Gaussian 09 GINC-KIMIK2070 CBGUSER 000232198 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 326.19569999999976 0 1 AuxInfo=1/0/N:21,22,18,16,17,25,23,24,19,20,10,9,14,15,13,11,12,8,7,6,5,3,4,1,2/E:(1,2)(4,5)(7,8)(9,10)(16,17)(22,23)(24,25)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:48OOO1O1O1O1NCCCC3C3C3C3C3CCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s3s8;s2s4s8;s5s10;s6s7;s13;s1;s2;s14;s15;s15;s16;s17;s19;s20;s23s24;s9;s9;s10;s10;s7;s16;s16;s17;s17;s18;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29592.inp" -scrdir="/scratch/" chk=000232198.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 000232198 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 13 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 11 16 12 17 11 12 13 14 8 14 30 9 11 12 10 26 27 13 28 29 15 18 19 20 21 31 32 22 33 34 35 36 37 23 38 24 39 40 41 42 43 44 45 25 46 25 47 48 1.3584 1.4705 1.3741 1.4688 1.2058 1.2023 1.2123 1.2155 1.4748 1.4081 1.0214 1.5422 1.5618 1.5479 1.5277 1.1174 1.1179 1.5152 1.1131 1.1112 1.4986 1.5017 1.4016 1.4039 1.512 1.106 1.1039 1.512 1.1051 1.1052 1.1001 1.0968 1.1036 1.3974 1.0891 1.3972 1.0938 1.0961 1.1006 1.0995 1.0974 1.1017 1.0973 1.3995 1.0886 1.3982 1.0891 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 11 12 8 8 14 7 7 7 9 9 11 8 8 8 10 10 26 9 9 9 13 13 28 1 1 3 2 2 4 5 5 10 6 6 7 13 13 19 1 1 1 21 21 31 2 2 2 22 22 33 14 14 14 35 35 36 15 15 23 15 15 24 16 16 16 40 40 41 17 17 17 43 43 44 19 19 25 20 20 25 23 23 24 1 2 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 16 17 14 30 30 9 11 12 11 12 12 10 26 27 26 27 27 13 28 29 28 29 29 3 8 8 4 8 8 10 15 15 7 18 18 19 20 20 21 31 32 31 32 32 22 33 34 33 34 34 35 36 37 36 37 37 23 38 38 24 39 39 40 41 42 41 42 42 43 44 45 44 45 45 25 46 46 25 47 47 24 48 48 118.0363 117.6875 122.924 115.9439 121.0393 113.2338 107.1691 110.3751 111.2871 108.1525 106.42 113.0227 109.4664 108.69 110.8236 109.9335 104.5416 111.9211 110.9099 109.5874 108.9972 109.9974 105.2125 124.3992 109.6094 125.9908 122.8784 109.4482 127.6467 122.3921 120.9993 116.6069 121.6693 124.4829 113.8478 122.4528 117.8184 119.7242 109.5894 100.1469 108.3561 113.5835 113.1743 111.0898 109.7515 100.5483 108.3035 113.5644 112.8272 111.0383 111.7922 113.2339 109.7012 107.9903 106.6385 107.1718 119.9867 120.5659 119.4459 120.1775 119.2909 120.5306 111.5893 111.4078 111.4688 107.6133 107.7492 106.7759 111.4201 111.3581 112.0073 107.0981 107.6479 107.0495 120.1305 119.9431 119.9263 119.9203 119.9337 120.1456 120.0562 119.9451 119.9986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 11 11 11 17 17 12 12 12 14 14 14 30 30 30 8 8 30 30 7 7 7 11 11 11 12 12 12 7 7 9 9 12 12 7 7 9 9 11 11 8 8 8 26 26 26 27 27 27 9 9 28 28 29 29 5 5 10 10 6 6 6 7 7 7 13 13 20 20 13 13 19 19 1 1 1 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 15 15 38 38 15 15 39 39 19 19 46 46 20 20 47 47 1 1 1 1 1 2 2 2 2 2 7 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 11 11 16 16 16 12 12 17 17 17 8 8 8 8 8 8 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 3 8 21 31 32 4 8 22 33 34 9 11 12 9 11 12 6 18 6 18 10 26 27 10 26 27 10 26 27 1 3 1 3 1 3 2 4 2 4 2 4 13 28 29 13 28 29 13 28 29 5 15 5 15 5 15 19 20 19 20 35 36 37 35 36 37 23 38 23 38 24 39 24 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 48 1.808 -178.4853 76.442 -163.8814 -47.4882 3.6736 -178.0778 76.9488 -163.1218 -46.6204 -51.5547 71.5482 -172.9617 131.921 -104.9761 10.514 2.3601 -177.741 178.7121 -1.3889 -54.5008 -178.5479 67.8301 -175.3001 60.6528 -52.9692 68.1481 -55.8991 -169.5211 -137.6474 42.0535 -13.3496 166.3513 104.2569 -76.0422 27.6547 -154.203 -96.7214 81.4209 143.614 -38.2436 -153.5669 -31.6033 84.1251 -30.267 91.6966 -152.575 84.8001 -153.2363 -37.5079 13.1509 -166.3757 -109.9024 70.5709 135.2246 -44.3021 153.785 -25.43 -26.6813 154.1038 -112.668 125.0814 5.4121 67.4363 -54.8143 -174.4836 -179.6521 -0.0995 -0.4516 179.101 -179.9761 0.392 0.7867 -178.8452 169.1599 -70.5301 48.6344 58.097 178.4069 -62.4285 -69.7791 50.5308 169.6954 172.3381 -68.1555 51.6868 60.6959 -179.7976 -59.9554 -66.7863 52.7201 172.5624 -0.1363 179.8572 -179.6939 0.2996 -0.5317 179.7076 179.0956 -0.6651 0.3938 -179.7541 -179.5996 0.2524 -0.0593 -179.9112 179.7009 -0.151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 288 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 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 98497 LenC2= 16225 LenP2D= 49338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 9.44D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00164 0.00182 0.00315 0.00343 0.00467 0.00542 0.00576 0.00628 0.00759 0.00789 0.00957 0.01186 0.01674 0.01992 0.02036 0.02056 0.02071 0.02092 0.02100 0.02104 0.02108 0.02115 0.02121 0.02233 0.03245 0.03538 0.03592 0.03718 0.04224 0.04391 0.04677 0.05131 0.05156 0.05309 0.05469 0.05529 0.05642 0.05651 0.05689 0.05843 0.05878 0.05983 0.06981 0.07627 0.08125 0.08284 0.09424 0.11584 0.11658 0.12028 0.12573 0.13702 0.13745 0.15103 0.15562 0.15845 0.15970 0.15994 0.16000 0.16000 0.16000 0.16002 0.16006 0.16011 0.16024 0.16036 0.16207 0.16346 0.16755 0.17485 0.21780 0.21888 0.21999 0.22020 0.22161 0.22657 0.22995 0.23486 0.23963 0.24779 0.24987 0.25004 0.25053 0.25212 0.25309 0.25898 0.26044 0.26231 0.26583 0.27089 0.29109 0.29934 0.30888 0.31155 0.31264 0.31660 0.31877 0.32064 0.32337 0.32428 0.32553 0.32965 0.33052 0.33125 0.33137 0.33268 0.33341 0.33492 0.33645 0.33722 0.33749 0.33975 0.33993 0.34072 0.34140 0.34375 0.34861 0.34925 0.34943 0.34990 0.35760 0.35961 0.36695 0.41554 0.41759 0.43172 0.44116 0.45288 0.45710 0.45889 0.46849 0.50857 0.54026 0.82106 0.95942 1.00648 1.02790 RFO step: Lambda=-9.85549223D-09. 1 2 0.00078199 0.00000031 0.00000020 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 A80 A81 A82 A83 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 2.59774 2.83443 2.63609 2.83866 2.36342 2.35805 2.39145 2.39887 2.78235 2.61797 1.93181 2.94317 2.97064 2.92827 2.90453 2.08042 2.08133 2.89550 2.09818 2.09587 2.84614 2.87913 2.68581 2.68650 2.89194 2.08072 2.08573 2.89033 2.08152 2.08593 2.08698 2.08557 2.08395 2.66725 2.06941 2.66144 2.06958 2.08990 2.08379 2.08496 2.08950 2.08346 2.08462 2.67312 2.07035 2.67648 2.07010 2.07086 2.03255 2.03581 2.11428 2.03623 2.10802 1.96556 1.88600 1.91773 1.96272 1.89841 1.82836 1.95922 1.89423 1.88297 1.92811 1.92802 1.86833 1.96009 1.93885 1.92562 1.88665 1.89654 1.85225 2.18402 1.95155 2.14605 2.15935 1.95950 2.16428 2.11224 2.10168 2.06927 2.12577 2.13957 2.01781 2.14099 2.06409 2.07810 1.92878 1.80033 1.88768 1.96153 1.95273 1.92570 1.92480 1.80601 1.88610 1.96342 1.94975 1.92713 1.89990 1.97927 1.90486 1.89849 1.87372 1.90473 2.10098 2.10020 2.08200 2.10417 2.05850 2.12051 1.91136 1.93531 1.93490 1.88911 1.89087 1.90116 1.91041 1.93542 1.93917 1.88747 1.89091 1.89919 2.09595 2.09399 2.09325 2.09439 2.09465 2.09415 2.09277 2.09449 2.09593 -0.02898 -3.11179 1.48828 -2.69471 -0.65471 0.08254 -3.06955 1.48632 -2.69319 -0.64947 -1.23839 0.94024 2.92560 2.13819 -1.96637 0.01899 0.07062 -3.06225 2.96761 -0.16526 -1.02322 3.12378 1.10508 3.12396 0.98778 -1.03093 1.10693 -1.02926 -3.04796 -2.48129 0.71760 -0.30097 2.89792 1.75792 -1.32638 -0.01091 3.12015 -2.16984 0.96122 2.01118 -1.14094 3.07268 -1.09515 0.95402 -1.09364 1.02171 3.07088 0.97025 3.08561 -1.14841 -0.01060 3.13116 -2.15564 0.98612 2.12462 -1.01680 -3.14132 0.00093 0.00010 -3.14083 -1.17615 2.99124 0.86388 1.95664 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0.00003 -0.00002 -0.00002 0.00009 0.00008 0.00008 0.00007 0.00006 0.00007 0.00006 0.00006 0.00006 0.00022 0.00020 0.00020 0.00021 0.00019 0.00019 0.00020 0.00018 0.00018 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00006 -0.00006 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00009 -0.00008 -0.00001 0.00011 0.00000 -0.00005 0.00004 0.00000 0.00000 -0.00004 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00004 -0.00003 -0.00005 0.00008 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00009 -0.00003 0.00002 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00010 -0.00002 -0.00012 -0.00011 -0.00011 -0.00005 -0.00010 0.00001 0.00002 0.00002 -0.00014 -0.00020 -0.00010 -0.00061 -0.00067 -0.00056 -0.00023 -0.00020 0.00024 0.00028 0.00004 -0.00001 0.00003 0.00011 0.00006 0.00009 0.00009 0.00004 0.00008 0.00024 0.00032 0.00013 0.00021 0.00009 0.00017 0.00084 0.00079 0.00091 0.00085 0.00091 0.00086 -0.00048 -0.00044 -0.00044 -0.00045 -0.00041 -0.00041 -0.00043 -0.00040 -0.00039 -0.00010 -0.00003 -0.00012 -0.00005 -0.00012 -0.00005 -0.00015 -0.00018 -0.00022 -0.00025 0.00089 0.00082 0.00081 0.00085 0.00079 0.00078 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00020 0.00018 0.00017 0.00019 0.00018 0.00017 0.00019 0.00018 0.00017 0.00031 0.00029 0.00030 0.00031 0.00028 0.00029 0.00031 0.00028 0.00029 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 2.59773 2.83442 2.63609 2.83866 2.36342 2.35804 2.39145 2.39884 2.78235 2.61798 1.93180 2.94323 2.97058 2.92828 2.90453 2.08043 2.08133 2.89550 2.09818 2.09588 2.84614 2.87911 2.68581 2.68650 2.89193 2.08073 2.08573 2.89033 2.08152 2.08593 2.08696 2.08557 2.08396 2.66725 2.06941 2.66144 2.06958 2.08990 2.08379 2.08496 2.08950 2.08347 2.08462 2.67312 2.07035 2.67648 2.07010 2.07086 2.03255 2.03581 2.11425 2.03627 2.10812 1.96548 1.88599 1.91784 1.96272 1.89836 1.82840 1.95921 1.89423 1.88293 1.92815 1.92803 1.86832 1.96009 1.93885 1.92562 1.88667 1.89651 1.85225 2.18402 1.95159 2.14601 2.15929 1.95958 2.16426 2.11223 2.10169 2.06927 2.12577 2.13953 2.01785 2.14100 2.06408 2.07811 1.92878 1.80033 1.88768 1.96154 1.95273 1.92570 1.92481 1.80601 1.88609 1.96342 1.94974 1.92714 1.89988 1.97937 1.90483 1.89850 1.87368 1.90471 2.10098 2.10019 2.08202 2.10418 2.05850 2.12051 1.91136 1.93530 1.93491 1.88911 1.89088 1.90115 1.91041 1.93542 1.93920 1.88745 1.89091 1.89918 2.09595 2.09399 2.09324 2.09439 2.09465 2.09415 2.09277 2.09448 2.09593 -0.02908 -3.11181 1.48816 -2.69482 -0.65482 0.08250 -3.06965 1.48633 -2.69317 -0.64944 -1.23853 0.94004 2.92550 2.13758 -1.96704 0.01843 0.07039 -3.06245 2.96785 -0.16498 -1.02318 3.12377 1.10510 3.12407 0.98784 -1.03083 1.10702 -1.02922 -3.04789 -2.48104 0.71791 -0.30083 2.89812 1.75801 -1.32622 -0.01007 3.12094 -2.16893 0.96208 2.01209 -1.14009 3.07220 -1.09559 0.95358 -1.09409 1.02130 3.07047 0.96982 3.08521 -1.14880 -0.01070 3.13113 -2.15576 0.98607 2.12450 -1.01686 -3.14148 0.00075 -0.00012 -3.14108 -1.17526 2.99206 0.86469 1.95750 -0.15837 -2.28573 -3.13967 0.00234 0.00129 -3.13989 3.14018 -0.00114 -0.00081 3.14106 3.04789 -1.15173 0.96237 1.04714 3.13071 -1.03838 -1.13072 0.95285 3.06694 3.07054 -1.13166 0.98292 1.06412 -3.13808 -1.02349 -1.11478 0.96621 3.08079 -0.00063 3.14131 3.14054 -0.00070 -0.00033 3.14148 3.14098 -0.00039 -0.00051 3.14138 3.14073 -0.00056 0.00099 -3.14090 -3.14082 0.00047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.003127 0.000782 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.059191e-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 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 13 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 11 16 12 17 11 12 13 14 8 14 30 9 11 12 10 26 27 13 28 29 15 18 19 20 21 31 32 22 33 34 35 36 37 23 38 24 39 40 41 42 43 44 45 25 46 25 47 48 1.3747 1.4999 1.395 1.5022 1.2507 1.2478 1.2655 1.2694 1.4724 1.3854 1.0223 1.5575 1.572 1.5496 1.537 1.1009 1.1014 1.5322 1.1103 1.1091 1.5061 1.5236 1.4213 1.4216 1.5303 1.1011 1.1037 1.5295 1.1015 1.1038 1.1044 1.1036 1.1028 1.4114 1.0951 1.4084 1.0952 1.1059 1.1027 1.1033 1.1057 1.1025 1.1031 1.4146 1.0956 1.4163 1.0955 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 11 12 8 8 14 7 7 7 9 9 11 8 8 8 10 10 26 9 9 9 13 13 28 1 1 3 2 2 4 5 5 10 6 6 7 13 13 19 1 1 1 21 21 31 2 2 2 22 22 33 14 14 14 35 35 36 15 15 23 15 15 24 16 16 16 40 40 41 17 17 17 43 43 44 19 19 25 20 20 25 23 23 24 1 2 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 16 17 14 30 30 9 11 12 11 12 12 10 26 27 26 27 27 13 28 29 28 29 29 3 8 8 4 8 8 10 15 15 7 18 18 19 20 20 21 31 32 31 32 32 22 33 34 33 34 34 35 36 37 36 37 37 23 38 38 24 39 39 40 41 42 41 42 42 43 44 45 44 45 45 25 46 46 25 47 47 24 48 48 116.4567 116.6435 121.1393 116.6675 120.7809 112.6183 108.0596 109.8777 112.4557 108.7711 104.7573 112.255 108.5313 107.8861 110.4726 110.4673 107.0476 112.3047 111.0879 110.3299 108.0969 108.6639 106.1259 125.1351 111.8157 122.9596 123.7215 112.2713 124.0042 121.0225 120.4173 118.5602 121.7979 122.5883 115.6118 122.6699 118.2636 119.0666 110.511 103.1512 108.1562 112.3876 111.8833 110.3343 110.2827 103.4766 108.0655 112.4956 111.7125 110.4167 108.8562 113.4039 109.1405 108.7754 107.356 109.1331 120.3775 120.3325 119.29 120.5602 117.9435 121.4963 109.5131 110.885 110.8615 108.2382 108.3387 108.9287 109.4586 110.8912 111.1061 108.1442 108.3409 108.8156 120.0891 119.9765 119.9344 119.9999 120.0143 119.9858 119.9068 120.0053 120.0879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 11 11 11 17 17 12 12 12 14 14 14 30 30 30 8 8 30 30 7 7 7 11 11 11 12 12 12 7 7 9 9 12 12 7 7 9 9 11 11 8 8 8 26 26 26 27 27 27 9 9 28 28 29 29 5 5 10 10 6 6 6 7 7 7 13 13 20 20 13 13 19 19 1 1 1 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 15 15 38 38 15 15 39 39 19 19 46 46 20 20 47 1 1 1 1 1 2 2 2 2 2 7 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 11 11 16 16 16 12 12 17 17 17 8 8 8 8 8 8 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 3 8 21 31 32 4 8 22 33 34 9 11 12 9 11 12 6 18 6 18 10 26 27 10 26 27 10 26 27 1 3 1 3 1 3 2 4 2 4 2 4 13 28 29 13 28 29 13 28 29 5 15 5 15 5 15 19 20 19 20 35 36 37 35 36 37 23 38 23 38 24 39 24 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 -1.6604 -178.2925 85.2723 -154.3955 -37.5121 4.7293 -175.8721 85.1597 -154.3082 -37.2116 -70.9544 53.8718 167.6246 122.509 -112.6647 1.0881 4.0463 -175.4538 170.0315 -9.4687 -58.6263 178.9793 63.3162 178.9899 56.5954 -59.0677 63.4222 -58.9723 -174.6354 -142.1672 41.1153 -17.2441 166.0384 100.7213 -75.9962 -0.625 178.7716 -124.3226 55.074 115.2322 -65.3712 176.0515 -62.7476 54.6612 -62.6612 58.5397 175.9485 55.5914 176.7923 -65.7989 -0.6076 179.4021 -123.509 56.5007 121.7317 -58.2586 -179.9846 0.0532 0.0057 -179.9564 -67.3885 171.3852 49.4968 112.1073 -9.119 -131.0074 -179.8888 0.1349 0.0731 -179.9032 179.9178 -0.0666 -0.0458 179.9698 174.6198 -65.9998 55.1296 59.9856 179.366 -59.5046 -64.7965 54.5839 175.7133 175.9108 -64.8559 56.3002 60.9522 -179.8145 -58.6584 -63.8897 55.3437 176.4997 -0.036 179.9838 179.9405 -0.0397 -0.0187 179.9939 179.9651 -0.0222 -0.0293 179.988 179.9509 -0.0318 0.0566 -179.9607 -179.9561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 326.19569999999976 AuxInfo=1/0/N:21,22,18,16,17,25,23,24,19,20,10,9,14,15,13,11,12,8,7,6,5,3,4,1,2/E:(1,2)(4,5)(7,8)(9,10)(16,17)(22,23)(24,25)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:48OOO1O1O1O1NCCCC3C3C3C3C3CCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s3s8;s2s4s8;s5s10;s6s7;s13;s1;s2;s14;s15;s15;s16;s17;s19;s20;s23s24;s9;s9;s10;s10;s7;s16;s16;s17;s17;s18;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.546097 0.000000 2.269348 4.086811 0.000000 3.403511 2.264324 3.446766 0.000000 4.688529 4.926584 6.316341 4.709408 0.000000 3.608407 4.739026 3.712466 5.323591 5.266347 0.000000 3.507912 2.600325 2.866502 3.606055 5.131646 2.292849 0.000000 2.389223 2.387569 2.471113 2.472807 4.189032 2.855468 1.474840 0.000000 2.601523 3.232728 3.708360 3.204706 2.776876 2.917672 2.519553 1.542225 0.000000 4.127684 3.200399 4.988056 3.908465 2.394457 3.524110 3.001211 2.560350 1.527743 0.000000 1.358403 3.610476 1.205795 2.885995 5.123206 3.185245 2.444211 1.561775 2.562507 3.936929 0.000000 3.287228 1.374089 3.128963 1.202260 4.443822 4.353500 2.482099 1.547904 2.502384 3.078245 2.490356 0.000000 4.913365 4.356330 6.199983 4.705241 1.212298 4.730063 4.497585 3.851612 2.521525 1.515168 5.057158 4.164889 0.000000 3.959000 3.949351 3.479335 4.912116 5.586541 1.215483 1.408066 2.532835 3.071903 3.485255 3.131058 3.824923 4.902277 0.000000 6.368399 5.229251 7.524586 5.958825 2.363634 5.636701 5.474884 5.106526 3.885156 2.564245 6.424995 5.349746 1.498586 5.745710 0.000000 1.470470 5.848654 2.747780 4.449237 5.898221 4.619268 4.761103 3.780291 4.049472 5.576396 2.425965 4.551879 6.265857 5.068742 7.730414 0.000000 5.715072 1.468824 5.175354 2.725800 5.760961 6.204639 4.026522 3.772486 4.536211 4.362510 4.824973 2.433343 5.260275 5.373387 5.973273 6.922484 0.000000 5.380250 4.677076 4.491511 6.024494 6.863597 2.408210 2.438794 3.840815 4.484766 4.613190 4.424544 4.889035 6.034242 1.501737 6.636306 6.393369 5.952444 0.000000 7.097021 5.069454 7.886390 6.283279 3.598604 5.921938 5.494260 5.427892 4.504223 2.991915 6.897354 5.542166 2.542541 5.785287 1.401619 8.528449 5.678765 6.401172 0.000000 7.233264 6.581187 8.633732 7.097308 2.829998 6.610071 6.738336 6.291801 4.928673 3.798067 7.486976 6.592805 2.486009 6.891778 1.403881 8.493974 7.289199 7.806648 2.426251 0.000000 2.437108 6.050510 3.159419 4.245477 6.541121 5.869998 5.522955 4.418746 4.880692 6.359597 3.083680 4.711388 6.999126 6.112682 8.494480 1.512047 6.862086 7.388822 9.266238 9.290299 0.000000 6.122597 2.438199 5.096964 3.161155 7.058448 6.827091 4.551999 4.411449 5.505215 5.609875 5.089829 3.094993 6.626325 5.906067 7.431485 7.126349 1.512046 6.340603 7.144002 8.755624 6.863888 0.000000 8.470931 6.319824 9.246238 7.629519 4.761190 7.078836 6.759410 6.798613 5.878574 4.369809 8.274224 6.895610 3.815631 6.946041 2.423818 9.893159 6.798404 7.392500 1.397351 2.796124 10.653829 8.258957 0.000000 8.585061 7.586671 9.890260 8.314111 4.213458 7.660727 7.802546 7.505750 6.209537 4.956625 8.771015 7.765750 3.780051 7.888507 2.428007 9.863079 8.192795 8.634497 2.801267 1.397235 10.675144 9.687665 2.423615 0.000000 9.133339 7.474538 10.163116 8.546480 5.007988 7.866843 7.811283 7.723289 6.609595 5.186346 9.117602 7.895982 4.298126 7.911788 2.800400 10.494784 7.978932 8.449748 2.423748 2.419983 11.294000 9.467030 1.399514 1.398243 0.000000 2.428122 3.670143 4.001801 2.973198 2.354005 3.879350 3.468859 2.185288 1.117358 2.190013 2.807672 2.698257 2.594968 4.121245 4.088397 3.761852 4.767828 5.561404 4.922769 4.964500 4.406552 5.727042 6.290107 6.323709 6.888077 0.000000 2.518184 4.209700 3.831638 4.157303 3.173376 2.286703 2.834857 2.175539 1.117862 2.179011 2.733333 3.467711 2.989245 2.871961 4.254067 3.812342 5.579302 4.328569 4.970358 5.123847 4.931545 6.470646 6.270854 6.392072 6.883885 1.767861 0.000000 4.609924 2.367022 5.093220 3.519257 3.045434 4.121036 2.956267 2.640737 2.187897 1.113120 4.167085 2.643873 2.152393 3.753764 2.908712 6.077446 3.380319 4.693682 2.922269 4.273585 6.670777 4.713149 4.284602 5.299600 5.303645 2.762057 3.074919 0.000000 4.640928 3.738550 5.303157 4.784833 3.182916 3.039653 2.945613 3.012245 2.169571 1.111210 4.351866 3.802807 2.163810 3.018893 2.732979 6.054598 4.974832 3.956028 2.906103 3.922032 7.002304 6.164534 4.152810 4.915989 5.009225 3.066937 2.378991 1.767188 0.000000 4.280092 2.206817 3.245035 3.650925 5.765215 3.204089 1.021442 2.129935 3.315516 3.563197 3.075066 2.526479 5.059419 2.123487 5.919397 5.483440 3.468371 2.590436 5.733217 7.256993 6.057230 3.837150 6.942370 8.243966 8.107019 4.188943 3.796956 3.199597 3.531675 0.000000 1.989627 6.507580 3.755379 5.105613 5.671081 4.902589 5.387805 4.357865 4.240259 5.718573 3.230880 5.208712 6.182134 5.557912 7.623629 1.106025 7.611858 6.941987 8.563457 8.221261 2.201761 7.968158 9.888889 9.593855 10.350798 3.824448 3.837602 6.371928 6.189606 6.208660 0.000000 2.098407 6.221636 2.566723 5.087240 6.670197 4.413599 4.766434 4.090898 4.549667 6.054661 2.621544 5.026565 6.901303 4.866977 8.317482 1.103912 7.363076 6.046105 9.027982 9.126879 2.195140 7.453052 10.377870 10.462918 11.030339 4.500404 4.174721 6.554765 6.367163 5.472684 1.822247 0.000000 6.504705 1.993218 5.967997 3.732241 6.025488 6.467689 4.347991 4.361800 4.984396 4.487316 5.590133 3.244200 5.348799 5.569924 5.796883 7.789441 1.105075 5.953885 5.253778 7.130963 7.851009 2.200790 6.230432 7.879248 7.487608 5.350028 5.995191 3.402426 4.941625 3.708032 8.439034 8.188540 0.000000 5.747010 2.097282 5.566997 2.518964 5.356523 6.690991 4.656156 4.076644 4.585883 4.417813 5.077309 2.617581 5.035576 6.008869 5.781144 6.926536 1.105218 6.764925 5.641867 6.997711 6.753083 2.191903 6.763732 7.932222 7.830061 4.569185 5.689314 3.491567 5.214821 4.282365 7.526406 7.515804 1.821979 0.000000 5.599063 4.924317 4.281071 6.173720 7.664952 3.096305 2.799984 4.190243 5.118091 5.424449 4.510891 5.113133 6.897135 2.166089 7.589346 6.461121 6.101627 1.100063 7.346185 8.798398 7.340591 6.223401 8.364623 9.661459 9.466391 6.129099 5.016074 5.406861 4.898469 2.725427 7.138085 5.994943 6.178208 6.988092 0.000000 6.035691 4.459353 5.180989 6.151615 6.894603 3.171501 2.728940 4.161792 4.744731 4.540312 5.036057 4.967865 5.934909 2.181252 6.342443 7.173867 5.606020 1.096847 5.888344 7.562835 8.089874 6.082267 6.778963 8.271549 7.923926 5.840734 4.769522 4.432444 3.830471 2.601163 7.723420 6.933287 5.415276 6.469577 1.777229 0.000000 5.936143 5.700234 5.234229 6.974475 7.317242 2.564007 3.371988 4.663602 5.083234 5.181998 5.142982 5.848497 6.490422 2.142544 6.995096 6.858048 7.003845 1.103581 6.794770 8.047250 7.990361 7.439611 7.684741 8.807292 8.643297 6.162918 4.712958 5.424485 4.376972 3.664451 7.295188 6.428250 6.970608 7.782339 1.767271 1.770794 0.000000 6.760953 4.195512 7.263256 5.681675 3.924146 5.502514 4.754006 4.833971 4.187502 2.681598 6.368317 4.851214 2.778907 5.162872 2.168728 8.224759 4.790300 5.681193 1.089146 3.418040 8.910213 6.217570 2.152949 3.890340 3.406678 4.739543 4.774906 2.286220 2.577976 4.853174 8.397926 8.666226 4.292806 4.898603 6.559253 5.086920 6.191285 0.000000 6.989064 6.979643 8.623112 7.165892 2.540907 6.739274 7.032251 6.412865 4.944007 4.096877 7.437739 6.778565 2.664404 7.170197 2.161001 8.136446 7.737912 8.223881 3.413421 1.093831 8.929284 9.163252 3.889831 2.168299 3.415260 4.791189 5.034117 4.731129 4.344518 7.651685 7.740580 8.825407 7.720934 7.365520 9.193886 8.112821 8.441330 4.317788 0.000000 3.395819 7.138124 4.068422 5.289000 7.420292 6.734827 6.553288 5.491776 5.895831 7.386487 4.110961 5.802086 7.957265 7.053747 9.454410 2.169623 7.912939 8.301383 10.283128 10.176259 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2.151403 7.853963 6.357770 6.485270 1.104381 7.843395 9.017134 7.381194 6.802958 8.981308 10.020745 10.007344 6.271339 5.048372 6.404561 5.129337 3.252039 6.980753 5.760124 6.569965 7.307552 0.000000 5.945089 4.272949 4.699126 6.047971 6.804679 3.363253 2.577902 4.050242 4.870629 4.919921 4.773999 4.802077 6.105345 2.207954 6.762601 6.984416 5.500150 1.103634 6.495042 8.006144 7.898515 6.125122 7.535722 8.869735 8.663373 5.909020 4.850981 5.348613 4.046024 2.305671 7.630917 6.631070 5.366707 6.300276 1.795063 0.000000 5.990793 5.553879 5.169379 6.891913 6.454818 2.716797 3.244113 4.546090 4.971996 5.136697 5.091164 5.709972 6.001804 2.153876 6.723972 6.939852 6.935738 1.102777 6.738458 7.770500 8.119672 7.599000 7.780780 8.688152 8.695299 6.028026 4.556758 5.874850 4.286775 3.508604 7.371572 6.523077 6.929527 7.609849 1.778310 1.797760 0.000000 6.807792 4.695187 7.229094 5.236383 4.061005 6.150844 4.751880 4.795526 4.157096 2.641328 6.346894 4.750077 2.805913 5.535765 2.188888 8.307355 5.354985 6.070362 1.095082 3.447953 8.952979 6.851608 2.168814 3.923384 3.435763 4.705406 4.727543 2.347997 2.380249 4.687410 8.609922 8.733071 5.192261 5.149921 7.130551 5.692536 6.174721 0.000000 7.316772 7.785312 8.826349 7.176223 2.456625 7.148134 7.020775 6.562989 5.082596 4.196316 7.635090 7.078484 2.672256 7.317295 2.163244 8.567399 8.688692 8.240563 3.431523 1.095175 9.433194 10.000381 3.920663 2.189650 3.449129 5.113519 5.034486 4.617719 4.628921 7.547927 8.305597 9.194407 8.929716 8.265952 9.239125 8.414682 8.014289 4.339350 0.000000 3.443571 6.927878 4.150762 5.501939 7.958076 6.392141 6.646485 5.597408 6.082195 7.548463 4.188512 5.851699 8.334761 6.922862 9.790438 2.166951 7.574386 8.208723 10.474072 10.656823 1.105929 7.143966 11.860795 12.020082 12.575016 5.549324 6.147341 7.742175 8.161856 7.243949 2.537656 2.562740 8.612836 7.604569 8.099026 8.775514 8.916131 10.038753 10.331572 0.000000 2.802713 5.296267 2.849639 4.083189 7.460639 5.644137 5.365886 4.358573 5.171822 6.541764 3.036928 4.358508 7.571678 5.872972 8.960416 2.181986 5.863751 7.102007 9.439110 9.996386 1.102692 5.369060 10.817459 11.304752 11.679987 4.778117 5.466470 6.595613 7.069903 5.800833 3.111960 2.517702 6.893671 5.981187 7.034800 7.502580 7.939974 8.865978 9.848737 1.789508 0.000000 2.716062 5.899791 3.987824 4.084691 6.697333 6.104080 5.952945 4.661123 4.942180 6.285492 3.594541 4.683698 7.015798 6.504205 8.408463 2.182160 6.471842 7.913182 9.077707 9.266147 1.103315 6.273804 10.429069 10.591285 11.122284 4.216568 5.229183 6.341842 7.042190 6.524017 2.553814 3.109393 7.540255 6.301890 8.035457 8.356101 8.619462 8.682153 8.986384 1.791147 1.795148 0.000000 6.838914 3.442700 5.716970 4.170295 9.044223 7.928058 5.842641 5.570639 6.712721 6.887473 5.925709 4.196059 8.270835 7.078220 8.908397 7.579012 2.165347 7.593997 8.434505 10.249335 7.072762 1.105716 9.398317 11.054917 10.671558 6.793196 7.650497 6.162378 6.999374 5.201752 8.549996 7.796411 2.543891 2.552662 7.813443 7.065275 8.605824 7.464545 10.736654 7.922578 6.173070 7.027097 0.000000 5.177942 2.789812 4.159361 2.912333 7.994099 6.679804 4.845273 4.304642 5.504236 6.020527 4.358640 3.033196 7.409750 6.030389 8.302121 5.819141 2.181186 6.804811 8.102534 9.614953 5.287926 1.102522 9.249527 10.598026 10.436269 5.480238 6.375668 5.462958 6.273078 4.465360 6.798691 6.067852 3.112545 2.518911 6.980198 6.518331 7.827857 7.209239 9.942856 6.151446 4.396849 5.286857 1.788135 0.000000 6.009008 2.724953 4.434730 4.054694 8.615444 6.595158 4.625913 4.649134 6.031514 6.380253 4.877121 3.622387 7.878828 5.700955 8.656595 6.724143 2.184355 6.082729 8.255895 10.049360 6.462709 1.103135 9.333784 10.950724 10.631218 6.318548 6.809999 5.902637 6.317837 3.951539 7.754256 6.725732 2.553274 3.109705 6.170388 5.600493 7.142576 7.244619 10.492170 7.309891 5.522317 6.670157 1.790853 1.793596 0.000000 9.264123 6.947137 9.709573 7.534582 5.837095 8.454503 7.151304 7.288941 6.588997 5.052725 8.841395 7.152871 4.742390 7.828696 3.449755 10.760128 7.328143 8.123667 2.176638 3.921389 11.386987 8.856294 1.095583 3.443139 2.178980 7.054536 7.070305 4.738425 4.772338 6.986548 11.001255 11.209068 6.938640 7.040242 9.205364 7.633680 8.057307 2.494607 5.016230 12.471024 11.312792 11.044332 9.283257 9.338864 9.277700 0.000000 9.673669 9.342395 10.979790 9.017724 4.883233 9.231904 8.848863 8.582994 7.235485 6.037337 9.835995 8.897647 4.687048 9.200671 3.449432 10.992244 10.048668 9.874642 3.923807 2.174167 11.798540 11.491551 3.443083 1.095452 2.181026 7.360347 7.305982 6.208224 6.229805 9.179075 10.794576 11.602348 10.066760 9.580828 10.944516 9.854104 9.562081 5.018828 2.528545 12.738527 12.128550 11.314691 12.095300 11.606057 12.011232 4.348088 0.000000 10.468349 8.996278 11.338242 9.154304 6.150940 9.761951 8.892826 8.863254 7.813020 6.350402 10.321233 8.918619 5.440492 9.401453 3.935212 11.910749 9.480878 9.818539 3.440910 3.439198 12.624106 11.001865 2.179966 2.182456 1.095854 8.117071 8.100023 6.246121 6.276763 8.945173 11.933725 12.449909 9.238405 9.068270 10.922541 9.522590 9.573510 4.338245 4.358613 13.655646 12.743386 12.184843 11.467568 11.342468 11.490131 2.509273 2.513207 0.000000 0.2886370 0.1150400 0.1070789 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= 284 284 284 284 284 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 98497 LenC2= 16028 LenP2D= 48535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.00D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 281 282 282 283 285 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1203.70048858470 -1203.50465028203 0.195838302674 -1204.07075073681 -0.566100454782 -1204.07447675142 -0.003726014613 -1204.23328672908 -0.158809977658 -1204.29863873685 -0.065352007767 -1204.30017337719 -0.001534640339 -1204.30070907765 -0.000535700467 -1204.30074977195 -0.000040694293 -1204.30075558832 -0.000005816375 -1204.30077100537 -0.000015417050 -1204.30077707412 -0.000006068748 -1204.30077437805 0.000002696072 -1204.30077765138 -0.000003273337 -1204.30077775437 -0.000000102982 -1204.30077775567 -0.000000001299 -1204.30077775580 -0.000000000137 -1204.30077775585 -0.000000000045 -1204.30077776 18 1.199918890311e+03 -7.366618363523e+03 2.686695354610e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 402653184 MDV= 402472691 LenX= 402472691 LenY= 402384634 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. 6.76203766e-01 -1.99962069e+00 -2.73454748e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012259883 0.007848713 0.004273577 0.006795389 -0.005130890 -0.017624887 -0.057781444 -0.031498569 -0.019306444 -0.026261058 0.020199970 0.061769183 -0.014740604 0.056047375 0.050015086 0.005806154 0.072805657 -0.013039421 0.003099597 -0.001824180 -0.003595382 -0.009121909 0.001997127 -0.005267922 0.001797407 0.018762103 0.004948374 -0.006233567 -0.007439467 -0.008772309 0.053404495 0.018056472 0.013453454 0.017035555 -0.004628909 -0.057530420 0.016708313 -0.049036298 -0.044310826 -0.008023130 -0.066049987 0.029183131 -0.007452269 0.004738381 0.003457871 0.004390480 0.009838872 -0.003114356 0.010803303 -0.004666352 0.000898882 -0.000737216 -0.004697202 -0.018737030 -0.004318975 -0.007222974 -0.003931434 0.001794517 0.009943226 0.004663430 -0.006874892 -0.005515615 0.008543095 -0.011094394 -0.002932976 0.004876267 0.002047890 -0.009254487 -0.002912886 0.004781087 0.008788606 0.002359907 0.010823956 -0.003644028 -0.002820366 0.001247134 -0.007601506 -0.005657556 0.000507948 -0.009609747 0.006318385 0.001518437 0.002439012 -0.000462361 0.001754696 -0.000461522 0.003518575 0.001451663 0.000471262 -0.003042395 -0.008029933 0.000937212 0.000121085 -0.001985677 0.001558772 0.000658617 -0.001582864 -0.003374086 0.006780271 -0.000343195 -0.002654129 0.000761058 -0.003416212 -0.001801882 0.002168431 0.003147607 -0.004102980 0.003362767 0.000157228 0.001526701 0.002362600 -0.003151950 -0.002531988 -0.000853981 -0.001711795 0.000317535 0.000336910 -0.003835821 0.005083808 -0.000172518 -0.000954822 -0.001081092 -0.002049576 0.003551182 0.002158180 0.001246257 0.002263035 -0.003888709 0.003010594 0.000628700 0.001606034 0.001266887 0.001295144 -0.002057868 -0.005092343 0.001349987 -0.004450003 -0.001356657 0.003185946 0.003007570 0.000275650 0.004044993 -0.000975143 -0.000979273 0.072805657 0.016967588 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1204.32951908813 -1204.32953468091 -0.000015592785 -1204.32953448222 0.000000198698 -1204.32953476166 -0.000000279447 -1204.32953478428 -0.000000022618 -1204.32953478796 -0.000000003681 -1204.32953478819 -0.000000000232 -1204.32953478822 -0.000000000031 -1204.32953478820 0.000000000029 -1204.32953479 9 1.198601744257e+03 -7.292495389651e+03 2.650502710692e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 402653184 MDV= 402472691 LenX= 402472691 LenY= 402384634 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. (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 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6.4745071,3.2493305,-9.7238376,-4.1998453,-6.1137599,3.4184887 C01 [X(C18H23N1O6)] 0.7670073 -2.4577068 0.3776123 @ -0.000006415 0.000001572 -0.000005940 -0.000001079 -0.000000038 0.000017953 0.000004339 0.000001907 -0.000000023 -0.000002605 -0.000008980 -0.000012256 -0.000000831 -0.000004344 -0.000002345 -0.000000517 -0.000028275 -0.000006365 -0.000013344 0.000002573 -0.000013891 -0.000030605 -0.000013539 -0.000003037 0.000019872 0.000003620 0.000003750 -0.000002870 0.000006096 -0.000002921 0.000011166 0.000004073 -0.000001887 0.000007495 0.000007615 0.000009686 0.000001791 0.000000978 0.000000520 0.000014168 0.000021856 -0.000003602 -0.000002403 0.000000219 0.000000159 0.000000877 -0.000005339 0.000000308 0.000000005 -0.000001279 0.000003298 0.000003016 -0.000001890 0.000027772 0.000002528 -0.000001958 0.000001185 0.000003935 -0.000001704 -0.000001046 -0.000002453 0.000002883 -0.000003773 0.000003971 -0.000002347 -0.000001392 -0.000002589 0.000001723 0.000001099 -0.000000809 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AuxInfo=1/0/N:21,22,18,16,17,25,23,24,19,20,10,9,14,15,13,11,12,8,7,6,5,3,4,1,2/E:(1,2)(4,5)(7,8)(9,10)(16,17)(22,23)(24,25)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:48OOO1O1O1O1NCCCC3C3C3C3C3CCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s3s8;s2s4s8;s5s10;s6s7;s13;s1;s2;s14;s15;s15;s16;s17;s19;s20;s23s24;s9;s9;s10;s10;s7;s16;s16;s17;s17;s18;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000232198 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H23NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.19569999999976 0 1 AuxInfo=1/0/N:21,22,18,16,17,25,23,24,19,20,10,9,14,15,13,11,12,8,7,6,5,3,4,1,2/E:(1,2)(4,5)(7,8)(9,10)(16,17)(22,23)(24,25)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:48OOO1O1O1O1NCCCC3C3C3C3C3CCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s3s8;s2s4s8;s5s10;s6s7;s13;s1;s2;s14;s15;s15;s16;s17;s19;s20;s23s24;s9;s9;s10;s10;s7;s16;s16;s17;s17;s18;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30856.inp" -scrdir="/scratch/" chk=000232198-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 000232198 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000181 0.000038 0.070058 0.017202 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.846975e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2239.0613441371 296 692 296 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 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 0 0 326.19569999999976 AuxInfo=1/0/N:21,22,18,16,17,25,23,24,19,20,10,9,14,15,13,11,12,8,7,6,5,3,4,1,2/E:(1,2)(4,5)(7,8)(9,10)(16,17)(22,23)(24,25)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:48OOO1O1O1O1NCCCC3C3C3C3C3CCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s3s8;s2s4s8;s5s10;s6s7;s13;s1;s2;s14;s15;s15;s16;s17;s19;s20;s23s24;s9;s9;s10;s10;s7;s16;s16;s17;s17;s18;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.493413 0.000000 2.330825 3.689810 0.000000 3.385562 2.331450 3.708355 0.000000 4.867671 5.976355 6.451347 5.197438 0.000000 3.430179 4.817157 3.223561 5.266545 5.019750 0.000000 3.585824 2.580618 2.860982 3.661013 4.996096 2.320351 0.000000 2.442744 2.446537 2.484868 2.474063 4.336129 2.822681 1.472354 0.000000 2.713321 3.555422 3.769856 3.008773 2.788322 3.153932 2.521377 1.557460 0.000000 4.234800 3.671292 5.031140 3.553067 2.438834 4.066145 3.029709 2.569302 1.537012 0.000000 1.374664 3.434258 1.250667 3.013531 5.240594 2.848791 2.464555 1.571994 2.601385 3.971714 0.000000 3.274746 1.394958 3.097234 1.247825 5.052757 4.325070 2.473964 1.549573 2.525880 3.044450 2.472514 0.000000 5.090646 5.170128 6.299646 4.743103 1.265502 4.947499 4.424830 3.936977 2.549077 1.532235 5.149940 4.465965 0.000000 3.918406 3.936799 3.181577 4.900285 5.309863 1.269427 1.385371 2.489314 3.183057 3.792264 2.951510 3.778870 4.928018 0.000000 6.562158 5.951551 7.621486 5.770507 2.408288 6.164426 5.463056 5.178579 3.946488 2.612024 6.522854 5.498779 1.506112 5.988020 0.000000 1.499919 5.690606 2.781360 4.516384 6.130739 4.318095 4.831711 3.840899 4.198285 5.726057 2.444726 4.543038 6.499749 4.965135 7.989524 0.000000 5.607856 1.502155 4.784916 2.779797 7.057800 6.305637 4.075027 3.840993 4.830612 4.800574 4.652210 2.466116 6.198415 5.414285 6.802736 6.682564 0.000000 5.392753 4.666352 4.277720 6.106709 6.487748 2.452768 2.462787 3.846747 4.580008 4.882230 4.333407 4.898500 5.977150 1.523569 6.801943 6.335370 6.025932 0.000000 7.226557 5.650875 7.921285 5.899381 3.704764 6.616619 5.511321 5.447320 4.533695 3.009550 6.942142 5.526816 2.568919 6.168937 1.421268 8.709765 6.333739 6.762324 0.000000 7.525779 7.344837 8.809330 6.976091 2.824596 7.181042 6.761105 6.424954 5.061396 3.902307 7.661851 6.808543 2.513405 7.159447 1.421636 8.874572 8.171943 7.970166 2.450367 0.000000 2.490034 5.874028 3.327202 4.419591 7.048335 5.617777 5.661941 4.544720 5.051762 6.492993 3.208304 4.759787 7.337745 6.056260 8.776253 1.530347 6.559500 7.390750 9.411396 9.695696 0.000000 5.831924 2.487716 4.651179 3.369348 8.189305 6.829913 4.781900 4.518286 5.739047 6.021597 4.855875 3.221097 7.455751 6.003316 8.200808 6.618297 1.529497 6.580410 7.820735 9.561039 6.247243 0.000000 8.634380 6.836294 9.300377 7.168682 4.866062 7.924777 6.819861 6.834036 5.944088 4.420953 8.343489 6.834114 3.855985 7.441254 2.457862 10.115161 7.364689 7.886064 1.411449 2.825807 10.797142 8.884743 0.000000 8.884030 8.290116 10.065297 8.076355 4.232834 8.399568 7.862542 7.634216 6.353798 5.069520 8.949042 7.905042 3.817805 8.278962 2.457755 10.254990 8.993492 8.941604 2.828355 1.408372 11.043506 10.448000 2.450468 0.000000 9.378208 8.071743 10.287058 8.162773 5.079427 8.730901 7.890625 7.812819 6.728380 5.280833 9.252124 7.918609 4.344711 8.405259 2.839358 10.817819 8.639366 8.906825 2.448488 2.446268 11.546776 10.146891 1.414554 1.416333 0.000000 2.454716 3.991870 4.033633 2.730597 2.784399 3.980151 3.448538 2.174300 1.100912 2.181302 2.796339 2.729857 2.828143 4.154404 4.248235 3.854679 5.065836 5.604094 4.973791 5.220201 4.528238 5.879954 6.353341 6.546082 7.032392 0.000000 2.740333 4.433218 3.926593 4.012740 2.679750 2.522625 2.779876 2.166198 1.101391 2.181595 2.806187 3.470778 2.772992 2.930006 4.213274 4.086107 5.799101 4.341194 4.972970 5.164240 5.212377 6.632839 6.353277 6.501947 7.012224 1.770881 0.000000 4.640366 3.222528 5.302448 3.044815 3.154558 4.908452 3.431866 2.857598 2.196187 1.110310 4.306089 2.721800 2.153472 4.468077 2.840412 6.122979 4.081993 5.491065 2.894764 4.178609 6.652826 5.404393 4.236811 5.198022 5.223741 2.532051 3.108450 0.000000 4.779081 3.646609 5.154775 4.178741 3.150758 3.783577 2.655725 2.781415 2.185629 1.109086 4.261160 3.384228 2.159971 3.283898 2.861645 6.255525 4.862444 4.108704 2.925848 4.196822 7.113085 6.115920 4.269241 5.221554 5.253263 3.099886 2.567270 1.773956 0.000000 4.384061 2.053718 3.324026 3.764980 5.686255 3.231868 1.022272 2.136335 3.273340 3.471407 3.157456 2.517552 4.940789 2.100908 5.789493 5.593214 3.448056 2.620804 5.586884 7.156557 6.248470 4.190785 6.809486 8.145293 7.997483 4.148374 3.705825 3.613897 2.972531 0.000000 2.052712 6.515514 3.774002 5.194022 5.932788 4.665451 5.486577 4.470213 4.470304 5.977602 3.259960 5.286083 6.507296 5.500710 8.009261 1.101071 7.548468 6.903777 8.883168 8.742134 2.199516 7.596263 10.268759 10.144529 10.840073 4.022362 4.185767 6.471370 6.577558 6.338102 0.000000 2.121246 5.902831 2.481605 5.127848 6.744956 4.008338 4.780643 4.089022 4.668689 6.189357 2.569092 4.930897 7.054790 4.687285 8.536204 1.103719 6.962425 5.909508 9.194372 9.468321 2.195280 6.800164 10.604956 10.840845 11.358592 4.558010 4.435099 6.658093 6.548581 5.524716 1.809741 0.000000 6.491479 2.059361 5.552706 3.759808 7.496619 6.725532 4.415546 4.486480 5.419613 5.139344 5.455247 3.285490 6.508900 5.698032 6.914939 7.623986 1.101493 6.066957 6.235000 8.298904 7.594980 2.200420 7.128786 8.988908 8.473061 5.796332 6.351452 4.405633 5.005822 3.612479 8.481469 7.839499 0.000000 5.682972 2.122090 5.289509 2.445217 6.749890 6.770968 4.613883 4.089662 4.791779 4.665144 4.950799 2.583154 5.915471 5.995289 6.460093 6.789008 1.103824 6.765220 6.035534 7.761733 6.574596 2.192478 7.030859 8.557626 8.237166 4.832385 5.847581 3.783593 4.933193 4.144676 7.568086 7.232793 1.811078 0.000000 5.638959 5.191159 4.207971 6.616884 7.380337 2.819903 3.127747 4.413392 5.322824 5.820965 4.551770 5.435106 6.952241 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5.354985 6.070362 1.095083 3.447953 8.952979 6.851608 2.168814 3.923384 3.435763 4.705406 4.727543 2.347997 2.380248 4.687410 8.609922 8.733072 5.192260 5.149920 7.130551 5.692536 6.174721 0.000000 7.316772 7.785312 8.826350 7.176223 2.456625 7.148134 7.020775 6.562990 5.082596 4.196316 7.635090 7.078484 2.672256 7.317295 2.163243 8.567400 8.688693 8.240563 3.431522 1.095175 9.433194 10.000382 3.920663 2.189650 3.449129 5.113520 5.034487 4.617719 4.628921 7.547927 8.305597 9.194408 8.929716 8.265952 9.239125 8.414682 8.014289 4.339350 0.000000 3.443571 6.927877 4.150762 5.501939 7.958076 6.392141 6.646484 5.597407 6.082195 7.548463 4.188511 5.851699 8.334761 6.922862 9.790438 2.166950 7.574385 8.208723 10.474071 10.656823 1.105929 7.143966 11.860795 12.020081 12.575016 5.549323 6.147340 7.742175 8.161855 7.243949 2.537655 2.562739 8.612836 7.604569 8.099025 8.775513 8.916131 10.038752 10.331572 0.000000 2.802712 5.296267 2.849639 4.083189 7.460639 5.644137 5.365886 4.358573 5.171821 6.541764 3.036927 4.358508 7.571678 5.872972 8.960416 2.181985 5.863751 7.102007 9.439110 9.996386 1.102691 5.369061 10.817458 11.304751 11.679986 4.778116 5.466469 6.595612 7.069903 5.800833 3.111959 2.517702 6.893671 5.981187 7.034799 7.502581 7.939974 8.865978 9.848737 1.789507 0.000000 2.716062 5.899791 3.987825 4.084691 6.697333 6.104080 5.952945 4.661123 4.942180 6.285492 3.594542 4.683699 7.015799 6.504206 8.408463 2.182161 6.471842 7.913182 9.077707 9.266148 1.103316 6.273805 10.429070 10.591284 11.122284 4.216568 5.229183 6.341841 7.042191 6.524017 2.553814 3.109393 7.540256 6.301890 8.035457 8.356102 8.619463 8.682153 8.986384 1.791147 1.795147 0.000000 6.838914 3.442701 5.716971 4.170295 9.044223 7.928058 5.842641 5.570639 6.712721 6.887472 5.925709 4.196059 8.270835 7.078220 8.908397 7.579013 2.165347 7.593997 8.434505 10.249335 7.072762 1.105716 9.398317 11.054916 10.671558 6.793196 7.650496 6.162378 6.999374 5.201752 8.549997 7.796412 2.543891 2.552662 7.813442 7.065276 8.605825 7.464545 10.736654 7.922578 6.173070 7.027097 0.000000 5.177942 2.789812 4.159362 2.912333 7.994099 6.679804 4.845273 4.304642 5.504236 6.020527 4.358640 3.033196 7.409750 6.030389 8.302121 5.819141 2.181185 6.804811 8.102534 9.614953 5.287926 1.102522 9.249527 10.598025 10.436268 5.480238 6.375668 5.462957 6.273078 4.465360 6.798692 6.067852 3.112545 2.518910 6.980198 6.518331 7.827857 7.209239 9.942856 6.151447 4.396850 5.286857 1.788135 0.000000 6.009008 2.724954 4.434731 4.054694 8.615445 6.595158 4.625913 4.649133 6.031514 6.380253 4.877121 3.622387 7.878828 5.700955 8.656595 6.724143 2.184354 6.082730 8.255895 10.049361 6.462709 1.103135 9.333784 10.950723 10.631218 6.318548 6.809999 5.902637 6.317838 3.951539 7.754256 6.725733 2.553275 3.109704 6.170387 5.600494 7.142576 7.244619 10.492170 7.309891 5.522317 6.670157 1.790854 1.793596 0.000000 9.264123 6.947137 9.709574 7.534582 5.837096 8.454503 7.151304 7.288941 6.588998 5.052725 8.841395 7.152871 4.742390 7.828696 3.449755 10.760129 7.328144 8.123667 2.176638 3.921389 11.386987 8.856294 1.095583 3.443139 2.178979 7.054537 7.070305 4.738426 4.772337 6.986548 11.001255 11.209069 6.938640 7.040243 9.205364 7.633680 8.057307 2.494607 5.016230 12.471024 11.312792 11.044332 9.283257 9.338863 9.277700 0.000000 9.673669 9.342395 10.979790 9.017724 4.883232 9.231904 8.848863 8.582994 7.235485 6.037336 9.835994 8.897647 4.687048 9.200671 3.449431 10.992244 10.048669 9.874642 3.923807 2.174166 11.798539 11.491552 3.443083 1.095453 2.181027 7.360348 7.305982 6.208224 6.229804 9.179076 10.794576 11.602348 10.066760 9.580828 10.944516 9.854104 9.562081 5.018829 2.528545 12.738527 12.128550 11.314691 12.095300 11.606056 12.011232 4.348089 0.000000 10.468348 8.996277 11.338242 9.154304 6.150940 9.761951 8.892826 8.863254 7.813020 6.350401 10.321233 8.918619 5.440492 9.401452 3.935212 11.910750 9.480878 9.818539 3.440910 3.439197 12.624105 11.001865 2.179965 2.182456 1.095854 8.117071 8.100023 6.246121 6.276763 8.945172 11.933726 12.449910 9.238405 9.068270 10.922541 9.522589 9.573509 4.338245 4.358613 13.655646 12.743385 12.184843 11.467568 11.342468 11.490131 2.509273 2.513208 0.000000 C18H23NO6 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 0 0 326.19569999999976 AuxInfo=1/0/N:21,22,18,16,17,25,23,24,19,20,10,9,14,15,13,11,12,8,7,6,5,3,4,1,2/E:(1,2)(4,5)(7,8)(9,10)(16,17)(22,23)(24,25)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:48OOO1O1O1O1NCCCC3C3C3C3C3CCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s3s8;s2s4s8;s5s10;s6s7;s13;s1;s2;s14;s15;s15;s16;s17;s19;s20;s23s24;s9;s9;s10;s10;s7;s16;s16;s17;s17;s18;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2886370 0.1150399 0.1070789 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 98497 LenC2= 16028 LenP2D= 48535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.00D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 280 282 283 283 284 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1203.71398905263 -1203.30439847189 0.409590580743 -1204.08682814186 -0.782429669974 -1204.10568204506 -0.018853903196 -1204.22091992543 -0.115237880372 -1204.32594692444 -0.105026999013 -1204.32821822957 -0.002271305130 -1204.32925481275 -0.001036583178 -1204.32934021149 -0.000085398743 -1204.32935638248 -0.000016170990 -1204.32951204533 -0.000155662844 -1204.32951452174 -0.000002476415 -1204.32951348842 0.000001033323 -1204.32951707557 -0.000003587150 -1204.32951732021 -0.000000244643 -1204.32951732558 -0.000000005371 -1204.32951732610 -0.000000000520 -1204.32951732614 -0.000000000037 -1204.32951732619 -0.000000000050 -1204.32951733 19 1.198601784912e+03 -7.292495230230e+03 2.650502583855e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285538 IEndB= 285538 NGot= 402653184 MDV= 402472199 LenX= 402472199 LenY= 402384142 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652404 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= 700000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 3.77D+02 1.12D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 1.98D+02 4.18D+00. 144 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 5.49D-01 7.87D-02. 144 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 2.06D-04 1.15D-03. 97 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 3.57D-08 1.54D-05. 10 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 4.35D-12 2.88D-07. 3 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 1.46D-15 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 7.46D-14 Solved reduced A of dimension 686 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.446 12.354 224.390 2.946 18.691 178.016 398.544 27.304 447.302 -7.873 66.217 309.046 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8204.900S 2017-12-20T14:35:45.000+01:00 -18.82986 -18.80509 -18.78033 -18.75862 -18.75265 -18.73120 -14.02967 -10.05070 -10.03182 -10.00242 -9.98907 -9.98577 -9.97555 -9.95278 -9.92463 -9.92345 -9.92293 -9.92081 -9.91821 -9.91525 -9.90911 -9.90635 -9.90243 -9.89701 -9.88956 -1.03018 -1.00936 -0.95297 -0.94819 -0.94697 -0.93079 -0.85449 -0.78931 -0.74377 -0.71825 -0.70808 -0.69544 -0.68796 -0.68099 -0.65658 -0.61734 -0.59721 -0.58211 -0.56332 -0.55151 -0.53729 -0.52328 -0.50382 -0.49559 -0.49175 -0.47305 -0.45678 -0.43890 -0.43353 -0.42517 -0.42187 -0.41762 -0.41196 -0.40973 -0.40705 -0.40133 -0.39843 -0.39229 -0.38923 -0.38539 -0.37578 -0.36619 -0.36266 -0.35896 -0.35325 -0.34944 -0.34723 -0.34048 -0.33991 -0.33459 -0.32367 -0.32135 -0.32013 -0.31868 -0.31232 -0.30738 -0.30649 -0.30103 -0.28741 -0.27879 -0.25519 -0.24794 -0.24065 -0.23695 -0.23080 -0.22140 -0.20194 -0.20182 -0.09601 -0.07259 -0.04973 -0.04138 -0.02085 -0.00907 0.02532 0.05421 0.06463 0.07824 0.08464 0.08981 0.09636 0.09907 0.10195 0.10531 0.11092 0.11787 0.12087 0.12124 0.12964 0.13479 0.13679 0.14591 0.15047 0.15099 0.15454 0.15825 0.15917 0.16027 0.16863 0.17120 0.17210 0.17575 0.17749 0.18400 0.18852 0.19337 0.20197 0.20312 0.20577 0.21154 0.22135 0.22509 0.22661 0.23695 0.24404 0.24997 0.25163 0.25820 0.26109 0.26420 0.26917 0.27163 0.27465 0.27658 0.27894 0.28031 0.28468 0.28745 0.29901 0.30127 0.30605 0.31630 0.31713 0.32500 0.32885 0.33402 0.34315 0.35151 0.35906 0.36358 0.36843 0.37348 0.37722 0.38243 0.38712 0.39767 0.40108 0.40498 0.40754 0.41270 0.42044 0.42881 0.43593 0.44142 0.45051 0.45692 0.46278 0.47053 0.47473 0.48391 0.49157 0.50121 0.51162 0.51975 0.52424 0.53363 0.54786 0.55845 0.56700 0.57050 0.58508 0.58851 0.60781 0.61277 0.62707 0.63708 0.64274 0.65947 0.67665 0.69709 0.71367 0.73533 0.74464 0.76962 0.77778 0.79317 0.79377 0.80630 0.82127 0.82384 0.84305 0.85115 0.85498 0.85932 0.87024 0.88413 0.88765 0.89574 0.90292 0.91522 0.92008 0.93376 0.93929 0.94804 0.96477 0.97218 0.97662 0.99688 1.00073 1.00720 1.03267 1.04400 1.05328 1.06505 1.07060 1.07448 1.07950 1.08118 1.09777 1.10855 1.11629 1.12401 1.13243 1.14838 1.15921 1.16926 1.17895 1.18876 1.21418 1.22963 1.24774 1.26187 1.29976 1.30286 1.31953 1.37543 1.41265 1.46944 1.49388 1.55727 1.66787 1.68054 1.71276 1.74307 1.77689 1.82431 22.30431 22.39205 22.43533 22.47241 22.49345 22.49771 22.53487 22.54324 22.58583 22.59817 22.61205 22.61665 22.62295 22.65877 22.67460 22.69138 22.70959 22.76754 31.53095 41.49198 41.51512 41.54427 41.56396 41.56858 41.58786 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 47 48 O O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.238050 -0.300314 -0.231934 -0.206142 -0.208785 -0.264785 -0.452595 0.159588 -0.430992 -0.533066 0.227112 0.155443 0.122869 0.256373 0.280693 -0.253525 -0.258682 -0.788449 -0.341780 -0.346810 -0.666200 -0.654020 -0.249434 -0.230312 -0.224656 0.270177 0.284239 0.241379 0.249921 0.347076 0.229380 0.238738 0.224245 0.241056 0.258563 0.214069 0.253824 0.244556 0.278876 0.216700 0.247735 0.234739 0.220779 0.253950 0.232826 0.228734 0.233775 0.233118 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 O O O O O O N C C C C C C C C C C C C C C C C C C -0.238050 -0.300314 -0.231934 -0.206142 -0.208785 -0.264785 -0.105519 0.159588 0.123424 -0.041767 0.227112 0.155443 0.122869 0.256373 0.280693 0.214593 0.206618 -0.061994 -0.097224 -0.067933 0.032974 0.053536 -0.020700 0.003463 0.008461 0.00000 5.41858135e-01 2.53305525e+00 2.49179295e-01 2.56445597e+02 1.23542892e+01 2.24390264e+02 2.94551076e+00 1.86910968e+01 1.78015997e+02 -7.6264 -5.4153 -0.0002 0.0001 0.0006 0.4856 12.5383 18.3315 23.1733 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2480 18.0638 23.0255 30.8740 41.3468 47.3010 51.7482 52.5738 69.1828 72.7274 92.2289 95.9643 100.1700 104.4587 118.2211 123.2677 154.3590 160.8620 193.5761 200.6512 208.8906 233.8988 254.0615 274.8062 290.2446 307.4003 309.3656 344.8586 355.2807 391.8521 401.2043 416.2680 423.1506 441.8583 478.9916 516.2625 535.7545 568.5371 578.7304 601.1989 613.7504 621.3277 648.5023 658.8300 697.7800 718.2592 736.9060 752.0426 756.1753 785.7685 813.2865 814.8946 819.1472 825.4487 844.7657 859.6770 901.4654 941.7611 958.0856 969.6401 983.1842 989.9519 991.3679 1006.0365 1007.6320 1012.1441 1018.0862 1028.5870 1041.8238 1055.6680 1082.8816 1091.5418 1094.7009 1097.6838 1122.4040 1152.3951 1156.1961 1159.1880 1165.5837 1173.1695 1187.8511 1212.0764 1215.8361 1266.9433 1275.1058 1276.6036 1293.7902 1297.2711 1317.3255 1351.7260 1352.3263 1356.3980 1383.9288 1387.3804 1392.2070 1395.2470 1433.3631 1436.5543 1447.0095 1456.5810 1457.7239 1459.3116 1460.0279 1462.6600 1463.2680 1472.2643 1479.5085 1482.3749 1484.3353 1572.0648 1600.0608 1610.5933 1613.8460 1625.6907 1643.2112 2960.3646 2994.5797 2996.6636 2996.9470 3012.3499 3033.7648 3036.3478 3055.7557 3090.2117 3092.7714 3094.7108 3097.7672 3097.7793 3106.5941 3123.3520 3123.5401 3124.8400 3127.7639 3137.8393 3149.3839 3158.3468 3169.0268 3538.5161 4.2707 5.5675 4.1566 4.1140 3.5388 3.3077 3.7946 4.4981 1.2452 5.4652 2.6707 3.9981 4.2341 4.3827 4.2594 3.7347 4.7685 3.4120 1.5212 1.4198 3.7054 2.9026 2.9045 3.4356 4.8415 2.9611 3.1315 5.4847 4.9907 5.6970 2.8185 3.2611 3.7403 3.6085 4.9287 4.3566 4.3251 2.2782 3.5391 3.9617 6.4158 1.7283 4.4600 3.3477 1.8291 3.7697 3.9007 3.6320 1.7010 2.0224 1.6559 1.5249 2.3738 2.8115 3.5122 1.2498 3.9634 1.4727 4.4338 2.8768 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