Gaussian 09 GINC-KIMIK2026 CBGUSER 000294784 EM64L-G09RevD.01 17-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 354.2719999999997 0 1 AuxInfo=1/0/N:24,26,25,9,11,21,22,19,20,8,16,14,23,15,12,10,13,18,17,7,4,2,3,6,5,1/E:(6,7)(8,9)(22,23)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:47SO1O1O1OONCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s7;s8;s7;s9;s10;s4s11s12;s10;s1;s12;s5s14;s6s16s17;s15;s15;s19;s20;s21s22;s23;s5;s6;s8;s8;s9;s9;s11;s11;s14;s16;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22255.inp" -scrdir="/scratch/" chk=000294784.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000294784 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 32 16 16 16 16 16 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 1 31.9720718 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 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 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 0 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 (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 R49 1 1 1 1 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 14 15 15 16 16 17 19 19 20 20 21 21 22 22 23 24 24 24 25 25 25 26 26 26 2 3 7 15 13 17 25 18 26 8 10 9 27 28 11 29 30 12 14 13 31 32 13 16 17 33 19 20 18 34 18 21 35 22 36 23 37 23 38 24 39 40 41 42 43 44 45 46 47 1.4498 1.4479 1.7426 1.7158 1.2117 1.3699 1.4518 1.3869 1.449 1.4865 1.4365 1.5347 1.1192 1.1134 1.5265 1.116 1.1084 1.4023 1.4125 1.515 1.1123 1.1083 1.4971 1.4111 1.3952 1.0919 1.4002 1.4011 1.3874 1.0924 1.4278 1.3947 1.0975 1.393 1.0963 1.4053 1.0885 1.4077 1.0884 1.4915 1.1015 1.0984 1.1002 1.0952 1.0955 1.0956 1.0944 1.0939 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A84 A85 A86 2 2 2 3 3 7 17 18 1 1 8 7 7 7 9 9 27 8 8 8 11 11 29 7 7 12 9 9 9 13 13 31 10 10 13 4 4 11 10 10 17 1 1 19 12 12 18 5 5 14 6 6 16 15 15 21 15 15 22 19 19 23 20 20 23 21 21 22 23 23 23 39 39 40 5 5 5 42 42 43 6 6 6 45 45 46 1 1 1 1 1 1 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 3 7 15 7 15 15 25 26 8 10 10 9 27 28 27 28 28 11 29 30 29 30 30 12 14 14 13 31 32 31 32 32 13 16 16 11 12 12 17 33 33 19 20 20 18 34 34 14 18 18 16 17 17 21 35 35 22 36 36 23 37 37 23 38 38 22 24 24 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 118.6647 104.375 110.6141 107.533 110.0801 104.4136 118.3007 117.0267 115.0549 120.1631 116.8022 114.0701 107.0385 108.5873 110.1161 110.5787 106.0867 112.4222 110.7451 109.2388 109.6445 109.4456 105.0775 124.8784 115.4752 119.6461 112.1585 109.4982 110.9123 108.539 109.5647 105.9511 125.1889 119.6175 115.1684 121.0812 120.723 117.9605 120.6746 120.3916 118.9295 120.1066 120.0219 119.8591 121.0293 118.1075 120.8545 113.0016 127.4764 119.5219 125.1758 115.3248 119.4982 120.2081 120.0283 119.7625 120.2109 119.9609 119.8267 120.0642 119.7664 120.1694 120.0643 119.9772 119.9586 119.5894 120.6353 119.7748 110.8558 113.0497 111.7695 106.9595 106.9415 106.9281 109.9235 110.1005 101.7727 110.9826 111.9394 111.7601 110.5832 110.2896 101.617 111.8635 111.0543 110.9939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2 2 3 3 15 15 2 2 3 3 7 7 25 25 17 17 17 26 26 18 18 18 1 1 1 10 10 10 1 1 8 8 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 7 7 14 14 7 7 12 12 9 9 31 31 32 32 10 10 16 16 10 10 13 13 10 10 33 33 1 1 20 20 1 1 19 19 12 12 34 34 5 5 14 14 15 15 35 35 15 15 36 36 19 19 37 37 20 20 38 38 21 21 21 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 7 7 7 7 7 7 15 15 15 15 15 15 17 17 25 25 25 18 18 26 26 26 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 8 10 8 10 8 10 19 20 19 20 19 20 14 18 42 43 44 16 17 45 46 47 9 27 28 9 27 28 12 14 12 14 11 29 30 11 29 30 11 29 30 13 31 32 13 31 32 13 31 32 13 16 13 16 17 33 17 33 4 12 4 12 4 12 4 11 4 11 18 34 18 34 5 18 5 18 21 35 21 35 22 36 22 36 6 17 6 17 6 16 6 16 23 37 23 37 23 38 23 38 22 24 22 24 21 24 21 24 39 40 41 39 40 41 52.3135 -159.7595 -74.5767 73.3504 168.4896 -43.5834 -153.3769 25.3432 -20.285 158.4351 94.8738 -86.4061 178.1677 -1.8192 63.0486 -59.5146 -178.1685 6.7401 -173.6672 58.9044 -65.3552 176.8725 72.6329 -49.431 -163.5619 -76.4125 161.5236 47.3927 -95.082 84.7229 52.3071 -127.888 75.4011 -47.636 -162.9007 -164.2426 72.7204 -42.5443 -47.3242 -170.3612 74.3741 -71.5916 167.8517 51.2751 52.0607 -68.4961 174.9273 166.828 46.2712 -70.3054 0.4306 178.5175 -179.3667 -1.2799 -179.2203 1.5419 0.5955 -178.6423 -113.9159 71.6188 7.1947 -167.2706 122.4594 -52.0059 133.3765 -52.1375 -44.7859 129.7002 1.0947 -177.835 179.3672 0.4375 -179.6951 0.2929 -0.4463 179.5417 179.3467 -0.2808 0.6246 -179.003 -179.3994 0.1422 -0.6761 178.8655 179.3724 -0.2046 -1.7273 178.6957 -0.1203 179.4971 179.8936 -0.489 -0.1172 179.8257 179.5113 -0.5457 0.22 -179.7914 -179.3222 0.6664 -0.3383 179.4224 179.7191 -0.5203 0.2869 -179.4758 -179.7017 0.5356 -110.4303 9.6582 130.3658 69.3299 -170.5816 -49.8739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 282 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 47 47 47 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= 20503 NPrTT= 103893 LenC2= 17876 LenP2D= 54996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 2.68D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00134 0.00189 0.00243 0.00589 0.00785 0.00938 0.01049 0.01100 0.01197 0.01553 0.01662 0.01852 0.01882 0.01937 0.01979 0.01996 0.02031 0.02045 0.02074 0.02087 0.02102 0.02103 0.02114 0.02127 0.02136 0.02165 0.02336 0.02474 0.02697 0.03177 0.03978 0.04619 0.04839 0.05290 0.05892 0.07173 0.07300 0.07981 0.08598 0.08930 0.09674 0.09981 0.09999 0.10083 0.10490 0.10634 0.10664 0.11023 0.11118 0.12681 0.12881 0.14974 0.15822 0.15881 0.15962 0.15967 0.15991 0.15998 0.16001 0.16001 0.16006 0.16010 0.16021 0.16060 0.16104 0.16158 0.16280 0.16439 0.16973 0.20101 0.21937 0.22030 0.22303 0.23334 0.23783 0.24035 0.24511 0.24829 0.24895 0.25005 0.25271 0.25514 0.25779 0.26971 0.28248 0.28729 0.29230 0.30597 0.31104 0.31687 0.32046 0.32322 0.32377 0.32510 0.32787 0.32819 0.33429 0.33559 0.33700 0.33871 0.33962 0.33997 0.34096 0.34113 0.34161 0.34211 0.34344 0.34485 0.34621 0.34877 0.34995 0.35181 0.35685 0.36723 0.38534 0.39158 0.40611 0.41128 0.41330 0.41880 0.42566 0.44238 0.44988 0.45455 0.45878 0.46568 0.47123 0.47918 0.49397 0.51647 0.59933 0.67330 0.95135 0.96577 RFO step: Lambda=-1.69657703D-08. 1 2 3 0.00171491 0.00000109 0.00000000 0.00000084 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 R49 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 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.09658 3.09506 3.98141 3.55155 2.40206 2.63706 2.79557 2.64549 2.77903 2.79878 2.68219 2.90965 2.08958 2.09822 2.90953 2.09029 2.09195 2.72874 2.69926 2.88061 2.08578 2.10115 2.85078 2.68508 2.65176 2.06498 2.65104 2.65514 2.65451 2.06815 2.71185 2.67090 2.06842 2.66551 2.06806 2.68077 2.07028 2.68781 2.07186 2.86799 2.09137 2.08442 2.08844 2.07919 2.08948 2.07974 2.08933 2.09024 2.07789 2.11092 1.82755 1.88165 1.94712 1.87484 1.79623 2.09879 2.05066 1.80468 1.89102 2.16507 2.07597 1.84339 1.83584 1.90308 1.92591 1.86813 1.99115 1.91864 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0.00015 0.00038 0.00023 -0.00006 -0.00009 -0.00012 -0.00008 -0.00011 -0.00014 -0.00005 -0.00008 -0.00011 0.00010 0.00010 0.00011 0.00014 0.00014 0.00015 0.00016 0.00016 0.00017 -0.00002 -0.00001 0.00014 0.00014 0.00000 0.00003 -0.00013 -0.00010 0.00008 0.00020 0.00005 0.00018 0.00008 0.00020 -0.00018 -0.00031 -0.00019 -0.00031 -0.00006 -0.00007 -0.00005 -0.00006 0.00008 0.00002 0.00005 -0.00001 -0.00002 -0.00006 0.00005 0.00000 0.00002 0.00004 -0.00005 -0.00003 -0.00005 -0.00006 -0.00004 -0.00004 0.00000 0.00001 0.00007 0.00007 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00003 0.00000 0.00001 0.00000 -0.00005 0.00000 -0.00005 0.00000 0.00005 0.00000 0.00005 0.00057 0.00055 0.00056 0.00052 0.00050 0.00051 -0.00002 0.00003 -0.00022 -0.00009 -0.00004 -0.00002 -0.00004 0.00004 -0.00001 0.00013 0.00003 0.00004 0.00000 -0.00002 0.00009 -0.00001 0.00000 0.00000 -0.00004 -0.00001 -0.00001 -0.00003 -0.00001 -0.00006 0.00004 0.00000 -0.00002 0.00000 0.00004 -0.00001 -0.00004 0.00001 0.00000 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0.00006 0.00004 0.00006 0.00004 0.00005 -0.00026 -0.00028 -0.00035 -0.00020 -0.00022 -0.00028 0.00084 0.00059 0.00074 0.00050 -0.00023 -0.00022 -0.00031 -0.00024 -0.00023 -0.00031 -0.00019 -0.00018 -0.00027 -0.00030 -0.00018 -0.00029 -0.00026 -0.00014 -0.00025 -0.00018 -0.00006 -0.00018 -0.00032 -0.00027 -0.00006 -0.00001 0.00009 0.00005 -0.00012 -0.00017 0.00092 0.00102 0.00079 0.00089 0.00102 0.00111 -0.00066 -0.00075 -0.00071 -0.00080 0.00013 0.00005 0.00017 0.00010 0.00016 0.00014 0.00020 0.00019 0.00000 -0.00008 0.00005 -0.00003 -0.00002 0.00004 -0.00007 -0.00001 -0.00013 -0.00011 -0.00005 -0.00003 -0.00002 -0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00007 0.00007 0.00005 0.00005 -0.00002 -0.00002 -0.00002 -0.00010 -0.00002 -0.00010 -0.00001 0.00008 0.00000 0.00008 0.00120 0.00115 0.00119 0.00112 0.00107 0.00110 3.09655 3.09509 3.98119 3.55146 2.40202 2.63705 2.79552 2.64553 2.77902 2.79891 2.68222 2.90969 2.08957 2.09821 2.90962 2.09028 2.09195 2.72874 2.69922 2.88060 2.08578 2.10112 2.85077 2.68502 2.65180 2.06498 2.65102 2.65514 2.65455 2.06814 2.71181 2.67090 2.06842 2.66552 2.06805 2.68076 2.07028 2.68781 2.07186 2.86799 2.09138 2.08442 2.08843 2.07920 2.08948 2.07973 2.08932 2.09023 2.07789 2.11079 1.82766 1.88186 1.94719 1.87490 1.79587 2.09883 2.05070 1.80464 1.89103 2.16502 2.07600 1.84335 1.83585 1.90309 1.92583 1.86820 1.99108 1.91872 1.87179 1.93181 1.88744 1.85687 2.26980 1.95831 2.05440 2.03615 1.92990 1.89855 1.85126 1.87368 1.86658 2.24946 2.05613 1.97759 2.06651 2.07740 2.13590 2.16187 2.06235 2.05884 2.06520 2.06285 2.15475 2.15975 2.01320 2.10939 2.02033 2.19992 2.06172 2.16296 2.04880 2.07130 2.05378 2.10087 2.12844 2.05433 2.10441 2.12416 2.11600 2.07938 2.08780 2.11537 2.08212 2.08569 2.07206 2.11089 2.10023 1.93589 1.94899 1.94357 1.87782 1.86916 1.88504 1.94064 1.92952 1.81943 1.91421 1.93865 1.91983 1.93581 1.93968 1.83154 1.91582 1.92074 1.91883 0.57596 2.90184 -1.73634 0.58954 2.54172 -1.41558 -2.58916 0.52359 -0.28830 2.82444 1.76847 -1.40197 2.55653 -0.63942 1.22879 -0.90181 -2.96420 0.03961 -3.08513 1.03379 -1.10260 3.10733 1.26184 -0.88138 -2.85406 -0.89311 -3.03632 1.27418 -1.65462 1.44605 0.46153 -2.72099 1.24789 -0.93385 -2.94569 -2.92199 1.17947 -0.83238 -0.87482 -3.05655 1.21479 -1.25552 2.91080 0.86596 0.91925 -1.19761 3.04073 2.94690 0.83003 -1.21481 -0.06744 3.07149 3.11696 -0.02730 -3.07831 0.08013 0.02789 -3.09685 -2.33861 0.89224 -0.18079 3.05006 1.81007 -1.24226 2.84760 -0.38378 -0.29142 2.76038 -0.00852 -3.10619 3.13081 0.03314 3.09978 0.00802 -0.05864 3.13279 3.12010 -0.00665 0.00899 -3.11776 -3.11908 -0.00305 -0.00793 3.10810 -3.07965 0.04489 0.01571 3.14024 -0.00391 -3.12957 3.08217 -0.04349 0.00066 3.13713 3.12716 -0.01955 -0.00281 3.13438 -3.11853 0.01866 -0.01071 3.12697 3.13603 -0.00948 0.01182 -3.12589 -3.12536 0.02012 -1.91148 0.18294 2.29183 1.22614 -2.96263 -0.85374 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000006 0.007795 0.001715 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.663131e-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 R49 1 1 1 1 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 14 15 15 16 16 17 19 19 20 20 21 21 22 22 23 24 24 24 25 25 25 26 26 26 2 3 7 15 13 17 25 18 26 8 10 9 27 28 11 29 30 12 14 13 31 32 13 16 17 33 19 20 18 34 18 21 35 22 36 23 37 23 38 24 39 40 41 42 43 44 45 46 47 1.6386 1.6378 2.1069 1.8794 1.2711 1.3955 1.4794 1.3999 1.4706 1.481 1.4194 1.5397 1.1058 1.1103 1.5397 1.1061 1.107 1.444 1.4284 1.5244 1.1037 1.1119 1.5086 1.4209 1.4033 1.0927 1.4029 1.405 1.4047 1.0944 1.435 1.4134 1.0946 1.4105 1.0944 1.4186 1.0955 1.4223 1.0964 1.5177 1.1067 1.103 1.1052 1.1003 1.1057 1.1005 1.1056 1.1061 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A84 A85 A86 2 2 2 3 3 7 17 18 1 1 8 7 7 7 9 9 27 8 8 8 11 11 29 7 7 12 9 9 9 13 13 31 10 10 13 4 4 11 10 10 17 1 1 19 12 12 18 5 5 14 6 6 16 15 15 21 15 15 22 19 19 23 20 20 23 21 21 22 23 23 23 39 39 40 5 5 5 42 42 43 6 6 6 45 45 46 1 1 1 1 1 1 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 3 7 15 7 15 15 25 26 8 10 10 9 27 28 27 28 28 11 29 30 29 30 30 12 14 14 13 31 32 31 32 32 13 16 16 11 12 12 17 33 33 19 20 20 18 34 34 14 18 18 16 17 17 21 35 35 22 36 36 23 37 37 23 38 38 22 24 24 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 120.9468 104.711 107.8105 111.5616 107.4204 102.9167 120.2516 117.4942 103.4005 108.3477 124.0491 118.9442 105.6183 105.1859 109.0382 110.3465 107.0362 114.0844 109.9302 107.2489 110.6854 108.1423 106.3867 130.0531 112.2009 117.708 116.6738 110.5757 108.7827 106.0682 107.3456 106.9394 128.8904 117.8056 113.3038 118.3972 119.0252 122.3841 123.8676 118.1627 117.9629 118.3271 118.1947 123.4561 123.7472 115.3439 120.8604 115.7591 126.043 118.128 123.93 117.3879 118.6752 117.6741 120.3733 121.9469 117.7049 120.5703 121.7079 121.2378 119.1385 119.623 121.203 119.295 119.5015 118.7192 120.9467 120.3337 110.9198 111.6689 111.3565 107.5926 107.0946 108.004 111.1902 110.5525 104.2462 109.6768 111.0767 109.9978 110.9126 111.1361 104.94 109.768 110.0512 109.9408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2 2 3 3 15 15 2 2 3 3 7 7 25 25 17 17 17 26 26 18 18 18 1 1 1 10 10 10 1 1 8 8 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 7 7 14 14 7 7 12 12 9 9 31 31 32 32 10 10 16 16 10 10 13 13 10 10 33 33 1 1 20 20 1 1 19 19 12 12 34 34 5 5 14 14 15 15 35 35 15 15 36 36 19 19 37 37 20 20 38 38 21 21 21 22 22 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 7 7 7 7 7 7 15 15 15 15 15 15 17 17 25 25 25 18 18 26 26 26 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 8 10 8 10 8 10 19 20 19 20 19 20 14 18 42 43 44 16 17 45 46 47 9 27 28 9 27 28 12 14 12 14 11 29 30 11 29 30 11 29 30 13 31 32 13 31 32 13 31 32 13 16 13 16 17 33 17 33 4 12 4 12 4 12 4 11 4 11 18 34 18 34 5 18 5 18 21 35 21 35 22 36 22 36 6 17 6 17 6 16 6 16 23 37 23 37 23 38 23 38 22 24 22 24 21 24 21 24 39 40 41 39 40 32.9587 166.2268 -99.5282 33.7398 145.5812 -81.1507 -148.4271 29.9224 -16.5991 161.7504 101.2488 -80.4017 146.4415 -36.6736 70.4311 -51.6441 -169.8091 2.2655 -176.7676 59.2283 -63.1767 178.0338 72.3131 -50.483 -163.5055 -51.1599 -173.956 73.0215 -94.8506 82.8186 26.4012 -155.9295 71.512 -53.4928 -168.7577 -167.4039 67.5913 -47.6736 -50.1123 -175.1171 69.618 -71.9186 166.7868 49.6327 52.6842 -68.6104 174.2355 168.8553 47.5607 -69.5934 -3.8452 175.9988 178.5923 -1.5636 -176.3798 4.5883 1.6052 -177.4267 -134.0453 51.0635 -10.404 174.7048 103.6512 -71.24 163.1934 -21.9462 -16.6564 158.204 -0.4953 -177.9744 179.3726 1.8935 177.5952 0.451 -3.3711 179.4847 178.7687 -0.3764 0.5123 -178.6328 -178.7088 -0.1772 -0.4502 178.0814 -176.4433 2.5782 0.9026 179.9241 -0.2231 -179.3087 176.5956 -2.49 0.0379 179.7447 179.1687 -1.1245 -0.1636 179.5839 -178.6775 1.07 -0.6125 179.1682 179.6821 -0.5372 0.6774 -179.1047 -179.0696 1.1484 -109.5884 10.4155 131.2438 70.1887 -169.8073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 354.2719999999997 AuxInfo=1/0/N:24,26,25,9,11,21,22,19,20,8,16,14,23,15,12,10,13,18,17,7,4,2,3,6,5,1/E:(6,7)(8,9)(22,23)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:47SO1O1O1OONCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s7;s8;s7;s9;s10;s4s11s12;s10;s1;s12;s5s14;s6s16s17;s15;s15;s19;s20;s21s22;s23;s5;s6;s8;s8;s9;s9;s11;s11;s14;s16;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.449848 0.000000 1.447949 2.492513 0.000000 4.723279 5.926507 3.970404 0.000000 5.583357 6.501063 6.377766 6.352613 0.000000 6.656336 7.881759 6.900342 5.187332 2.859390 0.000000 1.742609 2.528488 2.579439 4.102453 4.707687 5.633323 0.000000 2.727713 2.989603 3.258449 4.255249 5.827602 6.506221 1.486514 0.000000 3.355570 3.790797 3.198620 3.412265 6.800822 6.910694 2.534933 1.534687 0.000000 2.759670 3.842547 3.298431 3.548207 3.627412 4.203214 1.436493 2.489772 3.222085 0.000000 4.297178 5.054286 3.983921 2.378895 6.557137 6.072825 3.206804 2.544093 1.526451 3.211738 0.000000 3.687454 4.889373 3.708102 2.358678 4.180389 3.738758 2.516691 3.110891 3.219853 1.402292 2.581405 0.000000 4.030688 5.146805 3.598139 1.211745 5.676166 4.917560 3.086832 3.150241 2.523860 2.574392 1.515029 1.497129 0.000000 3.473729 4.434939 4.290164 4.720015 2.305872 3.664120 2.409154 3.582170 4.566133 1.412471 4.552918 2.433304 3.845957 0.000000 1.715823 2.607258 2.597418 5.484730 4.750794 6.184241 2.732999 4.098349 4.881515 3.110430 5.547792 4.141913 4.907850 3.159755 0.000000 4.889848 6.151126 4.899128 2.864611 3.732978 2.462767 3.783740 4.451969 4.566179 2.431749 3.672542 1.411082 2.455488 2.798462 4.977481 0.000000 4.729160 5.790849 5.353447 4.995957 1.369909 2.378270 3.708523 4.783719 5.589462 2.439776 5.243451 2.817986 4.311058 1.395228 4.200827 2.431896 0.000000 5.327049 6.539973 5.610068 4.214398 2.509059 1.386904 4.252791 5.142309 5.588184 2.819515 4.877777 2.436022 3.755620 2.438954 5.016320 1.387363 1.427794 0.000000 2.704601 3.850275 2.953888 5.227115 4.698915 5.713278 3.577263 4.984566 5.505942 3.486235 5.883260 4.154185 4.921456 3.481792 1.400205 4.703295 4.133536 4.706564 0.000000 2.704189 2.984377 3.857545 6.758459 4.753563 6.747554 3.491324 4.778551 5.835081 3.918934 6.595540 5.145184 6.070772 3.555858 1.401073 5.890645 4.572196 5.668604 2.424255 0.000000 4.001386 4.993396 4.334621 6.324036 4.638103 5.844384 4.769683 6.229712 6.846717 4.494553 7.140800 5.150778 6.079438 4.101155 2.422997 5.406273 4.434367 5.094992 1.394703 2.799538 0.000000 3.999692 4.357461 4.994958 7.640543 4.692555 6.860496 4.703639 6.063867 7.113123 4.837140 7.738090 5.979409 7.043203 4.162789 2.422338 6.467123 4.845650 5.996083 2.799201 1.393034 2.431099 0.000000 4.519013 5.205519 5.194759 7.457025 4.631496 6.430345 5.242095 6.698124 7.558719 5.086157 7.983238 5.985969 7.052344 4.409009 2.803251 6.253846 4.780811 5.732580 2.425706 2.426284 1.405349 1.407678 0.000000 6.010449 6.655216 6.648464 8.695432 5.209140 7.022094 6.669351 8.132584 9.012750 6.389780 9.361308 7.219936 8.352815 5.548653 4.294666 7.285976 5.650997 6.578788 3.795363 3.788380 2.517089 2.508251 1.491489 0.000000 6.943463 7.925358 7.620165 7.102983 1.451803 2.538839 6.057810 7.126446 7.990960 4.857182 7.551201 5.121428 6.570680 3.652778 6.053367 4.314116 2.422848 2.930774 5.792193 6.074960 5.531465 5.826912 5.544671 5.819692 0.000000 7.504507 8.807422 7.500643 5.075835 4.303457 1.448972 6.513248 7.254687 7.379281 5.088561 6.313843 4.262413 5.097698 4.853955 7.169308 2.852431 3.701018 2.418545 6.557749 7.901724 6.741922 8.057593 7.509985 8.086339 3.868253 0.000000 2.820419 2.505007 3.525923 5.250993 6.504764 7.487646 2.106492 1.119200 2.188455 3.384372 3.494147 4.179960 4.205171 4.292607 4.275415 5.521286 5.596059 6.120315 5.367804 4.752524 6.599253 6.106096 6.920120 8.365414 7.870596 8.309605 0.000000 3.668100 3.903939 4.293806 4.617832 5.603173 6.258826 2.122404 1.113432 2.190031 2.668620 2.715708 3.217065 3.425194 3.551257 4.814108 4.376557 4.616533 4.965722 5.678934 5.342512 6.822074 6.542011 7.204309 8.572519 6.833039 7.034931 1.784079 0.000000 2.940267 3.455083 2.387972 3.317026 7.130478 7.239584 2.730370 2.194058 1.115954 3.509946 2.172729 3.509890 2.715871 4.869250 4.521260 4.866160 5.916101 5.912428 5.046123 5.607268 6.431794 6.880520 7.240594 8.709646 8.337639 7.668998 2.626922 3.115961 0.000000 4.180671 4.303855 4.033594 4.259345 7.766014 7.895469 3.454460 2.169039 1.108370 4.251716 2.164492 4.260435 3.464439 5.543573 5.798421 5.562468 6.586781 6.593841 6.516402 6.663526 7.869580 7.990448 8.529937 9.997637 8.962029 8.331071 2.408203 2.616090 1.765597 0.000000 5.123469 5.837670 4.569075 2.497769 7.574843 6.827116 4.234430 3.490874 2.168126 4.270517 1.112325 3.491367 2.145740 5.620829 6.437889 4.423706 6.237385 5.723536 6.687200 7.555594 7.964575 8.706822 8.894219 10.272948 8.500716 6.869886 4.305663 3.697392 2.561665 2.411369 0.000000 4.928396 5.596609 4.867350 3.104799 6.392219 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2.864533 4.144818 2.789121 7.729559 9.239514 8.498500 9.876290 9.548652 10.534122 4.695059 1.106108 8.418701 7.372611 7.437532 8.235976 6.619056 6.236692 6.145281 2.335042 7.042623 9.732810 8.450700 10.797338 10.517476 10.477680 11.563670 4.158340 4.488950 5.761429 1.809174 0.000000 8.303924 9.875231 7.605983 5.774780 4.797728 2.050727 7.550813 8.522309 8.529512 6.137439 7.614321 5.355555 6.137259 5.720376 8.447226 3.937760 4.471742 3.327111 7.735899 9.561783 8.284657 9.992536 9.414355 10.220260 4.346449 1.099573 9.490642 8.637233 8.538672 9.560367 8.091083 7.782319 6.611334 3.638625 6.995204 10.223530 8.006257 10.942633 10.221420 9.982548 11.284800 3.464558 4.451348 5.265513 1.806961 1.806138 0.000000 0.2257027 0.1629222 0.1057484 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= 303 303 303 303 303 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 20503 NPrTT= 103893 LenC2= 17419 LenP2D= 52896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 2.71D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 303 303 303 303 303 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1562.99333375372 -1562.83270276898 0.160630984744 -1563.35141599969 -0.518713230715 -1563.61388613665 -0.262470136958 -1563.68579580301 -0.071909666355 -1563.70201212220 -0.016216319194 -1563.70303462111 -0.001022498906 -1563.70342399325 -0.000389372142 -1563.70346912387 -0.000045130622 -1563.70347350441 -0.000004380544 -1563.70326030822 0.000213196195 -1563.70326565084 -0.000005342619 -1563.70326269528 0.000002955563 -1563.70326646504 -0.000003769763 -1563.70326653186 -0.000000066822 -1563.70326653595 -0.000000004091 -1563.70326653658 -0.000000000624 -1563.70326653660 -0.000000000029 -1563.70326653658 0.000000000029 -1563.70326653655 0.000000000029 -1563.70326654 20 1.559467660228e+03 -9.039979627298e+03 3.230299151121e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 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. -2.78945490e-01 3.08780002e+00 -6.06533454e-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 16 8 8 8 8 8 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 1 -0.031310381 0.101738500 -0.045854831 0.091931559 -0.115124389 -0.106983470 -0.063144521 -0.062889136 0.168926619 -0.023775825 0.004724215 0.074258291 0.004614077 0.003341972 -0.003211073 -0.005249910 0.001367346 0.004116599 -0.040248269 0.020203552 -0.030532493 0.014972735 -0.011787516 -0.008270444 0.003384254 -0.014174068 0.001368400 0.017300273 -0.000137989 -0.011503723 -0.013501527 -0.009435181 0.002265118 -0.006203790 -0.001941065 0.006890647 0.014021730 -0.004276945 -0.061679181 -0.004095692 -0.008035236 0.003208863 0.033503151 0.053796686 0.010510453 -0.004394030 -0.004453314 0.004670012 0.002756460 -0.012386784 -0.000026169 0.010737626 0.005195664 -0.008725330 -0.014122789 -0.007857476 0.010862520 0.001244282 -0.010691960 -0.015023748 0.001232165 0.000752200 0.000315885 0.000359119 0.000056837 0.000618962 0.002813373 0.004874456 0.002358463 0.007424350 0.011259931 0.002415780 0.010306327 0.011044161 -0.009027990 0.002732102 0.011205566 -0.004136280 -0.004049328 0.004677202 0.004464591 0.004001703 0.001424050 0.004565130 -0.002056877 0.002710932 -0.006244059 -0.001153548 0.002002805 -0.002566258 0.003894637 0.004166157 0.001565006 0.002574902 0.001152476 -0.002255168 -0.000833930 0.000116794 0.000141315 -0.000381037 -0.000694566 0.000818833 0.000206630 -0.001419977 -0.001596708 -0.001130674 -0.001275875 0.000768004 -0.000128884 0.002344545 0.003522642 0.003418567 0.001263832 -0.002992068 -0.000327454 0.002698742 -0.002698588 -0.001771159 0.000088709 0.003226733 0.003319144 -0.000723048 -0.001561591 -0.000464674 0.005979778 0.000998335 -0.001660276 0.005403924 -0.000843076 -0.000244180 0.007914630 -0.000815092 -0.001434434 -0.002712572 0.007588813 -0.008350222 -0.002879771 0.000803398 -0.006715757 0.001391205 0.005297924 0.168926619 0.027210517 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1563.79732266202 -1563.79734349444 -0.000020832411 -1563.79734211972 0.000001374714 -1563.79734359074 -0.000001471020 -1563.79734364574 -0.000000054996 -1563.79734365543 -0.000000009696 -1563.79734366187 -0.000000006437 -1563.79734366215 -0.000000000276 -1563.79734366214 0.000000000011 -1563.79734366216 -0.000000000025 -1563.79734366 10 1.557132057006e+03 -8.809739405822e+03 3.117245297359e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 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 -88.270006 -18.813965 -18.799169 -18.761962 -18.761438 -18.748625 -14.033703 -9.987299 -9.984528 -9.981634 -9.963842 -9.958740 -9.955581 -9.949355 -9.938131 -9.932254 -9.931072 -9.930616 -9.929785 -9.924863 -9.923742 -9.918119 -9.914603 -9.906020 -9.903660 -9.901106 -7.862352 -5.882753 -5.880583 -5.878420 -0.991996 -0.968841 -0.955885 -0.944072 -0.869631 -0.849466 -0.804612 -0.782265 -0.730305 -0.723729 -0.708697 -0.698126 -0.693898 -0.662087 -0.659172 -0.640211 -0.616087 -0.600881 -0.583804 -0.571563 -0.558957 -0.537610 -0.526378 -0.506281 -0.486240 -0.474458 -0.469806 -0.456242 -0.444348 -0.438390 -0.430376 -0.424681 -0.420908 -0.411776 -0.405879 -0.404625 -0.399138 -0.396603 -0.392764 -0.388614 -0.386483 -0.382835 -0.380748 -0.372127 -0.369722 -0.359630 -0.354214 -0.345511 -0.343555 -0.333325 -0.330267 -0.322915 -0.319509 -0.312772 -0.308573 -0.301797 -0.298972 -0.290594 -0.266446 -0.253091 -0.248237 -0.244918 -0.238139 -0.235616 -0.234551 -0.226508 -0.207458 -0.199127 -0.188864 -0.124566 -0.085566 -0.071015 -0.057990 -0.035573 -0.017843 -0.007035 0.004450 0.015677 0.022317 0.045263 0.078323 0.079452 0.084440 0.092537 0.097910 0.101465 0.108638 0.110894 0.116849 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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|47 H 1S|2S 0.74111 1.22724 0.97945 1.00348 1.15132 0.62273 1.79745 1.79571 1.79634 0.20980 0.20913 0.20948 0.69663 0.68453 0.68670 0.51691 0.38879 0.41060 1.13287 0.85890 0.97970 1.01930 1.14378 0.93115 1.18060 0.46273 0.34534 0.48158 1.13288 0.85889 0.98162 1.01472 1.13512 1.22221 0.89428 0.45440 0.49792 0.32534 1.13254 0.85915 0.97552 0.86950 1.04449 1.30871 1.01115 0.27594 0.44547 0.31226 1.13231 0.85940 0.94267 0.90239 1.16292 0.96861 1.29970 0.38635 0.15112 0.46551 1.13232 0.85937 0.94239 0.90761 1.07661 1.12529 1.23016 0.25576 0.34181 0.40916 1.15986 0.83023 0.86508 0.86702 1.02950 0.94409 0.89072 0.29396 0.09230 0.31903 1.17432 0.81418 0.73258 0.64159 0.93627 0.81177 0.89066 0.16943 0.14722 0.15814 1.17426 0.81426 0.72351 0.62496 0.85315 0.89516 0.92241 0.03988 0.15509 0.19407 1.17437 0.81384 0.75375 0.42694 0.88189 0.86911 0.82132 0.00485 -0.07622 0.13541 1.17425 0.81414 0.72521 0.65458 0.89956 0.87533 0.91158 0.12290 0.13718 0.17295 1.17436 0.81373 0.74841 0.51354 0.89183 0.90209 0.80544 -0.16363 -0.08378 0.13451 1.17465 0.81373 0.79119 0.38187 0.79739 0.90434 0.74709 0.10012 0.07114 0.12147 1.17436 0.81389 0.75276 0.56716 0.92748 0.89936 0.79630 0.24008 0.05804 0.22398 1.17445 0.81388 0.75077 0.58803 0.82354 0.84661 0.90229 0.05054 0.02681 0.07913 1.17429 0.81391 0.74434 0.60261 0.93959 0.90072 0.80127 0.19038 0.09337 0.24046 1.17442 0.81391 0.76900 0.34231 0.86802 0.83515 0.83882 0.02611 -0.03413 0.16604 1.17440 0.81388 0.76821 0.33535 0.89149 0.82853 0.82680 -0.04311 0.00426 0.16071 1.17439 0.81400 0.75729 0.53420 0.89982 0.85702 0.85452 0.15033 0.00160 0.18125 1.17439 0.81403 0.75501 0.54147 0.85874 0.90779 0.84645 0.02350 0.17243 0.15328 1.17440 0.81405 0.75396 0.55209 0.86521 0.88812 0.85475 0.09253 0.21222 0.18365 1.17439 0.81406 0.75252 0.55573 0.88615 0.87048 0.85378 0.19361 0.05039 0.18827 1.17446 0.81404 0.76272 0.38766 0.86228 0.86494 0.83224 -0.04869 -0.07598 -0.02576 1.17419 0.81433 0.72342 0.73379 0.89919 0.90133 0.93392 0.18462 0.19211 0.24400 1.17438 0.81431 0.75104 0.68439 0.93882 0.72763 0.95943 0.17842 0.08926 0.18943 1.17436 0.81429 0.74931 0.69370 0.73513 0.98419 0.91299 0.08001 0.22685 0.16585 0.50757 0.21910 0.50780 0.25534 0.50936 0.22944 0.51127 0.27265 0.50888 0.24122 0.50651 0.27993 0.50774 0.19135 0.50637 0.19685 0.50651 0.20075 0.50816 0.21259 0.51456 0.24316 0.51428 0.24470 0.50614 0.25502 0.51059 0.26006 0.50760 0.25853 0.51019 0.23354 0.51250 0.26922 0.51394 0.25506 0.51020 0.24697 0.51119 0.25754 0.51287 0.24360 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 S O O O O O 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 H 0.872595 -0.535942 -0.517380 -0.234721 -0.270984 -0.280491 -0.291803 -0.476169 -0.396764 0.194752 -0.487677 0.263509 0.097003 -0.453411 -0.056035 -0.500952 0.200350 0.239474 -0.224446 -0.247078 -0.390974 -0.339379 0.452080 -0.800891 -0.507107 -0.536678 0.273324 0.236853 0.261206 0.216078 0.249905 0.213555 0.300916 0.296778 0.292737 0.279245 0.242279 0.241014 0.238842 0.229354 0.233865 0.256268 0.218280 0.230995 0.242825 0.231274 0.243525 0.00000 2.81362851e-01 2.67626582e+00 -1.43799336e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7152 6.8024 -3.6550 7.7552 -141.2588 -150.5172 -160.1730 0.7946 0.4770 13.7819 9.3908 0.1325 -9.5233 0.7946 0.4770 13.7819 51.8377 134.1471 35.4668 -85.0445 126.5261 -11.3803 -24.4778 27.5101 -17.2372 -17.2261 -7061.9358 -4842.2352 -925.3570 -230.0932 -159.9848 14.8933 -103.2752 -52.6915 -92.1538 -1967.0508 -1378.0905 -950.1749 117.5894 -12.7074 -40.8480 0 -1563.7973437 4.838E-9 1.271E-5 6.9818512,0.0984966,-7.0803478,0.5907874,0.3546623,10.2465227 C01 [X(C19H21N1O5S1)] 0.2813629 2.6762658 -1.4379934 @ 0.000022814 -0.000020178 -0.000024311 -0.000005018 -0.000001291 0.000023920 -0.000015469 -0.000002121 0.000020588 0.000016101 0.000008676 -0.000006498 0.000000401 0.000003784 -0.000009592 -0.000002563 0.000007713 -0.000007571 0.000000615 0.000063784 0.000018387 -0.000002851 -0.000026235 -0.000016873 0.000006015 -0.000016023 0.000028373 0.000023706 -0.000018609 -0.000013819 -0.000039054 0.000018337 -0.000004236 -0.000025392 0.000032006 0.000015909 -0.000002407 -0.000006292 0.000016686 0.000000636 -0.000009150 -0.000003424 -0.000006280 0.000028341 -0.000001988 -0.000006704 -0.000029914 -0.000002311 -0.000012174 0.000013583 0.000005173 0.000026243 0.000005834 -0.000010383 -0.000004731 -0.000013778 0.000004163 -0.000013413 -0.000023301 0.000001360 0.000008840 0.000006350 -0.000011269 0.000006442 -0.000004661 -0.000001460 -0.000002211 -0.000013479 -0.000003668 0.000001319 -0.000010328 -0.000004284 0.000011508 -0.000014022 -0.000007772 0.000003552 0.000007135 -0.000003023 -0.000006262 -0.000001549 0.000012049 -0.000013408 -0.000006541 0.000012882 -0.000009995 0.000004357 0.000005982 -0.000006362 0.000004454 0.000003109 -0.000003158 0.000006772 0.000012585 0.000005789 -0.000003864 0.000008792 0.000000509 -0.000000606 0.000000421 0.000005188 0.000013127 -0.000000111 0.000000937 0.000001750 -0.000002695 -0.000002391 -0.000005099 0.000003527 0.000003592 -0.000001849 -0.000005819 -0.000002024 -0.000008014 0.000000674 0.000001507 -0.000006362 -0.000004449 0.000006122 -0.000006392 -0.000006522 0.000000795 -0.000006757 -0.000007744 0.000004313 0.000001586 -0.000007444 0.000003977 0.000000161 -0.000005823 0.000004954 -0.000003300 -0.000008653 0.000003013 0.000013376 -0.000004876 0.000006193 0.000009681 -0.000001971 0.000006786 0.000008910 -0.000005991 354.2719999999997 AuxInfo=1/0/N:26,25,9,11,8,16,14,12,10,13,18,17,7,4,6,5;24,21,22,19,20,23,15,2,3,1/E:;(2,3)(4,5)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:47S3O1O1O1OON2CCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s7;s8;s7;s9;s10;s4s11s12;s10;s1;s12;s5s14;s6s16s17;s15;s15;s19;s20;s21s22;s23;s5;s6;s8;s8;s9;s9;s11;s11;s14;s16;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000294784 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H21NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.2719999999997 0 1 AuxInfo=1/0/N:26,25,9,11,8,16,14,12,10,13,18,17,7,4,6,5;24,21,22,19,20,23,15,2,3,1/E:;(2,3)(4,5)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:47S3O1O1O1OON2CCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s7;s8;s7;s9;s10;s4s11s12;s10;s1;s12;s5s14;s6s16s17;s15;s15;s19;s20;s21s22;s23;s5;s6;s8;s8;s9;s9;s11;s11;s14;s16;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23626.inp" -scrdir="/scratch/" chk=000294784-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000294784 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 32 16 16 16 16 16 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 1 31.9720718 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 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 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 0 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 (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| 0.000225 0.000063 0.067771 0.025037 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.936646e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2571.5647094757 310 720 310 99 99 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 47 47 47 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 0 354.2719999999997 AuxInfo=1/0/N:26,25,9,11,8,16,14,12,10,13,18,17,7,4,6,5;24,21,22,19,20,23,15,2,3,1/E:;(2,3)(4,5)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:47S3O1O1O1OON2CCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s7;s8;s7;s9;s10;s4s11s12;s10;s1;s12;s5s14;s6s16s17;s15;s15;s19;s20;s21s22;s23;s5;s6;s8;s8;s9;s9;s11;s11;s14;s16;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.638638 0.000000 1.637835 2.850948 0.000000 5.386768 6.350533 4.743885 0.000000 5.441405 6.929723 5.604097 6.399417 0.000000 6.512678 8.084079 6.064489 4.961382 2.902392 0.000000 2.106871 2.979509 3.107682 4.527715 4.715503 5.672185 0.000000 2.842314 2.995176 3.799641 4.517396 6.104251 6.766505 1.481049 0.000000 3.421469 3.527688 3.788150 3.637965 6.933799 7.012501 2.602208 1.539721 0.000000 2.887235 4.158623 3.268005 3.752680 3.719788 4.274946 1.419355 2.561651 3.215102 0.000000 4.463837 4.930061 4.493203 2.404660 6.804314 6.317027 3.289708 2.583818 1.539658 3.267948 0.000000 3.829524 5.072880 3.666684 2.398395 4.274490 3.786529 2.595648 3.224311 3.233315 1.443984 2.657578 0.000000 4.392458 5.320176 4.070337 1.271115 5.774711 4.915252 3.306498 3.283039 2.607944 2.663859 1.524355 1.508568 0.000000 3.458786 4.864118 3.887559 4.840136 2.370334 3.695737 2.363678 3.740735 4.607420 1.428386 4.667265 2.458337 3.909142 0.000000 1.879399 2.846264 2.838612 6.776398 4.781841 6.560489 3.121102 4.245444 5.157313 3.640688 6.084252 4.838435 5.798735 3.438687 0.000000 4.890936 6.296330 4.490696 2.716868 3.762838 2.475546 3.821711 4.617059 4.623380 2.453193 3.849024 1.420883 2.447581 2.771163 5.579279 0.000000 4.631095 6.143137 4.697791 5.024754 1.395475 2.422288 3.699336 5.007826 5.680853 2.498677 5.447077 2.884212 4.380727 1.403251 4.454481 2.442768 0.000000 5.242846 6.771408 4.947834 4.110153 2.522560 1.399934 4.279874 5.371312 5.683146 2.876913 5.103932 2.491925 3.788036 2.434582 5.447834 1.404705 1.435047 0.000000 2.828835 4.064652 3.079284 6.946698 4.216127 5.960671 3.978417 5.268826 6.032158 4.026510 6.730569 5.034781 6.139095 3.504976 1.402871 5.441001 4.109978 5.066726 0.000000 2.828695 3.144398 4.105331 7.887087 5.470831 7.602320 3.740040 4.679018 5.821435 4.518556 6.888796 5.859234 6.808414 4.235196 1.405041 6.669182 5.327564 6.479902 2.472954 0.000000 4.141621 5.196361 4.476858 8.228401 4.415369 6.549003 5.138582 6.465099 7.358190 5.155528 8.049788 6.216307 7.427428 4.345017 2.409868 6.466497 4.738919 5.842843 1.413378 2.835033 0.000000 4.139390 4.519103 5.225594 9.025737 5.614020 8.055793 4.956948 5.997986 7.186314 5.542799 8.179090 6.892195 7.981572 4.945876 2.409673 7.516854 5.815074 7.089569 2.835320 1.410529 2.444289 0.000000 4.679965 5.402504 5.397574 9.194008 5.134152 7.588768 5.563931 6.792955 7.877113 5.829276 8.710078 7.062509 8.269889 5.005682 2.800761 7.441835 5.564644 6.818666 2.467722 2.468067 1.418603 1.422328 0.000000 6.197610 6.868382 6.866625 10.580482 5.890456 8.481125 6.994802 8.236842 9.367482 7.188769 10.167736 8.407893 9.680372 6.219675 4.318350 8.659607 6.591275 7.878078 3.859665 3.854303 2.555402 2.550831 1.517677 0.000000 6.897025 8.382561 6.991707 7.162001 1.479352 2.842518 6.021045 7.333351 8.117794 4.930808 7.795003 5.247748 6.687244 3.672561 6.248755 4.447004 2.493172 3.084139 5.625340 6.874297 5.666941 6.896302 6.326175 6.852685 0.000000 7.379253 8.916540 6.705105 4.712100 4.371172 1.470597 6.562761 7.474726 7.440378 5.150276 6.515422 4.284299 5.038435 4.886620 7.675950 2.866714 3.761179 2.454250 7.087491 8.808760 7.779913 9.357626 8.900806 9.833185 4.209636 0.000000 2.774238 2.343697 4.004734 5.509897 6.735751 7.681685 2.073166 1.105756 2.168912 3.410360 3.511496 4.240346 4.309612 4.412866 4.098069 5.621016 5.764905 6.282563 5.311979 4.280373 6.446116 5.634594 6.600984 8.034936 8.033921 8.459831 0.000000 3.829979 3.975568 4.821646 4.801571 6.218962 6.886389 2.070719 1.110332 2.189161 2.895295 2.775987 3.495854 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4.536428 1.094561 3.455013 2.198379 3.929497 3.468415 4.751989 5.484640 6.347109 5.559198 6.144981 5.341009 6.841895 7.185186 7.038860 3.429536 5.674903 0.000000 2.937718 2.722502 4.438527 8.010953 6.195761 8.238737 3.667839 4.293240 5.495199 4.723185 6.700386 6.073391 6.862767 4.681157 2.176202 7.053222 5.918767 7.023442 3.455808 1.094371 3.928966 2.193144 3.467568 4.742578 7.589317 9.404937 3.683539 4.846628 5.369386 5.959267 7.605021 6.982955 3.908618 8.041812 4.343805 0.000000 4.998021 6.156976 5.055596 8.607963 4.445022 6.435000 5.957510 7.333083 8.139215 5.765938 8.704738 6.677310 7.927361 4.851186 3.404173 6.712888 4.945354 5.948669 2.169281 3.930576 1.095545 3.439068 2.179232 2.762758 5.527898 7.629148 7.403925 7.965847 7.712754 9.069062 9.571502 9.192013 4.413049 7.601420 2.526217 5.024460 0.000000 4.997626 5.120989 6.204804 9.933506 6.420722 8.981004 5.683759 6.595722 7.866653 6.379727 8.922592 7.774507 8.839372 5.791901 3.406121 8.443476 6.689422 8.010352 3.931666 2.169113 3.438390 1.096383 2.181956 2.751894 7.624513 10.315657 6.119679 7.011664 7.730065 8.420470 9.888809 9.148058 4.796676 9.500634 5.025770 2.522373 4.346357 0.000000 6.668676 7.364851 7.453829 10.826285 5.702004 8.457340 7.154206 8.406518 9.639117 7.302351 10.373077 8.554227 9.890458 6.222698 4.817541 8.758100 6.537374 7.891840 4.452967 4.248554 3.220901 2.939128 2.174303 1.106706 6.521476 9.867886 8.247137 8.746956 9.493410 10.407571 11.386419 10.575789 5.298485 9.798734 5.351539 5.051095 3.424955 2.939800 0.000000 6.688690 7.504555 7.121092 10.798364 5.942881 8.383597 7.559147 8.870474 9.906979 7.590384 10.619197 8.697640 9.996273 6.562321 4.839978 8.800869 6.735692 7.935107 4.078480 4.644318 2.669080 3.467256 2.180887 1.103029 6.799562 9.690328 8.751485 9.386633 9.575433 10.737752 11.555704 10.987404 5.824512 9.762747 4.785734 5.617003 2.420959 3.813790 1.783086 0.000000 6.679627 7.121309 7.418906 11.370762 6.952499 9.532513 7.625166 8.763773 9.900543 7.974103 10.819233 9.232559 10.437899 7.107998 4.835053 9.584186 7.589086 8.876351 4.555535 4.165770 3.348345 2.805230 2.178608 1.105156 7.941475 10.871955 8.433563 9.265152 9.603926 10.592909 11.764256 11.151361 6.216774 10.599542 5.490304 4.913219 3.627943 2.679906 1.779107 1.786504 0.000000 7.328873 8.889209 7.180183 7.094044 2.139100 2.316586 6.578140 7.878513 8.494537 5.368190 8.055654 5.440889 6.805575 4.234027 6.775962 4.416358 2.886865 3.027491 6.007861 7.553418 6.094260 7.607216 6.925660 7.450347 1.100262 3.523267 8.636909 7.930386 8.579086 9.555656 8.895197 8.098731 4.633962 4.971948 5.682302 8.318602 5.808221 8.408845 7.218985 7.262371 8.552091 0.000000 7.243326 8.660359 7.441616 7.058566 2.135314 3.015053 6.061488 7.247637 8.042135 4.962300 7.603883 5.200410 6.570407 3.830269 6.766340 4.413728 2.753884 3.189300 6.331349 7.324613 6.478685 7.442708 7.041975 7.617294 1.105707 4.261725 8.007853 7.068316 8.345616 9.020491 8.527679 7.417236 4.105826 5.096696 6.225192 7.917817 6.461749 8.108788 7.207243 7.672564 8.680794 1.803451 0.000000 7.395575 8.829617 7.597273 8.192374 2.049635 3.891636 6.642568 7.998882 8.902505 5.694887 8.701380 6.183940 7.656411 4.335863 6.489403 5.482078 3.337719 4.124190 5.812778 6.954946 5.585715 6.755334 6.085895 6.379248 1.100549 5.235548 8.600129 7.980578 9.049848 9.912278 9.661114 8.655600 4.301459 6.254625 5.817608 7.716820 5.372626 7.391650 5.932939 6.285614 7.464243 1.814579 1.807238 0.000000 7.066895 8.589749 6.180722 4.248608 4.838892 2.132086 6.491973 7.353457 7.147490 5.131657 6.251192 4.152355 4.731394 5.054522 7.499261 2.836868 4.090589 2.757579 6.887467 8.732515 7.685541 9.356356 8.897988 9.904909 4.937645 1.105626 8.313831 7.619199 7.035911 8.171599 6.635144 6.608396 6.059125 2.343813 6.030807 9.331867 7.529581 10.365358 10.061145 9.735240 10.905236 4.257707 5.128035 5.941453 0.000000 7.693457 9.147773 7.118017 4.395813 4.895408 2.135231 6.627193 7.374233 7.275766 5.230752 6.185275 4.222417 4.786203 5.140517 8.156287 2.864533 4.144817 2.789121 7.729560 9.239514 8.498499 9.876290 9.548651 10.534122 4.695058 1.106107 8.418701 7.372611 7.437532 8.235975 6.619057 6.236692 6.145281 2.335042 7.042623 9.732809 8.450700 10.797337 10.517475 10.477680 11.563670 4.158340 4.488949 5.761429 1.809174 0.000000 8.303923 9.875230 7.605983 5.774780 4.797727 2.050727 7.550813 8.522309 8.529512 6.137439 7.614320 5.355556 6.137259 5.720376 8.447226 3.937760 4.471742 3.327111 7.735899 9.561783 8.284656 9.992536 9.414355 10.220260 4.346450 1.099573 9.490642 8.637233 8.538671 9.560366 8.091083 7.782320 6.611334 3.638625 6.995204 10.223530 8.006256 10.942633 10.221420 9.982548 11.284800 3.464558 4.451348 5.265513 1.806961 1.806138 0.000000 C19H21NO5S 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 0 354.2719999999997 AuxInfo=1/0/N:26,25,9,11,8,16,14,12,10,13,18,17,7,4,6,5;24,21,22,19,20,23,15,2,3,1/E:;(2,3)(4,5)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:47S3O1O1O1OON2CCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s7;s8;s7;s9;s10;s4s11s12;s10;s1;s12;s5s14;s6s16s17;s15;s15;s19;s20;s21s22;s23;s5;s6;s8;s8;s9;s9;s11;s11;s14;s16;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2257027 0.1629222 0.1057484 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= 20503 NPrTT= 103893 LenC2= 17419 LenP2D= 52896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 2.71D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 303 303 303 303 303 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1563.04010880816 -1563.15915483192 -0.119046023762 -1561.20537959916 1.953775232761 -1563.23030117892 -2.024921579761 -1562.84137967210 0.388921506824 -1563.72037105520 -0.878991383098 -1563.75279823946 -0.032427184264 -1563.78900709088 -0.036208851423 -1563.79521933014 -0.006212239261 -1563.79634849164 -0.001129161494 -1563.79701974240 -0.000671250757 -1563.79706726342 -0.000047521027 -1563.79707771201 -0.000010448585 -1563.79743510676 -0.000357394748 -1563.79744136668 -0.000006259926 -1563.79743562151 0.000005745170 -1563.79744263338 -0.000007011868 -1563.79744318278 -0.000000549398 -1563.79744320908 -0.000000026304 -1563.79744321070 -0.000000001619 -1563.79744321116 -0.000000000460 -1563.79744321137 -0.000000000206 -1563.79744321132 0.000000000045 -1563.79744321 23 1.557131562083e+03 -8.809738487514e+03 3.117244772744e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311176 IEndB= 311176 NGot= 939524096 MDV= 939325971 LenX= 939325971 LenY= 939229430 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523312 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= 740000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 1.33D+03 2.71D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 5.58D+02 4.19D+00. 141 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 2.53D+00 2.00D-01. 141 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 1.54D-03 2.86D-03. 105 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 1.50D-07 2.90D-05. 13 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 1.80D-11 3.79D-07. 3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 4.76D-15 5.08D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 685 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 288.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.718 1.205 331.448 -21.223 11.232 179.425 709.774 -79.283 750.051 -70.608 17.052 439.128 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8991.600S 2018-04-17T07:52:06.000+02:00 -88.27002 -18.81398 -18.79916 -18.76197 -18.76145 -18.74863 -14.03371 -9.98730 -9.98454 -9.98164 -9.96385 -9.95875 -9.95559 -9.94935 -9.93813 -9.93226 -9.93107 -9.93062 -9.92979 -9.92487 -9.92375 -9.91813 -9.91461 -9.90602 -9.90365 -9.90110 -7.86236 -5.88276 -5.88059 -5.87843 -0.99200 -0.96884 -0.95589 -0.94408 -0.86964 -0.84947 -0.80463 -0.78227 -0.73030 -0.72373 -0.70870 -0.69812 -0.69390 -0.66209 -0.65918 -0.64021 -0.61609 -0.60088 -0.58380 -0.57156 -0.55896 -0.53761 -0.52638 -0.50629 -0.48625 -0.47446 -0.46981 -0.45625 -0.44435 -0.43839 -0.43038 -0.42468 -0.42091 -0.41177 -0.40588 -0.40462 -0.39914 -0.39660 -0.39277 -0.38862 -0.38649 -0.38284 -0.38075 -0.37213 -0.36972 -0.35963 -0.35421 -0.34551 -0.34356 -0.33333 -0.33027 -0.32292 -0.31951 -0.31277 -0.30857 -0.30180 -0.29898 -0.29060 -0.26644 -0.25309 -0.24824 -0.24492 -0.23814 -0.23562 -0.23456 -0.22651 -0.20746 -0.19913 -0.18887 -0.12457 -0.08557 -0.07101 -0.05799 -0.03558 -0.01785 -0.00704 0.00444 0.01567 0.02230 0.04526 0.07832 0.07945 0.08443 0.09253 0.09790 0.10146 0.10863 0.11090 0.11685 0.11774 0.12275 0.12567 0.13874 0.13979 0.14039 0.14583 0.14970 0.15555 0.15717 0.15885 0.16272 0.16646 0.16798 0.17137 0.17484 0.17661 0.18197 0.18881 0.19271 0.20398 0.20866 0.21260 0.21851 0.22238 0.23225 0.23868 0.24532 0.25253 0.25555 0.25989 0.26298 0.26953 0.27182 0.27686 0.27863 0.28288 0.28696 0.29624 0.30047 0.30586 0.30914 0.31465 0.31855 0.32233 0.32558 0.32796 0.33557 0.33958 0.34809 0.35659 0.35921 0.36446 0.36769 0.37242 0.38233 0.38836 0.39068 0.39600 0.39839 0.40632 0.40652 0.40840 0.41801 0.42516 0.42635 0.43419 0.44224 0.44725 0.45373 0.46252 0.46535 0.48397 0.48530 0.49352 0.50532 0.52575 0.52705 0.53829 0.54219 0.56070 0.57153 0.59075 0.59640 0.60273 0.60666 0.61074 0.61925 0.63132 0.63858 0.65435 0.66888 0.68384 0.69050 0.71238 0.71806 0.72491 0.73042 0.73463 0.75333 0.76086 0.76977 0.78015 0.79859 0.80573 0.81116 0.82097 0.83387 0.84230 0.85299 0.86191 0.86791 0.87998 0.88288 0.88709 0.90831 0.92384 0.93065 0.94869 0.95220 0.97704 0.98408 0.99294 1.00083 1.00635 1.02193 1.03337 1.04350 1.04756 1.05361 1.05714 1.07313 1.07800 1.09208 1.09793 1.11333 1.11992 1.12417 1.13430 1.13992 1.15324 1.16977 1.17435 1.19551 1.21314 1.22763 1.23863 1.25286 1.26359 1.33642 1.33921 1.35901 1.37499 1.40123 1.44596 1.47497 1.49015 1.62542 1.69213 1.76246 1.79505 5.11611 5.17376 5.21827 7.44789 22.27495 22.29728 22.49571 22.50344 22.51150 22.51696 22.54627 22.55741 22.58739 22.59903 22.60067 22.63953 22.64414 22.66372 22.68543 22.69538 22.72469 22.76415 22.79440 31.54746 41.43222 41.45286 41.54355 41.54962 41.55662 191.69401 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 S O O O O O 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 H 0.872137 -0.535899 -0.517282 -0.234681 -0.271026 -0.280441 -0.291640 -0.476344 -0.396718 0.194399 -0.487549 0.263928 0.096855 -0.453436 -0.056015 -0.501120 0.200738 0.239197 -0.224374 -0.246915 -0.391110 -0.339287 0.452035 -0.800867 -0.507085 -0.536732 0.273363 0.236884 0.261204 0.216077 0.249868 0.213513 0.300958 0.296806 0.292742 0.279253 0.242274 0.241020 0.238853 0.229352 0.233874 0.256249 0.218280 0.230985 0.242842 0.231300 0.243535 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 O O O N C C C C C C C C C C C C C C C C C C C 0.872137 -0.535899 -0.517282 -0.234681 -0.271026 -0.280441 -0.291640 0.033903 0.080563 0.194399 -0.024168 0.263928 0.096855 -0.152479 -0.056015 -0.204314 0.200738 0.239197 0.068368 0.032338 -0.148836 -0.098267 0.452035 -0.098788 0.198429 0.180945 0.00000 4.02998432e-01 2.56791645e+00 -1.59745486e+00 3.53717734e+02 1.20512476e+00 3.31448194e+02 -2.12234954e+01 1.12316246e+01 1.79425321e+02 0.0006 0.0008 0.0009 4.2234 6.6664 9.4059 15.9318 21.4669 27.9930 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1005 21.4389 27.9206 31.3647 36.8718 43.0204 46.9269 68.0338 85.9766 102.4564 115.9646 133.6048 138.9974 152.0116 162.9913 177.7753 185.2651 197.2548 214.7386 222.1176 256.9865 260.5876 285.4110 294.3202 295.7930 303.9468 323.0438 357.6681 373.0527 383.1473 387.0339 406.9269 416.1656 426.8350 459.0521 464.5137 489.7519 508.0533 518.4384 535.5221 586.4859 622.6976 623.7393 635.9410 659.2186 694.7560 705.4498 706.4194 738.3793 751.4498 776.7492 794.7900 826.1413 848.9181 858.9861 862.9223 886.8859 904.1833 913.8218 916.8340 938.3883 962.9794 974.1270 982.2007 983.3420 986.7700 996.9221 1044.1603 1049.8056 1055.0151 1082.7689 1094.1762 1108.9700 1111.5985 1119.4974 1137.9695 1148.9194 1159.6497 1169.6472 1185.4040 1192.1168 1208.3445 1218.8367 1253.3412 1257.5648 1279.9611 1283.5784 1297.9441 1328.0989 1352.8549 1368.5834 1375.3975 1381.3601 1388.4514 1392.8258 1400.1755 1429.9026 1438.1279 1441.4166 1447.3216 1454.2970 1461.7209 1467.4536 1470.3529 1470.9514 1472.6346 1474.5122 1474.6445 1486.7903 1522.2667 1548.6696 1593.5975 1597.1983 1601.4299 2957.9257 2969.2275 2976.0869 2980.8660 2989.6258 2994.9170 3040.9691 3054.6940 3061.0496 3066.9409 3071.0130 3090.8544 3100.2286 3132.2308 3133.3851 3134.9379 3139.8065 3151.6385 3163.7239 3166.5982 3182.7670 4.7542 4.3535 1.7284 1.8295 2.4793 5.3868 3.6280 4.3031 3.5438 3.4081 5.0585 2.5426 3.4345 4.0383 4.8339 4.3309 3.8455 3.1443 3.0844 7.8171 3.3249 1.5531 4.8689 4.6928 4.6690 4.5579 4.1825 3.2112 3.7229 5.4727 5.1553 2.8651 4.9592 5.6355 4.2339 5.0583 3.8845 3.0973 3.2339 4.0216 5.9448 6.9239 4.8268 4.4049 5.6789 6.3024 3.3669 5.9178 3.4313 3.3272 5.4924 11.4725 1.3490 1.2479 1.7785 3.2398 3.7959 1.7742 1.8351 4.3328 2.7357 1.3071 4.9363 6.4659 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