Gaussian 09 GINC-KIMIK2024 CBGUSER 000275879 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 248.21299999999985 0 1 AuxInfo=1/0/N:18,16,17,14,15,10,11,12,8,13,6,7,9,5,3,4,2,1/E:(2,3)(4,5)(6,7)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,15.1,16.1/rA:34SOO1O1CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5s6;;s5s8;s6s8;s7s8;s2s9;s1;s13;s13;s14;s15;s16s17;s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19902.inp" -scrdir="/scratch/" chk=000275879.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000275879 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 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 5 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 2 3 4 13 12 6 7 9 19 7 10 20 11 21 9 10 11 22 12 23 24 25 26 27 28 29 14 15 16 30 17 31 18 32 18 33 34 1.6854 1.4425 1.4422 1.7192 1.4487 1.5395 1.5397 1.5439 1.0764 1.5401 1.5392 1.0761 1.5381 1.0762 1.5732 1.5652 1.5643 1.0881 1.5251 1.1143 1.0974 1.0976 1.0981 1.0969 1.1064 1.1064 1.3993 1.3994 1.3978 1.096 1.3977 1.0961 1.3994 1.0893 1.3995 1.0892 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 6 6 7 7 9 5 5 7 7 10 5 5 6 6 11 9 9 9 10 10 11 5 5 5 8 8 12 6 6 6 8 8 24 7 7 7 8 8 26 2 2 2 9 9 28 1 1 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 1 1 1 1 1 2 5 5 5 5 5 6 6 6 6 6 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 15 15 15 16 16 16 17 17 17 18 18 18 3 4 13 4 13 13 12 9 19 9 19 19 10 20 10 20 20 11 21 11 21 21 10 11 22 11 22 22 8 12 23 12 23 23 8 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 14 15 15 16 30 30 17 31 31 18 32 32 18 33 33 17 34 34 106.1412 106.3207 99.1084 119.761 111.5265 111.5657 116.6645 106.3498 124.5527 107.1377 124.4138 119.734 106.7631 124.2156 106.6405 124.3428 120.0517 106.8833 124.1411 106.5974 124.3253 120.0699 100.7948 102.1818 116.4977 101.3145 116.6995 116.7541 96.9787 114.3142 110.9741 114.4083 111.4215 108.4448 97.3461 112.8833 112.701 113.1351 112.8904 107.7811 97.3779 112.6424 112.9721 112.7773 113.4213 107.5774 104.3578 108.0468 108.4975 112.4815 112.7706 110.3411 119.8607 119.8574 120.282 119.8567 120.2202 119.9218 119.8593 120.2084 119.931 119.8691 119.9905 120.1404 119.8674 119.9953 120.1373 120.2653 119.868 119.8667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 3 4 13 2 2 3 3 4 4 1 1 1 9 9 19 19 9 9 19 19 6 6 6 7 7 7 19 19 19 10 10 20 20 5 5 5 7 7 7 20 20 20 5 5 5 6 6 6 21 21 21 10 10 10 11 11 11 22 22 22 9 9 9 11 11 11 22 22 22 9 9 9 10 10 10 22 22 22 5 5 5 8 8 8 23 23 23 1 1 15 15 1 1 14 14 13 13 30 30 13 13 31 31 14 14 32 32 15 15 33 33 1 1 1 1 1 1 1 1 1 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 2 2 13 13 13 13 13 13 12 12 12 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 12 12 12 14 15 14 15 14 15 9 28 29 10 20 10 20 11 21 11 21 8 12 23 8 12 23 8 12 23 11 21 11 21 8 24 25 8 24 25 8 24 25 8 26 27 8 26 27 8 26 27 5 12 23 5 12 23 5 12 23 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 2 28 29 2 28 29 2 28 29 16 30 16 30 17 31 17 31 18 32 18 32 18 33 18 33 17 34 17 34 16 34 16 34 64.7742 -63.7757 -179.5507 89.5215 -90.4585 -159.0151 21.0049 -22.1566 157.8635 178.7402 -61.3564 58.2813 0.8078 -146.0476 146.8653 0.0099 0.4174 147.3956 -146.7627 0.2156 -32.5759 -153.3829 83.5908 30.3954 -90.4116 146.5622 179.4022 58.5952 -64.431 -0.1607 -146.9447 146.6882 -0.0957 31.537 -87.4366 150.1606 -31.395 -150.3686 87.2286 -179.9524 61.0739 -61.3289 -31.2608 -149.7502 88.0942 31.6678 -86.8216 151.0228 -179.8493 61.6613 -60.4943 53.162 173.8974 -62.6489 -51.0488 69.6866 -166.8596 -179.5264 -58.7911 64.6627 -52.7404 66.0393 -171.2177 52.1649 170.9446 -66.3123 -179.919 -61.1393 61.6037 51.5112 169.8963 -67.4992 -52.2925 66.0926 -171.3029 179.8268 -61.7882 60.8163 -111.0895 132.0376 6.4668 138.3349 21.462 -104.1088 13.2952 -103.5777 130.8515 -179.8605 0.5611 0.1194 -179.459 179.863 -0.5646 -0.1169 179.4555 0.0145 -179.9712 179.5941 -0.3916 -0.0194 179.9612 -179.5931 0.3876 -0.151 179.923 179.8348 -0.0912 0.1534 -179.9206 -179.8272 0.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 10440 NPrTT= 52428 LenC2= 9121 LenP2D= 29011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 9.58D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00242 0.00891 0.01122 0.01298 0.01399 0.01424 0.01447 0.01655 0.01824 0.01865 0.02095 0.02097 0.02105 0.02106 0.02109 0.02111 0.02112 0.02140 0.03401 0.03554 0.03955 0.04885 0.05083 0.05563 0.05737 0.05806 0.05864 0.05914 0.06048 0.06257 0.06466 0.06813 0.07196 0.08564 0.08648 0.09801 0.10371 0.10756 0.11197 0.11438 0.12948 0.13322 0.14835 0.14852 0.15450 0.15835 0.15993 0.16000 0.16002 0.16038 0.16252 0.18993 0.19424 0.19717 0.19967 0.21978 0.22003 0.22611 0.24117 0.24643 0.24961 0.25054 0.25780 0.26331 0.26436 0.27119 0.27327 0.27967 0.28734 0.30873 0.32402 0.33018 0.33105 0.33935 0.34031 0.34120 0.34124 0.34145 0.34316 0.34704 0.34900 0.34918 0.35128 0.36443 0.36467 0.37026 0.39089 0.41479 0.41908 0.45379 0.45728 0.45821 0.47633 0.65561 0.98640 RFO step: Lambda=-3.73242625D-08. 1 2 3 0.00134715 0.00000132 0.00000000 0.00000059 0.00000001 0.00000001 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 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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 3.52513 3.06368 3.06615 3.54806 2.81362 2.92121 2.93030 2.90674 2.06020 2.92699 2.90948 2.06190 2.90719 2.06170 2.97170 2.95491 2.95376 2.07841 2.89647 2.09233 2.08887 2.08912 2.08901 2.08669 2.09302 2.08895 2.65242 2.65242 2.67203 2.06826 2.67232 2.06819 2.67449 2.06867 2.67416 2.06868 2.06984 1.90203 1.89522 1.67997 2.09637 1.92082 1.92323 1.97061 1.85629 2.14402 1.86717 2.13994 2.12963 1.85830 2.13362 1.85791 2.13424 2.14325 1.87005 2.12796 1.85609 2.13294 2.14347 1.75846 1.79713 2.02775 1.76812 2.03197 2.03743 1.69338 2.01159 1.94658 1.99858 1.92171 1.88691 1.69790 1.97017 1.97032 1.96400 1.95794 1.89893 1.69546 1.96318 1.98092 1.94722 1.98403 1.88959 1.82534 1.90969 1.90674 1.94052 1.95420 1.92442 2.05477 2.05646 2.17178 2.04724 2.10595 2.12986 2.04708 2.10623 2.12976 2.09702 2.08780 2.09837 2.09713 2.08747 2.09859 2.10610 2.08867 2.08839 1.24819 -1.06411 -3.04995 1.57607 -1.58502 -2.73755 0.38455 -0.38667 2.73542 3.10692 -1.09611 1.01221 0.01152 -2.58378 2.59294 -0.00236 -0.00251 2.60422 -2.59592 0.01081 -0.56881 -2.68679 1.43647 0.52989 -1.58810 2.53517 3.12726 1.00928 -1.15065 -0.01369 -2.60461 2.58195 -0.00897 0.55492 -1.50878 2.61174 -0.54458 -2.60829 1.51223 -3.13671 1.08277 -1.07990 -0.52975 -2.57045 1.55980 0.56578 -1.47492 2.65533 -3.13062 1.11186 -1.04107 0.93297 3.06075 -1.09217 -0.88896 1.23882 -2.91410 -3.13829 -1.01051 1.11976 -0.92610 1.14238 -2.99253 0.91903 2.98751 -1.14740 -3.13522 -1.06674 1.08154 0.88708 2.94031 -1.20008 -0.92739 1.12583 -3.01456 3.13040 -1.09956 1.04324 -1.27797 2.94599 0.78468 3.06221 1.00298 -1.15834 0.91308 -1.14614 2.97573 3.12423 0.00045 0.00354 -3.12024 -3.12467 0.00032 -0.00400 3.12099 0.00200 -3.13945 3.12552 -0.01593 -0.00109 3.14027 -3.12584 0.01551 -0.00691 -3.14135 3.13453 0.00009 0.00644 3.14088 -3.13491 -0.00047 0.00008 -0.00002 -0.00005 -0.00005 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00004 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 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 0.00002 0.00000 0.00000 -0.00001 -0.00001 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 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00041 -0.00041 -0.00035 -0.00045 -0.00045 -0.00039 -0.00037 -0.00037 -0.00031 -0.00007 0.00005 -0.00008 0.00003 0.00000 0.00001 0.00002 0.00003 0.00011 0.00007 0.00000 -0.00005 0.00001 -0.00003 0.00000 -0.00003 -0.00009 -0.00003 -0.00004 0.00002 0.00002 -0.00003 0.00006 0.00000 0.00042 -0.00001 -0.00001 -0.00047 -0.00009 0.00003 0.00002 0.00003 0.00000 -0.00002 0.00003 0.00000 0.00002 0.00000 -0.00003 -0.00001 -0.00004 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00005 0.00002 -0.00004 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00020 -0.00017 -0.00010 -0.00003 0.00003 0.00005 -0.00001 -0.00006 0.00003 -0.00001 -0.00001 0.00003 0.00006 -0.00002 -0.00004 -0.00003 0.00002 -0.00004 -0.00005 0.00001 -0.00002 0.00006 0.00004 -0.00003 0.00003 -0.00003 -0.00003 0.00001 0.00003 0.00013 -0.00005 -0.00017 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00004 0.00004 0.00002 0.00002 0.00005 -0.00008 0.00002 -0.00004 0.00002 0.00009 0.00002 0.00009 -0.00009 -0.00007 -0.00002 0.00004 0.00007 -0.00011 0.00006 -0.00005 0.00000 0.00006 -0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00076 0.00078 0.00081 -0.00072 -0.00073 -0.00054 -0.00055 -0.00050 -0.00051 -0.00188 -0.00193 -0.00189 0.00010 -0.00001 0.00011 0.00000 0.00011 0.00008 0.00007 0.00004 -0.00004 0.00008 -0.00002 -0.00007 0.00005 -0.00005 -0.00005 0.00007 -0.00003 0.00015 0.00005 0.00006 -0.00003 -0.00012 -0.00007 -0.00008 -0.00013 -0.00008 -0.00009 -0.00003 0.00002 0.00001 -0.00010 -0.00015 -0.00017 -0.00009 -0.00014 -0.00016 -0.00003 -0.00008 -0.00009 0.00000 0.00010 0.00003 0.00002 0.00012 0.00005 0.00001 0.00012 0.00005 0.00010 0.00009 0.00011 0.00007 0.00006 0.00008 0.00004 0.00003 0.00005 0.00005 0.00013 0.00015 0.00002 0.00010 0.00011 0.00008 0.00015 0.00017 -0.00026 -0.00029 -0.00014 -0.00028 -0.00031 -0.00015 -0.00021 -0.00023 -0.00008 -0.00007 0.00001 -0.00006 0.00002 0.00003 0.00007 0.00002 0.00006 0.00007 0.00004 -0.00002 -0.00004 0.00000 -0.00001 -0.00003 -0.00005 -0.00005 -0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00003 -0.00001 3.52555 3.06366 3.06615 3.54758 2.81354 2.92125 2.93033 2.90677 2.06019 2.92697 2.90951 2.06190 2.90721 2.06170 2.97167 2.95489 2.95372 2.07841 2.89645 2.09234 2.08885 2.08911 2.08899 2.08668 2.09302 2.08898 2.65246 2.65244 2.67199 2.06827 2.67229 2.06820 2.67448 2.06866 2.67415 2.06868 2.06984 1.90222 1.89506 1.67988 2.09634 1.92085 1.92328 1.97060 1.85623 2.14405 1.86716 2.13993 2.12966 1.85836 2.13360 1.85787 2.13421 2.14327 1.87001 2.12791 1.85611 2.13291 2.14353 1.75850 1.79711 2.02778 1.76809 2.03194 2.03743 1.69342 2.01172 1.94653 1.99841 1.92173 1.88694 1.69789 1.97018 1.97030 1.96396 1.95798 1.89894 1.69548 1.96323 1.98085 1.94724 1.98399 1.88962 1.82543 1.90971 1.90683 1.94043 1.95413 1.92440 2.05481 2.05652 2.17167 2.04730 2.10589 2.12985 2.04714 2.10618 2.12974 2.09702 2.08779 2.09837 2.09712 2.08747 2.09859 2.10609 2.08867 2.08840 1.24896 -1.06333 -3.04914 1.57535 -1.58574 -2.73808 0.38401 -0.38718 2.73491 3.10504 -1.09803 1.01032 0.01162 -2.58379 2.59305 -0.00236 -0.00240 2.60430 -2.59585 0.01085 -0.56884 -2.68671 1.43646 0.52981 -1.58805 2.53511 3.12721 1.00935 -1.15068 -0.01354 -2.60456 2.58201 -0.00900 0.55480 -1.50886 2.61165 -0.54471 -2.60837 1.51214 -3.13674 1.08279 -1.07989 -0.52985 -2.57061 1.55963 0.56569 -1.47507 2.65517 -3.13065 1.11178 -1.04117 0.93296 3.06085 -1.09214 -0.88894 1.23894 -2.91404 -3.13828 -1.01039 1.11980 -0.92601 1.14247 -2.99242 0.91910 2.98758 -1.14732 -3.13519 -1.06671 1.08158 0.88714 2.94044 -1.19994 -0.92737 1.12593 -3.01444 3.13048 -1.09940 1.04341 -1.27823 2.94571 0.78454 3.06193 1.00268 -1.15849 0.91288 -1.14637 2.97564 3.12417 0.00047 0.00349 -3.12021 -3.12464 0.00039 -0.00397 3.12105 0.00207 -3.13940 3.12551 -0.01597 -0.00109 3.14025 -3.12588 0.01546 -0.00696 -3.14136 3.13451 0.00011 0.00645 3.14086 -3.13489 -0.00048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000009 0.005536 0.001347 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.947504e-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 1 1 1 1 2 5 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 2 3 4 13 12 6 7 9 19 7 10 20 11 21 9 10 11 22 12 23 24 25 26 27 28 29 14 15 16 30 17 31 18 32 18 33 34 1.8654 1.6212 1.6225 1.8776 1.4889 1.5458 1.5506 1.5382 1.0902 1.5489 1.5396 1.0911 1.5384 1.091 1.5726 1.5637 1.5631 1.0998 1.5327 1.1072 1.1054 1.1055 1.1055 1.1042 1.1076 1.1054 1.4036 1.4036 1.414 1.0945 1.4141 1.0944 1.4153 1.0947 1.4151 1.0947 1.0953 -DE/DX = 0.0001|-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 2 2 2 3 3 4 1 6 6 7 7 9 5 5 7 7 10 5 5 6 6 11 9 9 9 10 10 11 5 5 5 8 8 12 6 6 6 8 8 24 7 7 7 8 8 26 2 2 2 9 9 28 1 1 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 1 1 1 1 1 2 5 5 5 5 5 6 6 6 6 6 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 15 15 15 16 16 16 17 17 17 18 18 18 3 4 13 4 13 13 12 9 19 9 19 19 10 20 10 20 20 11 21 11 21 21 10 11 22 11 22 22 8 12 23 12 23 23 8 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 14 15 15 16 30 30 17 31 31 18 32 32 18 33 33 17 34 34 108.978 108.5882 96.2555 120.113 110.0548 110.1931 112.9075 106.3578 122.8433 106.9812 122.6094 122.0188 106.4725 122.2476 106.4504 122.2828 122.7993 107.1458 121.9232 106.3463 122.2084 122.8119 100.7523 102.9682 116.1814 101.3057 116.4232 116.7359 97.0236 115.2555 111.5307 114.51 110.1058 108.1121 97.2822 112.8825 112.891 112.5288 112.1818 108.8006 97.1427 112.482 113.4986 111.5676 113.6766 108.2656 104.5843 109.4171 109.2481 111.1835 111.9675 110.2612 117.7294 117.8264 124.4339 117.2982 120.6618 122.0318 117.2889 120.678 122.0261 120.1503 119.6219 120.2278 120.1564 119.6032 120.2403 120.6709 119.6717 119.6562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 3 4 13 2 2 3 3 4 4 1 1 1 9 9 19 19 9 9 19 19 6 6 6 7 7 7 19 19 19 10 10 20 20 5 5 5 7 7 7 20 20 20 5 5 5 6 6 6 21 21 21 10 10 10 11 11 11 22 22 22 9 9 9 11 11 11 22 22 22 9 9 9 10 10 10 22 22 22 5 5 5 8 8 8 23 23 23 1 1 15 15 1 1 14 14 13 13 30 30 13 13 31 31 14 14 32 32 15 15 33 1 1 1 1 1 1 1 1 1 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 2 2 2 13 13 13 13 13 13 12 12 12 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 12 12 12 14 15 14 15 14 15 9 28 29 10 20 10 20 11 21 11 21 8 12 23 8 12 23 8 12 23 11 21 11 21 8 24 25 8 24 25 8 24 25 8 26 27 8 26 27 8 26 27 5 12 23 5 12 23 5 12 23 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 2 28 29 2 28 29 2 28 29 16 30 16 30 17 31 17 31 18 32 18 32 18 33 18 33 17 34 17 34 16 34 16 71.5162 -60.9691 -174.7493 90.3023 -90.8147 -156.8498 22.0332 -22.1547 156.7283 178.0134 -62.8024 57.9953 0.66 -148.0399 148.5646 -0.1353 -0.144 149.2111 -148.7354 0.6196 -32.5902 -153.9416 82.3039 30.3603 -90.9912 145.2543 179.1787 57.8273 -65.9272 -0.7842 -149.233 147.9348 -0.5141 31.7946 -86.447 149.6415 -31.2023 -149.4439 86.6445 -179.7203 62.0381 -61.8734 -30.3523 -147.2761 89.37 32.417 -84.5068 152.1393 -179.3714 63.7048 -59.6491 53.4552 175.368 -62.5767 -50.9336 70.9792 -166.9655 -179.8109 -57.8981 64.1573 -53.0618 65.4538 -171.4593 52.6564 171.172 -65.7411 -179.6351 -61.1195 61.9674 50.8261 168.4672 -68.7596 -53.1357 64.5054 -172.7214 179.3589 -63.0 59.7732 -73.2221 168.793 44.9586 175.4516 57.4667 -66.3677 52.3159 -65.669 170.4965 179.0053 0.0259 0.2031 -178.7764 -179.0303 0.0186 -0.2291 178.8198 0.1147 -179.877 179.0791 -0.9125 -0.0625 179.924 -179.0977 0.8888 -0.3961 -179.9862 179.5956 0.0054 0.369 179.9592 -179.6174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.21299999999985 AuxInfo=1/0/N:18,16,17,14,15,10,11,12,8,13,6,7,9,5,3,4,2,1/E:(2,3)(4,5)(6,7)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,15.1,16.1/rA:34SOO1O1CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5s6;;s5s8;s6s8;s7s8;s2s9;s1;s13;s13;s14;s15;s16s17;s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.685377 0.000000 1.442544 2.504640 0.000000 1.442164 2.507267 2.495217 0.000000 4.913716 3.423610 5.627744 4.988692 0.000000 6.294786 4.713850 6.867226 6.490427 1.539470 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.21299999999985 AuxInfo=1/0/N:18,16,17,14,15,10,11,12,8,13,6,7,9,5,3,4,2,1/E:(2,3)(4,5)(6,7)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,15.1,16.1/rA:34SOO1O1CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5s6;;s5s8;s6s8;s7s8;s2s9;s1;s13;s13;s14;s15;s16s17;s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.865416 0.000000 1.621229 2.841685 0.000000 1.622538 2.835846 2.810783 0.000000 4.771866 3.070510 5.795820 5.027136 0.000000 6.264438 4.517389 7.165351 6.511998 1.545840 0.000000 5.706244 4.220337 6.699705 5.602794 1.550650 1.548897 0.000000 5.410779 3.845503 5.868052 5.775164 2.330337 2.329346 2.325487 0.000000 4.124623 2.390696 4.780066 4.678402 1.538180 2.468796 2.482686 1.572553 0.000000 6.538893 4.784748 7.112735 6.972840 2.471805 1.539631 2.473901 1.563669 2.415676 0.000000 5.704500 4.359322 6.384381 5.622643 2.485517 2.471253 1.538421 1.563061 2.453422 2.417959 0.000000 2.803356 1.488904 3.425216 3.312617 2.593665 3.836632 3.344889 2.611912 1.532744 3.850525 3.070807 0.000000 1.877551 2.787155 2.870755 2.874191 5.492875 6.997092 6.675618 6.629801 5.139573 7.471836 7.015966 4.181184 0.000000 2.819167 3.532781 4.107233 3.148100 5.688813 7.191367 6.788056 7.203105 5.704683 7.927032 7.367635 4.872791 1.403598 0.000000 2.820568 3.539837 3.145706 4.110746 6.304353 7.723233 7.617761 7.270913 5.780966 8.038273 7.898486 4.942962 1.403600 2.483581 0.000000 4.132346 4.718530 5.245402 4.541747 6.680813 8.111315 7.864072 8.343342 6.801978 8.911966 8.575262 6.129156 2.406205 1.413975 2.847469 0.000000 4.133376 4.723620 4.539791 5.248691 7.206922 8.581576 8.583477 8.401177 6.865231 9.009803 9.030913 6.184436 2.406222 2.847347 1.414133 2.459427 0.000000 4.646082 5.206070 5.416649 5.419312 7.368461 8.752613 8.688286 8.878088 7.310749 9.404517 9.328087 6.687084 2.768649 2.452060 2.452120 1.415279 1.415105 0.000000 4.571994 2.978074 5.799272 4.808820 1.090210 2.325121 2.327049 3.391850 2.309280 3.456929 3.468330 3.014179 4.959350 4.951790 5.816959 5.830594 6.574037 6.574757 0.000000 7.063156 5.309012 8.055239 7.298379 2.319505 1.091111 2.322688 3.393491 3.449771 2.319696 3.451891 4.812461 7.591773 7.650882 8.297372 8.436653 9.021125 9.079893 2.719311 0.000000 6.173454 4.856379 7.314985 5.822704 2.320338 2.321802 1.091007 3.389848 3.464395 3.458528 2.318633 4.116234 7.059468 6.967850 8.118038 8.008020 9.017062 8.963186 2.715107 2.713178 0.000000 5.662938 4.263034 5.817840 6.122550 3.370826 3.371282 3.369312 1.099846 2.282280 2.277133 2.280266 2.951621 7.018925 7.755998 7.547401 8.930319 8.751365 9.371810 4.393725 4.398325 4.397346 0.000000 4.326568 2.529957 4.811642 5.206789 2.200453 2.918149 3.393816 2.212671 1.107216 2.647502 3.434403 2.151835 5.091145 5.784636 5.476695 6.747106 6.487342 7.052406 2.738951 3.738305 4.382769 2.665805 0.000000 6.714117 4.904559 7.176717 7.380739 2.974039 2.217174 3.412932 2.234151 2.705505 1.105381 3.427140 4.179394 7.487596 8.033535 7.870954 8.919049 8.773988 9.254126 3.802515 2.749287 4.399775 2.678589 2.459245 0.000000 7.515767 5.814484 8.041349 7.850855 3.411533 2.217379 2.977688 2.229914 3.425766 1.105513 2.709328 4.761455 8.532460 8.971705 9.121517 9.977626 10.110956 10.500299 4.400759 2.748624 3.808387 2.678360 3.714135 1.797686 0.000000 6.772999 5.453540 7.381470 6.630479 3.410794 2.950872 2.211199 2.221605 3.447568 2.689059 1.105454 4.128935 8.119028 8.458979 8.993057 9.662853 10.129043 10.426555 4.399901 3.771841 2.751131 2.679034 4.327368 3.754953 2.507782 0.000000 5.199406 4.164837 5.844975 4.914073 3.020156 3.424357 2.222778 2.246928 2.795514 3.435139 1.104227 2.818666 6.681178 7.043483 7.647001 8.337559 8.848333 9.148804 3.848806 4.405734 2.744499 2.691433 3.857303 4.364198 3.771819 1.790676 0.000000 3.012628 2.130730 3.069924 3.687667 3.539017 4.584209 4.167913 2.865056 2.191559 4.248750 3.534906 1.107577 4.565850 5.480014 5.133893 6.740599 6.465054 7.157084 4.064807 5.611444 5.008108 2.773003 2.542441 4.478351 5.070657 4.466253 3.199707 0.000000 2.965517 2.126957 3.783905 2.885507 2.782283 4.024130 3.107194 2.945368 2.199749 4.242980 2.809490 1.105423 4.473593 4.950674 5.460624 6.287654 6.692641 7.040011 3.163143 4.988466 3.661065 3.371308 3.087510 4.802691 5.032214 3.847279 2.240187 1.815673 0.000000 2.925469 3.588570 4.410459 2.692378 5.395110 6.897418 6.301407 6.986651 5.577408 7.745115 6.922415 4.720381 2.175961 1.094478 3.463836 2.199735 3.941338 3.456606 4.654649 7.356549 6.343386 7.607732 5.859585 7.997959 8.735691 7.982541 6.531536 5.435406 4.562715 0.000000 2.928117 3.600604 2.691376 4.414448 6.483031 7.839565 7.786737 7.108356 5.713035 7.942994 7.880852 4.846380 2.176104 3.463922 1.094441 3.941434 2.199787 3.456552 6.162420 8.495020 8.403448 7.230870 5.315900 7.709299 9.002925 8.946458 7.627895 4.807398 5.487725 4.348808 0.000000 4.993371 5.511245 6.215427 5.140328 7.135623 8.519293 8.230144 8.970353 7.456778 9.462674 9.069301 6.855825 3.404231 2.174354 3.942143 1.094691 3.450382 2.182043 6.200908 8.746373 8.238790 9.640003 7.475403 9.525308 10.501444 10.130220 8.842240 7.560097 6.903914 2.535709 5.036096 0.000000 4.994709 5.518672 5.138869 6.218767 7.990315 9.298771 9.416692 9.065038 7.558341 9.624892 9.820700 6.942842 3.404150 3.942029 2.174299 3.450501 1.094697 2.182026 7.400741 9.723872 9.913663 9.344614 7.056272 9.283368 10.724418 10.906260 9.680790 7.121074 7.547532 5.036008 2.535446 4.353531 0.000000 5.741374 6.244117 6.474366 6.476933 8.251104 9.580880 9.589773 9.841600 8.269380 10.275957 10.305625 7.728469 3.863962 3.441578 3.441536 2.176578 2.176253 1.095314 7.405501 9.823865 9.831084 10.360026 7.962453 10.079013 11.371973 11.396811 10.168303 8.214494 8.092499 4.362868 4.362640 2.508608 2.508387 0.000000 0.7641710 0.1799962 0.1672296 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= 212 212 212 212 212 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 52428 LenC2= 9078 LenP2D= 28697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.11D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 213 213 213 213 213 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1164.86943415255 -1164.87627712539 -0.006842972838 -1165.29798191660 -0.421704791208 -1165.28486931998 0.013112596620 -1165.43201395240 -0.147144632424 -1165.45937912066 -0.027365168257 -1165.46129629384 -0.001917173183 -1165.46166963985 -0.000373346013 -1165.46167712613 -0.000007486279 -1165.46167834542 -0.000001219289 -1165.46180537775 -0.000127032324 -1165.46180564282 -0.000000265069 -1165.46180554017 0.000000102641 -1165.46180583065 -0.000000290472 -1165.46180584223 -0.000000011580 -1165.46180584299 -0.000000000763 -1165.46180584318 -0.000000000189 -1165.46180584317 0.000000000010 -1165.46180584318 -0.000000000014 -1165.46180584 19 1.162493259365e+03 -5.654126928297e+03 1.866519790993e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.50052987e-01 -1.44739928e+00 -8.03904265e-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 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005217717 -0.092429219 -0.051293449 0.018288325 -0.047775916 -0.024964979 0.002399768 0.164525121 -0.098690717 0.005963293 0.005619122 0.192278172 -0.001800657 0.003517858 -0.009969544 -0.001320667 0.003818299 -0.006798420 -0.001069425 0.006530354 -0.006299922 0.002354155 -0.009243320 0.006712043 0.010115275 -0.002386162 -0.002560930 -0.002127645 0.004501408 0.002887027 -0.002925543 -0.004166755 -0.002349249 0.009204293 0.007900741 0.002795031 -0.046372449 -0.035410535 -0.018871616 0.008059088 -0.002524162 0.015702230 0.007545224 0.012171019 -0.010672565 -0.003016643 -0.004682086 0.004578661 -0.003412874 0.001216988 -0.006213335 -0.008391370 -0.006826644 -0.003691458 -0.002242683 -0.006644585 0.008751093 0.004108283 -0.008762806 0.006275564 0.003859345 -0.003538165 0.010081861 -0.002102190 0.004448988 -0.005935880 0.002963431 0.004453744 0.001922451 -0.004322089 -0.002685148 -0.002540276 0.005132092 0.002078719 -0.000921440 0.004313880 -0.000019749 -0.002722747 -0.003721693 0.004190066 0.002525474 0.003022882 0.001528148 0.001026440 0.003330910 0.001945100 -0.000351260 0.000747001 0.001371755 -0.000377729 0.000830447 0.000386303 0.001363088 -0.000895796 -0.002298828 0.002469639 -0.001002939 0.000878431 -0.003244226 -0.002295313 -0.001688085 -0.000899033 0.192278172 0.030410611 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1165.54061871345 -1165.54074538061 -0.000126667158 -1165.54073825524 0.000007125367 -1165.54074646708 -0.000008211834 -1165.54108322441 -0.000336757338 -1165.54108195770 0.000001266709 -1165.54108356301 -0.000001605305 -1165.54108354918 0.000000013825 -1165.54108396180 -0.000000412612 -1165.54108396628 -0.000000004482 -1165.54108396631 -0.000000000035 -1165.54108396661 -0.000000000297 -1165.54108396662 -0.000000000012 -1165.54108397 13 1.160683662536e+03 -5.572272535290e+03 1.827134608026e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74109 1.22730 0.97849 1.00434 1.16199 0.55145 1.79698 1.79645 1.79616 0.21013 0.20898 0.20804 0.68546 0.69308 0.70087 0.55726 0.42088 0.27943 1.13272 0.85901 0.96637 0.96826 0.93477 1.08166 1.28343 0.26561 0.43129 0.49414 1.13288 0.85887 0.98277 1.01521 1.19690 1.00438 1.05521 0.48539 0.37078 0.40786 1.13288 0.85887 0.98240 1.01585 1.20032 1.23051 0.82561 0.49009 0.48996 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AuxInfo=1/0/N:18,16,17,14,15,10,11,12,8,13,6,7,9,5,3,4,2,1/E:(2,3)(4,5)(6,7)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,15.1,16.1/rA:34SOO1O1CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5s6;;s5s8;s6s8;s7s8;s2s9;s1;s13;s13;s14;s15;s16s17;s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000275879 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H16O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.21299999999985 0 1 AuxInfo=1/0/N:18,16,17,14,15,10,11,12,8,13,6,7,9,5,3,4,2,1/E:(2,3)(4,5)(6,7)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,15.1,16.1/rA:34SOO1O1CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5s6;;s5s8;s6s8;s7s8;s2s9;s1;s13;s13;s14;s15;s16s17;s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20759.inp" -scrdir="/scratch/" chk=000275879-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000275879 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 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000257 0.000058 0.099717 0.029662 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.905433e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1418.9131257995 220 508 220 70 70 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 34 34 34 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 0 248.21299999999985 AuxInfo=1/0/N:18,16,17,14,15,10,11,12,8,13,6,7,9,5,3,4,2,1/E:(2,3)(4,5)(6,7)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,15.1,16.1/rA:34SOO1O1CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5s6;;s5s8;s6s8;s7s8;s2s9;s1;s13;s13;s14;s15;s16s17;s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.865417 0.000000 1.621229 2.841686 0.000000 1.622538 2.835846 2.810783 0.000000 4.771866 3.070510 5.795821 5.027136 0.000000 6.264438 4.517389 7.165351 6.511999 1.545840 0.000000 5.706244 4.220336 6.699705 5.602795 1.550649 1.548897 0.000000 5.410779 3.845503 5.868053 5.775164 2.330337 2.329346 2.325487 0.000000 4.124624 2.390696 4.780066 4.678403 1.538180 2.468796 2.482686 1.572554 0.000000 6.538893 4.784748 7.112736 6.972840 2.471805 1.539630 2.473901 1.563670 2.415676 0.000000 5.704500 4.359323 6.384382 5.622644 2.485517 2.471253 1.538420 1.563060 2.453423 2.417960 0.000000 2.803357 1.488904 3.425216 3.312618 2.593665 3.836632 3.344888 2.611912 1.532743 3.850525 3.070808 0.000000 1.877551 2.787155 2.870755 2.874191 5.492875 6.997092 6.675618 6.629801 5.139573 7.471836 7.015966 4.181184 0.000000 2.819166 3.532781 4.107233 3.148099 5.688813 7.191367 6.788055 7.203105 5.704683 7.927031 7.367635 4.872791 1.403598 0.000000 2.820568 3.539837 3.145706 4.110746 6.304353 7.723234 7.617761 7.270914 5.780967 8.038273 7.898486 4.942962 1.403601 2.483581 0.000000 4.132346 4.718531 5.245402 4.541747 6.680813 8.111316 7.864072 8.343342 6.801978 8.911967 8.575262 6.129156 2.406206 1.413976 2.847470 0.000000 4.133376 4.723621 4.539792 5.248691 7.206923 8.581576 8.583477 8.401177 6.865232 9.009803 9.030913 6.184437 2.406223 2.847348 1.414133 2.459428 0.000000 4.646082 5.206070 5.416649 5.419312 7.368461 8.752613 8.688286 8.878088 7.310749 9.404516 9.328087 6.687084 2.768649 2.452059 2.452119 1.415279 1.415104 0.000000 4.571994 2.978073 5.799272 4.808820 1.090210 2.325121 2.327049 3.391850 2.309280 3.456929 3.468330 3.014179 4.959350 4.951790 5.816959 5.830594 6.574037 6.574757 0.000000 7.063157 5.309011 8.055240 7.298379 2.319505 1.091111 2.322688 3.393491 3.449771 2.319696 3.451891 4.812461 7.591773 7.650882 8.297373 8.436653 9.021125 9.079893 2.719312 0.000000 6.173454 4.856379 7.314986 5.822705 2.320337 2.321803 1.091008 3.389848 3.464395 3.458529 2.318633 4.116235 7.059468 6.967850 8.118038 8.008020 9.017062 8.963186 2.715107 2.713178 0.000000 5.662938 4.263034 5.817840 6.122551 3.370827 3.371283 3.369313 1.099846 2.282280 2.277134 2.280267 2.951621 7.018925 7.755998 7.547401 8.930320 8.751366 9.371810 4.393726 4.398326 4.397347 0.000000 4.326568 2.529956 4.811642 5.206789 2.200453 2.918149 3.393816 2.212671 1.107216 2.647502 3.434403 2.151834 5.091144 5.784635 5.476695 6.747106 6.487343 7.052405 2.738951 3.738305 4.382769 2.665805 0.000000 6.714117 4.904559 7.176718 7.380740 2.974039 2.217173 3.412932 2.234151 2.705505 1.105381 3.427140 4.179394 7.487596 8.033534 7.870954 8.919049 8.773989 9.254125 3.802515 2.749286 4.399775 2.678590 2.459245 0.000000 7.515767 5.814483 8.041348 7.850855 3.411533 2.217378 2.977688 2.229913 3.425766 1.105512 2.709328 4.761455 8.532460 8.971704 9.121517 9.977626 10.110956 10.500298 4.400759 2.748624 3.808388 2.678360 3.714134 1.797685 0.000000 6.772999 5.453540 7.381470 6.630480 3.410794 2.950872 2.211200 2.221604 3.447567 2.689059 1.105454 4.128935 8.119028 8.458979 8.993058 9.662854 10.129043 10.426555 4.399901 3.771841 2.751132 2.679034 4.327367 3.754952 2.507782 0.000000 5.199406 4.164837 5.844976 4.914074 3.020156 3.424357 2.222778 2.246928 2.795514 3.435139 1.104227 2.818666 6.681179 7.043483 7.647002 8.337560 8.848333 9.148804 3.848806 4.405734 2.744499 2.691434 3.857303 4.364198 3.771819 1.790676 0.000000 3.012628 2.130730 3.069924 3.687667 3.539017 4.584210 4.167913 2.865056 2.191560 4.248751 3.534906 1.107577 4.565850 5.480014 5.133893 6.740600 6.465055 7.157083 4.064807 5.611444 5.008109 2.773004 2.542441 4.478352 5.070657 4.466254 3.199708 0.000000 2.965517 2.126957 3.783906 2.885507 2.782282 4.024130 3.107194 2.945368 2.199749 4.242980 2.809491 1.105423 4.473593 4.950674 5.460624 6.287655 6.692641 7.040011 3.163143 4.988466 3.661065 3.371309 3.087509 4.802691 5.032214 3.847279 2.240187 1.815673 0.000000 2.925469 3.588570 4.410460 2.692378 5.395110 6.897419 6.301407 6.986651 5.577408 7.745115 6.922415 4.720382 2.175961 1.094478 3.463837 2.199735 3.941339 3.456606 4.654649 7.356550 6.343386 7.607733 5.859585 7.997959 8.735691 7.982541 6.531536 5.435406 4.562715 0.000000 2.928117 3.600604 2.691376 4.414447 6.483031 7.839565 7.786737 7.108357 5.713035 7.942993 7.880852 4.846380 2.176103 3.463922 1.094441 3.941434 2.199787 3.456551 6.162420 8.495020 8.403448 7.230870 5.315900 7.709299 9.002925 8.946458 7.627896 4.807397 5.487725 4.348808 0.000000 4.993371 5.511245 6.215428 5.140329 7.135623 8.519293 8.230144 8.970354 7.456778 9.462674 9.069302 6.855826 3.404232 2.174355 3.942143 1.094691 3.450382 2.182043 6.200908 8.746373 8.238790 9.640004 7.475403 9.525308 10.501444 10.130221 8.842241 7.560097 6.903914 2.535709 5.036096 0.000000 4.994710 5.518672 5.138869 6.218767 7.990315 9.298772 9.416692 9.065039 7.558341 9.624892 9.820701 6.942843 3.404150 3.942029 2.174299 3.450502 1.094697 2.182025 7.400742 9.723872 9.913663 9.344614 7.056272 9.283369 10.724417 10.906260 9.680791 7.121074 7.547532 5.036009 2.535446 4.353531 0.000000 5.741374 6.244118 6.474366 6.476933 8.251105 9.580880 9.589773 9.841601 8.269380 10.275958 10.305626 7.728470 3.863962 3.441578 3.441535 2.176578 2.176253 1.095314 7.405502 9.823866 9.831084 10.360027 7.962454 10.079013 11.371973 11.396811 10.168304 8.214494 8.092499 4.362868 4.362640 2.508609 2.508387 0.000000 C14H16O3S 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 0 248.21299999999985 AuxInfo=1/0/N:18,16,17,14,15,10,11,12,8,13,6,7,9,5,3,4,2,1/E:(2,3)(4,5)(6,7)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,15.1,16.1/rA:34SOO1O1CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5s6;;s5s8;s6s8;s7s8;s2s9;s1;s13;s13;s14;s15;s16s17;s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7641709 0.1799962 0.1672296 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= 10440 NPrTT= 52428 LenC2= 9078 LenP2D= 28697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.11D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 213 213 213 213 213 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1164.89920504117 -1164.58354401788 0.315661023283 -1164.91161424459 -0.328070226704 -1164.29826733346 0.613346911128 -1165.52512058745 -1.226853253991 -1165.52765171949 -0.002531132038 -1165.53803439106 -0.010382671573 -1165.54039584807 -0.002361457011 -1165.54091298086 -0.000517132791 -1165.54095549292 -0.000042512057 -1165.54095995020 -0.000004457284 -1165.54109183976 -0.000131889561 -1165.54109185191 -0.000000012142 -1165.54109178520 0.000000066705 -1165.54109217581 -0.000000390608 -1165.54109222808 -0.000000052272 -1165.54109222877 -0.000000000692 -1165.54109222887 -0.000000000097 -1165.54109222893 -0.000000000056 -1165.54109222890 0.000000000023 -1165.54109223 20 1.160683592430e+03 -5.572272241028e+03 1.827134430571e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907172. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 3.36D+02 7.11D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 2.84D+02 4.54D+00. 102 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 9.21D-01 1.55D-01. 102 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 4.32D-04 2.56D-03. 72 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 7.40D-08 3.39D-05. 8 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 6.96D-12 3.00D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 2.29D-15 4.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 491 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.664 22.476 158.227 7.410 -6.909 158.569 333.278 30.878 321.249 24.755 -22.972 374.411 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2277.700S 2018-03-19T22:48:33.000+01:00 -88.30803 -18.79828 -18.77736 -18.77713 -9.97162 -9.94759 -9.94485 -9.94478 -9.93939 -9.93927 -9.93886 -9.90977 -9.90900 -9.90125 -9.90105 -9.89889 -9.89578 -9.89504 -7.89887 -5.91855 -5.91731 -5.91605 -0.99264 -0.91261 -0.89099 -0.83424 -0.81559 -0.72865 -0.71112 -0.69450 -0.67103 -0.63978 -0.63775 -0.58174 -0.57789 -0.55394 -0.50767 -0.49893 -0.48372 -0.48224 -0.47174 -0.46281 -0.44565 -0.44145 -0.42217 -0.41813 -0.40990 -0.40457 -0.40155 -0.38604 -0.36871 -0.35998 -0.35220 -0.33805 -0.33781 -0.32529 -0.31845 -0.31580 -0.31008 -0.28726 -0.28243 -0.26552 -0.26202 -0.26078 -0.25534 -0.25163 -0.25076 -0.23409 -0.23130 -0.22999 -0.11429 -0.08536 -0.06923 -0.03443 -0.00054 0.01527 0.06243 0.07122 0.08963 0.09452 0.09783 0.10294 0.10767 0.11049 0.11452 0.12147 0.12383 0.12979 0.13139 0.13700 0.13893 0.14192 0.15611 0.16682 0.16931 0.18152 0.19354 0.19521 0.19681 0.20027 0.21434 0.22803 0.23528 0.23846 0.24865 0.24979 0.25398 0.26877 0.27383 0.28063 0.29896 0.30329 0.30836 0.31161 0.31173 0.32586 0.33031 0.33246 0.33732 0.34495 0.35239 0.36355 0.36434 0.37184 0.38041 0.38179 0.38579 0.39595 0.40115 0.40462 0.42408 0.42896 0.44410 0.45109 0.45521 0.45816 0.46175 0.46715 0.47565 0.48495 0.48694 0.50619 0.53315 0.54341 0.56455 0.56564 0.57559 0.59096 0.59173 0.62134 0.62889 0.63685 0.64110 0.68272 0.68865 0.69915 0.72080 0.72365 0.76448 0.77019 0.77873 0.79632 0.83975 0.85005 0.88521 0.88777 0.89734 0.91613 0.92304 0.93984 0.95482 0.97100 0.97690 0.99972 1.01358 1.02028 1.02808 1.04323 1.09507 1.10919 1.12771 1.13733 1.14222 1.16790 1.19828 1.21197 1.22753 1.24422 1.26522 1.28251 1.28521 1.34300 1.36292 1.39927 1.43754 1.45151 1.48435 1.69388 5.04941 5.11001 5.16852 7.33635 22.25297 22.44775 22.49677 22.52343 22.54118 22.58707 22.59642 22.60423 22.63243 22.63776 22.65815 22.66813 22.67160 22.74019 41.41452 41.41768 41.49451 191.57497 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 S O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.981619 -0.417249 -0.510244 -0.513842 -0.277466 -0.232863 -0.227034 -0.257362 -0.040131 -0.461989 -0.479400 -0.337497 -0.012254 -0.250406 -0.247793 -0.199300 -0.198950 -0.214022 0.271071 0.251960 0.253542 0.250952 0.241674 0.215639 0.214150 0.211076 0.220428 0.226989 0.239891 0.285270 0.285856 0.243955 0.244189 0.239543 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O C C C C C C C C C C C C C C 0.981619 -0.417249 -0.510244 -0.513842 -0.006395 0.019097 0.026508 -0.006410 0.201543 -0.032200 -0.047896 0.129383 -0.012254 0.034864 0.038063 0.044655 0.045238 0.025522 0.00000 -2.28812501e-01 -1.72069714e+00 -3.93477344e-01 2.22663798e+02 2.24764903e+01 1.58227106e+02 7.41034429e+00 -6.90895901e+00 1.58569140e+02 -3.1709 -0.0022 -0.0020 -0.0011 5.6110 10.9795 17.0987 29.6999 36.4303 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3974 27.8259 35.2954 41.8944 76.4411 102.1125 141.0552 157.6681 184.8168 216.4189 246.4041 254.5790 309.4565 359.7608 362.3597 404.6331 421.4393 442.2182 459.3844 481.3738 537.3995 572.7459 602.4053 632.1164 662.5213 671.6281 687.9932 760.5055 782.3187 795.5054 797.8680 830.4769 850.8072 864.0374 885.6339 895.9352 902.1119 915.4012 931.0342 935.5441 936.5387 953.8353 972.8976 978.2962 985.0858 986.7837 1005.6817 1009.0972 1024.4546 1032.4930 1044.4409 1051.8253 1058.9918 1078.9357 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