Gaussian 09 GINC-KIMIK2024 CBGUSER 000264427 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 316.2668999999998 0 1 AuxInfo=1/0/N:24,26,25,18,19,21,22,14,23,20,9,12,17,15,13,2,11,16,5,10,8,3,6,4,7,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1/rA:46O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;;s1s4s6;;s3;s8;s6s8;s4;s5;s5;s6;s13;s10s15;s9;s12s18;s8;s14;s16s21;s10;s16;s20;s23s25;s2;s2;s9;s11;s13;s12;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26088.inp" -scrdir="/scratch/" chk=000264427.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 000264427 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 12 12 12 12 12 12 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 2 2 3 3 4 4 5 5 6 6 6 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 23 23 24 24 24 25 25 26 7 3 5 27 28 4 9 7 12 13 14 7 11 15 10 11 20 18 29 17 23 30 19 32 16 31 21 33 17 34 22 24 35 19 36 37 25 38 22 39 40 26 41 42 43 44 26 45 46 1.2132 1.5055 1.5076 1.1105 1.117 1.4064 1.4051 1.4978 1.4023 1.3996 1.4038 1.4967 1.3762 1.4287 1.4199 1.4295 1.4318 1.3955 1.0886 1.4316 1.4317 1.0937 1.3953 1.091 1.4041 1.0902 1.3963 1.0866 1.371 1.0924 1.4034 1.4937 1.0891 1.3998 1.0898 1.0881 1.3719 1.09 1.3975 1.0893 1.0868 1.3722 1.0889 1.0993 1.0969 1.1018 1.4265 1.0888 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 27 2 2 4 3 3 7 2 2 13 7 7 11 1 1 4 10 10 11 3 3 18 8 8 17 6 6 8 4 4 19 5 5 16 5 5 21 6 6 17 13 13 22 10 10 15 9 9 19 12 12 18 8 8 25 14 14 22 16 16 21 10 10 26 16 16 16 42 42 43 20 20 26 23 23 25 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 26 26 26 5 27 28 27 28 28 4 9 9 7 12 12 13 14 14 11 15 15 4 6 6 11 20 20 18 29 29 17 23 23 8 30 30 19 32 32 16 31 31 21 33 33 17 34 34 22 24 24 15 35 35 19 36 36 18 37 37 25 38 38 22 39 39 21 40 40 26 41 41 42 43 44 43 44 44 26 45 45 25 46 46 110.5111 111.0404 109.8727 110.1805 110.96 104.1175 121.16 119.7541 119.079 121.1426 120.225 118.6176 120.0697 119.995 119.9308 121.2645 118.1992 120.4989 122.0896 121.525 116.3845 119.2908 119.2761 121.4331 120.44 119.7611 119.7987 119.2296 119.1011 121.6686 120.2243 120.8594 118.9111 120.2488 119.748 120.003 120.2508 120.1099 119.6393 119.7099 120.1603 120.1295 120.2729 118.2888 121.4361 119.6247 119.6194 120.7493 120.4747 118.7112 120.8129 120.2821 119.8617 119.8562 119.7219 120.1287 120.1494 120.3847 118.6062 121.009 120.576 119.7351 119.6887 119.9032 120.1688 119.9279 120.371 118.661 120.9679 111.6708 112.9671 110.6707 107.12 106.927 107.1746 120.3391 120.9457 118.7151 120.5271 120.8493 118.6236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D115 D116 D117 D118 5 5 27 27 28 28 3 3 27 27 28 28 2 2 9 9 2 2 4 4 3 3 12 12 3 3 7 7 2 2 14 14 2 2 13 13 11 11 15 15 7 7 15 15 7 7 11 11 11 11 20 20 10 10 20 20 10 10 11 11 3 3 29 29 8 8 23 23 8 8 17 17 4 4 32 32 5 5 31 31 5 5 33 33 6 6 34 34 13 13 24 24 13 13 13 22 22 22 9 9 36 36 8 8 38 38 14 14 39 39 10 10 41 41 20 20 45 45 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 9 9 9 9 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 7 7 7 7 11 11 11 11 15 15 15 15 10 10 10 10 11 11 11 11 20 20 20 20 18 18 18 18 17 17 17 17 23 23 23 23 19 19 19 19 16 16 16 16 21 21 21 21 17 17 17 17 22 22 22 22 24 24 24 24 24 24 19 19 19 19 25 25 25 25 22 22 22 22 26 26 26 26 26 26 26 26 4 9 4 9 4 9 13 14 13 14 13 14 7 12 7 12 18 29 18 29 1 6 1 6 19 32 19 32 16 31 16 31 21 33 21 33 1 4 1 4 8 30 8 30 17 34 17 34 17 23 17 23 6 30 6 30 25 38 25 38 19 36 19 36 15 35 15 35 26 41 26 41 18 37 18 37 22 24 22 24 22 39 22 39 10 35 10 35 21 40 21 40 42 43 44 42 43 44 12 37 12 37 26 45 26 45 16 40 16 40 25 46 25 46 23 46 23 46 -80.7301 98.3084 156.6851 -24.2764 42.0445 -138.917 100.5762 -78.6518 -136.3378 44.4342 -21.562 159.21 -2.3742 179.0463 178.581 0.0015 -179.5153 0.5784 -0.4568 179.6369 -58.688 121.6476 119.9138 -59.7505 0.4614 -179.7095 -178.1536 1.6755 -178.5789 1.4306 0.6496 -179.341 179.1319 -0.6371 -0.0971 -179.8662 143.1617 -37.1719 -34.6268 145.0395 -177.9145 1.2446 -0.1765 178.9826 178.7051 -0.7605 0.8989 -178.5666 0.68 -179.6204 -179.3607 0.3389 -0.604 -179.7794 179.4376 0.2622 -0.2552 179.6569 179.7031 -0.3847 0.453 -179.6069 -179.6408 0.2993 0.0286 179.6354 -179.6631 -0.0562 -0.1917 179.8018 179.5003 -0.5062 -0.4684 179.5717 179.7029 -0.257 -0.684 178.392 179.3065 -1.6175 -0.4207 179.7003 179.3484 -0.5305 -0.8147 179.5867 178.6337 -0.9649 0.1678 -179.7068 -178.8975 1.2279 49.8353 170.6614 -69.1621 -131.0993 -10.2732 109.9033 0.0129 179.9727 -179.9273 0.0325 0.018 -179.9675 -179.8921 0.1224 0.3849 -179.7402 -179.7361 0.1388 -0.046 179.9681 179.9607 -0.0252 0.1351 -179.8787 -179.8791 0.1071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 99396 LenC2= 17139 LenP2D= 54071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.17D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00523 0.00803 0.00830 0.01206 0.01495 0.01549 0.01568 0.01703 0.01711 0.01727 0.01741 0.01909 0.01934 0.01940 0.01953 0.02016 0.02039 0.02047 0.02056 0.02067 0.02069 0.02075 0.02091 0.02095 0.02099 0.02107 0.02113 0.02121 0.02128 0.02135 0.02164 0.02182 0.02213 0.02256 0.02279 0.02500 0.02696 0.04458 0.05604 0.06390 0.07174 0.07274 0.10086 0.13344 0.15553 0.15864 0.15944 0.15993 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16014 0.16021 0.16032 0.16083 0.19118 0.21980 0.22000 0.22009 0.22283 0.22546 0.22665 0.23435 0.23482 0.23570 0.24178 0.24374 0.24562 0.24720 0.24778 0.24995 0.25360 0.26631 0.27709 0.30935 0.31669 0.32069 0.32525 0.32843 0.33493 0.33610 0.33810 0.34036 0.34188 0.34528 0.34605 0.34713 0.34813 0.34838 0.34872 0.34902 0.34920 0.34938 0.34953 0.34969 0.35032 0.35131 0.35202 0.35424 0.36131 0.37073 0.38691 0.39142 0.39746 0.40532 0.41063 0.41501 0.41632 0.41677 0.42106 0.43852 0.44941 0.45207 0.45465 0.45911 0.46053 0.46082 0.46617 0.48386 0.48608 0.49308 0.49972 0.52427 0.84921 RFO step: Lambda=-2.01427508D-08. 1 2 0.00178855 0.00000082 0.00000044 0.00000002 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 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 D115 D116 D117 D118 2.40489 2.88859 2.89597 2.09159 2.08375 2.70447 2.67461 2.85235 2.68377 2.67369 2.68359 2.83449 2.65270 2.71962 2.73994 2.70519 2.71136 2.67212 2.07262 2.71612 2.70682 2.07090 2.66788 2.07051 2.68343 2.07422 2.66511 2.07308 2.62745 2.06840 2.67655 2.87147 2.07208 2.66751 2.07077 2.06980 2.63948 2.07210 2.67417 2.07188 2.07279 2.64185 2.07218 2.08931 2.08591 2.09175 2.70548 2.06978 2.07041 1.97531 1.88755 1.90958 1.90596 1.90621 1.87666 2.13107 2.08756 2.06374 2.12168 2.08986 2.06763 2.10612 2.10385 2.07317 2.13537 2.06071 2.08528 2.09938 2.09172 2.09171 2.07933 2.07805 2.12580 2.12547 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0.00001 0.00005 0.00000 0.00004 0.00004 0.00004 0.00001 0.00001 -0.00006 -0.00007 -0.00003 -0.00003 0.00000 -0.00001 -0.00003 -0.00005 -0.00001 0.00001 0.00008 0.00009 0.00000 -0.00003 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00011 -0.00002 -0.00010 -0.00001 -0.00006 -0.00005 0.00017 0.00017 -0.00009 0.00000 -0.00006 0.00003 -0.00002 0.00001 -0.00006 -0.00003 0.00006 -0.00008 0.00006 -0.00008 0.00061 0.00058 0.00061 0.00061 0.00059 0.00061 0.00000 -0.00009 -0.00002 -0.00011 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00015 -0.00007 0.00006 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00009 0.00000 -0.00002 0.00000 0.00000 -0.00003 -0.00002 0.00002 -0.00003 -0.00008 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00010 0.00012 0.00008 0.00000 -0.00006 -0.00007 0.00003 0.00003 0.00003 -0.00001 0.00001 -0.00005 0.00005 0.00001 -0.00015 0.00014 0.00002 0.00004 0.00008 -0.00012 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00003 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00003 0.00001 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00018 -0.00013 0.00015 -0.00016 0.00009 -0.00021 0.00040 0.00060 0.00044 0.00063 0.00042 0.00061 -0.00026 -0.00058 0.00005 -0.00027 0.00044 0.00039 0.00014 0.00009 -0.00071 -0.00089 -0.00039 -0.00057 0.00026 0.00028 -0.00006 -0.00003 0.00021 0.00012 0.00001 -0.00007 -0.00014 -0.00012 0.00005 0.00007 -0.00029 -0.00011 -0.00034 -0.00016 -0.00001 -0.00004 0.00004 0.00001 0.00002 0.00004 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00007 0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00010 0.00001 -0.00012 -0.00001 -0.00005 -0.00005 0.00003 0.00003 -0.00008 -0.00004 -0.00010 -0.00006 0.00000 0.00003 -0.00002 0.00001 0.00003 -0.00007 0.00002 -0.00007 0.00076 0.00073 0.00076 0.00076 0.00073 0.00076 -0.00004 -0.00015 0.00001 -0.00010 -0.00001 0.00000 0.00000 0.00001 0.00004 0.00014 0.00000 0.00010 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 2.40492 2.88862 2.89606 2.09159 2.08373 2.70447 2.67461 2.85232 2.68375 2.67371 2.68356 2.83440 2.65268 2.71963 2.73994 2.70519 2.71136 2.67213 2.07262 2.71614 2.70682 2.07091 2.66788 2.07053 2.68343 2.07422 2.66513 2.07307 2.62745 2.06841 2.67656 2.87148 2.07208 2.66751 2.07078 2.06980 2.63948 2.07210 2.67417 2.07189 2.07279 2.64186 2.07218 2.08932 2.08591 2.09175 2.70548 2.06978 2.07041 1.97507 1.88765 1.90970 1.90604 1.90621 1.87660 2.13100 2.08759 2.06377 2.12171 2.08985 2.06764 2.10607 2.10390 2.07317 2.13521 2.06085 2.08530 2.09942 2.09180 2.09159 2.07933 2.07806 2.12580 2.12544 2.07242 2.08531 2.07281 2.07644 2.13392 2.11283 2.09408 2.07585 2.11390 2.08041 2.08848 2.12448 2.07549 2.08310 2.09848 2.08929 2.09541 2.10544 2.05469 2.12304 2.06741 2.10157 2.11414 2.11051 2.07319 2.09949 2.09001 2.09415 2.09903 2.08328 2.09594 2.10396 2.10679 2.07487 2.10153 2.09944 2.09351 2.09023 2.10334 2.08685 2.09299 2.10663 2.07640 2.10015 1.94457 1.94633 1.93712 1.88481 1.86802 1.87968 2.09754 2.09879 2.08685 2.10091 2.09631 2.08597 -1.17817 1.91888 2.99101 -0.19513 0.95173 -2.23441 2.09555 -1.05617 -2.08405 1.04742 -0.03631 3.09516 -0.14230 3.09667 3.04325 -0.00096 -3.11069 0.03707 -0.01193 3.13583 -0.77905 2.39177 2.26637 -0.84600 0.01294 3.12403 -3.03428 0.07681 3.13215 -0.02530 0.00050 3.12624 -3.12489 0.01638 0.00677 -3.13514 2.77832 -0.39237 -0.29792 2.81458 -3.08259 0.02725 -0.00723 3.10260 3.09618 -0.03931 0.01802 -3.11748 0.01200 -3.13573 -3.12986 0.00559 -0.00761 -3.11776 3.13427 0.02411 -0.00534 3.13523 3.13598 -0.00664 0.01296 -3.12874 -3.13485 0.00664 -0.00150 3.13795 -3.13674 0.00271 -0.00253 3.14085 3.13270 -0.00710 -0.01205 3.12448 -3.12299 0.01354 -0.00759 3.12159 -3.13326 -0.00408 -0.00685 3.13277 3.13507 -0.00850 -0.01356 3.13021 3.12169 -0.01773 0.00752 -3.13634 -3.12156 0.01775 0.88083 2.98827 -1.19909 -2.27352 -0.16607 1.92975 -0.00080 -3.13730 3.14090 0.00439 0.00192 -3.14118 -3.13863 0.00145 -0.00044 -3.13975 -3.14006 0.00381 -0.00092 -3.14075 3.13886 -0.00098 0.00127 3.14111 -3.13883 0.00102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000006 0.008051 0.001789 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.452591e-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 2 2 2 2 3 3 4 4 5 5 6 6 6 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 23 23 24 24 24 25 25 26 7 3 5 27 28 4 9 7 12 13 14 7 11 15 10 11 20 18 29 17 23 30 19 32 16 31 21 33 17 34 22 24 35 19 36 37 25 38 22 39 40 26 41 42 43 44 26 45 46 1.2726 1.5286 1.5325 1.1068 1.1027 1.4311 1.4153 1.5094 1.4202 1.4149 1.4201 1.4999 1.4037 1.4392 1.4499 1.4315 1.4348 1.414 1.0968 1.4373 1.4324 1.0959 1.4118 1.0957 1.42 1.0976 1.4103 1.097 1.3904 1.0946 1.4164 1.5195 1.0965 1.4116 1.0958 1.0953 1.3968 1.0965 1.4151 1.0964 1.0969 1.398 1.0965 1.1056 1.1038 1.1069 1.4317 1.0953 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 5 5 27 2 2 4 3 3 7 2 2 13 7 7 11 1 1 4 10 10 11 3 3 18 8 8 17 6 6 8 4 4 19 5 5 16 5 5 21 6 6 17 13 13 22 10 10 15 9 9 19 12 12 18 8 8 25 14 14 22 16 16 21 10 10 26 16 16 16 42 42 43 20 20 26 23 23 25 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 26 26 26 5 27 28 27 28 28 4 9 9 7 12 12 13 14 14 11 15 15 4 6 6 11 20 20 18 29 29 17 23 23 8 30 30 19 32 32 16 31 31 21 33 33 17 34 34 22 24 24 15 35 35 19 36 36 18 37 37 25 38 38 22 39 39 21 40 40 26 41 41 42 43 44 43 44 44 26 45 45 25 46 46 113.1769 108.1487 109.4111 109.2034 109.2177 107.5246 122.1014 119.6083 118.2434 121.5633 119.7402 118.4664 120.6719 120.5419 118.7836 122.3474 118.0699 119.4777 120.2856 119.8469 119.8461 119.1371 119.0634 121.7996 121.7804 118.7409 119.4778 118.763 118.972 122.264 121.056 119.9844 118.9352 121.1176 119.1993 119.6601 121.7237 118.9154 119.3549 120.2351 119.7061 120.0588 120.634 117.7236 121.6415 118.4537 120.4119 121.1306 120.9229 118.7852 120.2918 119.7483 119.9853 120.2664 119.3626 120.0882 120.5486 120.7098 118.8819 120.4083 120.2877 119.951 119.7611 120.5137 119.5668 119.9194 120.7006 118.9686 120.3307 111.415 111.515 110.9882 107.9937 107.0303 107.6976 120.1806 120.2524 119.567 120.3729 120.1108 119.5162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D114 D115 D116 D117 5 5 27 27 28 28 3 3 27 27 28 28 2 2 9 9 2 2 4 4 3 3 12 12 3 3 7 7 2 2 14 14 2 2 13 13 11 11 15 15 7 7 15 15 7 7 11 11 11 11 20 20 10 10 20 20 10 10 11 11 3 3 29 29 8 8 23 23 8 8 17 17 4 4 32 32 5 5 31 31 5 5 33 33 6 6 34 34 13 13 24 24 13 13 13 22 22 22 9 9 36 36 8 8 38 38 14 14 39 39 10 10 41 41 20 20 45 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 9 9 9 9 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 7 7 7 7 11 11 11 11 15 15 15 15 10 10 10 10 11 11 11 11 20 20 20 20 18 18 18 18 17 17 17 17 23 23 23 23 19 19 19 19 16 16 16 16 21 21 21 21 17 17 17 17 22 22 22 22 24 24 24 24 24 24 19 19 19 19 25 25 25 25 22 22 22 22 26 26 26 26 26 26 26 4 9 4 9 4 9 13 14 13 14 13 14 7 12 7 12 18 29 18 29 1 6 1 6 19 32 19 32 16 31 16 31 21 33 21 33 1 4 1 4 8 30 8 30 17 34 17 34 17 23 17 23 6 30 6 30 25 38 25 38 19 36 19 36 15 35 15 35 26 41 26 41 18 37 18 37 22 24 22 24 22 39 22 39 10 35 10 35 21 40 21 40 42 43 44 42 43 44 12 37 12 37 26 45 26 45 16 40 16 40 25 46 25 46 23 46 23 -67.5142 109.9513 171.3636 -11.171 54.5247 -128.0098 120.0428 -60.5484 -119.4324 59.9763 -2.1042 177.3046 -8.1387 177.4591 174.3626 -0.0395 -178.2546 2.1018 -0.6917 179.6647 -44.5957 137.0892 129.8755 -48.4396 0.7269 178.9773 -173.848 4.4025 179.4471 -1.4568 0.0281 179.1242 -179.0347 0.9457 0.3851 -179.6345 159.2027 -22.4747 -17.0499 161.2727 -176.6183 1.5635 -0.4167 177.7651 177.397 -2.2546 1.0335 -178.6181 0.6869 -179.6648 -179.3276 0.3207 -0.4337 -178.6342 179.5812 1.3807 -0.3066 179.6352 179.6785 -0.3797 0.7415 -179.2614 -179.6175 0.3796 -0.0862 179.7928 -179.7223 0.1567 -0.1448 179.9584 179.4906 -0.4062 -0.6846 179.0189 -178.9271 0.7764 -0.432 178.8566 -179.5243 -0.2356 -0.388 179.4966 179.6317 -0.4838 -0.777 179.3459 178.8607 -1.0164 0.4296 -179.6952 -178.8537 1.0215 50.4243 171.1737 -68.7462 -130.3063 -9.557 110.5232 -0.0434 -179.7455 179.9596 0.2575 0.1107 -179.9765 -179.8302 0.0825 -0.0276 -179.9024 -179.9123 0.2129 -0.0529 -179.952 179.8424 -0.0567 0.0726 179.9723 -179.8408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.2668999999998 AuxInfo=1/0/N:24,26,25,18,19,21,22,14,23,20,9,12,17,15,13,2,11,16,5,10,8,3,6,4,7,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1/rA:46O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;;s1s4s6;;s3;s8;s6s8;s4;s5;s5;s6;s13;s10s15;s9;s12s18;s8;s14;s16s21;s10;s16;s20;s23s25;s2;s2;s9;s11;s13;s12;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.096547 0.000000 3.074875 1.505498 0.000000 2.376180 2.536896 1.406449 0.000000 3.755565 1.507595 2.475865 3.243543 0.000000 2.368722 4.059786 3.646125 2.544786 4.010413 0.000000 1.213242 2.960557 2.529931 1.497828 3.414684 1.496667 0.000000 4.744505 5.660359 5.267052 4.390004 5.024316 2.432633 3.817282 0.000000 4.400620 2.518004 1.405072 2.423472 3.382042 4.822932 3.808029 6.182813 0.000000 5.028346 6.583417 6.231959 5.188690 6.064127 2.817361 4.313054 1.419950 7.254581 0.000000 3.534974 4.304161 3.857371 2.990501 3.860778 1.376178 2.504353 1.429451 4.843740 2.458793 0.000000 3.428176 3.822190 2.435185 1.402281 4.486554 3.112054 2.494369 4.623116 2.795286 5.376457 3.413483 0.000000 3.528289 2.519154 3.401469 3.683521 1.399587 3.490187 3.279360 4.325568 4.537592 5.195349 3.365580 4.948963 0.000000 5.098632 2.521842 3.206633 4.153244 1.403835 5.058840 4.610778 5.602631 3.606225 6.810501 4.590344 5.180136 2.426988 0.000000 2.895936 5.273868 4.946620 3.769095 5.255568 1.428716 2.510401 2.820855 6.147216 2.433088 2.435332 4.164615 4.520016 6.372783 0.000000 4.757017 3.811884 4.599385 4.826158 2.431145 4.205089 4.402007 4.264409 5.595883 5.162135 3.716124 5.956253 1.404120 2.807448 5.108135 0.000000 4.238336 6.395306 6.073657 4.912786 6.141471 2.428152 3.775882 2.459846 7.215036 1.431560 2.818384 5.162712 5.260800 7.124562 1.371035 5.523158 0.000000 5.038871 3.804706 2.430706 2.795763 4.585433 5.141339 4.292944 6.351135 1.395471 7.389145 5.115380 2.417259 5.610576 4.753890 6.392784 6.593967 7.384282 0.000000 4.649324 4.318577 2.813217 2.425825 5.041432 4.435106 3.783737 5.650844 2.424224 6.539055 4.504000 1.395317 5.785975 5.436818 5.537993 6.753779 6.469007 1.399816 0.000000 5.991104 6.365306 5.980603 5.306351 5.505998 3.747303 4.999616 1.431802 6.700460 2.460641 2.495616 5.455536 4.901913 5.746746 4.252429 4.506937 3.766771 6.822329 6.244908 0.000000 6.007930 3.802898 4.450937 5.189718 2.421443 5.574721 5.462043 5.559617 4.866389 6.788463 4.854712 6.148444 2.794185 1.396305 6.801323 2.424448 7.321279 5.880330 6.456634 5.420858 0.000000 5.872830 4.310457 5.026580 5.475877 2.802992 5.213160 5.380490 4.933171 5.729942 6.022246 4.468547 6.491783 2.426767 2.426484 6.251044 1.403392 6.599253 6.708383 7.050546 4.799400 1.397485 0.000000 6.435764 7.935164 7.601666 6.582636 7.295454 4.248879 5.744707 2.458369 8.570926 1.431725 3.763782 6.684503 6.363890 7.924696 3.747912 6.094842 2.500261 8.649356 7.774416 2.816461 7.715183 6.837203 0.000000 5.202209 5.022494 5.761636 5.717782 3.793978 4.432208 4.957147 4.161718 6.877480 4.718952 4.016197 6.795502 2.505150 4.300901 4.949697 1.493682 5.082945 7.794335 7.761836 4.441104 3.798200 2.518754 5.440117 0.000000 7.158060 7.704977 7.346850 6.624374 6.794335 4.865583 6.223356 2.432961 8.060361 2.820646 3.744169 6.700104 6.083666 6.994580 5.073039 5.518131 4.251980 8.126016 7.484164 1.371910 6.516827 5.765036 2.430280 5.174111 0.000000 7.349855 8.409724 8.069105 7.179775 7.599770 5.068716 6.539788 2.816668 8.911629 2.432962 4.245976 7.240589 6.734014 7.999864 4.866015 6.242968 3.748117 8.962464 8.176112 2.427767 7.598079 6.726511 1.372182 5.636709 1.426489 0.000000 4.007249 1.110545 2.168032 3.426544 2.159008 5.162323 3.999490 6.731935 2.650496 7.686948 5.385090 4.583187 3.331463 2.734231 6.360469 4.517616 7.500784 4.031169 4.825334 7.360205 4.084752 4.814448 9.029125 5.803392 8.702890 9.464653 0.000000 2.380122 1.117011 2.158131 2.738922 2.173786 3.899992 2.675769 5.800439 3.345544 6.514025 4.460735 4.099218 2.647457 3.426999 4.899007 4.040949 6.104823 4.519766 4.824554 6.696042 4.578493 4.828117 7.893483 5.011405 7.991313 8.526166 1.756747 0.000000 5.158802 2.716851 2.162857 3.411588 3.507878 5.727010 4.689017 7.000862 1.088647 8.130238 5.682573 3.883907 4.830167 3.442795 7.072009 5.826149 8.136600 2.154627 3.408753 7.415513 4.733579 5.782685 9.428254 7.210887 8.773832 9.702165 2.417597 3.645095 0.000000 3.831836 3.759715 3.264289 2.715240 3.211709 2.152666 2.735288 2.179686 4.086435 3.443715 1.093664 3.190398 3.037516 3.715186 3.434471 3.398012 3.912005 4.417983 4.035233 2.717762 4.017204 3.875917 4.635143 4.069423 4.083568 4.879054 4.766016 4.177361 4.843500 0.000000 2.737306 2.726109 3.555081 3.557259 2.162926 3.017170 2.756182 4.272776 4.866316 4.883711 3.293941 4.860926 1.090192 3.416198 3.827529 2.161969 4.675896 5.881866 5.883654 5.123355 3.884341 3.413432 6.114811 2.704544 6.260835 6.695830 3.627854 2.410111 5.289251 3.290460 0.000000 3.607217 4.697063 3.421595 2.162143 5.265997 2.932719 2.686490 4.357481 3.886268 4.882519 3.353621 1.090992 5.496860 6.036124 3.684864 6.425462 4.576159 3.407364 2.158608 5.295091 6.892265 7.067971 6.134359 7.065147 6.420702 6.786837 5.540110 4.818939 4.974884 3.440740 5.273784 0.000000 5.615995 2.728155 3.209534 4.373333 2.164295 5.732306 5.119566 6.377920 3.184010 7.628806 5.298524 5.261736 3.412505 1.086581 7.101975 3.894008 7.924047 4.326585 5.247452 6.489128 2.157188 3.410035 8.768829 5.387401 7.760399 8.822227 2.593585 3.771704 2.744184 4.343800 4.315332 6.224598 0.000000 2.636991 5.475382 5.204250 4.031650 5.688376 2.171135 2.677610 3.912535 6.438034 3.435406 3.406924 4.457217 4.998881 6.923668 1.092387 5.749997 2.152972 6.706435 5.848948 5.344167 7.481254 6.973343 4.649221 5.592057 6.146022 5.851574 6.502016 4.908447 7.357489 4.314705 4.146515 3.957943 7.609987 0.000000 4.940257 7.339554 7.050787 5.858187 7.129303 3.423974 4.653263 3.439142 8.211472 2.175654 3.907441 6.062892 6.186742 8.155401 2.143734 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2.419553 7.688473 1.787401 0.000000 4.760178 5.373369 6.187666 5.974739 4.249234 4.660101 4.932967 5.346205 7.487221 5.266809 5.052274 7.133847 2.931287 4.860467 4.549758 2.176940 4.867999 8.444227 8.290648 6.212890 4.453198 3.229502 6.082450 1.106908 6.893860 6.834640 6.179612 5.185542 7.898415 5.502808 2.916261 7.291592 5.934623 4.666601 5.228417 9.451684 9.204313 6.593590 5.337827 3.440257 6.377983 1.778902 1.785081 0.000000 8.264306 9.113986 8.481150 7.503529 8.350740 5.906684 7.209812 3.455494 9.097338 3.948396 4.667296 7.223299 8.310627 8.015910 6.196826 7.953006 5.385356 8.880308 7.967593 2.166111 7.647055 7.613526 3.440553 8.308284 1.095279 2.190171 10.028148 9.523882 9.946920 4.827874 8.793942 6.685401 8.297970 7.278454 6.006202 9.594051 8.038902 2.503571 7.661733 7.599346 4.348751 9.343036 8.382821 7.712433 0.000000 8.499378 10.028636 9.543578 8.405838 9.285807 6.204833 7.687844 3.944774 10.413507 3.453489 5.376144 8.271074 8.909418 9.274577 5.897687 8.515654 4.675611 10.313155 9.286385 3.437664 8.905210 8.519326 2.166010 8.458829 2.189894 1.095612 11.057016 10.180574 11.328561 5.994350 9.139930 7.562961 9.768967 6.838980 4.839967 11.163683 9.418724 4.347641 9.144795 8.465481 2.501397 9.387684 8.545465 7.620478 2.511908 0.000000 0.2554717 0.1594555 0.1268193 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= 295 295 295 295 295 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 99396 LenC2= 16832 LenP2D= 52413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.57D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 294 296 296 296 296 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1038.09327827391 -1038.23379932399 -0.140521050081 -1038.37783875630 -0.144039432314 -1036.67815214428 1.699686612026 -1038.25446767190 -1.576315527617 -1038.47364847987 -0.219180807974 -1038.48540265036 -0.011754170493 -1038.48687785745 -0.001475207092 -1038.48701985262 -0.000141995162 -1038.48703201928 -0.000012166664 -1038.48717260378 -0.000140584495 -1038.48719198032 -0.000019376549 -1038.48718747260 0.000004507728 -1038.48719281742 -0.000005344826 -1038.48719296422 -0.000000146796 -1038.48719296716 -0.000000002944 -1038.48719296748 -0.000000000320 -1038.48719296757 -0.000000000084 -1038.48719296747 0.000000000092 -1038.48719297 19 1.034320868705e+03 -6.755234142278e+03 2.511586670208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.76550434e-01 -1.31071046e-01 -1.15306732e+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 42 43 44 45 46 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017484067 0.007625195 0.077532628 0.009183785 0.004492252 0.021338878 0.011301486 0.005099665 0.004310796 -0.003381494 0.000400018 0.000890722 0.006779259 -0.000363276 0.006979772 0.009226717 -0.008322456 0.012815353 -0.018460739 -0.009223630 -0.067481788 0.009838107 0.010772814 -0.009305133 0.000473134 0.003532861 0.000594696 -0.011002461 -0.009608949 0.008896451 -0.007024548 0.003684139 -0.016846897 -0.006430914 -0.006805299 -0.000501638 -0.001163123 0.001830069 0.000589937 0.001760295 0.000584025 -0.002580459 0.010566381 0.001401450 0.009099880 -0.007234340 0.001275661 0.001779965 -0.012940530 -0.003096076 -0.003010317 0.007962640 -0.000970020 -0.009707703 0.003259207 -0.007915672 -0.005994913 0.015662551 0.003964430 0.003898653 0.002993109 0.006708456 -0.010709904 -0.003289360 0.000977288 -0.000262538 0.007698108 -0.006194527 0.014034271 -0.010565482 -0.002227100 0.005789200 -0.015172942 -0.001739426 -0.006910978 -0.009828072 0.004893558 -0.013812043 -0.001249168 -0.002556463 -0.005153524 -0.001728389 0.001764210 -0.008432353 0.002575223 0.004362379 0.000347168 0.001198327 0.000152841 -0.000693133 -0.000097236 -0.001004584 0.003687792 -0.002263386 -0.002571491 0.000383371 0.006121169 0.000710158 -0.002400526 0.000987337 -0.000422231 0.001550877 -0.002616911 -0.003159971 0.002709399 0.002923385 -0.000007608 -0.003156209 0.001024989 -0.004086161 -0.002723746 0.002277294 0.002578432 -0.002543622 0.000512721 0.003197879 -0.003881240 -0.005602296 0.002939178 -0.001369408 -0.003021360 -0.002920226 0.002819540 0.000429049 -0.000329671 0.004374026 -0.002293393 0.003349736 -0.002748362 -0.001719813 -0.003531871 0.000105397 -0.001011618 0.002098765 -0.003978761 -0.004140766 -0.001338751 -0.000323575 0.077532628 0.010854988 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1038.50466203159 -1038.50468825872 -0.000026227123 -1038.50468774221 0.000000516507 -1038.50468837484 -0.000000632627 -1038.50468838865 -0.000000013817 -1038.50468840126 -0.000000012605 -1038.50468840157 -0.000000000317 -1038.50468840155 0.000000000024 -1038.50468840159 -0.000000000040 -1038.50468840 9 1.033035037156e+03 -6.619779072452e+03 2.444791008071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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 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 -18.750949 -9.987980 -9.927619 -9.926645 -9.924485 -9.922124 -9.919873 -9.919845 -9.918166 -9.916671 -9.916302 -9.915674 -9.915121 -9.915045 -9.914235 -9.912408 -9.911416 -9.909671 -9.906602 -9.906095 -9.897094 -9.896210 -9.893109 -9.892857 -9.888954 -9.883727 -0.944576 -0.804664 -0.788972 -0.769600 -0.757172 -0.716381 -0.713997 -0.697906 -0.686104 -0.681467 -0.669383 -0.660674 -0.617560 -0.607626 -0.592953 -0.573246 -0.558061 -0.547945 -0.541382 -0.528792 -0.513136 -0.496485 -0.469014 -0.466891 -0.457062 -0.443112 -0.433139 -0.424609 -0.410126 -0.407792 -0.405108 -0.395795 -0.390863 -0.387805 -0.381452 -0.374081 -0.369618 -0.366076 -0.361777 -0.359807 -0.355611 -0.352908 -0.344536 -0.339199 -0.335213 -0.326955 -0.323869 -0.312847 -0.311345 -0.308539 -0.298065 -0.295041 -0.291616 -0.286754 -0.284122 -0.265665 -0.233919 -0.230951 -0.225801 -0.211442 -0.205818 -0.203727 -0.200652 -0.102854 -0.074043 -0.049544 -0.044931 -0.027364 -0.025096 -0.021085 -0.007308 0.053131 0.088060 0.092950 0.096995 0.099230 0.100783 0.105539 0.108239 0.112325 0.121460 0.122887 0.124431 0.127542 0.129168 0.136933 0.139406 0.146823 0.149892 0.153381 0.159074 0.160947 0.162988 0.170811 0.176041 0.180382 0.185991 0.188323 0.194962 0.201718 0.202786 0.209642 0.218484 0.227532 0.229535 0.231290 0.236778 0.240401 0.246499 0.250968 0.254429 0.262413 0.264594 0.265297 0.272712 0.277767 0.285490 0.286943 0.289463 0.300917 0.301424 0.312226 0.323544 0.324958 0.329177 0.334484 0.335496 0.341230 0.346203 0.349804 0.351647 0.356464 0.360265 0.363364 0.365410 0.366531 0.368893 0.374213 0.375512 0.378632 0.383877 0.386202 0.390121 0.391305 0.392546 0.399511 0.402071 0.406069 0.410228 0.413280 0.414514 0.422724 0.426470 0.431004 0.433286 0.436758 0.443224 0.456086 0.460208 0.464316 0.466530 0.472021 0.478971 0.488777 0.502680 0.507536 0.512563 0.518254 0.528932 0.536912 0.539358 0.543845 0.561596 0.574673 0.581520 0.590087 0.590995 0.601300 0.606724 0.619541 0.630445 0.634954 0.638993 0.651675 0.655929 0.669776 0.674496 0.680331 0.698116 0.706536 0.714300 0.734439 0.745451 0.761842 0.775425 0.790922 0.795159 0.803819 0.815243 0.844463 0.856388 0.876800 0.883692 0.897149 0.908982 0.925822 0.933585 0.935191 0.952459 0.955779 0.960746 0.966849 0.972997 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0.88031 0.84247 0.15868 0.01831 0.17658 1.17440 0.81414 0.75307 0.53849 0.86388 0.89835 0.84770 0.05872 0.12548 0.18270 1.17439 0.81400 0.75392 0.55494 0.91855 0.77640 0.91480 0.14130 0.23800 0.13289 1.17442 0.81412 0.75514 0.51639 0.88092 0.81072 0.91274 0.01786 0.18369 0.14899 1.17440 0.81407 0.75115 0.56061 0.89434 0.82177 0.89367 0.19703 0.23532 0.09632 1.17438 0.81401 0.75290 0.55016 0.90236 0.78063 0.92988 0.11195 0.23932 0.15075 1.17420 0.81431 0.72329 0.73341 0.89625 0.92652 0.90770 0.19227 0.23867 0.20707 1.17441 0.81413 0.75424 0.53443 0.90221 0.77393 0.92925 0.01536 0.20963 0.13736 1.17442 0.81413 0.75563 0.53807 0.92066 0.76885 0.91086 0.15159 0.21827 -0.01493 0.51249 0.26568 0.50743 0.22414 0.51632 0.24557 0.51313 0.21516 0.51450 0.23222 0.51537 0.22209 0.51660 0.24975 0.51060 0.21388 0.51522 0.24554 0.51581 0.25424 0.51553 0.25131 0.51555 0.23997 0.51674 0.26381 0.51675 0.25373 0.51538 0.24330 0.50886 0.26310 0.51140 0.26965 0.50702 0.25622 0.51568 0.25289 0.51570 0.25370 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 O C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.234236 -0.769088 0.400801 0.158258 0.517979 0.336021 -0.006211 0.369945 -0.431796 0.374418 -0.529581 -0.371071 -0.566016 -0.411564 -0.408700 0.453525 -0.421820 -0.236519 -0.256939 -0.419192 -0.214992 -0.438666 -0.406336 -0.813680 -0.244969 -0.237546 0.221831 0.268431 0.238107 0.271705 0.253276 0.262548 0.233649 0.275524 0.239245 0.229957 0.233157 0.244473 0.219447 0.229520 0.241323 0.228046 0.218949 0.236768 0.231423 0.230596 0.00000 -6.39290933e-01 -2.80561094e-01 -1.15471953e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6249 -0.7131 -2.9350 3.4297 -131.9050 -149.9768 -144.5733 4.6071 -7.9647 1.4611 10.2467 -7.8251 -2.4216 4.6071 -7.9647 1.4611 0.4948 -40.8847 -19.7680 -9.4873 -32.1180 -36.7716 -15.9730 -11.2746 -2.2016 8.9451 -5762.0271 -4720.6644 -1931.8946 -375.1040 -157.6358 -844.6861 -516.5681 -85.8469 -410.0660 -1694.4500 -1245.8188 -1030.4428 -92.3538 -103.1507 -199.1595 0 -1038.5046884 4.526E-9 8.352E-6 7.6181604,-5.8177459,-1.8004145,3.4252705,-5.9215518,1.0863248 C01 [X(C25H20O1)] -0.6392909 -0.2805611 -1.1547195 @ -0.000003547 0.000007572 0.000014494 0.000007379 0.000001136 0.000012033 -0.000004638 -0.000018973 -0.000014572 -0.000016993 -0.000011392 0.000003491 -0.000020982 0.000013280 -0.000010147 0.000008404 0.000009572 -0.000002708 -0.000003297 -0.000028692 -0.000017611 -0.000008261 -0.000002647 0.000000627 0.000008629 0.000016262 0.000013958 0.000006492 0.000002928 -0.000017619 0.000018519 0.000007666 0.000011709 0.000005236 0.000020430 -0.000007049 -0.000001720 -0.000003939 0.000012109 0.000011916 -0.000014417 0.000009420 -0.000012622 -0.000009737 -0.000005523 -0.000004903 -0.000006169 0.000006845 0.000007465 -0.000005606 0.000000719 -0.000001064 0.000005489 -0.000000687 0.000005427 -0.000002649 0.000010732 0.000002952 0.000002083 -0.000010009 -0.000010041 0.000004975 0.000010736 -0.000002973 0.000013174 0.000000695 -0.000000011 -0.000002364 -0.000011086 0.000003577 -0.000007694 -0.000008012 0.000007010 0.000003864 -0.000009961 0.000002830 -0.000001492 -0.000006511 -0.000000433 0.000000770 0.000012429 0.000001377 0.000005023 0.000005877 0.000000438 0.000002573 0.000008764 0.000009275 0.000002427 -0.000004092 -0.000008219 -0.000006429 0.000000285 -0.000004819 0.000002111 -0.000003301 -0.000002171 0.000006611 0.000007480 -0.000002786 -0.000003696 -0.000000612 -0.000002918 -0.000004891 -0.000008792 0.000004279 0.000004502 0.000005379 0.000002488 0.000007614 -0.000002299 0.000006128 0.000004129 -0.000002758 0.000002977 0.000004234 0.000005213 -0.000001125 -0.000004529 0.000003207 0.000000371 -0.000004076 -0.000010900 -0.000009031 0.000000943 0.000006312 -0.000007705 -0.000006856 0.000005503 -0.000002040 -0.000005938 0.000005909 0.000005773 0.000002929 -0.000008511 0.000003359 -0.000000108 -0.000011165 316.2668999999998 AuxInfo=1/0/N:24,26,25,18,19,21,22,14,23,20,9,12,17,15,13,2,11,16,5,10,8,3,6,4,7,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1/rA:46O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;;s1s4s6;;s3;s8;s6s8;s4;s5;s5;s6;s13;s10s15;s9;s12s18;s8;s14;s16s21;s10;s16;s20;s23s25;s2;s2;s9;s11;s13;s12;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000264427 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C25H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 316.2668999999998 0 1 AuxInfo=1/0/N:24,26,25,18,19,21,22,14,23,20,9,12,17,15,13,2,11,16,5,10,8,3,6,4,7,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1/rA:46O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;;s1s4s6;;s3;s8;s6s8;s4;s5;s5;s6;s13;s10s15;s9;s12s18;s8;s14;s16s21;s10;s16;s20;s23s25;s2;s2;s9;s11;s13;s12;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26964.inp" -scrdir="/scratch/" chk=000264427-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 000264427 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 12 12 12 12 12 12 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000051 0.111418 0.025453 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.877379e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2103.4483716971 300 704 300 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2668999999998 AuxInfo=1/0/N:24,26,25,18,19,21,22,14,23,20,9,12,17,15,13,2,11,16,5,10,8,3,6,4,7,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1/rA:46O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;;s1s4s6;;s3;s8;s6s8;s4;s5;s5;s6;s13;s10s15;s9;s12s18;s8;s14;s16s21;s10;s16;s20;s23s25;s2;s2;s9;s11;s13;s12;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.023156 0.000000 3.032818 1.528577 0.000000 2.415631 2.590329 1.431145 0.000000 3.502486 1.532483 2.555181 3.242408 0.000000 2.401958 4.296368 3.812286 2.604149 4.185164 0.000000 1.272614 3.039076 2.566690 1.509398 3.356873 1.499947 0.000000 4.846866 6.185743 5.608485 4.468773 5.659912 2.468418 3.857979 0.000000 4.371454 2.545102 1.415344 2.443040 3.563221 4.987222 3.841629 6.525355 0.000000 5.077528 6.955011 6.521034 5.317650 6.445458 2.862378 4.360237 1.449913 7.577830 0.000000 3.659499 4.833172 4.187748 3.043731 4.484016 1.403747 2.544307 1.431527 5.142346 2.484498 0.000000 3.538904 3.883064 2.466098 1.420193 4.529028 3.114085 2.517683 4.482669 2.805457 5.431217 3.203736 0.000000 3.395769 2.561729 3.650145 3.979806 1.414856 4.094517 3.524483 5.547123 4.844018 6.058523 4.563765 5.325814 0.000000 4.717952 2.564567 3.152086 3.881022 1.420096 4.870744 4.283124 5.814465 3.744249 6.808497 4.761108 4.908093 2.439956 0.000000 2.837201 5.334644 5.052477 3.879522 5.182912 1.439159 2.520423 2.850564 6.295630 2.460274 2.455590 4.369422 4.747358 6.004941 0.000000 4.546246 3.878551 4.855672 5.073043 2.476109 4.713212 4.540117 5.603755 5.971336 6.059916 4.919840 6.311505 1.420009 2.845548 5.227142 0.000000 4.216171 6.557828 6.254182 5.047095 6.210189 2.458368 3.806376 2.484687 7.444709 1.437308 2.838597 5.354203 5.680842 6.861736 1.390389 5.868032 0.000000 5.079261 3.860491 2.471991 2.837954 4.772957 5.277037 4.342696 6.544320 1.414027 7.663839 5.248814 2.437215 6.004435 4.814690 6.610763 7.060085 7.658942 0.000000 4.744337 4.387605 2.859985 2.466257 5.170553 4.497990 3.826624 5.615279 2.443941 6.686097 4.407520 1.411780 6.208320 5.316602 5.778325 7.209203 6.724593 1.411584 0.000000 6.128368 7.043992 6.394945 5.370901 6.401740 3.787360 5.048125 1.434789 7.114146 2.486365 2.504503 5.199681 6.416282 6.248175 4.285074 6.295953 3.791784 6.998109 6.093120 0.000000 5.599610 3.860708 4.474478 4.983546 2.454113 5.400177 5.145710 5.870151 5.097234 6.815700 5.100857 5.951406 2.811612 1.410318 6.394938 2.458455 7.024280 6.060175 6.441528 6.124949 0.000000 5.528465 4.371532 5.176996 5.490083 2.839122 5.329911 5.253941 5.766760 6.061200 6.454303 5.174683 6.576316 2.437015 2.450432 6.045571 1.416369 6.561029 7.069834 7.299360 6.148485 1.415110 0.000000 6.482858 8.332238 7.909896 6.715548 7.722270 4.294459 5.792464 2.483131 8.925778 1.432386 3.786469 6.739456 7.268217 7.978100 3.779515 7.078788 2.513090 8.949766 7.930062 2.840731 7.814018 7.370122 0.000000 5.121359 5.110656 6.111325 6.152103 3.862984 5.269475 5.312150 6.037488 7.328460 6.154120 5.602752 7.388886 2.551452 4.364875 5.383210 1.519519 5.828230 8.397453 8.425797 6.804359 3.857196 2.557415 7.010086 0.000000 7.300102 8.376773 7.778031 6.729082 7.659282 4.929392 6.294483 2.460979 8.510400 2.853211 3.777372 6.529323 7.541145 7.485273 5.125739 7.258795 4.290100 8.364583 7.415459 1.396750 7.204209 7.087301 2.455228 7.564103 0.000000 7.451894 8.952150 8.450200 7.311452 8.249552 5.133503 6.608636 2.849229 9.330437 2.459859 4.280550 7.202911 7.920624 8.271929 4.920055 7.613249 3.785753 9.254003 8.243502 2.451777 7.985075 7.651751 1.398009 7.657927 1.431677 0.000000 4.024900 1.106820 2.148388 3.469075 2.165497 5.388609 4.104624 7.219354 2.588307 8.039994 5.864891 4.612753 3.267862 2.857274 6.436767 4.494322 7.664595 4.000362 4.832977 7.998519 4.182043 4.844487 9.408323 5.764152 9.343642 9.982920 0.000000 2.404763 1.102673 2.161662 2.853071 2.162599 4.223080 2.872356 6.379676 3.301883 6.940700 5.051019 4.208340 2.623402 3.460253 5.023061 4.042070 6.323664 4.526872 4.892923 7.407898 4.616006 4.845117 8.337809 5.020136 8.697525 9.111147 1.782117 0.000000 5.099427 2.723159 2.167720 3.435609 3.732528 5.924409 4.727780 7.459012 1.096785 8.521733 6.086270 3.902225 5.084293 3.788622 7.209229 6.189975 8.377565 2.174568 3.434887 8.004540 5.153110 6.202101 9.865619 7.593584 9.397510 10.249871 2.302278 3.543548 0.000000 3.997940 4.470559 3.673788 2.709124 4.138676 2.170032 2.772432 2.183622 4.424539 3.474016 1.095871 2.750174 4.529774 4.168047 3.452650 4.930200 3.934197 4.464603 3.728680 2.730358 4.592127 4.952707 4.663125 5.865666 4.121035 4.916793 5.402816 4.913121 5.341954 0.000000 2.831333 2.750785 3.864185 4.064915 2.169887 4.014437 3.337640 5.787644 5.166664 6.088129 4.793760 5.456377 1.097632 3.431789 4.422715 2.179306 5.457646 6.322053 6.445440 6.837347 3.909189 3.432321 7.332511 2.750137 7.934128 8.153348 3.506509 2.348557 5.459615 4.947384 0.000000 3.762763 4.763158 3.454847 2.176161 5.277713 2.836328 2.701084 3.957544 3.901016 4.787207 2.875371 1.095667 5.878484 5.688602 3.913934 6.766185 4.742692 3.429901 2.173598 4.714837 6.593847 7.081836 6.032964 7.697036 5.951556 6.522701 5.587283 4.958270 4.997799 2.685745 5.934272 0.000000 5.215241 2.766999 3.000923 3.906546 2.182696 5.347761 4.667193 6.244574 3.163642 7.370619 5.133506 4.724363 3.435796 1.097027 6.611896 3.942558 7.498837 4.149684 4.840419 6.561415 2.177698 3.444234 8.550376 5.461843 7.844917 8.756838 2.807012 3.826239 3.075464 4.356424 4.338954 5.610252 0.000000 2.491122 5.338889 5.207121 4.142313 5.357818 2.175969 2.678106 3.944357 6.502352 3.463154 3.429928 4.769382 4.824738 6.379483 1.094551 5.447675 2.174386 6.917942 6.168876 5.378972 6.867122 6.455765 4.683159 5.487312 6.201003 5.908572 6.405849 4.811246 7.364752 4.334552 4.260912 4.396618 7.017730 0.000000 4.879559 7.412372 7.196454 6.005411 7.074224 3.455389 4.681496 3.474676 8.423530 2.187677 3.935086 6.332259 6.406441 7.801134 2.161819 6.537068 1.096495 8.660521 7.713866 4.669772 7.917746 7.326375 2.741382 6.270140 4.928804 4.132854 8.515095 7.066375 9.345028 5.030676 6.063660 5.683550 8.492090 2.517768 0.000000 6.147302 4.724121 3.458398 3.933702 5.637281 6.350064 5.437915 7.486864 2.179237 8.654258 6.243366 3.434204 6.936494 5.530939 7.688309 7.963652 8.709029 1.095806 2.180051 7.821212 6.752863 7.869160 9.901725 9.348416 9.162605 10.125204 4.665257 5.431464 2.501414 5.400190 7.298409 4.340390 4.717531 8.002182 9.716785 0.000000 5.646346 5.482886 3.955226 3.455825 6.231069 5.168267 4.692822 5.990546 3.441132 7.059614 4.947089 2.177892 7.248504 6.298671 6.377328 8.197838 7.199312 2.182634 1.095290 6.327438 7.356768 8.234825 8.204246 9.392585 7.565353 8.423933 5.905858 5.968923 4.344930 4.289891 7.486550 2.503116 5.775116 6.818720 8.167610 2.520601 0.000000 6.332327 6.799043 6.066243 5.182013 6.167583 4.129240 5.162044 2.186491 6.608027 3.476169 2.730838 4.922745 6.396936 5.813860 4.921782 6.312720 4.667672 6.422120 5.610511 1.096510 5.717395 5.973836 3.937232 7.032151 2.168792 3.450162 7.664975 7.312726 7.449723 2.497371 6.949078 4.589365 5.976142 5.993037 5.623241 7.157113 5.814976 0.000000 6.587991 4.738973 5.191325 5.716000 3.447109 6.190817 6.023595 6.343262 5.593393 7.388844 5.690175 6.520357 3.907994 2.176016 7.237660 3.448465 7.767311 6.428587 6.855185 6.358889 1.096393 2.178283 8.283353 4.734020 7.369757 8.277146 4.943572 5.588424 5.580616 5.064039 5.005581 7.163199 2.507204 7.797094 8.687174 6.997391 7.687724 5.815816 0.000000 6.479123 5.468389 6.240777 6.484425 3.935989 6.079518 6.184943 6.169964 7.094160 6.786664 5.804312 7.506771 3.433642 3.442382 6.682134 2.177712 7.010269 8.049136 8.236695 6.395945 2.180387 1.096876 7.525151 2.765073 7.163050 7.696118 5.918900 5.921612 7.227572 5.631360 4.341972 7.943211 4.347428 7.145242 7.710773 8.823634 9.127697 6.252872 2.506448 0.000000 6.933434 9.021466 8.674752 7.462853 8.434596 4.933977 6.402164 3.474136 9.757470 2.185316 4.665776 7.539452 7.850719 8.800991 4.126815 7.645440 2.742729 9.820352 8.783988 3.937279 8.628436 8.061864 1.096550 7.384942 3.452341 2.169133 10.114492 8.915502 10.699915 5.619583 7.796294 6.796619 9.435085 4.852790 2.513447 10.798408 9.064769 5.033778 9.153823 8.184885 0.000000 5.254473 5.245363 6.414156 6.561488 4.181313 5.838734 5.687808 6.901927 7.645857 6.934115 6.370757 7.880299 2.816619 4.882319 5.859649 2.181314 6.420440 8.805507 8.910683 7.773079 4.548985 3.345928 7.832798 1.105617 8.558157 8.585273 5.800667 4.981939 7.832900 6.658063 2.700091 8.233444 5.960837 5.761843 6.769530 9.751231 9.918649 8.018711 5.470896 3.621342 8.124691 0.000000 6.176545 6.013990 6.993968 7.052751 4.653739 6.101144 6.271679 6.517990 8.142370 6.635429 6.253547 8.234756 3.467844 4.886453 6.205967 2.181195 6.473954 9.189929 9.232868 7.108193 4.080247 2.669535 7.322732 1.103818 7.735139 7.835227 6.603573 6.026264 8.366760 6.479581 3.815129 8.528387 5.963910 6.401814 6.880838 10.105664 10.174409 7.319820 4.765930 2.419553 7.688473 1.787401 0.000000 4.760177 5.373369 6.187666 5.974738 4.249234 4.660101 4.932966 5.346205 7.487221 5.266808 5.052274 7.133847 2.931287 4.860466 4.549758 2.176939 4.867998 8.444226 8.290647 6.212890 4.453198 3.229502 6.082450 1.106908 6.893860 6.834640 6.179612 5.185541 7.898415 5.502808 2.916261 7.291592 5.934623 4.666601 5.228417 9.451684 9.204313 6.593590 5.337827 3.440257 6.377984 1.778902 1.785081 0.000000 8.264305 9.113985 8.481149 7.503528 8.350740 5.906683 7.209812 3.455493 9.097338 3.948396 4.667295 7.223299 8.310626 8.015910 6.196825 7.953005 5.385355 8.880307 7.967592 2.166110 7.647054 7.613525 3.440553 8.308284 1.095279 2.190171 10.028147 9.523881 9.946920 4.827873 8.793942 6.685401 8.297969 7.278454 6.006202 9.594050 8.038901 2.503570 7.661733 7.599346 4.348751 9.343035 8.382820 7.712433 0.000000 8.499378 10.028637 9.543578 8.405838 9.285808 6.204833 7.687844 3.944775 10.413507 3.453490 5.376145 8.271074 8.909419 9.274578 5.897688 8.515655 4.675612 10.313155 9.286385 3.437665 8.905210 8.519326 2.166011 8.458830 2.189894 1.095613 11.057016 10.180574 11.328562 5.994351 9.139931 7.562962 9.768967 6.838981 4.839967 11.163683 9.418724 4.347641 9.144796 8.465482 2.501398 9.387684 8.545466 7.620479 2.511908 0.000000 C25H20O 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 0 316.2668999999998 AuxInfo=1/0/N:24,26,25,18,19,21,22,14,23,20,9,12,17,15,13,2,11,16,5,10,8,3,6,4,7,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1/rA:46O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;;s1s4s6;;s3;s8;s6s8;s4;s5;s5;s6;s13;s10s15;s9;s12s18;s8;s14;s16s21;s10;s16;s20;s23s25;s2;s2;s9;s11;s13;s12;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2554717 0.1594555 0.1268193 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 99396 LenC2= 16832 LenP2D= 52413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.57D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 296 296 296 296 297 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1038.13200150765 -1038.25907445033 -0.127072942675 -1038.33499347358 -0.075919023252 -1036.17798543537 2.157008038205 -1038.20062953436 -2.022644098985 -1038.45746788086 -0.256838346504 -1038.49438318591 -0.036915305046 -1038.50399918537 -0.009615999459 -1038.50456526994 -0.000566084571 -1038.50462291193 -0.000057641988 -1038.50462834198 -0.000005430055 -1038.50463721273 -0.000008870752 -1038.50465636685 -0.000019154120 -1038.50465447179 0.000001895062 -1038.50465665377 -0.000002181982 -1038.50465666067 -0.000000006892 -1038.50465666178 -0.000000001110 -1038.50465666212 -0.000000000342 -1038.50465666215 -0.000000000036 -1038.50465666 19 1.033035314504e+03 -6.619779721374e+03 2.444791378511e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 939524096 MDV= 939338299 LenX= 939338299 LenY= 939247858 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523332 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= 760000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 8.15D+02 1.42D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 1.87D+02 2.48D+00. 138 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 7.16D-01 7.02D-02. 138 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 1.91D-04 1.02D-03. 99 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 5.80D-08 2.37D-05. 14 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 8.72D-12 1.71D-07. 3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 4.24D-15 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 668 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.164 -46.084 234.086 11.311 25.065 251.696 638.188 -93.169 402.591 55.855 84.056 612.082 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8908.300S 2018-02-27T00:17:18.000+01:00 -18.75094 -9.98797 -9.92761 -9.92663 -9.92449 -9.92211 -9.91987 -9.91985 -9.91816 -9.91666 -9.91629 -9.91567 -9.91513 -9.91506 -9.91423 -9.91242 -9.91140 -9.90969 -9.90659 -9.90609 -9.89709 -9.89621 -9.89310 -9.89285 -9.88895 -9.88373 -0.94457 -0.80466 -0.78898 -0.76959 -0.75717 -0.71638 -0.71400 -0.69790 -0.68610 -0.68147 -0.66938 -0.66067 -0.61756 -0.60763 -0.59295 -0.57324 -0.55806 -0.54794 -0.54138 -0.52879 -0.51314 -0.49648 -0.46901 -0.46689 -0.45706 -0.44310 -0.43314 -0.42461 -0.41012 -0.40779 -0.40511 -0.39579 -0.39086 -0.38780 -0.38145 -0.37408 -0.36962 -0.36607 -0.36178 -0.35980 -0.35561 -0.35291 -0.34454 -0.33920 -0.33521 -0.32696 -0.32387 -0.31284 -0.31135 -0.30854 -0.29806 -0.29503 -0.29161 -0.28675 -0.28412 -0.26566 -0.23392 -0.23095 -0.22580 -0.21145 -0.20582 -0.20373 -0.20064 -0.10285 -0.07404 -0.04954 -0.04492 -0.02736 -0.02510 -0.02109 -0.00730 0.05314 0.08806 0.09294 0.09702 0.09924 0.10079 0.10555 0.10824 0.11234 0.12146 0.12289 0.12444 0.12754 0.12917 0.13693 0.13940 0.14683 0.14990 0.15339 0.15907 0.16094 0.16300 0.17081 0.17604 0.18038 0.18599 0.18833 0.19496 0.20172 0.20279 0.20966 0.21849 0.22754 0.22954 0.23131 0.23677 0.24040 0.24650 0.25097 0.25445 0.26244 0.26460 0.26530 0.27273 0.27777 0.28549 0.28697 0.28944 0.30092 0.30144 0.31225 0.32358 0.32499 0.32920 0.33449 0.33550 0.34124 0.34621 0.34983 0.35170 0.35649 0.36031 0.36340 0.36543 0.36655 0.36892 0.37426 0.37549 0.37863 0.38388 0.38620 0.39014 0.39135 0.39254 0.39955 0.40212 0.40605 0.41023 0.41328 0.41450 0.42274 0.42646 0.43099 0.43331 0.43678 0.44324 0.45609 0.46020 0.46432 0.46651 0.47200 0.47901 0.48879 0.50268 0.50754 0.51258 0.51823 0.52893 0.53690 0.53936 0.54385 0.56161 0.57468 0.58151 0.59006 0.59103 0.60134 0.60670 0.61954 0.63046 0.63496 0.63900 0.65170 0.65593 0.66975 0.67450 0.68033 0.69811 0.70653 0.71429 0.73443 0.74542 0.76185 0.77543 0.79091 0.79515 0.80384 0.81525 0.84444 0.85639 0.87680 0.88370 0.89714 0.90900 0.92585 0.93358 0.93517 0.95247 0.95576 0.96074 0.96690 0.97300 0.98682 0.99020 1.00011 1.01041 1.03053 1.04506 1.06020 1.06678 1.07523 1.08109 1.10894 1.11602 1.12208 1.13546 1.14014 1.14755 1.15871 1.17102 1.20317 1.21029 1.22640 1.23350 1.25334 1.27910 1.28546 1.29936 1.32524 1.35855 1.40322 1.41935 1.44148 1.46597 1.49678 1.50105 1.73874 22.25567 22.35150 22.39515 22.47316 22.52914 22.55996 22.56288 22.56881 22.57329 22.57861 22.59269 22.63603 22.64925 22.67091 22.67471 22.67867 22.68555 22.70158 22.70896 22.72329 22.75532 22.75988 22.78808 22.78967 22.80412 41.57521 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 O C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.234358 -0.769214 0.400689 0.158064 0.518125 0.336123 -0.005978 0.369924 -0.431647 0.374393 -0.529559 -0.370932 -0.566093 -0.411542 -0.408735 0.453595 -0.421907 -0.236567 -0.256848 -0.419157 -0.215005 -0.438766 -0.406329 -0.813648 -0.244995 -0.237521 0.221853 0.268496 0.238070 0.271769 0.253313 0.262522 0.233627 0.275397 0.239236 0.229995 0.233123 0.244446 0.219446 0.229559 0.241330 0.228040 0.218938 0.236745 0.231418 0.230565 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 O C C C C C C C C C C C C C C C C C C C C C C C C C -0.234358 -0.278864 0.400689 0.158064 0.518125 0.336123 -0.005978 0.369924 -0.193577 0.374393 -0.257790 -0.108410 -0.312780 -0.177915 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -53.7928 11.9499 17.5624 25.4227 46.5365 55.9386 62.3631 94.3380 145.1285 151.4426 186.5217 191.8341 201.7494 209.5215 231.9133 270.3679 280.3993 338.9374 359.0734 381.9060 393.5743 401.3065 420.5353 432.8787 459.3959 479.6741 488.3846 510.8886 513.3937 516.7930 550.8946 573.5433 601.0061 623.8512 629.0234 635.0708 671.4259 704.7553 718.8415 727.0965 757.9086 763.5351 766.3378 777.8033 785.0998 795.1896 819.6025 845.7823 849.9273 885.2574 888.1788 900.0263 901.5185 912.4015 917.2871 933.9048 946.4007 959.5636 966.5115 969.3236 979.0310 988.5070 992.6309 994.9616 998.2920 1003.1249 1023.0163 1044.8684 1050.0496 1090.5843 1099.1117 1122.6291 1150.2648 1155.2258 1163.8954 1173.0951 1173.5670 1180.2179 1182.7163 1203.7130 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