Gaussian 09 GINC-KIMIK2069 CBGUSER 000285404 EM64L-G09RevD.01 27-Apr-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 348.2938999999997 0 1 AuxInfo=1/0/N:13,12,26,19,17,18,14,15,21,22,23,24,8,20,11,25,9,10,16,7,6,4,5,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:46SO1O1NNNNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4;s6s8;s2s5s9;s5;s4;s8;s11;s11;s3s6s7;s14;s15;s17s18;s7;s20;s20;s21;s22;s1s23s24;s1;s12;s12;s12;s13;s13;s13;s6;s14;s15;s17;s18;s19;s7;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4024.inp" -scrdir="/scratch/" chk=000285404.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 000285404 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 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 11 11 12 12 12 13 13 13 14 14 15 15 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 26 26 26 25 26 10 16 5 8 12 10 11 9 16 33 16 20 39 9 13 10 14 15 27 28 29 30 31 32 17 34 18 35 19 36 19 37 38 21 22 23 40 24 41 25 42 25 43 44 45 46 1.8461 1.8948 1.2533 1.2787 1.4354 1.4255 1.4894 1.4191 1.4273 1.4056 1.4084 1.0288 1.408 1.4207 1.0224 1.385 1.5005 1.4619 1.4183 1.4191 1.1005 1.1004 1.1075 1.1031 1.103 1.1035 1.4102 1.0924 1.411 1.0948 1.4149 1.0954 1.414 1.0957 1.0952 1.4223 1.4223 1.4088 1.0979 1.4105 1.0909 1.4147 1.0946 1.4142 1.0955 1.1006 1.1007 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 25 5 5 8 4 4 10 9 9 16 16 16 20 4 4 9 6 6 8 2 2 5 5 5 14 4 4 4 27 27 28 8 8 8 30 30 31 11 11 17 11 11 18 3 3 6 14 14 19 15 15 19 17 17 18 7 7 21 20 20 23 20 20 24 21 21 25 22 22 25 1 1 23 1 1 1 44 44 45 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 26 8 12 12 10 11 11 16 33 33 20 39 39 9 13 13 8 10 10 5 9 9 14 15 15 27 28 29 28 29 29 30 31 32 31 32 32 17 34 34 18 35 35 6 7 7 19 36 36 19 37 37 18 38 38 21 22 22 23 40 40 24 41 41 25 42 42 25 43 43 23 24 24 44 45 46 45 46 46 99.5686 106.8485 114.53 118.9102 109.6758 120.7958 126.7778 125.1268 111.968 119.5848 127.9022 116.9747 115.1074 108.7276 120.1343 131.1158 133.3637 116.7976 109.6187 127.1627 127.627 105.0847 118.955 120.7068 120.3324 108.4045 109.6541 111.4518 108.6406 109.3744 109.2659 109.714 111.2914 111.5509 108.1784 105.9207 109.9904 119.3122 119.5711 121.1031 119.5988 119.6528 120.7118 123.4219 124.8515 111.7223 120.8091 119.1711 120.0186 120.4877 119.3873 120.1175 119.4441 120.288 120.2662 117.1797 123.4537 119.3646 120.5595 119.9855 119.4548 119.4385 119.465 121.096 120.19 120.1503 119.6588 121.2471 119.3807 119.37 120.0557 120.719 119.1955 110.0367 109.9159 106.3032 110.4364 110.116 109.9509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 25 25 25 8 8 12 12 5 5 12 12 5 5 5 8 8 8 4 4 11 11 4 4 10 10 16 16 33 33 9 9 33 33 20 20 39 39 16 16 39 39 4 4 13 13 4 4 4 9 9 9 6 6 8 8 5 5 15 15 5 5 14 14 11 11 34 34 11 11 35 35 14 14 36 36 15 15 37 37 7 7 22 22 7 7 21 21 20 20 40 40 20 20 41 41 21 21 42 42 22 22 43 43 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 26 26 26 5 5 5 5 8 8 8 8 12 12 12 12 12 12 10 10 10 10 11 11 11 11 9 9 9 9 16 16 16 16 16 16 16 16 20 20 20 20 9 9 9 9 13 13 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 23 24 44 45 46 10 11 10 11 9 13 9 13 27 28 29 27 28 29 2 9 2 9 14 15 14 15 8 10 8 10 3 7 3 7 3 6 3 6 21 22 21 22 6 10 6 10 30 31 32 30 31 32 2 5 2 5 17 34 17 34 18 35 18 35 19 36 19 36 19 37 19 37 18 38 18 38 17 38 17 38 23 40 23 40 24 41 24 41 25 42 25 42 25 43 25 43 1 24 1 24 1 23 1 23 -100.2407 81.7623 62.2387 -59.5937 -178.5467 1.887 164.3138 135.79 -61.7832 -0.7953 -179.261 -132.3087 49.2257 175.9964 57.5368 -63.5797 -55.9801 -174.4397 64.4438 173.9891 -2.1624 12.882 -163.2694 159.3771 -21.4989 -41.4128 137.7112 -38.6968 147.3535 162.1256 -11.8242 0.9848 -179.7376 158.7079 -22.0146 -6.1215 174.6133 172.3552 -6.91 179.6656 -0.8463 1.1648 -179.347 -174.8173 -0.5495 3.4212 177.689 136.7465 17.0556 -106.2012 -41.3245 -161.0154 75.7277 0.8803 177.0078 -174.4536 1.6739 179.4821 0.8066 0.3547 -178.3207 179.6678 -2.5177 -1.2203 176.5942 0.7724 -179.6205 179.4269 -0.966 0.9707 179.9737 -176.8201 2.1829 -1.0212 179.4541 179.3751 -0.1496 0.1389 179.6637 -178.8568 0.668 179.8184 -0.0312 0.3084 -179.5412 -179.2714 0.503 0.2062 179.9806 -0.3072 -179.9727 179.5431 -0.1224 -0.7332 178.7186 179.4961 -1.0521 -178.2364 -0.2089 1.4307 179.4582 178.7492 0.7351 -0.7027 -178.7167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 102080 LenC2= 14731 LenP2D= 45003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.77D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00177 0.00255 0.00409 0.00497 0.00708 0.01192 0.01302 0.01421 0.01466 0.01510 0.01601 0.01642 0.01682 0.01698 0.01742 0.01767 0.01809 0.01833 0.01871 0.01883 0.01894 0.01898 0.01902 0.01913 0.01916 0.01921 0.01926 0.01929 0.01951 0.02024 0.02044 0.02107 0.02718 0.03066 0.03660 0.05586 0.07102 0.07286 0.07558 0.07740 0.09871 0.10297 0.15193 0.15728 0.15827 0.15888 0.15987 0.15997 0.15997 0.15999 0.16000 0.16000 0.16005 0.16008 0.16024 0.16027 0.16044 0.16087 0.16173 0.16252 0.16284 0.16584 0.18935 0.19910 0.21968 0.21997 0.22024 0.22461 0.22660 0.22910 0.23080 0.23245 0.23430 0.23751 0.24059 0.24489 0.24938 0.25008 0.25029 0.25225 0.25555 0.26663 0.28086 0.32413 0.32879 0.33169 0.33283 0.33378 0.33502 0.33601 0.33629 0.33645 0.33692 0.33905 0.33971 0.34166 0.34178 0.34193 0.34224 0.34244 0.34305 0.34336 0.34548 0.35902 0.37360 0.37697 0.38774 0.39592 0.39663 0.39824 0.40338 0.41180 0.42015 0.42532 0.42753 0.42822 0.43030 0.43300 0.43450 0.43627 0.43700 0.43900 0.43931 0.44060 0.44218 0.45052 0.46394 0.54715 0.66339 0.75929 0.88921 RFO step: Lambda=-2.38158435D-08. 1 2 3 0.00137033 0.00000178 0.00000000 0.00000089 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 3.48869 3.58064 2.41118 2.39624 2.71091 2.70221 2.80899 2.67153 2.70020 2.65708 2.63593 1.95009 2.65829 2.68387 1.93208 2.62372 2.83637 2.77620 2.67955 2.68077 2.07914 2.07924 2.09419 2.07847 2.08925 2.09323 2.66572 2.06452 2.66638 2.06884 2.67333 2.06999 2.67226 2.07040 2.06953 2.68850 2.68702 2.66195 2.07494 2.66526 2.06139 2.67346 2.06863 2.67237 2.07000 2.07980 2.07996 2.08194 1.73782 1.87248 2.00524 2.07571 1.90925 2.11120 2.20782 2.26946 1.91448 2.09773 2.23198 2.04797 2.00316 1.89140 2.06698 2.32462 2.40554 1.97002 1.90685 2.22784 2.21175 1.84246 2.07670 2.10465 2.10171 1.88800 1.91295 1.95071 1.89488 1.91145 1.90503 1.90131 1.93518 1.94962 1.90878 1.88533 1.88267 2.08196 2.08718 2.11381 2.08643 2.08866 2.10745 2.16591 2.16408 1.95319 2.10765 2.08064 2.09488 2.10280 2.08389 2.09634 2.08552 2.09908 2.09855 2.04358 2.15680 2.08279 2.10452 2.09428 2.08438 2.08484 2.08429 2.11400 2.09761 2.09694 2.08863 2.11654 2.08339 2.08320 2.09622 2.10641 2.08001 1.92049 1.91844 1.85537 1.92728 1.92184 1.91919 -1.73592 1.44130 1.08874 -1.03740 -3.11379 0.06086 2.87408 2.41109 -1.05887 -0.06438 3.05944 -2.37702 0.74680 3.02797 0.96481 -1.14955 -1.00195 -3.06512 1.10372 3.05910 -0.03364 0.26870 -2.82404 2.76666 -0.39221 -0.76303 2.36129 0.02561 -3.06742 3.10704 0.01401 0.04297 -3.09870 -3.03308 0.10844 0.04417 -3.09735 -3.08406 0.05761 3.14126 -0.00446 -0.01341 3.12406 -3.04986 0.04434 0.11316 -3.07582 2.93345 0.83205 -1.26845 -0.23127 -2.33267 1.85001 0.00703 3.10036 -3.10004 -0.00671 3.13199 0.01327 0.00764 -3.11108 3.13623 -0.04357 -0.02288 3.08050 0.01300 -3.13460 3.13136 -0.01624 0.01768 3.14063 -3.08528 0.03766 -0.01816 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-0.00007 -0.00014 -0.00005 -0.00004 0.00006 0.00007 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00008 -0.00005 -0.00001 -0.00004 0.00002 0.00004 -0.00001 0.00000 -0.00002 0.00001 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 -0.00013 -0.00002 0.00006 0.00004 0.00005 0.00001 0.00013 0.00005 0.00001 -0.00004 0.00003 -0.00007 0.00003 0.00000 0.00010 -0.00010 -0.00005 0.00002 0.00002 0.00003 -0.00001 -0.00003 0.00004 -0.00005 0.00001 -0.00001 0.00005 0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00004 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00005 0.00005 -0.00003 -0.00002 0.00004 -0.00003 0.00000 0.00003 -0.00002 0.00013 -0.00011 -0.00001 0.00011 -0.00010 -0.00009 0.00006 0.00004 0.00006 -0.00005 0.00004 -0.00002 0.00004 -0.00006 -0.00317 -0.00338 0.00060 0.00062 0.00070 -0.00015 0.00042 -0.00005 0.00052 0.00022 0.00019 0.00010 0.00008 0.00020 0.00020 0.00016 0.00028 0.00029 0.00025 -0.00010 0.00003 -0.00068 -0.00055 -0.00039 -0.00043 0.00026 0.00022 -0.00101 -0.00072 -0.00056 -0.00027 0.00120 0.00115 0.00071 0.00065 0.00089 0.00095 0.00122 0.00128 -0.00004 0.00000 -0.00036 -0.00032 0.00008 -0.00020 0.00011 -0.00017 0.00016 0.00011 0.00010 0.00012 0.00007 0.00006 0.00002 -0.00010 0.00023 0.00011 -0.00007 -0.00002 -0.00002 0.00002 0.00002 0.00012 -0.00002 0.00008 0.00004 0.00002 0.00000 -0.00002 0.00004 0.00004 -0.00006 -0.00006 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00015 0.00002 0.00010 -0.00002 -0.00009 -0.00016 -0.00005 -0.00012 -0.00009 -0.00021 0.00003 -0.00009 -0.00003 -0.00019 0.00004 -0.00012 -0.00020 0.00001 -0.00008 0.00014 0.00026 0.00005 0.00042 0.00021 3.48876 3.58063 2.41115 2.39625 2.71092 2.70222 2.80896 2.67145 2.70015 2.65707 2.63589 1.95011 2.65833 2.68387 1.93208 2.62370 2.83638 2.77625 2.67954 2.68078 2.07915 2.07924 2.09420 2.07849 2.08924 2.09324 2.66573 2.06453 2.66638 2.06884 2.67333 2.06999 2.67227 2.07040 2.06953 2.68849 2.68704 2.66196 2.07494 2.66523 2.06139 2.67345 2.06863 2.67239 2.07001 2.07980 2.07997 2.08196 1.73769 1.87246 2.00530 2.07575 1.90931 2.11121 2.20795 2.26951 1.91449 2.09770 2.23202 2.04790 2.00319 1.89140 2.06708 2.32452 2.40549 1.97005 1.90687 2.22788 2.21174 1.84243 2.07674 2.10460 2.10171 1.88799 1.91300 1.95072 1.89486 1.91142 1.90502 1.90130 1.93520 1.94962 1.90881 1.88529 1.88266 2.08196 2.08718 2.11381 2.08643 2.08864 2.10748 2.16591 2.16407 1.95320 2.10764 2.08066 2.09487 2.10279 2.08391 2.09634 2.08554 2.09906 2.09855 2.04358 2.15675 2.08284 2.10449 2.09427 2.08442 2.08481 2.08428 2.11403 2.09759 2.09707 2.08851 2.11652 2.08350 2.08310 2.09613 2.10647 2.08005 1.92055 1.91839 1.85541 1.92726 1.92188 1.91913 -1.73909 1.43791 1.08935 -1.03678 -3.11309 0.06071 2.87451 2.41104 -1.05835 -0.06417 3.05963 -2.37692 0.74688 3.02816 0.96501 -1.14939 -1.00167 -3.06483 1.10396 3.05900 -0.03361 0.26802 -2.82459 2.76627 -0.39264 -0.76277 2.36151 0.02460 -3.06814 3.10648 0.01373 0.04418 -3.09755 -3.03236 0.10909 0.04506 -3.09639 -3.08284 0.05889 3.14122 -0.00446 -0.01377 3.12374 -3.04978 0.04414 0.11327 -3.07599 2.93361 0.83216 -1.26835 -0.23115 -2.33260 1.85008 0.00705 3.10026 -3.09981 -0.00660 3.13192 0.01325 0.00762 -3.11106 3.13625 -0.04345 -0.02290 3.08058 0.01304 -3.13458 3.13136 -0.01626 0.01772 3.14066 -3.08534 0.03760 -0.01819 3.13264 3.12949 -0.00287 0.00261 3.13497 -3.12020 0.01217 -3.13853 0.00185 0.00697 -3.13584 -3.13909 -0.00917 -0.00167 3.12825 -0.00303 -3.14111 3.13977 0.00169 -0.00764 3.12196 -3.13735 -0.00775 -3.11287 -0.00615 0.02523 3.13195 3.11807 0.01157 -0.01153 -3.11803 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.007697 0.001370 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.172568e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 11 11 12 12 12 13 13 13 14 14 15 15 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 26 26 26 25 26 10 16 5 8 12 10 11 9 16 33 16 20 39 9 13 10 14 15 27 28 29 30 31 32 17 34 18 35 19 36 19 37 38 21 22 23 40 24 41 25 42 25 43 44 45 46 1.8461 1.8948 1.2759 1.268 1.4346 1.4299 1.4865 1.4137 1.4289 1.4061 1.3949 1.0319 1.4067 1.4202 1.0224 1.3884 1.5009 1.4691 1.418 1.4186 1.1002 1.1003 1.1082 1.0999 1.1056 1.1077 1.4106 1.0925 1.411 1.0948 1.4147 1.0954 1.4141 1.0956 1.0951 1.4227 1.4219 1.4086 1.098 1.4104 1.0908 1.4147 1.0947 1.4142 1.0954 1.1006 1.1007 1.1017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 25 5 5 8 4 4 10 9 9 16 16 16 20 4 4 9 6 6 8 2 2 5 5 5 14 4 4 4 27 27 28 8 8 8 30 30 31 11 11 17 11 11 18 3 3 6 14 14 19 15 15 19 17 17 18 7 7 21 20 20 23 20 20 24 21 21 25 22 22 25 1 1 23 1 1 1 44 44 45 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 26 8 12 12 10 11 11 16 33 33 20 39 39 9 13 13 8 10 10 5 9 9 14 15 15 27 28 29 28 29 29 30 31 32 31 32 32 17 34 34 18 35 35 6 7 7 19 36 36 19 37 37 18 38 38 21 22 22 23 40 40 24 41 41 25 42 42 25 43 43 23 24 24 44 45 46 45 46 46 99.5697 107.2851 114.8916 118.9292 109.3922 120.9631 126.4989 130.0305 109.6917 120.1913 127.8832 117.3402 114.7726 108.3694 118.4293 133.1909 137.8272 112.8741 109.2545 127.6459 126.7238 105.5652 118.9861 120.5876 120.4188 108.1744 109.6041 111.7672 108.5688 109.518 109.1501 108.937 110.8776 111.7048 109.3649 108.0215 107.8688 119.2877 119.5867 121.1124 119.5435 119.6716 120.7482 124.0976 123.9927 111.9097 120.7594 119.2117 120.028 120.4817 119.3982 120.1114 119.4916 120.2684 120.2378 117.0886 123.5758 119.3352 120.5802 119.9937 119.4261 119.4524 119.4208 121.1234 120.1845 120.1458 119.6694 121.2685 119.3697 119.3584 120.1045 120.6886 119.1758 110.036 109.9185 106.305 110.425 110.1136 109.9616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 25 25 25 8 8 12 12 5 5 12 12 5 5 5 8 8 8 4 4 11 11 4 4 10 10 16 16 33 33 9 9 33 33 20 20 39 39 16 16 39 39 4 4 13 13 4 4 4 9 9 9 6 6 8 8 5 5 15 15 5 5 14 14 11 11 34 34 11 11 35 35 14 14 36 36 15 15 37 37 7 7 22 22 7 7 21 21 20 20 40 40 20 20 41 41 21 21 42 42 22 22 43 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 25 25 26 26 26 5 5 5 5 8 8 8 8 12 12 12 12 12 12 10 10 10 10 11 11 11 11 9 9 9 9 16 16 16 16 16 16 16 16 20 20 20 20 9 9 9 9 13 13 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 23 24 44 45 46 10 11 10 11 9 13 9 13 27 28 29 27 28 29 2 9 2 9 14 15 14 15 8 10 8 10 3 7 3 7 3 6 3 6 21 22 21 22 6 10 6 10 30 31 32 30 31 32 2 5 2 5 17 34 17 34 18 35 18 35 19 36 19 36 19 37 19 37 18 38 18 38 17 38 17 38 23 40 23 40 24 41 24 41 25 42 25 42 25 43 25 43 1 24 1 24 1 23 1 -99.4609 82.5803 62.3805 -59.4389 -178.4071 3.487 164.6728 138.1454 -60.6688 -3.689 175.2931 -136.1934 42.7887 173.4897 55.2793 -65.8643 -57.4077 -175.6182 63.2383 175.2735 -1.9274 15.3952 -161.8056 158.5179 -22.4718 -43.7183 135.292 1.4675 -175.7501 178.0202 0.8026 2.4621 -177.5424 -173.7824 6.2131 2.5307 -177.4648 -176.7039 3.3006 179.9807 -0.2558 -0.7681 178.9954 -174.7442 2.5404 6.4836 -176.2318 168.0742 47.673 -72.6769 -13.2508 -133.6521 105.998 0.4027 177.6375 -177.619 -0.3842 179.4498 0.7604 0.4378 -178.2517 179.6929 -2.4962 -1.311 176.4999 0.7448 -179.5996 179.4137 -0.9308 1.0132 179.9446 -176.7736 2.1578 -1.0407 179.4883 179.3065 -0.1645 0.1508 179.622 -178.773 0.6981 -179.8327 0.1047 0.3933 -179.6693 -179.8516 -0.5162 -0.0931 179.2422 -0.1687 -179.9604 179.8936 0.1019 -0.436 178.8862 -179.7597 -0.4375 -178.3427 -0.3532 1.45 179.4395 178.6378 0.6603 -0.6845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.2938999999997 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2.128750 2.712135 5.715668 7.864209 3.420593 4.321724 4.038280 2.785917 1.100366 4.086896 3.901396 2.624923 6.514315 4.653687 3.651943 4.557130 9.033566 10.278803 9.182766 11.490114 10.525432 11.610542 13.754883 1.787751 0.000000 11.946808 4.737154 5.013667 2.156692 2.787814 4.899873 6.808682 2.860874 3.652750 3.668294 3.496048 1.107478 3.468339 4.382809 3.975233 5.435424 5.443879 5.117197 5.759827 7.843895 9.149592 7.840259 10.273708 9.131265 10.274420 12.470758 1.801742 1.800414 0.000000 9.267609 5.252311 2.826141 3.340948 4.372198 3.189069 4.309107 2.141244 2.878614 4.199127 5.634720 4.125847 1.103105 6.806204 5.981372 3.182171 8.049310 7.374033 8.306765 5.208228 6.425752 5.308545 7.501833 6.576611 7.574995 9.259705 3.800951 5.067723 4.537543 0.000000 10.799926 5.657549 4.051826 2.645788 4.024336 4.346807 5.866204 2.161004 3.475421 4.434725 5.073640 2.894376 1.102999 6.384593 5.132843 4.577775 7.497991 6.474451 7.546479 6.801917 8.084844 6.776756 9.156370 8.032719 9.141262 10.817332 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-1.6932 -6.1507 16.5179 6.2971 379.0135 22.7312 -34.3168 90.4024 135.7909 -52.3880 31.8972 15.6098 -10.8768 -10.5322 -23656.2476 -1083.2390 -1304.2968 -961.8143 944.5998 57.4988 -300.5997 1238.3668 -306.6866 -4220.4706 -4300.7012 -401.2870 205.6519 360.4714 39.2722 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.2938999999997 AuxInfo=1/0/N:13,12,26,19,17,18,14,15,21,22,23,24,8,20,11,25,9,10,16,7,6,4,5,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:46SO1O1NNNNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4;s6s8;s2s5s9;s5;s4;s8;s11;s11;s3s6s7;s14;s15;s17s18;s7;s20;s20;s21;s22;s1s23s24;s1;s12;s12;s12;s13;s13;s13;s6;s14;s15;s17;s18;s19;s7;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.780719 0.000000 7.068221 5.096520 0.000000 11.688331 3.563995 4.699218 0.000000 11.917743 2.414556 5.232524 1.434551 0.000000 8.367079 2.791975 2.353023 3.685789 3.576954 0.000000 6.107682 4.716057 2.362473 5.925256 5.895879 2.321391 0.000000 10.297901 3.560657 3.280069 1.429950 2.306883 2.607367 4.678022 0.000000 9.641237 2.455197 3.010580 2.285562 2.295964 1.406068 3.694040 1.388414 0.000000 10.745977 1.275939 4.429747 2.324497 1.413715 2.396069 4.655767 2.330493 1.469099 0.000000 13.212588 3.059728 6.608525 2.491755 1.428886 4.870281 7.159477 3.650232 3.670820 2.538380 0.000000 12.703510 4.737049 5.679351 1.486455 2.462224 4.915915 7.085997 2.512108 3.548694 3.560030 3.084597 0.000000 10.019525 5.014984 3.029442 2.518164 3.719013 3.462948 5.031486 1.500941 2.652004 3.815868 4.975076 3.018990 0.000000 13.753902 3.064885 7.478848 3.746595 2.452752 5.467140 7.650593 4.754947 4.471913 3.087999 1.417955 4.238138 6.160658 0.000000 14.064944 4.326285 7.312661 2.928040 2.473273 5.853280 8.131394 4.243157 4.586774 3.702083 1.418604 3.262808 5.333763 2.461700 0.000000 7.103918 4.166107 1.268033 4.650016 4.826436 1.394875 1.406707 3.335098 2.538835 3.757380 6.163105 5.782531 3.631255 6.842546 7.040671 0.000000 15.070220 4.333693 8.829147 4.911704 3.740854 6.825523 8.983029 6.040412 5.834216 4.455917 2.440800 5.234413 7.398408 1.410641 2.826322 8.199553 0.000000 15.359605 5.301724 8.694384 4.324868 3.756793 7.141911 9.399430 5.651221 5.926272 4.903406 2.444848 4.481849 6.731090 2.832419 1.410990 8.369916 2.443483 0.000000 15.836945 5.313326 9.379363 5.152705 4.256734 7.569198 9.787471 6.424118 6.459314 5.215898 2.827929 5.340720 7.651824 2.456095 2.452517 8.889689 1.414664 1.414101 0.000000 4.689557 6.125303 2.988951 7.188102 7.269090 3.696736 1.420245 5.867368 5.023649 6.061736 8.549352 8.301558 5.964864 9.068603 9.474142 2.539591 10.396989 10.756645 11.182689 0.000000 4.149386 6.786843 4.389892 8.349782 8.259859 4.714622 2.425150 7.093837 6.107150 6.956046 9.468151 9.497772 7.319804 9.826771 10.469916 3.774330 11.114954 11.690699 11.992794 1.422691 0.000000 4.164002 7.099565 2.905837 7.544154 7.878240 4.434534 2.504518 6.143699 5.586848 6.820736 9.214727 8.557018 5.890265 9.898409 10.013317 3.071319 11.243512 11.350101 11.919897 1.421910 2.455204 0.000000 2.833678 8.192130 5.385898 9.625192 9.613812 6.047017 3.728072 8.321637 7.419684 8.333455 10.840805 10.743176 8.394393 11.229059 11.808770 4.988213 12.517358 13.043630 13.377915 2.459152 1.408641 2.836088 0.000000 2.841295 8.449164 4.265346 8.937645 9.288138 5.828425 3.772246 7.530328 6.997132 8.219138 10.620384 9.924212 7.186759 11.290176 11.407907 4.477245 12.630242 12.741081 13.312825 2.446062 2.812431 1.410397 2.439658 0.000000 1.846136 8.943048 5.344417 9.895724 10.082917 6.525301 4.262184 8.521116 7.813371 8.900979 11.372889 10.944283 8.345422 11.908530 12.245737 5.281187 13.227724 13.536857 13.999055 2.843737 2.447385 2.461623 1.414734 1.414160 0.000000 1.894791 11.243269 7.558370 12.100138 12.347023 8.883644 6.720060 10.745488 10.120524 11.207194 13.574091 13.215441 10.466183 14.181079 14.300647 7.641119 15.436970 15.554911 16.096373 5.365329 4.918120 4.790371 3.739235 3.562883 2.856840 0.000000 12.672723 5.599519 5.644258 2.107201 3.377983 5.333894 7.353908 2.758037 4.037233 4.359244 4.044551 1.100236 2.693397 5.279895 3.992136 5.983741 6.229729 5.186566 6.196584 8.459572 9.739540 8.532453 10.910165 9.852257 10.969989 13.143290 0.000000 13.700761 5.081286 6.671558 2.125484 2.698149 5.730608 7.976906 3.422918 4.330692 4.026080 2.766391 1.100288 4.033410 3.873667 2.618224 6.703644 4.626969 3.641662 4.536677 9.237427 10.397041 9.549573 11.673750 10.928787 11.924307 14.163206 1.786659 0.000000 12.651649 4.797347 5.783793 2.158565 2.813083 4.965876 7.059637 2.858166 3.701987 3.708065 3.522083 1.108199 3.345741 4.408263 3.997557 5.825265 5.468209 5.137924 5.781511 8.269785 9.419515 8.568972 10.664469 9.923000 10.900872 13.316846 1.803706 1.799647 0.000000 8.956822 5.271412 2.069561 3.415902 4.432667 3.167450 4.279809 2.129333 2.818264 4.204026 5.760451 4.084007 1.099880 6.876800 6.206624 2.925014 8.163172 7.613314 8.493244 5.054206 6.447015 4.851663 7.443388 6.118752 7.311758 9.396346 3.789479 5.102724 4.325729 0.000000 10.637876 5.642091 3.765167 2.744679 4.084536 4.295612 5.850894 2.158213 3.410366 4.416316 5.149972 3.122886 1.105585 6.461778 5.211212 4.454578 7.581649 6.557603 7.632343 6.728550 8.103469 6.551279 9.135343 7.798076 9.009375 10.931545 2.529089 3.977248 3.729434 1.799575 0.000000 10.416482 5.553397 3.627520 2.930000 4.143956 4.102640 5.595183 2.170144 3.292814 4.353317 5.371281 2.923694 1.107691 6.491407 5.766378 4.248690 7.726120 7.130022 8.009881 6.483104 7.823375 6.363122 8.866809 7.613908 8.783999 11.016162 2.492229 3.995985 2.958412 1.786211 1.789087 0.000000 8.558453 2.240079 3.263333 4.201314 3.732161 1.031942 2.476242 3.371491 2.004937 2.356065 4.861384 5.465237 4.415318 5.209299 5.965422 2.111474 6.527408 7.147715 7.397491 3.888630 4.636245 4.885435 6.030577 6.219186 6.716470 9.076150 6.029392 6.165854 5.474919 4.192331 5.218081 5.027933 0.000000 13.226579 2.521393 7.237924 4.054287 2.666749 5.083745 7.145185 4.813137 4.278619 2.849960 2.175745 4.625363 6.264782 1.092498 3.446951 6.473851 2.185432 3.924744 3.451009 8.561720 9.222051 9.487983 10.630284 10.858630 11.388626 13.750788 5.699685 4.467561 4.585410 6.874800 6.737380 6.553411 4.690961 0.000000 13.782023 4.768495 6.927127 2.614987 2.702483 5.786557 8.019254 3.880396 4.484874 3.930422 2.179129 2.934050 4.745559 3.449092 1.094782 6.831934 3.920090 2.183797 3.447537 9.295593 10.386099 9.690643 11.675976 11.065395 11.993561 13.954806 3.399126 2.389451 3.885752 5.639315 4.435038 5.231832 6.067547 4.343763 0.000000 15.573942 4.799970 9.573436 5.868162 4.617537 7.455293 9.514216 6.921918 6.581677 5.146620 3.431033 6.181244 8.318245 2.167492 3.921671 8.847556 1.095390 3.437890 2.179926 10.925221 11.535628 11.862081 12.941239 13.230520 13.739721 15.982976 7.210670 5.601524 6.294510 9.043391 8.573615 8.615627 7.038130 2.509878 5.015230 0.000000 16.064967 6.292739 9.348797 4.978983 4.639654 7.962283 10.201337 6.309009 6.724305 5.823587 3.435663 5.022251 7.239417 3.927975 2.170008 9.123953 3.438692 1.095608 2.180494 11.524373 12.503225 12.037851 13.830906 13.414616 14.261369 16.180271 5.552726 4.112538 5.781329 8.144137 6.909176 7.647398 8.035852 5.020225 2.508813 4.346971 0.000000 16.871470 6.311630 10.460987 6.222947 5.351870 8.636859 10.832636 7.509336 7.547269 6.288376 3.923076 6.338495 8.714294 3.447187 3.444470 9.961125 2.182304 2.181469 1.095149 12.226269 13.004481 12.982033 14.390052 14.369995 15.036239 17.099668 7.157242 5.466243 6.771504 9.566694 8.651205 9.062332 8.429919 4.356509 4.353342 2.514838 2.515283 0.000000 6.560284 4.276807 3.243453 6.107686 5.834523 2.428439 1.022414 5.005188 3.822302 4.486295 7.001387 7.307237 5.609602 7.311627 8.073068 2.084525 8.608485 9.266285 9.512392 2.068652 2.519362 3.377544 3.925541 4.514643 4.747146 7.193175 7.714248 8.124098 7.238464 4.994997 6.454615 6.164419 2.141607 6.708350 8.094722 9.041039 10.128452 10.528381 0.000000 5.003608 6.369122 4.904044 8.377186 8.099594 4.691577 2.637026 7.227384 6.093749 6.730828 9.222379 9.560814 7.663898 9.430752 10.299272 4.041535 10.674887 11.451669 11.630501 2.188953 1.098013 3.452217 2.170184 3.910417 3.438261 5.739207 9.921453 10.398242 9.452329 6.896494 8.484201 8.177142 4.376060 8.754162 10.327287 11.006249 12.313195 12.610355 2.279749 0.000000 5.025047 6.938919 2.187424 6.881695 7.386451 4.168602 2.753110 5.461824 5.122922 6.471778 8.747838 7.820383 5.015796 9.554928 9.453385 2.779637 10.903826 10.820900 11.490345 2.176146 3.441723 1.090843 3.926876 2.183949 3.453291 5.547065 7.694312 8.832264 7.878350 3.939598 5.618275 5.479581 4.823177 9.236056 9.043415 11.597964 11.455826 12.563054 3.754249 4.351520 0.000000 2.954229 8.825769 6.423048 10.524390 10.415184 6.885527 4.599478 9.259096 8.281074 9.089845 11.595369 11.662886 9.412031 11.886430 12.606302 5.929567 13.142313 13.799985 14.055802 3.450972 2.175172 3.930755 1.094674 3.432094 2.175535 3.850296 11.882492 12.569996 11.558581 8.486137 10.169519 9.881481 6.746632 11.234424 12.531920 13.496752 14.613709 15.043825 4.612052 2.497863 5.021535 0.000000 2.961860 9.251221 4.698755 9.390229 9.881125 6.546437 4.666548 7.969602 7.604074 8.907843 11.232641 10.296817 7.430396 11.993973 11.938831 5.158375 13.338413 13.295007 13.951900 3.437031 3.907701 2.168992 3.430667 1.095396 2.172249 3.542460 10.111397 11.321722 10.321111 6.335883 7.953835 7.809464 7.048767 11.620336 11.512282 13.991493 13.914326 15.016277 5.490140 5.005650 2.511562 4.334758 0.000000 2.496089 10.885092 7.623328 12.006382 12.141225 8.697968 6.538981 10.698853 9.970885 10.954328 13.307585 13.200394 10.563471 13.846881 14.050127 7.550630 15.060320 15.255824 15.737862 5.259117 4.646040 4.944783 3.534978 3.911081 3.047617 1.100584 13.201642 14.105122 13.329361 9.527919 11.034697 11.184580 8.781863 13.403726 13.757485 15.564691 15.894570 16.713527 6.889582 5.320607 5.781048 3.491860 4.147368 0.000000 2.494537 10.994023 7.040245 11.568891 11.914795 8.546182 6.515412 10.215138 9.701591 10.852141 13.146609 12.662606 9.838740 13.847120 13.789542 7.268953 15.100910 15.057290 15.681060 5.213832 5.055934 4.432571 4.076327 3.269461 3.018027 1.100667 12.520121 13.608079 12.823521 8.761862 10.223103 10.412415 8.840246 13.490454 13.373269 15.709622 15.630128 16.688769 7.107735 5.970681 5.019483 4.444341 3.040816 1.807830 0.000000 2.444617 12.342314 8.604433 13.172798 13.440755 9.977370 7.806102 11.810964 11.209364 12.306305 14.671566 14.269886 11.485439 15.282756 15.387732 8.723616 16.538034 16.643228 17.193510 6.437891 5.947810 5.824880 4.699068 4.537134 3.819125 1.101714 14.170752 15.226015 14.366459 10.406232 11.931678 12.012654 10.173047 14.849422 15.026704 17.081605 17.257514 18.195165 8.271874 6.737994 6.548188 4.669948 4.376574 1.805269 1.803661 0.000000 0.6466904 0.0534913 0.0508317 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= 274 274 274 274 274 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 102080 LenC2= 14696 LenP2D= 44838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.72D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 273 273 273 274 274 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1501.49093436844 -1501.11909443007 0.371839938372 -1501.83228278733 -0.713188357265 -1501.92703436512 -0.094751577792 -1502.01089236347 -0.083857998350 -1502.02492162072 -0.014029257247 -1502.03077084361 -0.005849222890 -1502.03108398582 -0.000313142208 -1502.03120320599 -0.000119220170 -1502.03130009277 -0.000096886783 -1502.03130331345 -0.000003220680 -1502.03130204759 0.000001265861 -1502.03130664411 -0.000004596513 -1502.03130732950 -0.000000685392 -1502.03130734774 -0.000000018246 -1502.03130734859 -0.000000000849 -1502.03130734875 -0.000000000158 -1502.03130734867 0.000000000079 -1502.03130735 18 1.495604455041e+03 -7.962033976597e+03 2.742103835240e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 402653184 MDV= 402458067 LenX= 402458067 LenY= 402362762 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23356947e+00 1.38025858e+00 -1.66939206e-02 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 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000007877 -0.000006200 -0.000006169 -0.001919688 -0.018482909 -0.017311942 0.000081896 -0.004923570 -0.014615663 0.000564329 0.000570716 0.000543110 0.002631531 0.001568701 0.001992815 -0.002135419 0.000734560 0.002467828 0.001495643 0.000891945 0.002586361 -0.000535624 0.000069269 0.000003868 -0.000946088 0.002779950 0.002171522 0.000686779 0.013644325 0.012820209 -0.000493420 0.000360595 0.000199980 -0.000216092 0.000047791 -0.000166241 0.000111414 0.000004450 -0.000013312 0.000090615 -0.000244691 -0.000088337 0.000027170 0.000060018 -0.000008059 -0.000092027 0.003185193 0.009723730 0.000098522 -0.000019512 -0.000057197 0.000004967 0.000009171 -0.000000662 0.000010644 -0.000078045 -0.000023609 -0.000059342 0.000061274 0.000285827 0.000040669 0.000011251 0.000035968 0.000107863 -0.000076844 -0.000424498 -0.000015276 -0.000003633 -0.000010306 0.000191488 0.000033154 0.000023931 -0.000049982 -0.000025211 -0.000113299 0.000007394 0.000006528 -0.000000335 -0.000034666 -0.000007466 0.000039896 0.000026595 0.000022341 -0.000024472 0.000023248 -0.000079509 0.000050865 -0.000066013 -0.000102969 0.000060792 0.000056057 0.000085391 -0.000056527 0.000064086 -0.000008869 0.000004634 -0.000383568 -0.000085895 -0.000047775 0.000143006 -0.000022474 0.000024464 -0.000019775 -0.000023752 0.000027952 0.000028627 -0.000012705 -0.000010867 0.000012499 0.000000331 0.000005481 0.000000560 -0.000009182 0.000003508 0.000199397 0.000029162 -0.000097019 -0.000006717 -0.000004339 -0.000053613 0.000242847 0.000042412 0.000067479 0.000003646 0.000003139 -0.000006798 0.000026560 0.000000364 -0.000005469 0.000000978 0.000001907 0.000002369 -0.000001666 -0.000001210 0.000000885 0.000004209 -0.000004951 -0.000001305 0.018482909 0.003172243 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1502.03312234655 -1502.03317103889 -0.000048692340 -1502.03317281083 -0.000001771936 -1502.03337475909 -0.000201948259 -1502.03337963846 -0.000004879371 -1502.03337374753 0.000005890931 -1502.03338120671 -0.000007459183 -1502.03338153053 -0.000000323818 -1502.03338153283 -0.000000002300 -1502.03338153298 -0.000000000155 -1502.03338153306 -0.000000000076 -1502.03338153306 -0.000000000004 -1502.03338153 12 1.495590167352e+03 -7.951759760108e+03 2.736905379377e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 402653184 MDV= 402458067 LenX= 402458067 LenY= 402362762 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.072546 -18.743021 -18.742140 -14.083207 -14.081865 -14.050125 -14.048146 -10.044040 -10.004154 -9.964804 -9.964724 -9.962066 -9.956011 -9.948631 -9.928127 -9.918967 -9.918049 -9.915605 -9.914312 -9.913669 -9.913579 -9.912886 -9.911807 -9.909267 -9.902135 -9.898020 -7.673319 -5.696938 -5.692138 -5.681675 -0.989393 -0.973212 -0.932677 -0.880638 -0.860856 -0.821277 -0.780324 -0.775504 -0.746105 -0.714974 -0.694174 -0.687107 -0.681735 -0.674149 -0.650311 -0.639391 -0.610125 -0.579516 -0.574212 -0.571455 -0.561796 -0.539035 -0.532301 -0.517892 -0.507021 -0.495842 -0.480846 -0.460472 -0.449180 -0.439702 -0.431512 -0.417101 -0.411713 -0.407570 -0.406798 -0.396868 -0.395373 -0.390889 -0.386341 -0.384067 -0.380864 -0.374880 -0.372890 -0.371410 -0.369472 -0.367691 -0.353694 -0.348106 -0.341584 -0.336932 -0.327708 -0.325197 -0.315127 -0.309318 -0.299312 -0.292332 -0.281545 -0.264047 -0.250807 -0.237535 -0.230557 -0.224654 -0.220570 -0.206935 -0.198627 -0.185729 -0.177201 -0.067637 -0.050802 -0.047289 -0.041620 -0.032441 -0.002512 0.025057 0.027578 0.036121 0.048894 0.055826 0.075996 0.082930 0.085223 0.094629 0.095373 0.097064 0.101592 0.108144 0.118657 0.120323 0.125025 0.128631 0.133484 0.137239 0.140065 0.145152 0.150807 0.153145 0.155101 0.160091 0.166490 0.167200 0.174783 0.181804 0.184510 0.189376 0.189947 0.201370 0.210080 0.216657 0.219814 0.221985 0.230834 0.233497 0.236732 0.244025 0.251775 0.255734 0.261867 0.268411 0.268980 0.271282 0.275331 0.279709 0.284307 0.286680 0.291675 0.294329 0.303942 0.313210 0.313529 0.326125 0.328522 0.332994 0.336898 0.338357 0.344225 0.348064 0.353988 0.361484 0.365441 0.368527 0.370666 0.374183 0.379797 0.381646 0.385984 0.389248 0.397832 0.399795 0.405548 0.407913 0.412030 0.414753 0.425828 0.428237 0.429743 0.434658 0.434921 0.443485 0.449054 0.465416 0.471810 0.476494 0.483005 0.491792 0.495116 0.499681 0.505990 0.512352 0.526198 0.541684 0.548775 0.568667 0.581121 0.593715 0.595127 0.603295 0.611578 0.615491 0.625697 0.627316 0.629031 0.647530 0.648578 0.653447 0.667200 0.691444 0.698287 0.717598 0.725621 0.750130 0.754199 0.769328 0.777964 0.795267 0.796689 0.806761 0.816481 0.824595 0.849437 0.861721 0.871010 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297 298 299 300 301 302 303 304 305 306 307 308 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74104 1.22735 0.97775 1.00825 1.07271 0.87139 1.79109 1.80017 1.80394 0.21239 0.21091 0.21052 0.60149 0.71876 0.76452 0.39611 0.65030 0.76764 1.13251 0.85920 0.96910 0.87203 1.26692 1.05349 1.05693 0.43927 0.33037 0.31430 1.13248 0.85925 0.96735 0.86341 1.30202 1.04432 1.04913 0.44880 0.30766 0.32455 1.15941 0.83077 0.83943 0.79092 0.97426 1.08422 0.93580 0.08327 0.31928 0.11586 1.15923 0.83091 0.82445 0.76069 1.00409 1.03579 1.01550 0.13350 0.27271 0.21208 1.15906 0.83121 0.81875 0.73193 0.95143 1.10176 1.08801 0.11228 0.33489 0.31771 1.15908 0.83119 0.81766 0.74977 0.96288 1.06442 1.10441 0.15396 0.29659 0.35887 1.17438 0.81406 0.76216 0.30049 0.79354 0.86921 0.89436 -0.08770 0.09053 0.03809 1.17417 0.81410 0.74397 0.37211 0.82704 0.89533 0.91403 -0.00153 0.08835 0.13293 1.17442 0.81398 0.78130 0.21702 0.84927 0.83357 0.84483 0.15719 0.14331 0.12800 1.17437 0.81410 0.76464 0.31742 0.80936 0.94528 0.82556 -0.03025 -0.16820 0.09375 1.17425 0.81433 0.73465 0.72480 0.88734 0.96547 0.83709 0.15877 0.21969 0.13624 1.17414 0.81430 0.72132 0.72533 0.97987 0.89335 0.88028 0.27885 0.17327 0.16204 1.17436 0.81407 0.75384 0.55124 0.89648 0.91094 0.81300 0.10482 0.16849 0.17353 1.17435 0.81409 0.74996 0.53840 0.88997 0.90879 0.82726 0.09300 0.16598 0.22339 1.17444 0.81437 0.78834 0.13591 0.84761 0.82996 0.82393 0.15128 0.08803 0.09761 1.17442 0.81413 0.75605 0.53187 0.87564 0.92156 0.80603 0.03933 0.09717 0.19833 1.17442 0.81415 0.75542 0.52777 0.88358 0.92095 0.79965 0.09627 0.08838 0.14994 1.17441 0.81418 0.75474 0.53543 0.89787 0.89550 0.81197 0.16312 -0.00565 0.20790 1.17441 0.81411 0.76722 0.30683 0.81018 0.89050 0.86571 -0.10573 -0.03817 0.02327 1.17433 0.81411 0.74651 0.54753 0.91588 0.86570 0.84795 0.11890 0.19671 0.21850 1.17434 0.81408 0.75175 0.54565 0.93587 0.85779 0.83458 0.04316 0.17427 0.18983 1.17443 0.81405 0.75685 0.52188 0.92191 0.85660 0.82343 0.01179 0.15274 0.17374 1.17442 0.81401 0.75546 0.53973 0.91530 0.85604 0.83009 -0.07861 0.19716 0.20166 1.17442 0.81406 0.73794 0.63126 0.83684 0.87730 0.85543 0.01306 0.13204 0.17043 1.17431 0.81438 0.72345 0.81253 0.94037 0.85274 0.88790 0.23514 0.18950 0.21090 0.51115 0.23378 0.51106 0.21986 0.50882 0.25121 0.49540 0.16963 0.50724 0.26037 0.50723 0.25910 0.48160 0.18876 0.50967 0.20766 0.51340 0.22036 0.51531 0.25447 0.51567 0.25474 0.51541 0.25268 0.49815 0.20067 0.51514 0.26425 0.50545 0.18852 0.51378 0.23273 0.51376 0.23759 0.50785 0.22848 0.50801 0.22780 0.50700 0.24045 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.173650 -0.294113 -0.298971 -0.133228 -0.248936 -0.447022 -0.498837 0.350879 0.039495 0.057098 0.453971 -0.652613 -0.802751 -0.360798 -0.385193 0.248534 -0.214519 -0.210537 -0.249475 0.491676 -0.446122 -0.321321 -0.207413 -0.205263 -0.242772 -0.841202 0.255068 0.269084 0.239971 0.334965 0.232393 0.233671 0.329640 0.282671 0.266238 0.230215 0.229586 0.231906 0.301185 0.220610 0.306029 0.253488 0.248655 0.263669 0.264188 0.252551 0.00000 1.76244150e+00 3.98189987e-01 5.87881101e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4797 1.0121 0.1494 4.5950 -149.1514 -153.4011 -159.3243 1.3806 20.6915 5.4149 4.8075 0.5578 -5.3653 1.3806 20.6915 5.4149 439.8138 -15.8564 -49.2916 57.3896 101.9223 -148.1965 99.1490 0.3064 -26.1815 -1.3666 -24237.2046 -1039.5263 -1642.2966 -461.7402 1530.9403 219.1452 -304.8775 1229.6626 -312.3512 -3988.2240 -4321.3043 -426.2809 63.8088 362.6692 64.8306 0 -1502.0333815 4.642E-9 1.057E-5 3.5742637,0.4147138,-3.9889775,1.0264158,15.3836014,4.0258372 C01 [X(C19H20N4O2S1)] 1.7624415 0.39819 0.0587881 @ -0.000018947 -0.000001398 0.000007064 -0.000003126 0.000014065 0.000011669 0.000008263 0.000010032 0.000005509 0.000023875 0.000005597 -0.000001618 -0.000025767 0.000009105 -0.000048441 -0.000005470 0.000033258 0.000002626 -0.000016133 0.000005955 -0.000000664 -0.000008965 -0.000007876 -0.000003999 -0.000012844 0.000002210 0.000037698 0.000045880 -0.000028207 -0.000013021 -0.000012281 -0.000019919 0.000025894 -0.000000624 -0.000000956 -0.000007066 -0.000010554 0.000002935 -0.000011016 0.000003579 0.000003332 0.000003447 0.000003084 0.000001534 -0.000005559 0.000019483 -0.000024923 -0.000003052 -0.000000585 -0.000003215 -0.000002021 -0.000001049 0.000002720 0.000002945 -0.000001958 -0.000005637 0.000000818 -0.000009163 0.000001393 -0.000004476 -0.000000175 -0.000001350 -0.000006107 -0.000000080 0.000002567 0.000005649 0.000007920 -0.000005910 -0.000007795 0.000016084 0.000013650 0.000000844 0.000013339 -0.000000222 0.000000339 0.000005578 -0.000004116 -0.000004506 0.000000975 -0.000000375 -0.000000939 0.000001550 0.000001758 0.000000947 0.000000462 -0.000001356 0.000002606 -0.000004125 -0.000000557 0.000001665 0.000000781 -0.000000229 0.000001069 -0.000003066 0.000000751 0.000000369 -0.000002967 -0.000000847 -0.000009023 -0.000001249 -0.000003142 0.000000690 -0.000001567 -0.000002269 0.000004778 0.000000371 -0.000001949 0.000000585 0.000000449 -0.000003199 -0.000000908 0.000000054 -0.000003927 -0.000000088 0.000004913 -0.000005587 0.000008131 0.000002369 0.000002429 0.000003316 0.000000863 -0.000000929 -0.000002557 -0.000008391 0.000004783 0.000007929 -0.000013270 -0.000002807 -0.000002268 0.000001209 0.000002957 -0.000001253 0.000003796 0.000003445 0.000001514 -0.000002520 0.000006426 -0.000001723 348.2938999999997 AuxInfo=1/0/N:13,12,26,19,17,18,14,15,21,22,23,24,8,20,11,25,9,10,16,7,6,4,5,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:46SO1O1NNNNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4;s6s8;s2s5s9;s5;s4;s8;s11;s11;s3s6s7;s14;s15;s17s18;s7;s20;s20;s21;s22;s1s23s24;s1;s12;s12;s12;s13;s13;s13;s6;s14;s15;s17;s18;s19;s7;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000285404 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H20N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.2938999999997 0 1 AuxInfo=1/0/N:13,12,26,19,17,18,14,15,21,22,23,24,8,20,11,25,9,10,16,7,6,4,5,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:46SO1O1NNNNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4;s6s8;s2s5s9;s5;s4;s8;s11;s11;s3s6s7;s14;s15;s17s18;s7;s20;s20;s21;s22;s1s23s24;s1;s12;s12;s12;s13;s13;s13;s6;s14;s15;s17;s18;s19;s7;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5562.inp" -scrdir="/scratch/" chk=000285404-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 000285404 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 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000162 0.000040 0.081482 0.019881 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.644208e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2217.2308484703 308 716 308 97 97 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.2938999999997 AuxInfo=1/0/N:13,12,26,19,17,18,14,15,21,22,23,24,8,20,11,25,9,10,16,7,6,4,5,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:46SO1O1NNNNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4;s6s8;s2s5s9;s5;s4;s8;s11;s11;s3s6s7;s14;s15;s17s18;s7;s20;s20;s21;s22;s1s23s24;s1;s12;s12;s12;s13;s13;s13;s6;s14;s15;s17;s18;s19;s7;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.780719 0.000000 7.068221 5.096521 0.000000 11.688331 3.563995 4.699217 0.000000 11.917743 2.414555 5.232525 1.434552 0.000000 8.367078 2.791976 2.353024 3.685789 3.576954 0.000000 6.107682 4.716057 2.362473 5.925256 5.895880 2.321390 0.000000 10.297901 3.560657 3.280070 1.429949 2.306883 2.607368 4.678022 0.000000 9.641236 2.455197 3.010580 2.285562 2.295964 1.406068 3.694040 1.388414 0.000000 10.745976 1.275939 4.429747 2.324497 1.413715 2.396069 4.655767 2.330493 1.469099 0.000000 13.212588 3.059728 6.608525 2.491756 1.428885 4.870281 7.159477 3.650231 3.670820 2.538379 0.000000 12.703511 4.737049 5.679352 1.486455 2.462225 4.915916 7.085997 2.512109 3.548695 3.560030 3.084597 0.000000 10.019525 5.014984 3.029443 2.518163 3.719013 3.462948 5.031486 1.500941 2.652004 3.815868 4.975076 3.018990 0.000000 13.753902 3.064885 7.478849 3.746596 2.452752 5.467140 7.650594 4.754947 4.471913 3.087999 1.417956 4.238139 6.160659 0.000000 14.064944 4.326284 7.312661 2.928040 2.473273 5.853280 8.131394 4.243156 4.586774 3.702082 1.418605 3.262808 5.333763 2.461701 0.000000 7.103917 4.166108 1.268033 4.650015 4.826437 1.394875 1.406707 3.335099 2.538835 3.757380 6.163105 5.782531 3.631255 6.842546 7.040671 0.000000 15.070219 4.333692 8.829147 4.911704 3.740853 6.825522 8.983028 6.040411 5.834215 4.455917 2.440800 5.234413 7.398407 1.410640 2.826322 8.199553 0.000000 15.359604 5.301724 8.694384 4.324869 3.756793 7.141911 9.399430 5.651220 5.926273 4.903405 2.444848 4.481849 6.731089 2.832420 1.410990 8.369916 2.443483 0.000000 15.836945 5.313325 9.379363 5.152705 4.256733 7.569198 9.787471 6.424117 6.459314 5.215897 2.827929 5.340720 7.651824 2.456094 2.452517 8.889689 1.414664 1.414101 0.000000 4.689557 6.125303 2.988951 7.188101 7.269090 3.696735 1.420245 5.867368 5.023648 6.061736 8.549352 8.301559 5.964864 9.068602 9.474141 2.539591 10.396988 10.756644 11.182688 0.000000 4.149386 6.786843 4.389892 8.349782 8.259859 4.714622 2.425149 7.093837 6.107150 6.956046 9.468151 9.497772 7.319804 9.826771 10.469916 3.774330 11.114953 11.690699 11.992794 1.422691 0.000000 4.164002 7.099565 2.905837 7.544153 7.878240 4.434533 2.504518 6.143699 5.586847 6.820735 9.214727 8.557019 5.890265 9.898409 10.013317 3.071318 11.243511 11.350101 11.919896 1.421910 2.455204 0.000000 2.833678 8.192130 5.385898 9.625191 9.613812 6.047016 3.728071 8.321637 7.419683 8.333455 10.840804 10.743176 8.394393 11.229059 11.808770 4.988212 12.517357 13.043629 13.377914 2.459152 1.408641 2.836087 0.000000 2.841294 8.449164 4.265346 8.937645 9.288138 5.828425 3.772246 7.530329 6.997132 8.219138 10.620384 9.924213 7.186760 11.290177 11.407907 4.477245 12.630242 12.741081 13.312825 2.446062 2.812431 1.410398 2.439657 0.000000 1.846135 8.943049 5.344417 9.895724 10.082918 6.525301 4.262184 8.521117 7.813371 8.900980 11.372889 10.944284 8.345423 11.908531 12.245737 5.281187 13.227724 13.536858 13.999055 2.843738 2.447386 2.461623 1.414735 1.414159 0.000000 1.894791 11.243269 7.558370 12.100138 12.347024 8.883643 6.720060 10.745488 10.120524 11.207194 13.574091 13.215441 10.466183 14.181079 14.300647 7.641119 15.436969 15.554911 16.096373 5.365330 4.918120 4.790371 3.739236 3.562883 2.856840 0.000000 12.672722 5.599519 5.644259 2.107200 3.377983 5.333894 7.353908 2.758037 4.037233 4.359244 4.044551 1.100236 2.693396 5.279895 3.992136 5.983741 6.229728 5.186565 6.196584 8.459571 9.739540 8.532453 10.910165 9.852257 10.969989 13.143291 0.000000 13.700761 5.081286 6.671558 2.125484 2.698149 5.730608 7.976905 3.422917 4.330693 4.026080 2.766390 1.100287 4.033409 3.873667 2.618224 6.703644 4.626968 3.641662 4.536676 9.237426 10.397040 9.549572 11.673749 10.928787 11.924307 14.163206 1.786659 0.000000 12.651648 4.797347 5.783793 2.158565 2.813082 4.965876 7.059637 2.858165 3.701987 3.708065 3.522083 1.108199 3.345740 4.408263 3.997557 5.825265 5.468208 5.137924 5.781511 8.269784 9.419515 8.568971 10.664468 9.923000 10.900872 13.316846 1.803707 1.799647 0.000000 8.956821 5.271413 2.069561 3.415902 4.432668 3.167450 4.279809 2.129334 2.818264 4.204027 5.760451 4.084008 1.099880 6.876801 6.206624 2.925014 8.163172 7.613314 8.493244 5.054205 6.447015 4.851663 7.443388 6.118752 7.311758 9.396346 3.789480 5.102725 4.325729 0.000000 10.637875 5.642091 3.765167 2.744678 4.084536 4.295612 5.850894 2.158213 3.410366 4.416315 5.149971 3.122886 1.105585 6.461778 5.211211 4.454578 7.581648 6.557602 7.632342 6.728550 8.103469 6.551279 9.135343 7.798077 9.009375 10.931545 2.529089 3.977248 3.729434 1.799575 0.000000 10.416481 5.553397 3.627520 2.929999 4.143956 4.102640 5.595183 2.170145 3.292814 4.353317 5.371281 2.923695 1.107690 6.491407 5.766378 4.248690 7.726119 7.130022 8.009881 6.483104 7.823375 6.363122 8.866809 7.613908 8.783999 11.016162 2.492229 3.995985 2.958412 1.786211 1.789087 0.000000 8.558452 2.240079 3.263333 4.201314 3.732161 1.031941 2.476242 3.371491 2.004937 2.356065 4.861384 5.465237 4.415318 5.209299 5.965422 2.111474 6.527408 7.147715 7.397491 3.888629 4.636244 4.885435 6.030576 6.219186 6.716471 9.076150 6.029392 6.165854 5.474918 4.192331 5.218080 5.027932 0.000000 13.226579 2.521392 7.237924 4.054287 2.666748 5.083745 7.145185 4.813137 4.278619 2.849960 2.175744 4.625363 6.264781 1.092497 3.446951 6.473852 2.185431 3.924744 3.451008 8.561720 9.222051 9.487983 10.630284 10.858631 11.388626 13.750788 5.699684 4.467560 4.585409 6.874800 6.737380 6.553411 4.690961 0.000000 13.782022 4.768495 6.927127 2.614988 2.702484 5.786557 8.019254 3.880395 4.484874 3.930421 2.179129 2.934049 4.745558 3.449092 1.094782 6.831934 3.920090 2.183797 3.447538 9.295592 10.386098 9.690642 11.675975 11.065395 11.993561 13.954805 3.399126 2.389451 3.885752 5.639315 4.435038 5.231832 6.067547 4.343763 0.000000 15.573942 4.799970 9.573436 5.868162 4.617536 7.455293 9.514216 6.921918 6.581677 5.146619 3.431033 6.181244 8.318244 2.167491 3.921672 8.847556 1.095391 3.437891 2.179925 10.925221 11.535628 11.862081 12.941238 13.230520 13.739722 15.982976 7.210670 5.601524 6.294510 9.043391 8.573614 8.615628 7.038130 2.509878 5.015230 0.000000 16.064967 6.292738 9.348798 4.978984 4.639654 7.962284 10.201337 6.309009 6.724306 5.823586 3.435663 5.022251 7.239418 3.927975 2.170008 9.123954 3.438692 1.095608 2.180494 11.524373 12.503226 12.037851 13.830906 13.414617 14.261370 16.180271 5.552727 4.112538 5.781330 8.144138 6.909176 7.647399 8.035853 5.020225 2.508814 4.346970 0.000000 16.871469 6.311630 10.460988 6.222948 5.351869 8.636860 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3.430667 1.095396 2.172248 3.542460 10.111397 11.321722 10.321110 6.335883 7.953834 7.809464 7.048766 11.620335 11.512282 13.991492 13.914325 15.016276 5.490140 5.005650 2.511561 4.334757 0.000000 2.496088 10.885092 7.623328 12.006381 12.141225 8.697967 6.538981 10.698853 9.970885 10.954328 13.307585 13.200394 10.563471 13.846881 14.050127 7.550630 15.060319 15.255824 15.737861 5.259118 4.646040 4.944783 3.534978 3.911080 3.047616 1.100584 13.201642 14.105122 13.329361 9.527918 11.034697 11.184580 8.781863 13.403726 13.757485 15.564691 15.894570 16.713528 6.889582 5.320607 5.781049 3.491859 4.147367 0.000000 2.494536 10.994024 7.040244 11.568890 11.914795 8.546181 6.515412 10.215138 9.701591 10.852141 13.146608 12.662606 9.838740 13.847120 13.789541 7.268952 15.100909 15.057290 15.681059 5.213832 5.055933 4.432570 4.076327 3.269460 3.018026 1.100667 12.520120 13.608078 12.823520 8.761861 10.223103 10.412414 8.840246 13.490453 13.373269 15.709621 15.630128 16.688768 7.107735 5.970681 5.019483 4.444341 3.040815 1.807830 0.000000 2.444616 12.342314 8.604432 13.172798 13.440755 9.977370 7.806101 11.810963 11.209363 12.306304 14.671566 14.269886 11.485439 15.282755 15.387731 8.723616 16.538033 16.643228 17.193510 6.437891 5.947810 5.824880 4.699068 4.537133 3.819124 1.101713 14.170752 15.226014 14.366459 10.406232 11.931678 12.012653 10.173047 14.849421 15.026703 17.081604 17.257514 18.195165 8.271873 6.737993 6.548188 4.669948 4.376574 1.805268 1.803661 0.000000 C19H20N4O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.2938999999997 AuxInfo=1/0/N:13,12,26,19,17,18,14,15,21,22,23,24,8,20,11,25,9,10,16,7,6,4,5,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:46SO1O1NNNNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4;s6s8;s2s5s9;s5;s4;s8;s11;s11;s3s6s7;s14;s15;s17s18;s7;s20;s20;s21;s22;s1s23s24;s1;s12;s12;s12;s13;s13;s13;s6;s14;s15;s17;s18;s19;s7;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6466904 0.0534913 0.0508317 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= 20100 NPrTT= 102080 LenC2= 14696 LenP2D= 44838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.72D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 273 273 274 274 274 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1501.49734539591 -1501.13714808724 0.360197308662 -1501.83198964247 -0.694841555227 -1501.90077640757 -0.068786765095 -1502.00076797985 -0.099991572285 -1502.02531226351 -0.024544283657 -1502.03276463792 -0.007452374409 -1502.03314628394 -0.000381646025 -1502.03330981570 -0.000163531761 -1502.03342569433 -0.000115878629 -1502.03342873214 -0.000003037808 -1502.03342794745 0.000000784693 -1502.03343192604 -0.000003978596 -1502.03343271727 -0.000000791225 -1502.03343274113 -0.000000023860 -1502.03343274189 -0.000000000757 -1502.03343274196 -0.000000000073 -1502.03343274195 0.000000000008 -1502.03343274 18 1.495589824040e+03 -7.951758880286e+03 2.736904775034e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307438 IEndB= 307438 NGot= 402653184 MDV= 402457559 LenX= 402457559 LenY= 402362254 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652412 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 610000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 8.93D+02 1.27D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 2.65D+02 2.44D+00. 138 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 8.81D-01 6.21D-02. 138 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 5.19D-04 1.67D-03. 104 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 7.82D-08 3.24D-05. 15 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 7.39D-12 2.46D-07. 3 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 2.33D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 674 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 482.033 3.307 249.594 -4.788 19.965 150.770 702.824 -16.125 563.048 -29.025 78.102 263.481 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6659.700S 2018-04-27T18:14:51.000+02:00 -88.07255 -18.74304 -18.74214 -14.08321 -14.08187 -14.05012 -14.04815 -10.04405 -10.00416 -9.96481 -9.96473 -9.96207 -9.95602 -9.94863 -9.92813 -9.91897 -9.91806 -9.91561 -9.91432 -9.91368 -9.91359 -9.91289 -9.91181 -9.90927 -9.90214 -9.89802 -7.67332 -5.69694 -5.69214 -5.68168 -0.98940 -0.97322 -0.93268 -0.88064 -0.86086 -0.82128 -0.78033 -0.77550 -0.74611 -0.71498 -0.69418 -0.68711 -0.68174 -0.67415 -0.65031 -0.63939 -0.61013 -0.57952 -0.57422 -0.57146 -0.56180 -0.53904 -0.53230 -0.51790 -0.50702 -0.49584 -0.48085 -0.46047 -0.44918 -0.43971 -0.43151 -0.41710 -0.41172 -0.40757 -0.40680 -0.39687 -0.39537 -0.39089 -0.38634 -0.38407 -0.38087 -0.37488 -0.37289 -0.37141 -0.36947 -0.36769 -0.35370 -0.34811 -0.34159 -0.33694 -0.32771 -0.32520 -0.31513 -0.30932 -0.29932 -0.29233 -0.28155 -0.26405 -0.25081 -0.23754 -0.23056 -0.22467 -0.22057 -0.20694 -0.19863 -0.18573 -0.17720 -0.06764 -0.05081 -0.04729 -0.04162 -0.03244 -0.00251 0.02505 0.02757 0.03612 0.04889 0.05582 0.07600 0.08293 0.08522 0.09462 0.09537 0.09706 0.10159 0.10815 0.11865 0.12032 0.12502 0.12863 0.13348 0.13724 0.14005 0.14515 0.15080 0.15314 0.15509 0.16008 0.16648 0.16721 0.17477 0.18180 0.18451 0.18937 0.18995 0.20136 0.21004 0.21665 0.21978 0.22197 0.23083 0.23350 0.23671 0.24400 0.25178 0.25573 0.26185 0.26840 0.26898 0.27126 0.27532 0.27971 0.28428 0.28663 0.29163 0.29435 0.30388 0.31320 0.31351 0.32612 0.32851 0.33298 0.33691 0.33836 0.34423 0.34806 0.35398 0.36147 0.36541 0.36851 0.37069 0.37419 0.37979 0.38164 0.38598 0.38924 0.39782 0.39975 0.40556 0.40789 0.41202 0.41476 0.42582 0.42824 0.42975 0.43466 0.43489 0.44348 0.44904 0.46543 0.47182 0.47650 0.48301 0.49179 0.49511 0.49969 0.50597 0.51238 0.52619 0.54166 0.54880 0.56865 0.58113 0.59371 0.59514 0.60332 0.61158 0.61549 0.62571 0.62730 0.62902 0.64752 0.64863 0.65344 0.66721 0.69146 0.69828 0.71761 0.72561 0.75014 0.75419 0.76933 0.77796 0.79527 0.79668 0.80674 0.81648 0.82461 0.84944 0.86172 0.87096 0.88771 0.89911 0.90510 0.91400 0.92534 0.92987 0.94831 0.94902 0.95876 0.96972 0.97949 0.98960 0.99789 1.01154 1.02100 1.03004 1.03612 1.04449 1.06306 1.07271 1.08291 1.08721 1.08998 1.09736 1.10933 1.11656 1.12071 1.12700 1.14010 1.16582 1.18321 1.19389 1.20475 1.25789 1.26911 1.29741 1.31474 1.33103 1.37515 1.38672 1.42426 1.46624 1.48751 1.49801 1.53944 1.70956 1.71767 5.15259 5.18303 5.20863 7.44530 22.28567 22.30203 22.36579 22.40855 22.52833 22.53003 22.53629 22.54891 22.55571 22.57134 22.57193 22.62256 22.63362 22.63622 22.66851 22.69456 22.71526 22.76107 22.77750 31.46526 31.47614 31.51798 31.52417 41.54862 41.56735 191.69202 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.173615 -0.294128 -0.298797 -0.133210 -0.249098 -0.446824 -0.498765 0.351009 0.039302 0.057223 0.454101 -0.652629 -0.802816 -0.360768 -0.385253 0.248030 -0.214464 -0.210550 -0.249508 0.491596 -0.446191 -0.321084 -0.207354 -0.205318 -0.242784 -0.841152 0.255099 0.269091 0.239974 0.334998 0.232401 0.233686 0.329623 0.282682 0.266223 0.230190 0.229584 0.231914 0.301179 0.220623 0.305959 0.253479 0.248709 0.263668 0.264180 0.252555 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O N N N N C C C C C C C C C C C C C C C C C C C 0.173615 -0.294128 -0.298797 -0.133210 -0.249098 -0.117201 -0.197586 0.351009 0.039302 0.057223 0.454101 0.111534 -0.001731 -0.078085 -0.119030 0.248030 0.015726 0.019033 -0.017594 0.491596 -0.225568 -0.015125 0.046125 0.043390 -0.242784 -0.060748 0.00000 -1.73982733e+00 4.43712540e-01 2.08026741e-01 4.82033015e+02 3.30685835e+00 2.49594352e+02 -4.78818447e+00 1.99652601e+01 1.50769740e+02 -0.0016 -0.0013 -0.0004 2.0437 4.0654 6.5463 14.4039 21.3676 26.2416 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.5583 21.1980 26.2179 39.7113 42.7533 57.3803 69.9782 77.5596 88.7160 109.4214 131.7829 141.0132 155.8371 163.3978 173.0500 195.1107 202.8320 222.9588 238.0667 253.8236 266.4247 287.6684 298.3378 332.9480 342.9207 364.3726 372.6438 389.7774 408.8507 412.6319 418.8022 442.2591 500.0885 509.9015 549.4936 564.7724 569.3796 612.7973 617.0515 622.2880 631.3879 642.4226 644.6248 691.4226 695.0730 707.8263 714.9311 720.7181 723.8940 757.7967 768.3526 825.0675 826.3630 844.8735 850.0388 862.0936 914.5719 923.0000 949.8377 962.6662 973.1288 986.1437 986.3239 989.2802 992.3498 995.2311 998.7475 1020.0873 1036.0199 1053.2827 1064.4024 1079.7221 1086.0106 1103.4322 1114.1900 1128.7937 1164.4290 1173.5561 1186.0427 1187.3995 1193.3292 1246.0046 1257.8167 1286.9441 1292.7989 1321.0398 1338.2850 1344.2452 1353.2013 1362.5291 1385.8773 1402.3248 1407.3860 1432.1321 1443.7236 1445.9190 1459.8430 1461.8931 1474.3556 1479.5256 1485.5480 1487.2930 1496.7918 1505.0762 1537.8426 1586.4583 1589.2902 1601.9710 1607.5196 1614.3868 1647.2311 1672.9249 2970.2807 2972.0497 3007.3612 3049.2785 3088.5134 3108.5736 3110.4306 3130.5317 3131.0762 3131.2926 3132.1767 3141.4862 3146.0563 3155.6531 3157.2473 3167.3647 3186.9101 3197.3119 3388.5160 3526.0961 5.4402 3.4977 4.1905 6.4646 6.5555 4.0616 6.2475 4.5514 4.9255 4.1602 2.9905 1.2215 4.0766 4.5685 4.6834 2.8670 1.2959 1.4360 2.8923 4.6238 6.7461 3.0256 6.9430 3.2774 4.3547 5.2839 5.2716 6.4634 2.9644 2.9897 5.9505 5.1691 3.4280 1.9274 2.0306 4.4859 4.2693 6.4466 6.8845 5.9576 6.1154 7.2200 5.8982 4.4849 2.4760 5.5892 3.4881 3.8014 1.7725 2.2147 2.8392 5.7466 1.4348 1.2770 5.3030 1.3978 1.5353 2.6022 1.3455 1.1725 1.3678 1.2815 4.9011 1.3236 1.4212 4.6879 4.1468 3.5893 1.9744 1.4471 2.6508 2.6623 1.6737 1.6639 1.3716 2.0556 3.4537 1.0515 1.1173 1.1399 2.9356 3.3280 2.3480 2.3363 1.6225 1.4433 1.1313 3.6121 4.1450 4.5546 8.8132 3.7621 1.3501 1.1728 1.0581 2.2148 1.0553 1.0693 1.0957 2.3097 1.7036 1.2885 1.0666 2.4506 2.1330 5.6026 6.1359 7.8249 6.0166 6.7620 3.8647 8.2876 1.0399 1.0433 1.0278 1.0960 1.0899 1.0979 1.0896 1.0916 1.0950 1.1060 1.1037 1.0893 1.0910 1.0940 1.0950 1.0992 1.0966 1.0943 1.0757 1.0762 0.0006 0.0009 0.0017 0.0060 0.0071 0.0079 0.0180 0.0161 0.0228 0.0293 0.0306 0.0143 0.0583 0.0719 0.0826 0.0643 0.0314 0.0421 0.0966 0.1755 0.2821 0.1475 0.3641 0.2141 0.3017 0.4133 0.4313 0.5786 0.2920 0.2999 0.6149 0.5957 0.5051 0.2953 0.3612 0.8430 0.8155 1.4263 1.5444 1.3593 1.4364 1.7556 1.4440 1.2633 0.7048 1.6499 1.0504 1.1634 0.5473 0.7493 0.9876 2.3049 0.5773 0.5370 2.2576 0.6121 0.7566 1.3062 0.7152 0.6402 0.7631 0.7342 2.8092 0.7632 0.8246 2.7358 2.4371 2.2006 1.2486 0.9459 1.7694 1.8286 1.1630 1.1936 1.0032 1.5432 2.7591 0.8532 0.9260 0.9469 2.4630 3.0442 2.1887 2.2799 1.5977 1.4840 1.1938 3.8456 4.4720 4.9818 9.9732 4.3589 1.5756 1.4172 1.2994 2.7282 1.3251 1.3464 1.4032 2.9789 2.2151 1.6793 1.4080 3.2707 2.9721 8.3080 9.1313 11.8315 9.1604 10.3835 6.1784 13.6658 5.4056 5.4296 5.4768 6.0040 6.1253 6.2510 6.2109 6.3030 6.3248 6.3895 6.3797 6.3340 6.3625 6.4187 6.4312 6.4970 6.5619 6.5913 7.2770 7.8836 0.2785 2.1656 3.9565 0.5587 0.1538 3.0260 7.4918 1.3423 0.4085 3.6113 3.6150 1.1875 6.6485 0.9414 15.2056 0.2233 0.7897 0.4217 0.9415 1.5982 12.9817 7.3635 6.6181 2.3795 2.6692 10.5661 4.4693 0.9261 0.4369 0.0432 26.8954 1.4682 11.2121 47.7092 5.2574 32.0508 0.5577 3.7907 24.9215 2.1054 3.2439 0.5063 22.9811 2.8947 15.8323 23.6645 48.9761 6.2911 117.5315 44.3185 42.0684 2.2279 50.2686 0.5616 7.1264 48.4011 3.6711 3.1303 0.6069 5.8892 0.8933 36.7109 0.1835 6.6244 0.7499 3.5121 7.9833 41.3450 1.9621 3.6998 9.2583 0.9077 21.0249 49.6727 14.6554 10.2211 0.5795 0.2298 12.3668 1.7287 1.9637 146.7937 349.9456 159.3425 2.0250 63.6074 0.9386 40.6157 51.0224 561.4561 0.7961 21.0112 39.7345 7.4576 19.8929 21.9544 11.2003 2.8796 145.0091 93.2541 139.0247 106.2893 16.8534 792.8363 744.3395 91.4774 22.3299 145.1501 68.0923 151.9816 39.1452 83.3793 22.5483 105.2328 36.9544 21.2753 14.6046 21.2374 20.8928 8.3097 3.8914 17.9072 17.1970 12.2492 6.6253 26.0053 6.0283 20.0772 1.9638 6.9987 138.0762 13.9000 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.01 0.15 0.00 0.01 -0.08 -0.01 0.01 -0.04 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.02 -0.15 0.00 0.03 -0.16 0.00 0.01 -0.09 0.00 0.01 -0.11 0.00 0.01 -0.07 0.02 -0.01 0.04 -0.03 0.00 0.00 -0.01 0.01 -0.12 0.00 -0.01 0.07 0.07 -0.01 0.08 0.00 0.02 -0.11 0.02 -0.02 0.14 0.09 -0.02 0.15 0.06 -0.02 0.18 0.00 0.03 -0.09 0.01 0.04 -0.14 -0.01 0.01 0.02 0.00 0.04 -0.07 -0.02 0.00 0.09 -0.01 0.01 0.05 -0.10 -0.16 0.15 -0.03 0.00 -0.01 -0.02 -0.01 0.04 -0.08 0.00 -0.01 -0.01 0.02 -0.12 0.00 0.02 -0.13 -0.02 -0.01 -0.13 0.00 0.02 -0.17 -0.04 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