Gaussian 09 GINC-KIMIK2023 CBGUSER 000227016 EM64L-G09RevD.01 8-Jan-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 330.25389999999976 0 1 AuxInfo=1/0/N:23,24,17,18,13,14,20,21,10,11,16,22,15,12,19,9,8,7,6,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1,22.1/rA:41SO1O1OO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s6;s1;s9;s9;s7;s10s12;s11s12;;s8s15;s15;s15;s4;s17s19;s18s19;s5s7;s22;s4;s10;s11;s13;s14;s6;s7;s16;s17;s18;s20;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13455.inp" -scrdir="/scratch/" chk=000227016.chk nprocshared=4 mem=7500MB #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 000227016 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 32 16 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 4 4 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 17 17 18 18 19 19 20 21 22 23 23 23 24 24 24 2 3 6 9 19 24 22 8 29 12 22 30 16 10 11 13 25 14 26 13 14 27 28 16 17 18 31 20 32 21 33 20 21 34 35 23 36 37 38 39 40 41 1.4501 1.4504 1.7031 1.7684 1.361 1.4268 1.2268 1.4527 1.027 1.395 1.4013 1.018 1.302 1.3836 1.3836 1.395 1.0857 1.3949 1.0855 1.3948 1.3949 1.081 1.0872 1.4544 1.3947 1.3949 1.1053 1.3949 1.0871 1.3948 1.0869 1.3948 1.3948 1.0847 1.0866 1.5082 1.0936 1.0935 1.0936 1.0954 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 19 1 1 8 12 12 22 6 1 1 10 9 9 13 9 9 14 7 7 13 10 10 12 11 11 12 16 16 17 8 8 15 15 15 20 15 15 21 4 4 20 17 17 19 18 18 19 5 5 7 22 22 22 36 36 37 4 4 4 39 39 40 1 1 1 1 1 1 4 6 6 6 7 7 7 8 9 9 9 10 10 10 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 23 23 23 24 24 24 24 24 24 3 6 9 6 9 9 24 8 29 29 22 30 30 16 10 11 11 13 25 25 14 26 26 13 14 14 12 27 27 12 28 28 17 18 18 15 31 31 20 32 32 21 33 33 20 21 21 19 34 34 19 35 35 7 23 23 36 37 38 37 38 38 39 40 41 40 41 41 120.407 109.3092 106.9657 108.9875 107.9399 101.5685 117.073 116.0961 120.7459 118.2694 128.137 115.2444 116.6187 113.7821 119.2003 119.1726 121.627 119.1901 121.8279 118.9809 119.1845 121.9323 118.8812 119.9904 120.0083 120.0012 119.997 115.7374 124.2655 120.0001 119.2169 120.783 119.9648 120.0361 119.9992 122.6291 120.3151 117.0557 119.9958 120.7961 119.208 120.0015 121.6091 118.3893 120.0117 119.9918 119.9964 120.0065 116.1628 123.8306 120.0005 119.6854 120.3142 127.4307 120.802 111.767 109.7248 109.812 109.8513 108.989 109.5502 108.8935 111.5564 111.559 107.1712 112.2745 106.9617 106.9624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 9 9 2 2 3 3 6 6 24 24 19 19 19 1 29 22 22 30 30 12 12 30 30 6 6 1 1 11 11 1 1 10 10 9 9 25 25 9 9 26 26 7 7 14 14 7 7 13 13 17 17 18 18 16 16 18 18 16 16 17 17 15 15 32 32 15 15 33 33 4 4 21 21 4 4 20 20 5 5 5 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 6 6 6 6 6 6 9 9 9 9 9 9 19 19 24 24 24 8 8 12 12 12 12 22 22 22 22 16 16 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 23 8 29 8 29 8 29 10 11 10 11 10 11 20 21 39 40 41 16 16 13 14 13 14 5 23 5 23 15 31 13 25 13 25 14 26 14 26 12 27 12 27 12 28 12 28 10 27 10 27 11 28 11 28 8 31 8 31 20 32 20 32 21 33 21 33 19 34 19 34 19 35 19 35 17 34 17 34 18 35 18 35 36 37 38 36 37 38 173.8682 19.0463 -52.6814 152.4967 61.0801 -93.7418 155.4551 -24.5555 24.5367 -155.4739 -90.0049 89.9845 0.0084 -179.91 63.2141 -63.248 179.982 178.4106 -26.1182 0.0055 -179.9562 -179.9972 0.0411 0.179 179.9982 -179.8183 0.001 179.453 -0.4209 179.9854 0.3699 -0.0037 -179.6193 -179.9792 -0.5036 0.01 179.4855 -0.0012 -179.906 179.6254 -0.2794 -0.0113 179.87 -179.5029 0.3783 -179.9619 -0.0658 -0.0002 179.896 179.9682 0.0888 0.0065 -179.8729 -179.9242 -0.0465 0.0407 179.9184 179.967 -0.0242 0.0021 -179.9891 -179.9585 -0.0056 0.0064 179.9594 -0.0085 -179.987 179.9829 0.0044 -0.0085 179.9668 -179.9629 0.0123 -179.9119 0.0649 0.0064 179.9832 179.9204 -0.0547 0.0021 -179.973 117.9517 -1.8226 -121.5578 -61.8812 178.3445 58.6094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 246 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 41 41 41 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= 16653 NPrTT= 84809 LenC2= 13040 LenP2D= 39662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.11D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00186 0.00278 0.00805 0.01260 0.01310 0.01342 0.01602 0.01642 0.01708 0.01742 0.01908 0.02056 0.02124 0.02151 0.02152 0.02157 0.02157 0.02158 0.02158 0.02159 0.02165 0.02178 0.02180 0.02197 0.02221 0.02253 0.02282 0.02302 0.02894 0.03703 0.04121 0.06337 0.06855 0.07628 0.07737 0.09732 0.10316 0.10715 0.11817 0.12992 0.13931 0.14853 0.15579 0.15796 0.15985 0.15998 0.15999 0.16002 0.16004 0.16009 0.16023 0.16054 0.16117 0.16135 0.16188 0.16369 0.16942 0.19721 0.20336 0.21895 0.21996 0.22083 0.22911 0.23129 0.23361 0.23703 0.23973 0.24454 0.24589 0.24954 0.25071 0.25325 0.26663 0.26746 0.29759 0.32925 0.33298 0.34124 0.34207 0.34313 0.34388 0.34664 0.34813 0.35144 0.35167 0.35178 0.35239 0.35311 0.35384 0.35625 0.35785 0.38048 0.39910 0.40552 0.41804 0.42263 0.42723 0.43259 0.43772 0.44229 0.44876 0.45889 0.46295 0.46402 0.46431 0.46539 0.46666 0.47617 0.48158 0.48928 0.52659 0.54719 0.64108 0.68124 0.88225 0.91580 RFO step: Lambda=-7.22217545D-09. 1 2 3 0.00145214 0.00000251 0.00000000 0.00000241 0.00000000 0.00000000 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.07838 3.07534 3.70749 3.52886 2.64386 2.77062 2.38857 2.59149 1.98341 2.68327 2.65037 1.93209 2.49959 2.65137 2.65489 2.66404 2.06795 2.65600 2.06764 2.68954 2.69237 2.06137 2.07293 2.76244 2.68410 2.70007 2.09537 2.66511 2.07361 2.64415 2.06776 2.67921 2.68868 2.06700 2.06771 2.88423 2.08530 2.08537 2.08577 2.09228 2.09214 2.07784 2.13261 1.77254 1.91549 1.95640 1.89211 1.75650 2.05562 1.94872 1.82335 2.06843 2.24576 2.01318 2.02425 2.09721 2.07051 2.05952 2.15301 2.07219 2.09770 2.11317 2.05522 2.10480 2.12303 2.14337 2.04320 2.09660 2.08511 2.11524 2.08284 2.10423 2.08381 2.09515 2.08501 2.13101 2.06713 2.12437 2.11775 2.04066 2.11913 2.08506 2.07900 2.10693 2.06980 2.10646 2.17622 2.00981 2.09716 2.08020 2.08729 2.11570 2.09580 2.12109 2.06629 2.15468 2.12980 1.99870 1.90065 1.90009 1.99193 1.86987 1.89892 1.89863 1.94189 1.94112 1.83387 1.91479 1.91520 1.91547 -2.99075 -0.73470 -0.68592 1.57012 1.32169 -2.70544 2.72243 -0.40091 0.35351 -2.76983 -1.70191 1.45794 -0.00743 3.13567 1.07771 -1.06265 -3.13402 2.60959 0.49004 0.00534 3.14058 -3.13637 -0.00113 0.00108 -3.13956 -3.14039 0.00216 3.06853 -0.04130 -3.12497 -0.00012 -0.00267 3.12218 3.12401 -0.00005 0.00160 -3.12246 -0.00178 3.14132 -3.12647 0.01663 0.00393 -3.13755 3.12779 -0.01369 -3.14097 -0.00086 0.00716 -3.13591 3.13944 -0.00226 -0.00832 3.13316 -3.13799 -0.02682 0.01307 3.12425 -3.12533 0.01313 0.00714 -3.13759 3.12536 -0.01539 -0.00685 3.13558 -0.00274 3.13855 -3.14121 0.00008 0.00222 -3.13922 -3.14023 0.00151 3.14110 -0.00019 -0.00208 3.13982 -3.14070 0.00075 0.00233 -3.13941 1.01441 -1.01880 3.13979 -2.12813 2.12186 -0.00274 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00012 -0.00027 -0.00031 -0.00015 -0.00008 -0.00017 -0.00010 0.00011 -0.00019 0.00013 -0.00018 -0.00010 0.00007 -0.00005 -0.00002 -0.00005 -0.00002 -0.00004 0.00003 -0.00004 0.00003 0.00007 -0.00006 0.00003 -0.00010 0.00011 0.00006 0.00004 -0.00002 0.00008 0.00021 0.00001 0.00014 -0.00017 -0.00011 -0.00010 -0.00004 0.00006 -0.00010 0.00008 -0.00008 0.00003 -0.00003 0.00001 -0.00005 -0.00003 0.00003 -0.00001 0.00005 -0.00002 -0.00005 0.00004 0.00001 0.00001 0.00004 -0.00006 -0.00002 -0.00002 0.00001 0.00002 0.00006 0.00002 -0.00001 -0.00001 -0.00005 0.00323 0.00329 0.00320 0.00353 0.00360 0.00350 0.00007 0.00002 0.00002 -0.00006 -0.00004 -0.00004 0.00000 0.00006 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00006 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00018 -0.00004 -0.00013 0.00008 -0.00008 0.00003 -0.00014 0.00014 -0.00006 -0.00001 0.00000 0.00002 -0.00004 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00003 -0.00007 0.00009 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00030 -0.00036 -0.00028 -0.00034 -0.00028 -0.00034 0.00046 0.00046 0.00046 0.00046 0.00061 0.00061 0.00016 0.00013 -0.00020 -0.00019 -0.00019 -0.00026 -0.00029 -0.00027 -0.00021 -0.00032 -0.00026 -0.00004 -0.00043 0.00001 -0.00037 -0.00015 0.00000 -0.00006 -0.00005 -0.00006 -0.00005 0.00000 0.00007 0.00000 0.00007 0.00003 -0.00011 0.00002 -0.00012 0.00009 0.00007 0.00002 0.00000 0.00011 0.00025 0.00005 0.00019 -0.00017 -0.00016 -0.00012 -0.00010 0.00005 -0.00009 0.00003 -0.00011 -0.00002 -0.00007 0.00000 -0.00005 0.00003 0.00006 0.00000 0.00003 -0.00002 -0.00005 0.00003 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00006 0.00001 -0.00001 -0.00002 -0.00004 0.00401 0.00405 0.00393 0.00439 0.00443 0.00431 3.07846 3.07536 3.70751 3.52881 2.64382 2.77057 2.38857 2.59155 1.98340 2.68326 2.65039 1.93209 2.49958 2.65138 2.65489 2.66403 2.06795 2.65600 2.06764 2.68954 2.69237 2.06137 2.07293 2.76244 2.68411 2.70007 2.09538 2.66510 2.07361 2.64415 2.06776 2.67922 2.68867 2.06701 2.06771 2.88423 2.08535 2.08531 2.08576 2.09228 2.09215 2.07784 2.13259 1.77273 1.91545 1.95627 1.89218 1.75643 2.05565 1.94858 1.82349 2.06837 2.24574 2.01317 2.02427 2.09717 2.07052 2.05952 2.15299 2.07220 2.09772 2.11314 2.05522 2.10478 2.12304 2.14339 2.04320 2.09659 2.08511 2.11524 2.08283 2.10423 2.08380 2.09515 2.08500 2.13102 2.06713 2.12438 2.11777 2.04063 2.11913 2.08505 2.07900 2.10693 2.06980 2.10645 2.17621 2.00982 2.09716 2.08021 2.08730 2.11568 2.09580 2.12109 2.06630 2.15467 2.12978 1.99873 1.90065 1.90007 1.99195 1.86984 1.89885 1.89872 1.94191 1.94113 1.83388 1.91477 1.91519 1.91546 -2.99105 -0.73506 -0.68620 1.56979 1.32141 -2.70579 2.72289 -0.40045 0.35397 -2.76937 -1.70130 1.45855 -0.00727 3.13580 1.07751 -1.06284 -3.13422 2.60933 0.48976 0.00507 3.14038 -3.13669 -0.00139 0.00104 -3.13998 -3.14038 0.00178 3.06839 -0.04131 -3.12503 -0.00017 -0.00273 3.12213 3.12400 0.00002 0.00159 -3.12239 -0.00175 3.14121 -3.12645 0.01651 0.00401 -3.13748 3.12780 -0.01369 -3.14086 -0.00061 0.00721 -3.13572 3.13927 -0.00242 -0.00844 3.13306 -3.13794 -0.02690 0.01310 3.12414 -3.12535 0.01305 0.00714 -3.13764 3.12539 -0.01533 -0.00684 3.13562 -0.00276 3.13850 -3.14118 0.00009 0.00222 -3.13920 -3.14026 0.00150 3.14109 -0.00017 -0.00205 3.13988 -3.14069 0.00074 0.00231 -3.13945 1.01841 -1.01474 -3.13946 -2.12374 2.12629 0.00157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000004 0.008580 0.001452 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.415634e-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 1 1 1 1 4 4 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 17 17 18 18 19 19 20 21 22 23 23 23 24 24 24 2 3 6 9 19 24 22 8 29 12 22 30 16 10 11 13 25 14 26 13 14 27 28 16 17 18 31 20 32 21 33 20 21 34 35 23 36 37 38 39 40 41 1.629 1.6274 1.9619 1.8674 1.3991 1.4661 1.264 1.3714 1.0496 1.4199 1.4025 1.0224 1.3227 1.403 1.4049 1.4097 1.0943 1.4055 1.0941 1.4232 1.4247 1.0908 1.0969 1.4618 1.4204 1.4288 1.1088 1.4103 1.0973 1.3992 1.0942 1.4178 1.4228 1.0938 1.0942 1.5263 1.1035 1.1035 1.1037 1.1072 1.1071 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 19 1 1 8 12 12 22 6 1 1 10 9 9 13 9 9 14 7 7 13 10 10 12 11 11 12 16 16 17 8 8 15 15 15 20 15 15 21 4 4 20 17 17 19 18 18 19 5 5 7 22 22 22 36 36 37 4 4 4 39 39 40 1 1 1 1 1 1 4 6 6 6 7 7 7 8 9 9 9 10 10 10 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 23 23 23 24 24 24 24 24 24 3 6 9 6 9 9 24 8 29 29 22 30 30 16 10 11 11 13 25 25 14 26 26 13 14 14 12 27 27 12 28 28 17 18 18 15 31 31 20 32 32 21 33 33 20 21 21 19 34 34 19 35 35 7 23 23 36 37 38 37 38 38 39 40 41 40 41 41 122.1896 101.5593 109.7497 112.0935 108.4097 100.6402 117.7784 111.6534 104.4702 118.5123 128.6724 115.3464 115.9811 120.1613 118.6313 118.0017 123.3582 118.7277 120.1893 121.0759 117.7552 120.5964 121.6405 122.8063 117.0666 120.1261 119.4678 121.194 119.3381 120.5634 119.3934 120.0432 119.4621 122.098 118.4377 121.7174 121.338 116.921 121.4171 119.4649 119.1178 120.718 118.5907 120.6913 124.688 115.1534 120.1586 119.1868 119.5927 121.2205 120.0805 121.5296 118.3899 123.4541 122.0287 114.5172 108.8992 108.8669 114.1293 107.1357 108.7999 108.7833 111.2622 111.2178 105.0729 109.7093 109.7328 109.7482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 9 9 2 2 3 3 6 6 24 24 19 19 19 1 29 22 22 30 30 12 12 30 30 6 6 1 1 11 11 1 1 10 10 9 9 25 25 9 9 26 26 7 7 14 14 7 7 13 13 17 17 18 18 16 16 18 18 16 16 17 17 15 15 32 32 15 15 33 33 4 4 21 21 4 4 20 20 5 5 5 7 7 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 6 6 6 6 6 6 9 9 9 9 9 9 19 19 24 24 24 8 8 12 12 12 12 22 22 22 22 16 16 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 8 29 8 29 8 29 10 11 10 11 10 11 20 21 39 40 41 16 16 13 14 13 14 5 23 5 23 15 31 13 25 13 25 14 26 14 26 12 27 12 27 12 28 12 28 10 27 10 27 11 28 11 28 8 31 8 31 20 32 20 32 21 33 21 33 19 34 19 34 19 35 19 35 17 34 17 34 18 35 18 35 36 37 38 36 37 -171.3574 -42.0953 -39.3006 89.9615 75.7275 -155.0105 155.9838 -22.9703 20.2546 -158.6995 -97.5122 83.5337 -0.4258 179.6607 61.7482 -60.8856 -179.5663 149.5186 28.0774 0.306 179.9421 -179.7007 -0.0646 0.062 -179.8833 -179.9312 0.1235 175.8139 -2.3666 -179.0473 -0.0068 -0.153 178.8875 178.9923 -0.0028 0.0914 -178.9037 -0.1019 179.9845 -179.1336 0.9528 0.2249 -179.7686 179.2089 -0.7846 -179.9643 -0.0491 0.4103 -179.6745 179.8768 -0.1297 -0.4768 179.5167 -179.7936 -1.5365 0.7491 179.0062 -179.0682 0.752 0.409 -179.7708 179.0702 -0.8817 -0.3924 179.6557 -0.1571 179.8256 -179.9779 0.0048 0.1271 -179.8643 -179.9221 0.0866 179.9716 -0.0108 -0.119 179.8986 -179.9488 0.0428 0.1335 -179.8749 58.1212 -58.3727 -180.1032 -121.9326 121.5735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 330.25389999999976 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6.693780 8.381604 3.459300 4.706443 3.914146 2.180897 2.168401 3.440935 1.094183 8.497962 9.741515 4.019453 5.666707 8.775688 6.448931 9.301546 7.032716 9.330279 5.635145 5.011409 2.529927 4.351208 0.000000 9.062933 9.910879 9.603498 11.794377 2.753119 9.482068 3.194864 9.309805 7.216573 6.498931 6.853087 4.504067 5.108460 5.550365 10.377265 10.260762 11.578834 9.512117 11.235456 11.982682 9.981155 2.153657 1.103491 13.140288 7.164644 7.718031 4.713747 5.537042 10.484303 3.305518 11.130751 12.320270 8.621444 12.976907 9.540519 0.000000 9.053796 9.790998 9.491059 12.780313 2.754144 9.824448 3.192324 9.786785 7.212679 6.494148 6.849268 4.500779 5.103301 5.546079 11.115498 10.872674 12.410275 10.258138 12.160970 12.900597 10.826626 2.153270 1.103530 14.181260 7.155554 7.710790 4.707620 5.531786 10.798164 3.302942 11.747707 13.139873 9.270897 13.941016 10.382558 1.775682 0.000000 8.612359 9.192279 9.341373 12.688100 3.366405 9.183405 2.573543 9.274168 6.750783 6.321439 6.099315 3.984192 4.989192 4.703275 10.696129 10.333260 11.955014 10.013607 11.962276 12.548494 10.696190 2.219248 1.103741 14.032284 7.171544 6.820533 4.925817 4.414682 10.116385 2.182512 11.103939 12.583284 9.082223 13.557616 10.402107 1.794701 1.794547 0.000000 10.313323 11.581445 10.141342 2.133725 11.868707 8.860404 12.311414 7.611423 10.575127 10.206693 11.415491 11.561207 10.731499 11.882253 5.211490 6.583537 4.233411 5.135256 2.781477 2.883167 4.103595 12.443827 13.546858 1.107186 9.717729 11.848461 10.676149 12.645962 9.145459 12.962558 6.869461 4.756821 6.140513 2.389081 4.521626 13.205388 14.336177 14.058415 0.000000 10.142451 11.431487 9.714353 2.133122 12.213499 8.856247 12.750447 7.593072 10.620130 10.219809 11.623149 11.881874 10.897056 12.217409 5.199094 6.564997 4.224030 5.124928 2.774695 2.876257 4.095563 12.889695 14.109338 1.107115 9.571461 12.062859 10.824324 13.077350 9.064599 13.478652 6.855524 4.748166 6.130470 2.386480 4.515450 13.862974 14.821519 14.680325 1.810622 0.000000 11.014503 12.403663 10.613740 2.048667 12.016807 9.792316 12.781415 8.465741 11.213275 10.648855 12.172338 12.082485 11.116236 12.578247 6.126435 7.574428 5.365736 5.712228 3.326814 3.963409 4.430133 12.746259 13.852484 1.099547 10.035033 12.720491 10.899689 13.414771 10.154215 13.524218 8.019704 6.053138 6.601837 3.686178 4.478682 13.478030 14.543238 14.483155 1.804698 1.804812 0.000000 0.2472275 0.0919724 0.0710487 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= 265 265 265 265 265 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 16653 NPrTT= 84809 LenC2= 12618 LenP2D= 38023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.97D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 261 261 261 261 261 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1480.66479306049 -1480.41412385217 0.250669208323 -1481.11357316451 -0.699449312342 -1481.20098376527 -0.087410600760 -1481.35925403557 -0.158270270294 -1481.37882788232 -0.019573846758 -1481.38110037809 -0.002272495765 -1481.38151135422 -0.000410976127 -1481.38157860331 -0.000067249089 -1481.38158349401 -0.000004890704 -1481.38156446564 0.000019028368 -1481.38156405600 0.000000409639 -1481.38156504897 -0.000000992964 -1481.38156533223 -0.000000283264 -1481.38156538336 -0.000000051132 -1481.38156538874 -0.000000005378 -1481.38156538908 -0.000000000335 -1481.38156538913 -0.000000000058 -1481.38156538912 0.000000000015 -1481.38156539 19 1.477697178284e+03 -7.645074869549e+03 2.600773587404e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 983040000 MDV= 186634757 LenX= 186634757 LenY= 186554792 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.07080528e-01 1.95310934e+00 -3.17809081e+00 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 16 8 8 8 8 7 7 7 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 0.025717075 0.104655657 -0.047277810 -0.084448332 -0.132951971 -0.087624962 0.037479951 -0.010815075 0.167459345 -0.001080632 0.024660883 0.022367892 0.029345721 -0.002335366 0.041420358 0.061271849 0.023083500 -0.018677188 -0.003574277 0.004261677 -0.002845193 -0.030092369 -0.024667249 0.002406424 -0.009157676 0.017912603 -0.001239545 0.002906660 0.008509602 0.006803903 -0.008527218 -0.000232598 -0.015549970 0.000059963 0.012761946 0.007203928 0.015749517 -0.006142227 0.020066349 -0.004032015 -0.007657845 -0.010469077 -0.018742955 -0.017787691 -0.003736517 0.008358399 -0.006447230 -0.013225180 0.005904154 -0.000516735 -0.004507107 0.002137263 0.018573644 0.014814086 0.006448530 -0.007205231 -0.010501687 0.001241360 -0.017940480 -0.016634530 -0.012139325 0.005244048 0.012603228 -0.025210864 0.003723462 -0.034753459 -0.003550975 0.003841424 -0.002276640 0.017715832 0.011640150 -0.001194007 0.002923432 -0.004133385 0.004028868 -0.000504730 -0.007197911 -0.001072446 -0.004764198 0.010136110 -0.001268282 -0.004163715 0.001349113 -0.004968390 -0.003142457 -0.006074456 0.000107661 -0.003056953 0.003030314 -0.002506676 0.002873170 -0.000518629 -0.001839187 -0.000103111 -0.004952241 -0.004155060 -0.004991468 -0.003619906 0.000143135 0.005581743 0.003666092 -0.000269864 0.001574410 0.004759706 0.003231222 -0.000337986 0.003529476 -0.008053807 0.000737495 0.002180501 0.002140111 -0.008294562 0.000375037 -0.003062091 -0.000592320 -0.003376445 -0.008333336 0.002773559 -0.008009506 -0.003108397 -0.000291945 0.004687232 0.004353894 0.167459345 0.027596318 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1481.46937933310 -1481.46938770882 -0.000008375720 -1481.46938428643 0.000003422388 -1481.46938778750 -0.000003501073 -1481.46938791744 -0.000000129939 -1481.46938792487 -0.000000007431 -1481.46938792549 -0.000000000615 -1481.46938792563 -0.000000000141 -1481.46938792566 -0.000000000025 -1481.46938793 9 1.475315042960e+03 -7.488149868331e+03 2.524291608208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 983040000 MDV= 186634757 LenX= 186634757 LenY= 186554792 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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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5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74108 1.22729 0.97869 1.00414 1.15114 0.59223 1.79736 1.79713 1.79563 0.20963 0.20871 0.20891 0.69768 0.70579 0.68607 0.47846 0.41405 0.35425 1.13287 0.85889 0.98079 1.01493 1.11441 0.98144 1.16240 0.44713 0.37183 0.47437 1.13289 0.85887 0.98329 1.01437 1.15909 1.23965 0.85370 0.46699 0.50127 0.30103 1.13234 0.85935 0.94647 0.90027 0.98916 1.17348 1.26533 0.16493 0.37967 0.44726 1.13252 0.85919 0.97398 0.86264 1.08056 1.26963 1.02816 0.32945 0.42767 0.28169 1.15980 0.83048 0.86667 0.88998 0.97319 0.94552 0.97863 0.25040 0.17240 0.40907 1.15917 0.83109 0.82670 0.74282 1.06350 0.99340 1.05808 0.32705 0.15249 0.30022 1.15980 0.83027 0.89060 0.75402 0.92973 1.00772 0.95280 0.01122 0.18475 0.27279 1.17441 0.81391 0.74913 0.58656 0.85034 0.82386 0.90986 0.11074 -0.02228 0.06985 1.17440 0.81399 0.75575 0.56398 0.85764 0.88161 0.87051 0.18925 -0.05574 0.17664 1.17438 0.81405 0.75606 0.53750 0.82853 0.93248 0.85328 0.07560 0.12115 0.11768 1.17442 0.81409 0.76945 0.31082 0.83569 0.83986 0.88579 0.00253 -0.08401 -0.05028 1.17435 0.81406 0.75269 0.55888 0.82687 0.93843 0.85885 0.10809 0.13537 0.15288 1.17434 0.81411 0.74748 0.55690 0.86878 0.89015 0.86910 0.22779 0.08342 0.19110 1.17434 0.81403 0.75696 0.40357 0.90368 0.88074 0.83024 -0.17882 -0.11210 0.06780 1.17438 0.81411 0.76563 0.51777 0.85354 0.90819 0.83195 0.03626 0.21952 0.23979 1.17439 0.81401 0.75078 0.57416 0.90804 0.89040 0.80706 0.05254 0.19844 0.22316 1.17439 0.81403 0.75454 0.55820 0.94906 0.86679 0.79079 0.16395 0.08333 0.18278 1.17449 0.81404 0.77942 0.31180 0.86655 0.82051 0.83426 -0.09401 0.03805 0.12632 1.17431 0.81415 0.74611 0.52312 0.93387 0.87435 0.83203 0.15152 0.07904 0.21945 1.17435 0.81409 0.75024 0.54901 0.89170 0.90966 0.82531 0.02716 0.17548 0.22473 1.17459 0.81417 0.79605 0.24152 0.82206 0.84025 0.80305 0.08916 0.10282 0.08657 1.17419 0.81432 0.72646 0.71991 0.90188 0.91365 0.92427 0.19146 0.19952 0.21255 1.17435 0.81432 0.74862 0.68857 0.70896 0.97746 0.94889 0.07097 0.22078 0.18451 0.50602 0.21001 0.50704 0.21024 0.50256 0.17746 0.51387 0.25499 0.48653 0.22450 0.49629 0.19603 0.51293 0.27461 0.51526 0.26134 0.51165 0.21886 0.51535 0.24236 0.51088 0.23493 0.50283 0.23420 0.50278 0.23389 0.51100 0.27432 0.51147 0.26541 0.51138 0.26435 0.51270 0.23886 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 S O O O O N N N 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 0.951755 -0.539069 -0.511143 -0.258256 -0.245491 -0.476161 -0.454533 0.006310 -0.066394 -0.228015 -0.210723 0.501621 -0.320479 -0.423156 0.459559 -0.361154 -0.392974 -0.337847 0.328562 -0.347935 -0.341727 0.229766 -0.778202 -0.537439 0.283971 0.282716 0.319987 0.231148 0.288969 0.307677 0.212459 0.223396 0.269498 0.242283 0.254198 0.262973 0.263333 0.214679 0.223120 0.224270 0.248449 0.00000 3.84512038e-01 1.46722070e+00 -2.36159928e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9773 3.7293 -6.0026 7.1340 -77.5332 -161.5710 -152.0707 -21.2194 10.0518 2.9244 52.8584 -31.1794 -21.6790 -21.2194 10.0518 2.9244 141.0350 102.8118 7.3061 44.1824 150.0375 -125.4786 -4.4835 17.1376 -60.4009 43.7071 -9670.6054 -4963.4298 -727.8068 97.5817 248.2868 -131.2881 -77.9419 121.5481 -16.9310 -2765.4762 -2362.5827 -948.1220 -159.9803 132.6519 88.5400 0 -1481.4693879 8.885E-9 7.127E-6 39.2989366,-23.1811062,-16.1178304,-15.7761042,7.4733021,2.174219 C01 [X(C16H17N3O4S1)] 0.384512 1.4672207 -2.3615993 @ 0.000004380 0.000038735 0.000001880 -0.000018377 -0.000022994 -0.000007662 0.000004098 -0.000000605 0.000004246 0.000009106 -0.000013583 -0.000003516 0.000005942 0.000009369 0.000000132 -0.000006512 -0.000011214 0.000002949 0.000010472 0.000003388 -0.000007093 0.000009403 0.000006348 0.000000217 0.000010210 -0.000017292 -0.000000216 -0.000004151 0.000003877 -0.000000538 -0.000001040 0.000007358 -0.000003560 -0.000004740 0.000001646 0.000004028 0.000008814 0.000001767 -0.000004592 -0.000001852 -0.000002650 0.000002319 -0.000000909 0.000005330 0.000001345 -0.000011255 -0.000006488 0.000012740 0.000001866 0.000001423 -0.000001087 0.000000262 -0.000003496 -0.000003562 0.000002194 0.000012827 0.000004155 -0.000001464 -0.000007896 -0.000001374 0.000001634 -0.000001005 -0.000000833 -0.000015805 -0.000012319 -0.000003847 -0.000007907 -0.000016808 -0.000006746 -0.000016651 0.000003754 0.000005156 0.000000028 0.000001539 -0.000000388 -0.000000760 -0.000000485 0.000001452 -0.000003880 0.000000354 0.000001518 -0.000001092 -0.000000462 0.000000568 0.000002021 0.000004695 -0.000001607 0.000006313 0.000000606 -0.000001982 0.000001933 0.000001002 -0.000001099 -0.000000218 -0.000002168 0.000002286 0.000000086 -0.000000244 0.000001781 0.000000523 -0.000000709 0.000003091 0.000000113 -0.000000765 0.000000705 0.000002872 0.000006218 0.000001418 0.000008073 0.000008377 -0.000002935 0.000001235 0.000009664 -0.000000105 0.000002153 -0.000003017 0.000000075 0.000001988 -0.000002237 0.000001258 0.000000893 -0.000001841 -0.000000577 330.25389999999976 AuxInfo=1/0/N:23,24,17,18,13,14,20,21,10,11,16,22,15,12,19,9,8,7,6,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1,22.1/rA:41SO1O1OO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s6;s1;s9;s9;s7;s10s12;s11s12;;s8s15;s15;s15;s4;s17s19;s18s19;s5s7;s22;s4;s10;s11;s13;s14;s6;s7;s16;s17;s18;s20;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000227016 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H17N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.25389999999976 0 1 AuxInfo=1/0/N:23,24,17,18,13,14,20,21,10,11,16,22,15,12,19,9,8,7,6,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1,22.1/rA:41SO1O1OO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s6;s1;s9;s9;s7;s10s12;s11s12;;s8s15;s15;s15;s4;s17s19;s18s19;s5s7;s22;s4;s10;s11;s13;s14;s6;s7;s16;s17;s18;s20;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15224.inp" -scrdir="/scratch/" chk=000227016-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 000227016 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 32 16 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000104 0.000034 0.079816 0.026981 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.549158e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2007.0737950352 282 656 282 91 91 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 41 41 41 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 0 330.25389999999976 AuxInfo=1/0/N:23,24,17,18,13,14,20,21,10,11,16,22,15,12,19,9,8,7,6,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1,22.1/rA:41SO1O1OO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s6;s1;s9;s9;s7;s10s12;s11s12;;s8s15;s15;s15;s4;s17s19;s18s19;s5s7;s22;s4;s10;s11;s13;s14;s6;s7;s16;s17;s18;s20;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.629009 0.000000 1.627399 2.850727 0.000000 9.003845 10.422622 8.637953 0.000000 7.033979 8.096636 7.254899 10.201538 0.000000 1.961918 2.789917 2.983172 7.838074 7.708542 0.000000 6.069780 6.772598 6.775673 10.860347 2.349300 6.728376 0.000000 2.777640 4.000294 3.226515 6.490485 7.445473 1.371358 6.841096 0.000000 1.867394 2.862986 2.838146 9.166160 5.290598 2.947748 4.202773 3.427963 0.000000 2.822517 4.106772 3.107675 8.610654 4.254854 3.778441 3.766930 3.769785 1.403048 0.000000 2.815029 3.139751 4.091378 10.141051 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6.727259 4.653865 10.704522 4.904099 10.380758 4.017848 7.433298 7.626102 8.204898 9.268142 8.581011 9.093308 2.180553 2.697887 1.097307 3.444469 3.430872 2.167758 3.917636 11.008187 12.301466 4.957493 7.275533 8.312086 8.979245 9.827575 4.825404 10.905785 2.409553 0.000000 4.669506 6.200365 4.483732 4.553310 6.642929 3.901360 6.852600 2.597858 4.627478 4.106358 5.685151 5.836346 4.817688 6.210590 2.176043 2.743348 3.434202 1.094208 3.442597 3.930531 2.172107 7.190943 8.576933 5.863891 3.586209 6.327696 4.919490 7.164036 4.672944 7.616802 3.837510 4.342009 0.000000 8.533185 9.665308 8.398505 2.789255 11.412563 6.992689 11.529666 5.847728 9.110331 8.973120 9.978702 10.570308 9.747357 10.674797 3.452598 4.658713 2.170024 3.930168 2.194118 1.093812 3.460824 11.896326 13.133794 2.592126 8.484596 10.272346 9.893615 11.458501 7.104769 12.150642 4.751095 2.484444 5.024209 0.000000 7.164830 8.711948 6.761791 2.555822 7.737050 6.359192 8.508921 5.004690 7.037643 6.283071 8.063997 7.758613 6.693780 8.381604 3.459301 4.706443 3.914146 2.180897 2.168402 3.440935 1.094184 8.497962 9.741514 4.019454 5.666707 8.775688 6.448930 9.301546 7.032716 9.330279 5.635146 5.011410 2.529927 4.351209 0.000000 9.062933 9.910879 9.603499 11.794377 2.753119 9.482069 3.194865 9.309805 7.216574 6.498931 6.853087 4.504067 5.108460 5.550365 10.377265 10.260762 11.578834 9.512117 11.235455 11.982682 9.981155 2.153657 1.103491 13.140288 7.164644 7.718031 4.713747 5.537042 10.484303 3.305518 11.130752 12.320270 8.621445 12.976907 9.540519 0.000000 9.053796 9.790999 9.491059 12.780312 2.754144 9.824448 3.192325 9.786785 7.212679 6.494148 6.849268 4.500780 5.103301 5.546079 11.115499 10.872674 12.410275 10.258138 12.160970 12.900597 10.826626 2.153270 1.103530 14.181260 7.155554 7.710790 4.707619 5.531787 10.798164 3.302942 11.747707 13.139873 9.270897 13.941016 10.382557 1.775681 0.000000 8.612359 9.192279 9.341374 12.688100 3.366405 9.183405 2.573544 9.274169 6.750783 6.321440 6.099315 3.984192 4.989193 4.703275 10.696129 10.333261 11.955015 10.013607 11.962276 12.548494 10.696191 2.219248 1.103741 14.032284 7.171545 6.820534 4.925817 4.414683 10.116385 2.182512 11.103939 12.583285 9.082224 13.557617 10.402107 1.794701 1.794547 0.000000 10.313323 11.581446 10.141342 2.133725 11.868707 8.860404 12.311414 7.611423 10.575127 10.206692 11.415491 11.561207 10.731499 11.882253 5.211490 6.583537 4.233411 5.135257 2.781477 2.883167 4.103594 12.443826 13.546858 1.107185 9.717728 11.848461 10.676149 12.645962 9.145459 12.962558 6.869461 4.756822 6.140513 2.389081 4.521626 13.205388 14.336176 14.058415 0.000000 10.142451 11.431488 9.714353 2.133123 12.213500 8.856247 12.750447 7.593073 10.620131 10.219809 11.623150 11.881875 10.897057 12.217410 5.199094 6.564998 4.224030 5.124929 2.774695 2.876257 4.095563 12.889696 14.109339 1.107116 9.571461 12.062860 10.824324 13.077351 9.064599 13.478653 6.855525 4.748166 6.130470 2.386480 4.515451 13.862974 14.821519 14.680326 1.810621 0.000000 11.014503 12.403663 10.613739 2.048667 12.016807 9.792315 12.781414 8.465741 11.213275 10.648855 12.172337 12.082485 11.116235 12.578248 6.126435 7.574428 5.365735 5.712228 3.326814 3.963408 4.430133 12.746259 13.852484 1.099547 10.035033 12.720491 10.899688 13.414771 10.154214 13.524218 8.019703 6.053138 6.601836 3.686178 4.478682 13.478030 14.543237 14.483155 1.804698 1.804811 0.000000 C16H17N3O4S 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 0 330.25389999999976 AuxInfo=1/0/N:23,24,17,18,13,14,20,21,10,11,16,22,15,12,19,9,8,7,6,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1,22.1/rA:41SO1O1OO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s6;s1;s9;s9;s7;s10s12;s11s12;;s8s15;s15;s15;s4;s17s19;s18s19;s5s7;s22;s4;s10;s11;s13;s14;s6;s7;s16;s17;s18;s20;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2472275 0.0919724 0.0710487 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= 16653 NPrTT= 84809 LenC2= 12618 LenP2D= 38023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.97D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 261 261 261 261 261 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1480.71605577498 -1479.75658564491 0.959470130071 -1479.45865175156 0.297933893357 -1479.02794782140 0.430703930155 -1481.23168169460 -2.203733873203 -1481.19982337519 0.031858319413 -1481.44370290262 -0.243879527428 -1481.45429340694 -0.010590504319 -1481.46357186093 -0.009278453995 -1481.46903840622 -0.005466545284 -1481.46930495287 -0.000266546650 -1481.46936616966 -0.000061216793 -1481.46937011061 -0.000003940954 -1481.46937840897 -0.000008298353 -1481.46936894025 0.000009468721 -1481.46937954260 -0.000010602353 -1481.46937972298 -0.000000180378 -1481.46937988787 -0.000000164891 -1481.46937994017 -0.000000052304 -1481.46937995739 -0.000000017223 -1481.46937995798 -0.000000000587 -1481.46937995804 -0.000000000060 -1481.46937995804 -0.000000000002 -1481.46937996 23 1.475315043597e+03 -7.488149898522e+03 2.524291679932e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738160. IVT= 261052 IEndB= 261052 NGot= 939524096 MDV= 143118389 LenX= 143118389 LenY= 143038424 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807489514. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 1.28D+03 2.55D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 3.37D+02 2.79D+00. 123 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 1.63D+00 1.86D-01. 123 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 1.21D-03 2.43D-03. 103 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 2.07D-07 3.38D-05. 20 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 1.65D-11 7.27D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 2.35D-15 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 618 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 291.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 410.628 33.707 300.906 6.698 25.813 162.252 712.479 147.062 629.281 29.689 98.739 386.169 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3760S Mon Jan 8 12:33:47 2018 -88.29157 -18.80294 -18.76767 -18.76570 -18.75610 -14.06576 -14.06256 -14.04396 -10.02831 -9.98261 -9.97466 -9.95878 -9.95865 -9.94885 -9.94014 -9.93725 -9.93566 -9.92393 -9.92174 -9.92110 -9.91977 -9.91612 -9.91124 -9.91006 -7.88325 -5.90323 -5.90127 -5.90028 -0.97854 -0.97413 -0.97131 -0.92982 -0.88590 -0.87981 -0.80572 -0.79037 -0.75228 -0.72727 -0.70723 -0.69731 -0.68766 -0.68218 -0.64868 -0.63275 -0.59634 -0.58114 -0.56866 -0.56189 -0.53799 -0.53229 -0.51184 -0.49135 -0.48294 -0.47643 -0.45438 -0.44890 -0.43039 -0.42859 -0.42333 -0.42124 -0.42112 -0.41714 -0.40413 -0.40222 -0.39265 -0.38769 -0.38604 -0.37575 -0.37535 -0.36834 -0.36412 -0.36104 -0.34614 -0.34213 -0.33525 -0.33352 -0.31962 -0.29491 -0.29196 -0.28758 -0.26919 -0.25427 -0.25079 -0.24267 -0.24096 -0.23662 -0.23079 -0.22996 -0.22247 -0.22159 -0.18481 -0.10836 -0.08313 -0.06895 -0.06231 -0.04505 -0.04340 -0.01136 0.00191 0.00862 0.01925 0.02992 0.03613 0.06631 0.07797 0.08320 0.08372 0.09105 0.09658 0.10029 0.10425 0.11376 0.12643 0.13136 0.13627 0.14853 0.15003 0.15225 0.15267 0.15484 0.16135 0.16237 0.17574 0.18033 0.18122 0.18707 0.20117 0.21016 0.22394 0.22419 0.22967 0.23219 0.24560 0.25110 0.25321 0.25857 0.26044 0.26304 0.28385 0.28603 0.28837 0.29100 0.30113 0.30353 0.30837 0.31259 0.31532 0.32581 0.32889 0.33469 0.34076 0.34735 0.35296 0.35634 0.36147 0.37301 0.37453 0.37811 0.38175 0.38204 0.38792 0.39027 0.39321 0.40205 0.40569 0.41709 0.41993 0.42146 0.42281 0.42617 0.42811 0.43916 0.44996 0.46661 0.47716 0.48256 0.48369 0.48994 0.49296 0.50991 0.52838 0.54253 0.55574 0.56148 0.58047 0.58684 0.60179 0.60744 0.61092 0.61336 0.61984 0.63530 0.64043 0.64667 0.65215 0.66061 0.68462 0.69572 0.70321 0.71750 0.72818 0.74697 0.75793 0.76769 0.77354 0.77587 0.79358 0.79367 0.80900 0.81521 0.82047 0.84032 0.84752 0.86075 0.89143 0.90642 0.91466 0.92638 0.92978 0.93518 0.95240 0.96852 0.97953 0.98626 1.00471 1.02003 1.03247 1.03777 1.03832 1.04076 1.04326 1.05331 1.06748 1.08469 1.09358 1.12693 1.14033 1.17287 1.19343 1.20313 1.20499 1.23245 1.27960 1.30319 1.34829 1.36867 1.38542 1.43184 1.45769 1.46326 1.48635 1.56504 1.66694 1.77071 5.07133 5.08327 5.13622 7.39885 22.26300 22.26576 22.39006 22.50212 22.50552 22.52421 22.55212 22.56246 22.58084 22.59316 22.60594 22.65169 22.69439 22.71638 22.75553 22.77389 31.38316 31.47083 31.50929 41.43414 41.44312 41.52492 41.54651 191.64049 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 S O O O O N N N 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 0.951734 -0.539061 -0.511138 -0.258273 -0.245455 -0.476165 -0.454368 0.006298 -0.066474 -0.227882 -0.210726 0.501566 -0.320630 -0.423069 0.459430 -0.361072 -0.392939 -0.337766 0.328645 -0.347956 -0.341707 0.229674 -0.778252 -0.537492 0.283942 0.282726 0.320021 0.231146 0.288967 0.307644 0.212431 0.223371 0.269481 0.242276 0.254187 0.262985 0.263338 0.214691 0.223138 0.224278 0.248455 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 S O O O O N N N C C C C C C C C C C C C C C C C 0.951734 -0.539061 -0.511138 -0.258273 -0.245455 -0.187198 -0.146724 0.006298 -0.066474 0.056059 0.072000 0.501566 -0.000609 -0.191923 0.459430 -0.148641 -0.169568 -0.068285 0.328645 -0.105680 -0.087520 0.229674 -0.037238 0.158380 0.00000 3.16287954e-01 1.43465296e+00 -2.39140230e+00 4.10628358e+02 3.37071285e+01 3.00905555e+02 6.69764798e+00 2.58130455e+01 1.62251802e+02 -3.3043 -1.7683 0.0004 0.0005 0.0016 5.5202 6.3214 20.1037 22.8507 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.8809 20.0412 22.7772 39.8981 40.6391 47.6411 68.1384 74.4808 89.5796 97.8844 121.0540 138.1803 155.2016 168.7076 181.0762 196.2819 211.9773 213.9139 233.5722 254.0403 290.1406 307.0195 326.9932 341.7925 369.1797 381.3687 392.4215 412.0728 414.8787 421.6840 442.1675 466.5694 510.9009 528.0429 531.2345 549.9490 587.0381 597.9131 618.8870 630.9785 652.9976 674.8284 730.2781 734.7691 739.1808 774.6653 808.6356 809.3473 824.8836 831.0932 848.2133 862.8787 872.5867 913.2392 929.9905 946.4128 948.6625 959.6817 984.5572 986.8295 987.3177 995.7487 997.8649 1002.6303 1019.1797 1041.1076 1057.0322 1112.4092 1114.5535 1121.4499 1156.2246 1175.5738 1183.6027 1214.5955 1229.3163 1249.3718 1264.3168 1275.5620 1296.0827 1304.5153 1365.4245 1372.9239 1392.6126 1393.0444 1407.7987 1431.5492 1437.5417 1449.1197 1468.3072 1469.9675 1472.5266 1476.8953 1499.9046 1503.7556 1548.7639 1579.8918 1596.2783 1601.7326 1620.3057 1632.2927 2963.5256 2981.8277 2997.8879 3053.1358 3100.0352 3100.4121 3122.1701 3126.1635 3129.5021 3154.7594 3163.9967 3164.7853 3167.8041 3175.3173 3179.9521 3198.9048 3532.9067 6.3357 3.7163 4.3912 2.2734 2.2348 2.8370 4.0810 5.1442 5.6996 6.5790 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