 9 9 11 11 6 6 9 9 10 10 5 5 5 8 8 8 18 18 18 5 5 5 7 7 7 18 18 18 5 5 25 25 9 9 9 26 26 26 1 1 1 27 27 27 28 28 28 2 2 2 29 29 29 30 30 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 10 10 13 13 13 11 11 14 14 14 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 3 5 16 27 28 4 5 17 29 30 7 8 18 7 8 18 7 8 18 12 25 12 25 12 25 1 3 1 3 1 3 2 4 2 4 2 4 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 15 26 15 26 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 0.1798 174.4029 86.1061 -153.4472 -36.2573 2.2214 177.673 84.5989 -154.9823 -37.6635 169.1134 -64.9108 51.762 55.0145 -179.0097 -62.3368 -63.2837 62.6922 179.365 162.1388 -23.6307 -77.7835 96.447 39.469 -146.3005 35.581 -150.3404 -81.9707 92.1079 154.3951 -31.5263 -102.354 73.0483 20.8162 -163.7815 135.8977 -48.7 -57.8347 -177.0994 63.1903 176.0882 56.8235 -62.8869 57.6001 -61.6646 178.625 170.0656 -70.8612 49.6426 -61.8674 57.2059 177.7096 56.0484 175.1216 -64.3746 176.0835 -4.6808 2.1366 -178.6278 119.917 -0.8661 -121.6896 -59.3383 179.8786 59.0551 56.2471 -64.9259 175.7088 -58.8352 -180.0082 60.6264 176.9009 55.7279 -63.6374 56.8965 -64.2231 176.3821 -58.014 -179.1336 61.4715 177.6083 56.4887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.1366999999999 AuxInfo=1/0/N:15,16,17,7,8,12,13,14,9,6,10,11,5,3,4,1,2/E:(2,3)(4,5)(7,8)(11,12)(14,15)(16,17)/CRV:6.3,9.3,11.3,12.3,14.1,15.1/rA:39OOO1O1CCCCC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s5;s1s3s5;s2s4s5;s9;s1;s2;s12;s13;s14;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.657566 0.000000 2.260631 3.670697 0.000000 4.124962 2.252718 3.236021 0.000000 2.386144 2.401701 2.466828 2.462832 0.000000 2.717883 3.471889 3.692318 3.035093 1.570745 0.000000 2.977433 4.301970 3.924032 2.973591 2.569471 1.528767 0.000000 4.215122 3.459626 4.941745 3.447041 2.545785 1.530567 2.519151 0.000000 3.041949 2.661426 3.185398 3.720145 1.513052 2.531046 3.882919 3.074863 0.000000 1.371567 3.450594 1.207547 3.040063 1.538028 2.575246 2.986407 3.916761 2.416890 0.000000 3.641977 1.370749 2.861220 1.209264 1.536211 2.511376 3.054098 2.926987 2.562490 2.482618 0.000000 3.892556 2.685344 3.380469 4.246702 2.517404 3.805324 5.062971 4.241013 1.338029 3.060473 3.074224 0.000000 1.465862 5.875863 2.712400 5.200923 3.765245 4.143088 4.120439 5.658641 4.323645 2.428407 4.864656 4.940332 0.000000 5.955736 1.466416 4.669965 2.695647 3.775586 4.718316 5.304020 4.513570 4.116175 4.680677 2.426592 3.951165 7.090572 0.000000 5.015564 3.914437 4.691904 5.696659 3.905441 5.000077 6.371472 5.257307 2.490166 4.401229 4.510212 1.488964 5.938791 5.016287 0.000000 2.439239 6.395175 3.142158 5.200904 4.438743 4.667687 4.134700 6.182730 5.359727 3.097997 5.216258 6.014645 1.513613 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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 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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13232 0.85932 0.94526 0.89181 0.98483 1.25699 1.20517 0.13160 0.46513 0.38817 1.13236 0.85927 0.94897 0.89134 1.00097 1.22097 1.21830 0.15555 0.39254 0.43961 1.13243 0.85921 0.97049 0.84014 1.30500 1.03103 1.08154 0.42711 0.35909 0.19472 1.13243 0.85920 0.97047 0.84095 1.29219 1.07543 1.05056 0.42275 0.23235 0.33217 1.17427 0.81371 0.72174 0.63387 0.85370 0.89761 0.87578 0.04361 -0.03221 -0.09876 1.17435 0.81407 0.72481 0.57886 0.89042 0.87341 0.84363 0.06226 0.04655 0.07901 1.17418 0.81423 0.71942 0.72949 0.93139 0.87751 0.92644 0.23916 0.16195 0.20759 1.17420 0.81424 0.72338 0.70990 0.89480 0.92871 0.90532 0.16694 0.23479 0.20131 1.17437 0.81390 0.75090 0.48136 0.83744 0.87557 0.90504 0.20101 0.06301 0.17371 1.17455 0.81377 0.79999 0.25828 0.84762 0.74235 0.88244 0.04720 0.17170 0.06832 1.17454 0.81373 0.79960 0.27307 0.85776 0.83561 0.77979 0.05869 0.10371 0.12817 1.17442 0.81404 0.75764 0.49433 0.77790 0.90080 0.91658 0.17060 -0.02692 0.10295 1.17442 0.81418 0.75269 0.59248 0.75619 0.93965 0.89195 0.09006 0.11460 0.13325 1.17442 0.81418 0.75247 0.59257 0.74414 0.96391 0.88001 0.09700 0.17051 0.07378 1.17418 0.81432 0.72594 0.72124 0.92424 0.89530 0.92258 0.22743 0.16071 0.21831 1.17419 0.81438 0.72728 0.67435 0.93591 0.88083 0.92005 0.22608 0.13445 0.19968 1.17419 0.81438 0.72754 0.67248 0.93745 0.93649 0.86224 0.22604 0.22471 0.11018 0.50922 0.26258 0.51508 0.24561 0.51540 0.27922 0.50674 0.22177 0.51417 0.26548 0.51453 0.25718 0.51534 0.24348 0.51810 0.23162 0.51589 0.25323 0.51539 0.26645 0.51152 0.26121 0.51568 0.26736 0.51153 0.26144 0.50948 0.26485 0.51357 0.25918 0.50997 0.26577 0.51145 0.26265 0.50781 0.22885 0.51075 0.26697 0.51091 0.26398 0.50752 0.22738 0.51115 0.26805 0.0710 1.4971 -1.2281 1.9377 -85.8683 -103.5004 -103.6106 -1.8689 -1.0942 0.7152 11.7915 -5.8406 -5.9508 -1.8689 -1.0942 0.7152 23.5750 9.7522 75.8673 7.0001 -4.6511 52.4417 4.2699 -5.8819 22.6449 -2.9928 -2597.0106 -1540.4967 -1268.9121 162.9685 -1.4835 120.4515 11.1689 -28.1328 -0.7233 -744.3259 -688.9151 -463.4432 -0.9950 5.5046 44.9193 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:15,16,17,7,8,12,13,14,9,6,10,11,5,3,4,1,2/E:(2,3)(4,5)(7,8)(11,12)(14,15)(16,17)/CRV:6.3,9.3,11.3,12.3,14.1,15.1/rA:39OOO1O1CCCCC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s5;s1s3s5;s2s4s5;s9;s1;s2;s12;s13;s14;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.812425 0.000000 2.329320 3.885501 0.000000 4.080046 2.321736 3.016344 0.000000 2.431250 2.456006 2.492571 2.468894 0.000000 2.800274 3.382807 3.756495 3.146995 1.587128 0.000000 3.170703 4.212261 4.086310 3.086044 2.633305 1.544758 0.000000 4.289727 3.293848 5.022599 3.756039 2.581007 1.547571 2.543043 0.000000 3.031024 2.828171 3.209911 3.781102 1.538784 2.545906 3.944165 3.064884 0.000000 1.395921 3.617024 1.249597 2.918549 1.551440 2.612724 3.114302 3.970860 2.423473 0.000000 3.692596 1.391966 2.848321 1.252379 1.543891 2.534661 3.097920 3.024491 2.621936 2.491580 0.000000 3.974461 2.948481 3.514963 4.321455 2.587483 3.841143 5.174263 4.199732 1.355772 3.175291 3.161848 0.000000 1.496939 6.067036 2.758124 5.126703 3.821199 4.272202 4.399198 5.779222 4.299269 2.455878 4.920373 4.997666 0.000000 6.107328 1.498634 4.870154 2.739335 3.836567 4.635251 5.167511 4.389441 4.316544 4.836606 2.450448 4.263086 7.280372 0.000000 5.041604 4.246993 4.807535 5.823160 3.989508 5.043740 6.477429 5.228092 2.534216 4.490740 4.645279 1.510376 5.913142 5.450116 0.000000 2.491585 6.714644 3.333070 5.265458 4.592478 4.844364 4.461490 6.390469 5.436518 3.228308 5.413967 6.204887 1.530993 7.751805 7.274155 0.000000 6.560105 2.490425 4.842330 3.301954 4.564010 5.677617 6.168194 5.704316 4.953386 5.183322 3.205680 4.572875 7.511558 1.531268 5.684010 7.958422 0.000000 2.469899 4.255106 4.042624 4.124722 2.148164 1.107466 2.156243 2.171024 2.630670 2.797086 3.454292 3.983736 3.882864 5.608822 4.973230 4.626176 6.583268 0.000000 2.595795 4.776080 3.649565 3.331736 2.891573 2.204073 1.103253 3.513696 4.228118 2.778041 3.492719 5.410958 3.572778 5.751872 6.721124 3.421495 6.543665 2.496657 0.000000 3.921773 5.077080 5.140943 4.098490 3.574163 2.175917 1.105898 2.749165 4.710382 4.110543 4.094238 6.005741 5.086154 5.994208 7.207689 5.081970 7.111503 2.489177 1.786513 0.000000 3.909790 3.886870 4.246173 2.461891 2.935210 2.205990 1.103366 2.835551 4.369950 3.507035 2.809872 5.456899 5.085133 4.560204 6.853573 5.007128 5.568156 3.092974 1.785053 1.789828 0.000000 4.846889 4.374932 5.906663 4.659871 3.536409 2.185781 2.800149 1.105368 3.984787 4.782223 4.065031 5.172974 6.289537 5.380897 6.082244 6.819902 6.747126 2.478179 3.794534 2.548010 3.214161 0.000000 4.919838 2.880373 5.233099 3.319490 2.928985 2.204744 2.785162 1.105826 3.618052 4.352535 2.773698 4.571909 6.386706 3.665214 5.704149 6.857912 5.086198 3.101290 3.823644 3.070874 2.627582 1.784547 0.000000 4.602647 3.205144 5.250204 4.284132 2.768195 2.212633 3.518023 1.104376 2.663950 4.236400 3.300329 3.630887 6.087846 4.395658 4.438946 6.915877 5.667679 2.564457 4.383111 3.783142 3.840846 1.791429 1.783527 0.000000 3.147755 3.740225 3.989184 4.635517 2.223896 2.598881 4.083852 3.006422 1.100039 3.018195 3.518264 2.123219 4.413906 5.232057 2.759004 5.636177 5.992356 2.271013 4.393725 4.639896 4.719026 3.693526 3.827484 2.493204 0.000000 4.340589 2.580915 3.244369 3.922502 2.826310 4.286264 5.434051 4.685206 2.121850 3.263206 2.898924 1.098418 5.260749 3.664920 2.228726 6.322016 3.675786 4.636163 5.628393 6.373227 5.523517 5.741515 4.830402 4.246551 3.096492 0.000000 2.055165 6.790442 3.747300 6.039893 4.438323 4.681684 4.909906 6.121073 4.679431 3.276026 5.714171 5.416878 1.101921 8.093987 6.123854 2.198800 8.407532 4.045121 4.136228 5.424697 5.744015 6.503194 6.869021 6.360035 4.541805 5.855724 0.000000 2.122152 6.037922 2.432294 5.248081 4.037514 4.841157 5.125719 6.292684 4.329302 2.570103 5.001772 4.732216 1.104241 7.201082 5.571436 2.188948 7.223070 4.554462 4.370240 5.931354 5.688779 6.936778 6.835918 6.479836 4.602774 4.861799 1.811287 0.000000 6.856545 2.055158 5.791942 3.732363 4.477409 5.131671 5.805105 4.569762 4.703492 5.650047 3.274885 4.570442 8.105384 1.101684 5.546701 8.672576 2.200108 6.062154 6.511290 6.519398 5.245360 5.493330 3.815061 4.399532 5.508632 4.087788 8.844947 8.042845 0.000000 6.226498 2.126124 5.090225 2.418466 4.057752 4.594162 4.806079 4.359171 4.857381 5.013862 2.575203 5.048673 7.398174 1.104287 6.337320 7.669976 2.188117 5.658264 5.417252 5.571998 4.015633 5.245705 3.475863 4.620306 5.717689 4.516307 8.248510 7.433333 1.812013 0.000000 6.010729 4.328329 5.601034 6.218402 4.641597 5.661397 7.110716 5.587201 3.257488 5.335204 5.030059 2.169840 6.949634 5.331926 1.107625 8.263775 5.545461 5.715679 7.470779 7.824288 7.376680 6.450405 5.926939 4.699038 3.534251 2.597413 7.204405 6.600166 5.231712 6.309794 0.000000 5.043942 4.836958 5.305292 6.338199 4.219585 4.980345 6.474021 5.103462 2.682627 4.769566 5.130555 2.175770 5.942896 6.143771 1.104434 7.365312 6.567357 4.703750 6.741464 7.070276 6.993255 5.804809 5.752005 4.251383 2.442404 3.136516 5.969168 5.744838 6.191686 6.953784 1.791188 0.000000 5.288655 4.987233 4.884608 6.363031 4.615657 5.798819 7.152616 6.174557 3.266458 4.781649 5.274837 2.169305 5.903544 6.123804 1.107755 7.300756 6.116403 5.671500 7.251632 7.939195 7.543897 7.040167 6.654907 5.459255 3.532394 2.595049 6.094372 5.384980 6.311931 7.028834 1.776534 1.791961 0.000000 2.729986 6.958747 4.021928 5.435755 4.757516 4.640109 4.030294 6.144347 5.706142 3.636667 5.621607 6.656766 2.184735 8.004951 7.752300 1.103935 8.392435 4.368895 2.954758 4.447636 4.661174 6.409314 6.640656 6.782599 5.777961 6.868765 2.550551 3.107331 8.887089 7.818380 8.728155 7.738159 7.904922 0.000000 2.794594 6.261185 2.866895 4.590605 4.415117 4.831452 4.332999 6.345262 5.437594 3.044187 4.935617 6.123670 2.180681 7.140571 7.326112 1.102684 7.243154 4.864186 3.320262 5.090949 4.643429 6.877136 6.642943 6.919067 5.834950 6.059585 3.110540 2.514208 8.126157 6.998695 8.241706 7.565348 7.368762 1.796188 0.000000 3.445811 7.721054 4.135166 6.271474 5.628685 5.928416 5.549307 7.474932 6.365718 4.200370 6.442660 7.036271 2.169568 8.737190 8.006937 1.106021 8.835812 5.645596 4.493288 6.120113 6.086754 7.886116 7.961042 7.968631 6.539315 7.134157 2.542838 2.549823 9.676871 8.676102 9.027262 8.093919 7.910691 1.789869 1.789382 0.000000 6.685067 2.732786 4.949730 3.999698 4.734578 5.993347 6.702675 6.017528 4.786738 5.324755 3.617934 4.121025 7.597072 2.185005 5.023355 8.221058 1.103876 6.783141 7.053772 7.662244 6.246709 7.095138 5.541217 5.790510 5.820811 3.158873 8.433009 7.198259 2.547211 3.106999 4.779185 5.988103 5.371133 8.738268 7.584517 9.057709 0.000000 6.053297 2.785611 4.135985 2.828326 4.348062 5.540713 5.861366 5.850748 4.943498 4.663381 3.008278 4.653922 6.859153 2.179875 5.890041 7.178875 1.102577 6.426486 6.067147 6.873107 5.258457 6.894862 5.302137 5.950148 6.021269 3.710803 7.824040 6.535988 3.110572 2.516554 5.941148 6.775655 6.208363 7.667891 6.388157 8.005233 1.796004 0.000000 7.604950 3.445888 5.847723 4.097229 5.603976 6.619799 7.001213 6.539661 6.031254 6.228515 4.178216 5.640700 8.536803 2.169826 6.683303 8.894038 1.105934 7.573308 7.407673 7.900834 6.291649 7.535167 5.804378 6.533335 7.051955 4.740077 9.459136 8.247166 2.549879 2.544052 6.444999 7.578077 7.106986 9.311334 8.116884 9.757401 1.789897 1.789893 0.000000 0.5433164 0.3241024 0.2988476 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= 210 210 210 210 210 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 9905 LenP2D= 31722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.51D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 210 210 210 210 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -807.935600309317 -807.921706251384 0.013894057933 -808.230179396250 -0.308473144867 -808.247872289975 -0.017692893724 -808.404904383421 -0.157032093447 -808.411180614747 -0.006276231326 -808.411683552146 -0.000502937399 -808.411784343947 -0.000100791801 -808.411796139234 -0.000011795286 -808.411907806143 -0.000111666909 -808.411907734800 0.000000071343 -808.411908347939 -0.000000613139 -808.411908532313 -0.000000184374 -808.411908556235 -0.000000023922 -808.411908558192 -0.000000001957 -808.411908558219 -0.000000000027 -808.411908558233 -0.000000000014 -808.411908558 17 8.054277446239e+02 -4.615080746693e+03 1.638002438203e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 402653184 MDV= 137868086 LenX= 137868086 LenY= 137821849 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.79385973e-02 5.89021313e-01 -4.83180876e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002273096 -0.000102948 -0.019171929 -0.002906264 0.010629045 -0.008746092 -0.014904269 0.013098518 0.066106113 0.004593213 -0.060334368 0.030208595 0.003785309 -0.008230820 0.000453011 0.007680149 0.002850856 -0.001966120 0.003438641 -0.009370885 0.003749200 -0.003435643 0.001100799 -0.004550203 0.003359599 -0.009039064 -0.002981398 0.002862359 -0.012265316 -0.051364484 0.000344035 0.049821715 -0.022500985 -0.001368309 0.014537510 0.004174434 0.006381975 0.007033957 -0.005589286 -0.007676610 0.001558912 -0.007043428 -0.001669047 0.009345697 -0.003103962 -0.000509855 -0.007335198 0.008981384 0.003558291 -0.002728500 0.011126081 -0.007039585 -0.002869682 0.004837360 0.002894098 0.000197061 0.000609978 0.001621417 -0.002999188 -0.007104809 -0.001776067 0.000558544 -0.000663418 0.003000104 -0.003018389 -0.004474765 -0.003428887 -0.003588421 0.003656876 -0.002338026 0.005323951 -0.001812470 0.002115932 0.004152098 -0.004407353 0.002038636 -0.002694012 0.000067426 0.003834906 0.000865373 0.006574069 0.002445609 -0.000282783 0.001431207 -0.004281163 -0.004361594 0.004311526 -0.002512219 -0.000453998 0.001820618 -0.004815646 0.002365783 0.000947874 0.002273436 -0.001777132 -0.004288131 0.000741002 0.004214519 0.003496000 0.001643864 -0.002122444 -0.004766015 -0.000912000 0.001615797 0.000792131 0.005560446 0.001956222 0.002067273 -0.000669079 0.005257938 -0.001308784 0.000078755 -0.001699512 -0.000988272 -0.006282204 -0.001210041 0.001420750 0.066106113 0.012274893 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -808.428942959431 -808.428980059079 -0.000037099649 -808.428977328262 0.000002730817 -808.429109147331 -0.000131819069 -808.429108899639 0.000000247693 -808.429109389929 -0.000000490290 -808.429109711634 -0.000000321705 -808.429109734740 -0.000000023106 -808.429109735327 -0.000000000588 -808.429109735404 -0.000000000077 -808.429109735451 -0.000000000046 -808.429109735 11 8.044467576528e+02 -4.559988063455e+03 1.611114379442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 402653184 MDV= 137868086 LenX= 137868086 LenY= 137821849 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.801633 -18.801060 -18.754541 -18.753835 -10.025408 -10.024508 -9.954593 -9.953568 -9.943714 -9.911415 -9.902355 -9.901825 -9.891473 -9.891306 -9.890679 -9.879517 -9.871101 -1.006347 -1.000491 -0.927457 -0.922842 -0.764761 -0.708343 -0.698973 -0.696311 -0.664603 -0.613196 -0.602023 -0.596762 -0.575166 -0.527978 -0.512118 -0.495746 -0.483720 -0.458605 -0.433760 -0.422240 -0.419412 -0.406806 -0.402579 -0.391127 -0.389285 -0.379138 -0.376914 -0.364273 -0.362752 -0.353834 -0.350249 -0.346084 -0.337625 -0.335419 -0.331523 -0.329354 -0.322294 -0.314588 -0.309758 -0.297347 -0.290449 -0.287941 -0.283502 -0.279875 -0.253987 -0.248760 -0.233023 -0.220744 -0.205535 -0.050735 -0.043873 -0.005539 0.045880 0.063717 0.082840 0.090883 0.093480 0.098897 0.105244 0.109518 0.119745 0.123020 0.125940 0.134045 0.139606 0.146212 0.149489 0.156442 0.161468 0.163114 0.165843 0.169154 0.171898 0.176264 0.177753 0.178855 0.190937 0.192984 0.195100 0.197901 0.202329 0.208091 0.214433 0.222935 0.228854 0.246610 0.248103 0.250746 0.253593 0.259530 0.270526 0.275565 0.277285 0.283783 0.289771 0.294563 0.302266 0.306060 0.312888 0.325592 0.328206 0.334577 0.339141 0.346797 0.367061 0.368154 0.376459 0.381712 0.391396 0.409746 0.415030 0.425442 0.441291 0.443048 0.456971 0.469351 0.481788 0.498396 0.514094 0.522456 0.533893 0.539237 0.562948 0.569358 0.587903 0.594167 0.604631 0.613713 0.647802 0.726300 0.751581 0.755787 0.769061 0.804344 0.825820 0.836277 0.843711 0.857906 0.866458 0.881589 0.884044 0.900657 0.910371 0.920428 0.931108 0.949361 0.982373 0.993840 1.008723 1.023948 1.041399 1.049029 1.049525 1.074311 1.077352 1.082631 1.085568 1.087473 1.095791 1.107199 1.121818 1.136704 1.147927 1.162826 1.168708 1.180149 1.205699 1.236009 1.252855 1.271562 1.278813 1.319540 1.354889 1.370714 1.420588 1.465362 1.714343 1.738419 1.795204 1.855920 22.373909 22.486325 22.493662 22.507355 22.526611 22.575846 22.615280 22.617934 22.627043 22.665889 22.680994 22.712524 22.744223 41.522128 41.528075 41.580293 41.615835 29.115440 29.115171 29.116459 29.116239 15.956207 15.955725 15.959614 15.959521 15.956148 15.959189 15.953987 15.956870 15.956792 15.956741 15.956766 15.956354 15.956158 2.451319 2.508986 2.790838 2.839636 1.459068 1.452637 1.534716 1.524348 1.480805 1.391907 1.560785 1.579544 1.554714 1.342650 1.614549 1.370796 1.676440 1.320124 1.303633 1.224676 1.296093 1.734888 1.566845 1.525979 1.759166 1.578402 1.252168 1.193757 0.969972 1.360348 1.318913 1.187424 1.359241 1.254833 1.416917 1.166021 1.254542 1.466940 1.174584 1.444236 1.354415 1.836483 1.474431 1.629542 2.309637 2.357163 1.965733 2.381750 1.747401 2.072074 2.291986 1.732060 2.265919 2.102109 1.173917 1.155432 1.120649 1.088842 1.217600 1.224651 1.136454 1.089582 1.247514 1.120934 1.444340 1.478974 1.195626 1.301385 0.988429 1.262978 1.145637 0.997032 1.093710 1.380621 0.921892 1.309550 1.437153 1.462902 1.283786 1.481089 1.414682 1.309003 1.435159 1.424899 1.473752 1.468328 1.390350 1.575705 1.664411 1.228678 1.464460 1.564088 1.303698 1.933057 1.633541 1.713783 1.464292 1.630585 1.652790 1.701253 1.234911 1.698365 1.580600 1.928867 1.690737 1.870562 1.866495 2.146907 1.998544 1.874348 2.268422 2.141791 2.310543 2.522632 2.400944 2.389022 2.635059 2.240591 2.205019 2.129316 1.814292 2.531331 1.971783 2.233138 2.335752 2.600298 2.032430 2.111124 2.118194 2.378838 2.488150 2.591883 2.578285 2.677573 2.732217 2.723832 2.652551 2.869200 2.838599 2.750535 2.871341 3.086994 2.900544 2.857868 2.873946 2.895686 2.940475 2.936516 2.950597 2.814638 2.676364 2.829479 2.808654 2.610923 2.634883 2.591459 2.608868 2.645407 2.720267 2.799444 2.676373 2.722124 2.731410 2.835866 2.665582 2.718135 2.988507 2.731480 2.901694 2.720869 2.841920 2.870648 2.734180 3.056043 3.202917 3.197973 5.079005 5.090871 5.420286 5.514183 57.400527 57.405152 57.405128 57.403021 57.402959 57.408745 57.380683 57.381413 57.389307 57.396775 57.387686 57.397857 57.399821 105.848260 105.848235 105.837343 105.836918 8.044467576528D+02 PT4897.400S 2018-03-23T08:19:52.000+01:00 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 37 38 39 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.260618 -0.259850 -0.200774 -0.208494 0.116675 -0.087377 -0.781356 -0.753605 -0.276310 0.193774 0.175337 -0.082330 -0.259460 -0.262972 -0.784238 -0.687196 -0.685707 0.228194 0.239314 0.205381 0.271491 0.220356 0.228286 0.241177 0.250276 0.230884 0.218162 0.227276 0.216957 0.227028 0.225671 0.227251 0.224262 0.225897 0.263340 0.222286 0.225113 0.265100 0.220797 0.00000 -10.02451 -9.95459 -9.95357 -9.94371 -9.91142 -9.90236 -9.90182 -9.89147 -9.89131 -9.89068 -9.87952 -9.87110 -1.00635 -1.00049 -0.92746 -0.92284 -0.76476 -0.70834 -0.69897 -0.69631 -0.66460 -0.61320 -0.60202 -0.59676 -0.57517 -0.52798 -0.51212 -0.49575 -0.48372 -0.45860 -0.43376 -0.42224 -0.41941 -0.40681 -0.40258 -0.39113 -0.38929 -0.37914 -0.37691 -0.36427 -0.36275 -0.35383 -0.35025 -0.34608 -0.33763 -0.33542 -0.33152 -0.32935 -0.32229 -0.31459 -0.30976 -0.29735 -0.29045 -0.28794 -0.28350 -0.27987 -0.25399 -0.24876 -0.23302 -0.22074 -0.20554 -0.05074 -0.04387 -0.00554 0.04588 0.06372 0.08284 0.09088 0.09348 0.09890 0.10524 0.10952 0.11974 0.12302 0.12594 0.13405 0.13961 0.14621 0.14949 0.15644 0.16147 0.16311 0.16584 0.16915 0.17190 0.17626 0.17775 0.17885 0.19094 0.19298 0.19510 0.19790 0.20233 0.20809 0.21443 0.22294 0.22885 0.24661 0.24810 0.25075 0.25359 0.25953 0.27053 0.27557 0.27729 0.28378 0.28977 0.29456 0.30227 0.30606 0.31289 0.32559 0.32821 0.33458 0.33914 0.34680 0.36706 0.36815 0.37646 0.38171 0.39140 0.40975 0.41503 0.42544 0.44129 0.44305 0.45697 0.46935 0.48179 0.49840 0.51409 0.52246 0.53389 0.53924 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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 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 37 H 1S 2S 38 H 1S 2S 39 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13240 0.85926 0.94872 0.90851 0.97569 1.24956 1.18987 0.15255 0.46600 0.39157 1.13242 0.85922 0.95057 0.91536 0.97839 1.21668 1.21509 0.15157 0.41404 0.43225 1.13252 0.85914 0.97472 0.86079 1.30005 1.02612 1.05307 0.43813 0.36835 0.21204 1.13252 0.85912 0.97399 0.86595 1.30133 1.03668 1.04087 0.43781 0.27246 0.31272 1.17434 0.81372 0.72134 0.65694 0.84070 0.88646 0.87138 0.04060 -0.02383 -0.09697 1.17437 0.81407 0.72499 0.58946 0.89467 0.86693 0.83357 0.07113 0.04040 0.08465 1.17422 0.81427 0.72117 0.72114 0.92662 0.86605 0.92169 0.23785 0.15704 0.19251 1.17424 0.81427 0.72252 0.71515 0.88680 0.92657 0.89542 0.15829 0.23565 0.19357 1.17443 0.81394 0.74965 0.50088 0.83708 0.86845 0.88354 0.19517 0.04234 0.17398 1.17466 0.81381 0.80029 0.28530 0.83398 0.72659 0.86359 0.05073 0.18108 0.05531 1.17464 0.81374 0.80047 0.30839 0.83767 0.80662 0.78536 0.04482 0.11971 0.12303 1.17446 0.81408 0.75568 0.51587 0.79207 0.89288 0.89058 0.17831 -0.00447 0.12164 1.17445 0.81419 0.75104 0.60660 0.75321 0.92753 0.89154 0.08233 0.11873 0.14158 1.17445 0.81418 0.75060 0.60970 0.75755 0.93704 0.87788 0.09976 0.15178 0.09458 1.17422 0.81435 0.72557 0.72245 0.92273 0.88337 0.91696 0.22613 0.15841 0.21250 1.17423 0.81440 0.72765 0.67687 0.92287 0.87612 0.91973 0.21153 0.13822 0.20498 1.17423 0.81439 0.72745 0.67813 0.93354 0.91780 0.86733 0.22637 0.20060 0.12874 0.51453 0.25748 0.51175 0.25306 0.51080 0.28868 0.50860 0.24704 0.51057 0.27828 0.51120 0.26797 0.51130 0.24607 0.51367 0.25561 0.51467 0.25891 0.51622 0.26298 0.51023 0.25515 0.51622 0.26200 0.51020 0.25640 0.50669 0.26702 0.51056 0.26655 0.50656 0.26795 0.50874 0.26755 0.50769 0.23444 0.50708 0.27676 0.50897 0.26872 0.50745 0.23085 0.50716 0.27669 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 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.274128 -0.265595 -0.224937 -0.233462 0.115330 -0.094248 -0.732574 -0.722471 -0.239455 0.214669 0.185568 -0.131099 -0.261191 -0.267517 -0.756688 -0.666594 -0.668572 0.227986 0.235188 0.200523 0.244360 0.211147 0.220824 0.242628 0.230713 0.226420 0.220796 0.234615 0.221785 0.233406 0.226293 0.222894 0.225491 0.223716 0.257874 0.216158 0.222311 0.261694 0.216143 0.00000 -5.14966032e-03 5.66528086e-01 -7.08611040e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0131 1.4400 -1.8011 2.3060 -83.2907 -101.7040 -105.5823 0.0104 -1.9084 1.4652 13.5683 -4.8450 -8.7233 0.0104 -1.9084 1.4652 21.1070 13.3339 65.2228 3.1645 -8.0620 52.7274 4.6542 -3.8076 16.8011 -2.5607 -2759.8238 -1577.5157 -1253.3588 153.1764 0.9880 82.7843 19.2891 -24.7816 13.7919 -785.0528 -726.1405 -472.3698 0.8877 3.3170 32.3214 0 -808.4291097 9.74E-9 2.437E-5 10.087713,-3.6021569,-6.4855561,0.0077134,-1.4188666,1.0893231 C01 [X(C13H22O4)] -0.0051497 0.5665281 -0.708611 @ -0.000059544 -0.000005129 0.000014376 0.000110909 -0.000023334 0.000010489 -0.000014845 0.000010417 0.000033768 0.000031642 -0.000064640 0.000040110 0.000016162 -0.000004471 -0.000005566 0.000003831 0.000006429 -0.000001220 0.000000830 -0.000003971 0.000000598 -0.000005098 0.000005092 0.000005217 -0.000019786 -0.000025629 -0.000000983 0.000066536 -0.000009976 -0.000055150 -0.000125247 0.000104883 -0.000058792 -0.000000176 -0.000007438 -0.000000220 0.000011363 0.000010500 0.000007389 -0.000044840 -0.000020230 0.000005292 0.000014134 0.000007069 0.000011254 0.000010558 0.000002804 -0.000010584 -0.000003430 0.000006403 -0.000015663 -0.000002755 0.000003672 0.000007354 0.000005842 -0.000000091 0.000003732 0.000002737 0.000004107 -0.000007265 0.000001523 0.000000830 0.000000945 0.000005339 -0.000001002 -0.000003736 -0.000003168 -0.000001197 -0.000000566 -0.000001141 0.000004848 -0.000002769 0.000005937 0.000010465 -0.000006493 0.000010376 0.000003132 0.000007763 -0.000008129 -0.000000938 0.000002927 -0.000000263 0.000000849 0.000004324 0.000007493 -0.000001038 -0.000000431 0.000003239 0.000000488 -0.000000008 -0.000010858 -0.000001847 -0.000009080 0.000003580 0.000001528 -0.000001695 -0.000012217 0.000002278 0.000003377 0.000000254 0.000000803 0.000000155 -0.000003797 0.000000777 0.000001833 0.000001092 -0.000002786 0.000012720 -0.000001736 -0.000001586 -0.000000777 0.000004068 -0.000004866 0.000000731 -0.000000415 -0.000007205 0.000006645 220.1366999999999 AuxInfo=1/0/N:15,16,17,7,8,12,13,14,9,6,10,11,5,3,4,1,2/E:(2,3)(4,5)(7,8)(11,12)(14,15)(16,17)/CRV:6.3,9.3,11.3,12.3,14.1,15.1/rA:39OOO1O1CCCCC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s5;s1s3s5;s2s4s5;s9;s1;s2;s12;s13;s14;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000278961 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H22O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1366999999999 0 1 AuxInfo=1/0/N:15,16,17,7,8,12,13,14,9,6,10,11,5,3,4,1,2/E:(2,3)(4,5)(7,8)(11,12)(14,15)(16,17)/CRV:6.3,9.3,11.3,12.3,14.1,15.1/rA:39OOO1O1CCCCC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s5;s1s3s5;s2s4s5;s9;s1;s2;s12;s13;s14;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9258.inp" -scrdir="/scratch/" chk=000278961-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278961 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 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 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| 0.000378 0.000064 0.111698 0.027688 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.218795e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1335.9978112747 214 496 214 66 66 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 39 39 39 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 0 220.1366999999999 AuxInfo=1/0/N:15,16,17,7,8,12,13,14,9,6,10,11,5,3,4,1,2/E:(2,3)(4,5)(7,8)(11,12)(14,15)(16,17)/CRV:6.3,9.3,11.3,12.3,14.1,15.1/rA:39OOO1O1CCCCC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s5;s1s3s5;s2s4s5;s9;s1;s2;s12;s13;s14;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.812425 0.000000 2.329320 3.885501 0.000000 4.080046 2.321736 3.016343 0.000000 2.431249 2.456006 2.492570 2.468894 0.000000 2.800274 3.382807 3.756495 3.146995 1.587128 0.000000 3.170703 4.212260 4.086309 3.086043 2.633305 1.544759 0.000000 4.289727 3.293847 5.022599 3.756039 2.581007 1.547570 2.543043 0.000000 3.031024 2.828171 3.209912 3.781102 1.538784 2.545905 3.944165 3.064883 0.000000 1.395921 3.617024 1.249597 2.918549 1.551440 2.612725 3.114302 3.970860 2.423474 0.000000 3.692595 1.391966 2.848320 1.252379 1.543891 2.534661 3.097920 3.024491 2.621935 2.491580 0.000000 3.974461 2.948481 3.514963 4.321455 2.587483 3.841143 5.174263 4.199732 1.355773 3.175291 3.161848 0.000000 1.496940 6.067037 2.758124 5.126703 3.821199 4.272203 4.399199 5.779222 4.299269 2.455878 4.920373 4.997666 0.000000 6.107328 1.498635 4.870154 2.739335 3.836568 4.635251 5.167511 4.389441 4.316544 4.836607 2.450449 4.263086 7.280373 0.000000 5.041603 4.246994 4.807536 5.823160 3.989508 5.043740 6.477429 5.228091 2.534216 4.490740 4.645279 1.510376 5.913143 5.450116 0.000000 2.491585 6.714644 3.333070 5.265457 4.592477 4.844365 4.461490 6.390468 5.436518 3.228308 5.413967 6.204887 1.530993 7.751806 7.274155 0.000000 6.560104 2.490425 4.842330 3.301955 4.564010 5.677617 6.168193 5.704316 4.953386 5.183322 3.205680 4.572875 7.511558 1.531268 5.684010 7.958422 0.000000 2.469899 4.255106 4.042623 4.124722 2.148164 1.107466 2.156243 2.171023 2.630669 2.797086 3.454291 3.983736 3.882864 5.608822 4.973229 4.626176 6.583267 0.000000 2.595796 4.776080 3.649565 3.331736 2.891573 2.204074 1.103253 3.513696 4.228118 2.778042 3.492719 5.410959 3.572779 5.751872 6.721124 3.421495 6.543665 2.496657 0.000000 3.921773 5.077080 5.140943 4.098490 3.574164 2.175917 1.105899 2.749165 4.710382 4.110544 4.094238 6.005741 5.086154 5.994209 7.207689 5.081970 7.111504 2.489177 1.786513 0.000000 3.909790 3.886870 4.246172 2.461891 2.935210 2.205991 1.103366 2.835551 4.369950 3.507036 2.809872 5.456900 5.085134 4.560204 6.853573 5.007128 5.568157 3.092974 1.785053 1.789828 0.000000 4.846889 4.374931 5.906663 4.659870 3.536410 2.185781 2.800149 1.105368 3.984786 4.782223 4.065031 5.172974 6.289538 5.380897 6.082243 6.819902 6.747125 2.478179 3.794534 2.548011 3.214161 0.000000 4.919838 2.880373 5.233099 3.319490 2.928986 2.204744 2.785162 1.105827 3.618052 4.352535 2.773698 4.571910 6.386707 3.665214 5.704149 6.857913 5.086198 3.101290 3.823644 3.070874 2.627582 1.784546 0.000000 4.602646 3.205143 5.250203 4.284132 2.768195 2.212632 3.518023 1.104376 2.663949 4.236400 3.300329 3.630887 6.087846 4.395658 4.438945 6.915877 5.667678 2.564457 4.383111 3.783143 3.840846 1.791429 1.783528 0.000000 3.147754 3.740225 3.989184 4.635517 2.223896 2.598880 4.083851 3.006421 1.100039 3.018195 3.518264 2.123220 4.413906 5.232058 2.759005 5.636177 5.992356 2.271013 4.393725 4.639896 4.719026 3.693525 3.827484 2.493203 0.000000 4.340588 2.580915 3.244369 3.922502 2.826310 4.286264 5.434051 4.685206 2.121850 3.263207 2.898924 1.098417 5.260749 3.664921 2.228726 6.322016 3.675786 4.636163 5.628393 6.373227 5.523517 5.741514 4.830402 4.246550 3.096492 0.000000 2.055165 6.790442 3.747301 6.039893 4.438323 4.681684 4.909905 6.121072 4.679431 3.276026 5.714171 5.416878 1.101921 8.093988 6.123854 2.198799 8.407532 4.045121 4.136228 5.424696 5.744015 6.503194 6.869021 6.360034 4.541805 5.855724 0.000000 2.122152 6.037922 2.432294 5.248081 4.037513 4.841158 5.125719 6.292683 4.329303 2.570103 5.001771 4.732216 1.104241 7.201082 5.571436 2.188949 7.223070 4.554462 4.370241 5.931354 5.688779 6.936778 6.835918 6.479836 4.602774 4.861799 1.811288 0.000000 6.856545 2.055158 5.791942 3.732363 4.477409 5.131671 5.805105 4.569762 4.703491 5.650047 3.274885 4.570441 8.105384 1.101684 5.546701 8.672576 2.200108 6.062154 6.511290 6.519398 5.245361 5.493329 3.815061 4.399532 5.508631 4.087788 8.844947 8.042844 0.000000 6.226498 2.126124 5.090225 2.418467 4.057753 4.594162 4.806078 4.359171 4.857381 5.013862 2.575204 5.048673 7.398174 1.104287 6.337320 7.669976 2.188117 5.658264 5.417252 5.571999 4.015633 5.245704 3.475863 4.620306 5.717689 4.516308 8.248510 7.433333 1.812013 0.000000 6.010729 4.328330 5.601034 6.218402 4.641597 5.661397 7.110716 5.587201 3.257488 5.335204 5.030060 2.169840 6.949635 5.331927 1.107625 8.263776 5.545461 5.715679 7.470780 7.824288 7.376680 6.450405 5.926940 4.699038 3.534251 2.597413 7.204406 6.600166 5.231712 6.309795 0.000000 5.043942 4.836958 5.305292 6.338199 4.219584 4.980344 6.474021 5.103462 2.682626 4.769566 5.130554 2.175770 5.942895 6.143771 1.104433 7.365312 6.567357 4.703750 6.741463 7.070276 6.993255 5.804808 5.752005 4.251383 2.442404 3.136516 5.969168 5.744837 6.191685 6.953784 1.791188 0.000000 5.288655 4.987233 4.884608 6.363032 4.615657 5.798819 7.152616 6.174556 3.266458 4.781649 5.274837 2.169305 5.903544 6.123805 1.107755 7.300756 6.116402 5.671500 7.251633 7.939195 7.543897 7.040167 6.654907 5.459254 3.532394 2.595049 6.094372 5.384980 6.311930 7.028834 1.776533 1.791961 0.000000 2.729986 6.958747 4.021928 5.435755 4.757516 4.640110 4.030295 6.144347 5.706143 3.636667 5.621607 6.656767 2.184735 8.004951 7.752300 1.103935 8.392435 4.368895 2.954759 4.447636 4.661174 6.409314 6.640656 6.782599 5.777961 6.868765 2.550550 3.107331 8.887089 7.818381 8.728155 7.738159 7.904922 0.000000 2.794594 6.261185 2.866895 4.590604 4.415116 4.831453 4.332999 6.345262 5.437594 3.044186 4.935617 6.123670 2.180681 7.140571 7.326112 1.102684 7.243154 4.864186 3.320262 5.090948 4.643428 6.877136 6.642943 6.919066 5.834950 6.059585 3.110540 2.514208 8.126157 6.998694 8.241706 7.565348 7.368762 1.796188 0.000000 3.445811 7.721053 4.135166 6.271473 5.628684 5.928416 5.549306 7.474931 6.365718 4.200369 6.442659 7.036271 2.169567 8.737190 8.006937 1.106021 8.835811 5.645596 4.493288 6.120112 6.086753 7.886116 7.961042 7.968631 6.539315 7.134157 2.542838 2.549823 9.676871 8.676102 9.027262 8.093918 7.910691 1.789868 1.789382 0.000000 6.685067 2.732786 4.949729 3.999698 4.734578 5.993346 6.702675 6.017527 4.786737 5.324754 3.617933 4.121024 7.597071 2.185006 5.023354 8.221057 1.103876 6.783140 7.053771 7.662243 6.246709 7.095137 5.541217 5.790509 5.820810 3.158873 8.433008 7.198258 2.547211 3.107000 4.779185 5.988103 5.371133 8.738267 7.584517 9.057708 0.000000 6.053297 2.785611 4.135985 2.828326 4.348062 5.540713 5.861365 5.850748 4.943498 4.663381 3.008278 4.653921 6.859153 2.179875 5.890041 7.178875 1.102578 6.426486 6.067147 6.873108 5.258457 6.894861 5.302137 5.950148 6.021269 3.710803 7.824040 6.535987 3.110572 2.516555 5.941148 6.775655 6.208362 7.667890 6.388157 8.005233 1.796004 0.000000 7.604950 3.445888 5.847723 4.097229 5.603976 6.619799 7.001212 6.539660 6.031254 6.228515 4.178216 5.640700 8.536803 2.169826 6.683304 8.894037 1.105934 7.573308 7.407673 7.900834 6.291649 7.535167 5.804378 6.533334 7.051955 4.740077 9.459137 8.247165 2.549880 2.544052 6.444999 7.578077 7.106986 9.311334 8.116884 9.757400 1.789898 1.789893 0.000000 C13H22O4 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 0 220.1366999999999 AuxInfo=1/0/N:15,16,17,7,8,12,13,14,9,6,10,11,5,3,4,1,2/E:(2,3)(4,5)(7,8)(11,12)(14,15)(16,17)/CRV:6.3,9.3,11.3,12.3,14.1,15.1/rA:39OOO1O1CCCCC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s5;s1s3s5;s2s4s5;s9;s1;s2;s12;s13;s14;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5433164 0.3241024 0.2988476 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= 10731 NPrTT= 53724 LenC2= 9905 LenP2D= 31722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.51D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 210 210 210 210 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -807.956327714284 -807.836599263097 0.119728451187 -808.187295241686 -0.350695978589 -808.222947584909 -0.035652343223 -808.413297315665 -0.190349730756 -808.428049317676 -0.014752002011 -808.428853893777 -0.000804576102 -808.429173487690 -0.000319593912 -808.429200938989 -0.000027451300 -808.429115918690 0.000085020299 -808.429114770861 0.000001147829 -808.429116558561 -0.000001787700 -808.429116511236 0.000000047325 -808.429116624361 -0.000000113125 -808.429116627191 -0.000000002830 -808.429116627380 -0.000000000189 -808.429116627405 -0.000000000025 -808.429116627432 -0.000000000028 -808.429116627 18 8.044467605217e+02 -4.559988091733e+03 1.611114403309e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754539. IVT= 158944 IEndB= 158944 NGot= 402653184 MDV= 137867726 LenX= 137867726 LenY= 137821489 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= 23005 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269606954. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.77D-15 1.00D-09 XBig12= 1.83D+02 4.11D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.77D-15 1.00D-09 XBig12= 5.93D+01 1.79D+00. 117 vectors produced by pass 2 Test12= 9.77D-15 1.00D-09 XBig12= 1.55D-01 2.81D-02. 117 vectors produced by pass 3 Test12= 9.77D-15 1.00D-09 XBig12= 4.01D-05 4.75D-04. 57 vectors produced by pass 4 Test12= 9.77D-15 1.00D-09 XBig12= 2.43D-09 3.58D-06. 3 vectors produced by pass 5 Test12= 9.77D-15 1.00D-09 XBig12= 1.36D-13 3.19D-08. 2 vectors produced by pass 6 Test12= 9.77D-15 1.00D-09 XBig12= 1.67D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 530 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.220 12.751 152.439 -4.129 -1.733 139.554 263.523 32.520 249.796 -18.968 4.092 251.487 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2847.100S 2018-03-23T08:32:29.000+01:00 -18.80163 -18.80106 -18.75454 -18.75384 -10.02541 -10.02451 -9.95459 -9.95357 -9.94372 -9.91141 -9.90235 -9.90182 -9.89147 -9.89131 -9.89068 -9.87952 -9.87110 -1.00635 -1.00049 -0.92746 -0.92284 -0.76476 -0.70834 -0.69897 -0.69631 -0.66460 -0.61320 -0.60202 -0.59676 -0.57517 -0.52798 -0.51212 -0.49574 -0.48372 -0.45860 -0.43376 -0.42224 -0.41941 -0.40680 -0.40258 -0.39113 -0.38929 -0.37914 -0.37692 -0.36427 -0.36275 -0.35383 -0.35025 -0.34609 -0.33763 -0.33542 -0.33152 -0.32936 -0.32229 -0.31459 -0.30976 -0.29735 -0.29045 -0.28794 -0.28350 -0.27988 -0.25399 -0.24876 -0.23302 -0.22075 -0.20553 -0.05074 -0.04387 -0.00554 0.04588 0.06371 0.08282 0.09088 0.09346 0.09892 0.10524 0.10951 0.11975 0.12301 0.12594 0.13405 0.13959 0.14621 0.14949 0.15644 0.16147 0.16310 0.16584 0.16914 0.17190 0.17626 0.17774 0.17885 0.19094 0.19298 0.19510 0.19789 0.20232 0.20809 0.21442 0.22294 0.22884 0.24661 0.24815 0.25073 0.25360 0.25953 0.27053 0.27556 0.27727 0.28379 0.28976 0.29461 0.30226 0.30607 0.31289 0.32559 0.32821 0.33458 0.33914 0.34681 0.36706 0.36816 0.37646 0.38169 0.39139 0.40973 0.41502 0.42543 0.44126 0.44304 0.45696 0.46935 0.48173 0.49839 0.51408 0.52246 0.53391 0.53919 0.56291 0.56932 0.58785 0.59416 0.60459 0.61370 0.64777 0.72627 0.75158 0.75578 0.76907 0.80434 0.82583 0.83631 0.84371 0.85790 0.86647 0.88159 0.88403 0.90067 0.91039 0.92044 0.93113 0.94935 0.98238 0.99385 1.00871 1.02395 1.04141 1.04902 1.04952 1.07431 1.07735 1.08263 1.08558 1.08747 1.09579 1.10720 1.12181 1.13670 1.14792 1.16283 1.16871 1.18015 1.20571 1.23600 1.25285 1.27157 1.27881 1.31953 1.35488 1.37071 1.42058 1.46535 1.71435 1.73839 1.79519 1.85589 22.37391 22.48633 22.49367 22.50736 22.52661 22.57585 22.61528 22.61793 22.62704 22.66589 22.68100 22.71252 22.74423 41.52213 41.52807 41.58029 41.61583 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 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.274138 -0.265563 -0.224942 -0.233442 0.114745 -0.094176 -0.732710 -0.722505 -0.239200 0.214701 0.185868 -0.131117 -0.261109 -0.267542 -0.756751 -0.666577 -0.668542 0.228031 0.235234 0.200546 0.244400 0.211150 0.220840 0.242628 0.230638 0.226429 0.220781 0.234581 0.221800 0.233401 0.226311 0.222909 0.225503 0.223698 0.257865 0.216154 0.222298 0.261661 0.216143 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 O O O O C C C C C C C C C C C C C -0.274138 -0.265563 -0.224942 -0.233442 0.114745 0.133855 -0.052530 -0.047888 -0.008562 0.214701 0.185868 0.095312 0.194253 0.187660 -0.082028 0.031139 0.031560 0.00000 6.76011666e-02 6.26862426e-01 6.52253333e-01 1.74220281e+02 1.27511210e+01 1.52438674e+02 -4.12904123e+00 -1.73302142e+00 1.39554127e+02 -7.2316 0.0004 0.0008 0.0011 2.3855 7.4199 27.7339 33.8441 42.1468 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4064 33.7083 42.1174 54.7243 64.0598 82.9570 97.2986 101.4941 115.4811 128.5494 152.3700 172.3321 180.3448 195.0254 208.0261 221.9566 225.6949 231.5965 265.1225 270.0366 307.6609 314.0566 323.7569 333.0968 362.3320 381.1967 419.9276 440.2613 443.3496 510.0069 599.2690 667.2392 706.1497 717.7657 755.7883 764.2536 794.1124 814.3198 817.8383 835.7416 876.8550 926.1385 929.8057 938.9701 958.8931 968.2901 986.4415 1009.6990 1018.2902 1044.9110 1075.9337 1092.1095 1095.7520 1101.6242 1115.0274 1141.0374 1154.5009 1155.0658 1167.8155 1182.6647 1197.3534 1276.2091 1278.4271 1284.1541 1305.7466 1307.8349 1342.4840 1353.4116 1355.6164 1387.4170 1389.8485 1391.5407 1394.2874 1405.3429 1453.8126 1455.4380 1459.0488 1462.4055 1463.0767 1467.0263 1468.2051 1470.1777 1481.5650 1484.2100 1485.1367 1488.9730 1606.6150 1637.4357 1678.5784 2965.2097 2979.3840 2989.8524 2992.1312 2992.3499 3003.5437 3027.5506 3028.0577 3039.5227 3071.3490 3075.6069 3079.3034 3081.8778 3086.0864 3086.2838 3091.0873 3092.7880 3094.3790 3100.9034 3118.1186 3119.3845 3119.7395 3.8701 3.7877 2.6464 2.9595 2.4754 3.3266 3.9138 3.1066 2.2994 2.3663 2.5732 3.3328 2.6803 1.3292 1.2088 1.3876 1.3452 1.0605 3.0473 4.5168 2.6333 2.8238 3.1283 3.2614 4.6824 4.2529 3.3459 2.7394 3.4419 3.3630 5.5237 4.0803 4.0142 3.9983 2.4302 2.6938 2.1385 1.4077 1.5485 3.3941 2.8094 1.5973 1.6042 1.7652 1.4680 1.1149 2.9926 2.7620 3.4835 1.5558 2.9162 2.3691 2.1590 2.3790 2.8825 4.0118 1.7117 1.7372 3.2770 2.1275 3.4291 1.1199 1.1177 1.2770 1.3918 1.2841 1.2775 1.2749 1.3248 1.2048 1.2302 1.2314 1.2333 1.2064 1.0975 1.0963 1.0476 1.0451 1.0423 1.0521 1.0460 1.0607 1.0475 1.0512 1.0514 1.0471 9.6427 10.1172 6.1277 1.0364 1.0359 1.0371 1.0361 1.0361 1.0838 1.0591 1.0596 1.0968 1.0993 1.0981 1.0985 1.0986 1.0979 1.0977 1.0918 1.1032 1.1030 1.0994 1.1057 1.1053 1.0908 0.0017 0.0025 0.0028 0.0052 0.0060 0.0135 0.0218 0.0189 0.0181 0.0230 0.0352 0.0583 0.0514 0.0298 0.0308 0.0403 0.0404 0.0335 0.1262 0.1941 0.1469 0.1641 0.1932 0.2132 0.3622 0.3641 0.3476 0.3128 0.3986 0.5154 1.1688 1.0703 1.1794 1.2137 0.8179 0.9270 0.7946 0.5500 0.6102 1.3967 1.2727 0.8072 0.8172 0.9170 0.7953 0.6159 1.7157 1.6590 2.1282 1.0008 1.9890 1.6648 1.5273 1.7010 2.1115 3.0775 1.3442 1.3656 2.6331 1.7532 2.8965 1.0747 1.0763 1.2407 1.3981 1.2941 1.3565 1.3759 1.4345 1.3664 1.4001 1.4049 1.4127 1.4038 1.3666 1.3683 1.3140 1.3168 1.3145 1.3341 1.3285 1.3507 1.3548 1.3643 1.3663 1.3678 14.6646 15.9823 10.1725 5.3687 5.4175 5.4620 5.4655 5.4662 5.7605 5.7199 5.7242 5.9700 6.1096 6.1200 6.1372 6.1480 6.1605 6.1603 6.1462 6.2174 6.2223 6.2286 6.3339 6.3370 6.2552 1.5749 1.4937 0.3847 0.8115 0.9224 0.8178 0.0452 0.7109 0.1609 0.6073 1.9420 0.5034 0.7811 1.4594 0.6440 2.5234 0.7727 0.1132 0.9672 2.1146 4.4191 3.0764 20.3275 1.0305 5.2449 3.4819 3.4863 0.9411 1.3584 8.2121 8.9900 8.8827 3.0435 1.2966 6.0683 7.0351 3.6846 5.3524 2.3186 3.1428 3.0434 18.4776 22.4615 24.8001 7.0768 50.4997 20.7620 28.3717 258.7300 0.0467 14.5441 171.1484 0.0773 80.7705 61.3707 27.7367 15.4377 21.8811 66.7912 19.4128 172.6911 3.0353 2.4782 2.2396 2.9309 1.6086 5.1627 0.8015 2.0735 9.4583 25.3607 34.7932 10.7025 27.3543 14.5213 9.7021 13.8751 14.4285 14.0234 5.1444 4.0692 17.0029 5.7412 16.0096 11.8572 13.3863 86.7141 177.3622 8.5766 39.0664 25.3339 33.9082 21.9610 17.0226 8.4988 36.2892 24.3420 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