Gaussian 09 GINC-KIMIK2098 CBGUSER 000150529 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 316.2288999999998 0 1 AuxInfo=1/0/N:23,24,25,21,22,19,20,14,15,13,16,18,11,7,9,12,10,8,17,6,4,3,5,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.1/rA:47OO1N2NNNC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s8;s6s7;s10;s3s11;s7;s4;s5s14;s9;s2s4s9;s1s13s16;s11;s12;s19;s20s21;s5;s5;s1;s14;s14;s13;s15;s15;s16;s4;s19;s20;s6;s6;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6816.inp" -scrdir="/scratch/" chk=000150529.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000150529 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 11 11 12 13 13 14 14 14 15 15 16 16 19 19 20 20 21 21 22 23 23 23 24 24 24 25 25 25 18 25 17 8 12 14 17 32 15 23 24 10 35 36 8 10 13 9 16 17 11 12 19 20 18 28 15 26 27 29 30 18 31 21 33 22 34 22 37 38 39 40 41 42 43 44 45 46 47 1.36 1.4273 1.2414 1.347 1.347 1.4453 1.3977 1.0144 1.4572 1.4643 1.4643 1.4212 1.0076 1.0084 1.4052 1.3987 1.4057 1.3922 1.3971 1.459 1.3986 1.4051 1.4058 1.3923 1.3916 1.0798 1.5216 1.096 1.0937 1.0985 1.0978 1.389 1.0866 1.3917 1.0847 1.3972 1.0886 1.3889 1.0857 1.0861 1.0958 1.0961 1.0957 1.0962 1.0943 1.0972 1.0954 1.0954 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 18 8 14 14 17 15 15 23 10 10 35 8 8 10 3 3 7 8 8 16 6 6 7 10 10 12 3 3 11 7 7 18 4 4 4 15 15 26 5 5 5 14 14 29 9 9 18 2 2 4 1 1 13 11 11 21 12 12 22 19 19 22 20 20 21 5 5 5 39 39 40 5 5 5 42 42 43 1 1 1 45 45 46 1 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 14 14 14 15 15 15 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 25 25 25 25 25 25 25 12 17 32 32 23 24 24 35 36 36 10 13 13 7 9 9 16 17 17 7 11 11 12 19 19 11 20 20 18 28 28 15 26 27 26 27 27 14 29 30 29 30 30 18 31 31 4 9 9 13 16 16 21 33 33 22 34 34 22 37 37 21 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 117.1067 120.1003 123.3907 116.2257 120.2565 110.6487 110.6468 110.249 122.3152 121.4945 116.1903 117.7783 120.4469 121.7747 121.886 120.0706 118.0434 121.6638 120.5448 117.7914 119.7365 119.6985 120.565 117.7784 121.7715 120.4501 121.892 120.062 118.0459 120.381 119.4937 120.1253 111.2292 108.8774 104.672 110.9659 112.4827 108.3584 110.3382 111.5425 109.6326 109.8665 108.7491 106.6061 119.959 122.2631 117.7393 122.8442 120.3147 116.8315 120.2443 120.2498 119.5059 120.3736 123.3434 116.283 121.6581 119.7654 118.5765 119.5122 120.2734 120.2144 119.96 119.9345 120.1055 110.549 112.1589 110.6158 108.367 106.5375 108.4142 112.5106 111.9395 110.2893 109.3679 107.5673 104.7958 111.632 111.638 107.053 112.5062 106.8049 106.8092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 18 18 18 12 12 8 8 17 17 17 32 32 32 14 14 32 32 23 23 23 24 24 24 15 15 15 24 24 24 15 15 15 23 23 23 35 35 36 36 10 10 13 13 8 8 13 13 8 8 10 10 3 3 7 7 8 8 17 17 8 8 16 16 6 6 7 7 10 10 19 19 10 10 12 12 3 3 11 11 7 7 28 28 4 4 4 26 26 26 27 27 27 9 9 31 31 11 11 33 33 12 12 34 34 19 19 37 37 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 18 18 25 25 25 8 8 12 12 14 14 14 14 14 14 17 17 17 17 15 15 15 15 15 15 23 23 23 23 23 23 24 24 24 24 24 24 10 10 10 10 8 8 8 8 10 10 10 10 13 13 13 13 9 9 9 9 16 16 16 16 17 17 17 17 11 11 11 11 12 12 12 12 19 19 19 19 20 20 20 20 18 18 18 18 15 15 15 15 15 15 15 15 15 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 13 16 45 46 47 7 9 11 20 15 26 27 15 26 27 2 9 2 9 14 29 30 14 29 30 39 40 41 39 40 41 42 43 44 42 43 44 7 11 7 11 3 9 3 9 6 11 6 11 18 28 18 28 16 17 16 17 18 31 18 31 2 4 2 4 12 19 12 19 3 20 3 20 21 33 21 33 22 34 22 34 1 16 1 16 5 29 30 5 29 30 5 29 30 1 13 1 13 22 37 22 37 21 38 21 38 20 38 20 38 -0.0077 179.9739 63.4582 -63.4348 -179.9925 0.0004 179.9964 0.0023 179.9942 -89.996 32.5863 148.2832 94.1024 -143.3153 -27.6184 -0.0093 -178.8836 175.7341 -3.1403 -178.3953 59.1948 -58.6476 59.1084 -63.3015 178.8561 58.8945 -62.1708 176.6566 -178.3774 60.5573 -60.6153 51.3547 -72.2833 171.4571 -71.3745 164.9875 48.7279 0.0652 -179.9095 -179.9985 0.0268 -0.0048 179.9992 179.9969 0.0009 -179.968 0.0065 0.0303 -179.9952 0.0032 -179.9929 -179.995 0.0088 179.9981 0.0089 -0.0057 -179.995 0.0066 177.6957 179.9962 -2.3147 -28.9183 149.9862 151.092 -30.0035 179.9705 -0.0209 -0.004 -179.9954 -0.0005 -179.9925 179.991 -0.0011 179.9988 -0.0098 0.0077 179.9991 -179.9992 0.0083 -0.007 -179.9995 179.9794 -0.0024 -0.0245 179.9937 178.788 -57.8229 58.508 57.4183 -179.1926 -62.8617 -64.157 59.2321 175.5629 -179.9842 -0.0024 2.2236 -177.7946 -0.0063 179.9948 -179.9982 0.0029 0.0085 -179.9959 -179.9989 -0.0034 -0.0017 -179.9972 179.9972 0.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 96732 LenC2= 15151 LenP2D= 46531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 2.25D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00299 0.00564 0.00644 0.00829 0.00901 0.01191 0.01331 0.01391 0.01500 0.01673 0.01835 0.01897 0.01967 0.02062 0.02066 0.02083 0.02103 0.02133 0.02141 0.02154 0.02160 0.02183 0.02183 0.02198 0.02201 0.02209 0.02222 0.02233 0.02288 0.02321 0.02509 0.04384 0.04443 0.04949 0.05604 0.05703 0.07050 0.07072 0.07127 0.07457 0.07537 0.09251 0.09495 0.09999 0.10704 0.12724 0.12817 0.14285 0.15368 0.15754 0.15938 0.15969 0.15996 0.16000 0.16000 0.16003 0.16006 0.16008 0.16019 0.16021 0.16058 0.16098 0.16122 0.16142 0.16154 0.17951 0.18452 0.20671 0.21910 0.22008 0.22475 0.22635 0.22753 0.23173 0.23727 0.24446 0.24538 0.24721 0.24869 0.25147 0.26143 0.26988 0.29966 0.31216 0.32070 0.33771 0.33940 0.33985 0.34032 0.34099 0.34107 0.34156 0.34172 0.34181 0.34199 0.34305 0.34381 0.34591 0.34813 0.34986 0.35090 0.35277 0.35345 0.35424 0.36345 0.36587 0.36696 0.37070 0.38456 0.39591 0.40006 0.40433 0.40864 0.41933 0.42585 0.42790 0.44133 0.44871 0.44960 0.45679 0.45795 0.46151 0.46310 0.46396 0.46867 0.47078 0.47260 0.50137 0.51578 0.54086 0.55145 0.56564 0.79373 0.84986 RFO step: Lambda=-8.62600075D-08. 1 2 0.00122792 0.00000068 0.00000044 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 2.64632 2.76529 2.41686 2.59452 2.58945 2.77212 2.59054 1.98204 2.79700 2.78942 2.78760 2.61296 1.91675 1.91777 2.75155 2.72048 2.71381 2.75824 2.62772 2.88100 2.71885 2.74189 2.71482 2.71654 2.63905 2.06771 2.93247 2.08649 2.08815 2.11702 2.08634 2.69890 2.06903 2.63457 2.07359 2.63111 2.06856 2.70985 2.06947 2.07000 2.08607 2.11768 2.08961 2.11941 2.08621 2.08837 2.09412 2.09421 2.07760 2.05345 2.07988 2.11965 2.15993 2.00358 1.97436 1.97644 1.95318 2.12117 2.11147 2.05054 2.06215 2.09413 2.12691 2.13723 2.08072 2.06523 2.08660 2.18753 2.00906 2.10581 2.09566 2.08171 2.05820 2.15530 2.06968 2.14720 2.06092 2.07507 2.09410 2.10714 2.08195 1.95747 1.91395 1.88560 1.88096 1.93261 1.89238 1.95262 1.95825 1.89892 1.90610 1.86942 1.87476 2.12463 2.06362 2.09494 2.15541 2.10330 2.02446 2.18747 1.99403 2.10168 2.11539 2.10871 2.05908 2.11278 2.04843 2.12197 2.09633 2.09669 2.09016 2.09713 2.09811 2.08795 1.91294 1.98253 1.91339 1.88638 1.88511 1.88082 1.97295 1.92770 1.91475 1.88232 1.88509 1.87808 1.94157 1.94191 1.83588 1.91573 1.91360 1.91355 0.00134 -3.14130 1.07395 -1.06797 -3.13866 -0.00039 3.14111 0.00074 -3.14066 -1.35996 0.72916 2.78849 1.77394 -2.42013 -0.36081 0.00172 -3.13385 -3.13282 0.01479 -2.66495 1.46886 -0.60305 1.37238 -0.77699 -2.84891 0.96522 -1.14664 3.03150 -3.06018 1.11115 -0.99390 1.13884 -0.97189 -3.03930 -1.11786 3.05459 0.98718 -0.00284 3.13887 -3.14133 0.00038 -0.00048 3.14120 3.14158 0.00008 -3.14046 0.00102 0.00065 -3.14105 -0.00039 3.14036 -3.14149 -0.00075 -3.14153 0.00156 -0.00002 -3.14012 0.00028 -3.14081 3.14053 -0.00056 3.13647 -0.01095 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0.00004 0.00008 -0.00016 0.00008 -0.00016 0.00008 0.00007 0.00008 0.00006 -0.00028 -0.00024 -0.00028 -0.00024 -0.00013 0.00004 -0.00017 0.00000 -0.00002 -0.00011 0.00002 -0.00008 0.00014 0.00018 -0.00002 0.00002 0.00020 -0.00001 -0.00020 -0.00041 -0.00016 -0.00022 -0.00020 -0.00019 -0.00026 -0.00023 -0.00005 -0.00012 -0.00009 -0.00028 -0.00010 -0.00004 0.00015 -0.00002 -0.00008 0.00007 0.00001 0.00002 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00007 0.00006 -0.00008 -0.00002 0.00004 -0.00004 -0.00008 0.00007 0.00004 0.00039 0.00000 -0.00005 -0.00001 -0.00003 0.00001 0.00001 0.00002 0.00002 -0.00003 0.00005 0.00004 0.00004 0.00003 0.00007 0.00001 0.00002 0.00005 0.00003 0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00008 -0.00022 0.00042 -0.00020 0.00025 0.00005 0.00012 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00008 0.00006 0.00002 -0.00007 0.00005 0.00002 -0.00003 0.00004 -0.00001 -0.00003 0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00004 -0.00014 0.00027 0.00011 -0.00025 0.00004 -0.00011 0.00005 0.00004 -0.00005 0.00021 -0.00013 0.00007 -0.00008 0.00001 0.00006 0.00013 -0.00019 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00006 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 -0.00012 0.00002 0.00002 0.00002 0.00005 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00010 0.00027 -0.00008 -0.00005 -0.00006 0.00004 -0.00017 0.00031 0.00012 -0.00173 -0.00170 -0.00158 -0.00145 -0.00143 -0.00130 -0.00005 -0.00008 -0.00030 -0.00034 0.00086 0.00098 0.00108 0.00043 0.00054 0.00065 -0.00025 -0.00027 -0.00024 0.00014 0.00012 0.00015 0.00112 0.00116 0.00116 0.00062 0.00066 0.00067 0.00172 0.00170 -0.00022 -0.00024 -0.00062 -0.00041 -0.00059 -0.00038 0.00080 0.00083 0.00077 0.00080 0.00026 0.00096 0.00029 0.00099 0.00044 0.00028 0.00023 0.00007 0.00003 -0.00032 0.00018 -0.00018 0.00041 0.00045 0.00026 0.00029 -0.00048 -0.00042 -0.00050 -0.00044 -0.00008 0.00012 -0.00014 0.00006 -0.00007 -0.00025 -0.00002 -0.00020 0.00014 0.00012 -0.00005 -0.00007 0.00019 0.00001 -0.00050 -0.00068 0.00032 0.00027 0.00020 0.00045 0.00039 0.00033 0.00047 0.00041 0.00035 -0.00032 -0.00016 0.00003 0.00020 -0.00005 -0.00010 0.00013 0.00007 -0.00001 0.00000 0.00001 0.00001 0.00006 0.00005 0.00012 0.00011 2.64624 2.76527 2.41689 2.59449 2.58937 2.77219 2.59059 1.98244 2.79700 2.78938 2.78759 2.61293 1.91675 1.91777 2.75157 2.72049 2.71378 2.75828 2.62776 2.88103 2.71888 2.74196 2.71483 2.71656 2.63910 2.06774 2.93248 2.08648 2.08816 2.11700 2.08635 2.69888 2.06904 2.63458 2.07358 2.63112 2.06855 2.70985 2.06947 2.07001 2.08607 2.11770 2.08962 2.11939 2.08623 2.08839 2.09412 2.09422 2.07760 2.05345 2.07996 2.11943 2.16035 2.00338 1.97462 1.97649 1.95330 2.12114 2.11147 2.05057 2.06212 2.09414 2.12692 2.13721 2.08072 2.06527 2.08652 2.18759 2.00908 2.10574 2.09571 2.08173 2.05818 2.15534 2.06966 2.14717 2.06095 2.07506 2.09408 2.10716 2.08194 1.95743 1.91381 1.88587 1.88107 1.93236 1.89242 1.95252 1.95829 1.89896 1.90604 1.86964 1.87463 2.12470 2.06354 2.09495 2.15547 2.10344 2.02426 2.18748 1.99404 2.10167 2.11539 2.10871 2.05908 2.11278 2.04846 2.12195 2.09634 2.09669 2.09016 2.09714 2.09809 2.08796 1.91300 1.98254 1.91337 1.88636 1.88510 1.88080 1.97297 1.92758 1.91477 1.88234 1.88510 1.87813 1.94155 1.94191 1.83588 1.91573 1.91362 1.91357 0.00144 -3.14103 1.07388 -1.06802 -3.13872 -0.00035 3.14094 0.00105 -3.14055 -1.36168 0.72746 2.78691 1.77248 -2.42156 -0.36211 0.00168 -3.13393 -3.13312 0.01446 -2.66409 1.46984 -0.60197 1.37281 -0.77645 -2.84826 0.96497 -1.14691 3.03126 -3.06004 1.11126 -0.99375 1.13996 -0.97073 -3.03814 -1.11725 3.05526 0.98785 -0.00111 3.14057 -3.14155 0.00014 -0.00110 3.14079 3.14099 -0.00030 -3.13966 0.00185 0.00143 -3.14026 -0.00013 3.14131 -3.14120 0.00024 -3.14109 0.00183 0.00021 -3.14005 0.00032 -3.14113 3.14071 -0.00074 3.13688 -0.01050 -0.00343 3.13238 3.14029 -0.00099 -0.00121 3.14070 -0.00027 3.14133 3.14103 -0.00056 -3.14158 -0.00071 0.00033 3.14120 -3.14119 0.00061 0.00040 -3.14099 3.14132 0.00066 -0.00012 -3.14079 -3.08753 -0.90898 1.11613 1.08749 -3.01714 -0.99204 -0.97959 1.19896 -3.05912 -3.14153 -0.00076 -0.00009 3.14068 0.00007 3.14131 -3.14081 0.00043 0.00001 -3.14147 3.14139 -0.00009 -0.00025 3.14123 -3.14149 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000013 0.007294 0.001228 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.683491e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 11 11 12 13 13 14 14 14 15 15 16 16 19 19 20 20 21 21 22 23 23 23 24 24 24 25 25 25 18 25 17 8 12 14 17 32 15 23 24 10 35 36 8 10 13 9 16 17 11 12 19 20 18 28 15 26 27 29 30 18 31 21 33 22 34 22 37 38 39 40 41 42 43 44 45 46 47 1.4004 1.4633 1.2789 1.373 1.3703 1.4669 1.3709 1.0489 1.4801 1.4761 1.4751 1.3827 1.0143 1.0148 1.4561 1.4396 1.4361 1.4596 1.3905 1.5246 1.4388 1.4509 1.4366 1.4375 1.3965 1.0942 1.5518 1.1041 1.105 1.1203 1.104 1.4282 1.0949 1.3942 1.0973 1.3923 1.0946 1.434 1.0951 1.0954 1.1039 1.1206 1.1058 1.1215 1.104 1.1051 1.1082 1.1082 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 18 8 14 14 17 15 15 23 10 10 35 8 8 10 3 3 7 8 8 16 6 6 7 10 10 12 3 3 11 7 7 18 4 4 4 15 15 26 5 5 5 14 14 29 9 9 18 2 2 4 1 1 13 11 11 21 12 12 22 19 19 22 20 20 21 5 5 5 39 39 40 5 5 5 42 42 43 1 1 1 45 45 46 1 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 14 14 14 15 15 15 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 25 25 25 25 25 25 25 12 17 32 32 23 24 24 35 36 36 10 13 13 7 9 9 16 17 17 7 11 11 12 19 19 11 20 20 18 28 28 15 26 27 26 27 27 14 29 30 29 30 30 18 31 31 4 9 9 13 16 16 21 33 33 22 34 34 22 37 37 21 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 117.6538 119.1683 121.4471 123.7548 114.7968 113.1228 113.2418 111.9089 121.5342 120.9781 117.4875 118.1522 119.9845 121.8632 122.4542 119.2167 118.3292 119.5534 125.3361 115.1105 120.6542 120.0726 119.2732 117.9264 123.4897 118.5839 123.0256 118.0818 118.8925 119.9831 120.7302 119.2867 112.1547 109.6614 108.0369 107.771 110.7302 108.4251 111.8769 112.1992 108.8001 109.2113 107.1101 107.4158 121.7324 118.2365 120.0311 123.4957 120.5105 115.9929 125.3331 114.2494 120.4175 121.2027 120.8205 117.9768 121.0534 117.3666 121.58 120.1109 120.1315 119.7575 120.1565 120.2128 119.6307 109.6034 113.5906 109.6289 108.0818 108.0091 107.7633 113.0415 110.4491 109.7071 107.849 108.0075 107.6059 111.244 111.2635 105.1883 109.7635 109.6414 109.6386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 18 18 18 12 12 8 8 17 17 17 32 32 32 14 14 32 32 23 23 23 24 24 24 15 15 15 24 24 24 15 15 15 23 23 23 35 35 36 36 10 10 13 13 8 8 13 13 8 8 10 10 3 3 7 7 8 8 17 17 8 8 16 16 6 6 7 7 10 10 19 19 10 10 12 12 3 3 11 11 7 7 28 28 4 4 4 26 26 26 27 27 27 9 9 31 31 11 11 33 33 12 12 34 34 19 19 37 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 18 18 25 25 25 8 8 12 12 14 14 14 14 14 14 17 17 17 17 15 15 15 15 15 15 23 23 23 23 23 23 24 24 24 24 24 24 10 10 10 10 8 8 8 8 10 10 10 10 13 13 13 13 9 9 9 9 16 16 16 16 17 17 17 17 11 11 11 11 12 12 12 12 19 19 19 19 20 20 20 20 18 18 18 18 15 15 15 15 15 15 15 15 15 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 13 16 45 46 47 7 9 11 20 15 26 27 15 26 27 2 9 2 9 14 29 30 14 29 30 39 40 41 39 40 41 42 43 44 42 43 44 7 11 7 11 3 9 3 9 6 11 6 11 18 28 18 28 16 17 16 17 18 31 18 31 2 4 2 4 12 19 12 19 3 20 3 20 21 33 21 33 22 34 22 34 1 16 1 16 5 29 30 5 29 30 5 29 30 1 13 1 13 22 37 22 37 21 38 21 38 20 38 20 0.0768 -179.9831 61.5331 -61.1899 -179.8319 -0.0225 179.9722 0.0423 -179.9468 -77.9197 41.778 159.7686 101.6391 -138.6631 -20.6726 0.0988 -179.5566 -179.4972 0.8475 -152.6906 84.1595 -34.5524 78.6315 -44.5184 -163.2303 55.3028 -65.6977 173.6921 -175.3354 63.6641 -56.9461 65.2508 -55.685 -174.1391 -64.0488 175.0154 56.5612 -0.1625 179.8441 -179.9848 0.0218 -0.0278 179.9774 179.9991 0.0044 -179.9351 0.0584 0.0375 -179.969 -0.0222 179.9291 -179.9942 -0.0429 -179.9964 0.0892 -0.0014 -179.9159 0.0162 -179.9551 179.9391 -0.0322 179.7065 -0.6271 -0.2113 179.4551 179.953 -0.0324 -0.0405 179.9741 -0.0106 179.9784 179.9755 -0.0355 -179.9949 -0.0261 0.0198 179.9887 -179.9849 0.0276 0.0256 -179.9619 179.9735 0.0369 0.0215 -179.9152 -176.9211 -52.0958 63.9379 62.2828 -172.892 -56.8583 -56.1535 68.6718 -175.2946 -179.9778 -0.0345 -0.007 179.9363 0.0068 179.9899 -179.9629 0.0202 0.001 -179.9928 179.988 -0.0059 -0.0176 179.9763 -180.0008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2288999999998 AuxInfo=1/0/N:23,24,25,21,22,19,20,14,15,13,16,18,11,7,9,12,10,8,17,6,4,3,5,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.1/rA:47OO1N2NNNC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s8;s6s7;s10;s3s11;s7;s4;s5s14;s9;s2s4s9;s1s13s16;s11;s12;s19;s20s21;s5;s5;s1;s14;s14;s13;s15;s15;s16;s4;s19;s20;s6;s6;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.892122 0.000000 5.528357 2.621649 0.000000 5.011993 2.318736 4.107900 0.000000 8.246177 4.579589 7.143771 3.724507 0.000000 5.065938 6.495950 4.191314 7.215836 10.729905 0.000000 3.670274 4.233607 2.405968 4.791416 8.305659 2.438804 0.000000 4.181593 2.852781 1.347005 3.661745 7.060215 3.707556 1.405198 0.000000 3.656814 2.344836 2.373171 2.433745 5.926928 4.837009 2.398391 1.392198 0.000000 4.835799 5.126569 2.770159 6.016369 9.458186 1.421156 1.398653 2.400574 3.665353 0.000000 6.079704 4.999533 2.405955 6.311467 9.527184 2.438310 2.429381 2.765046 4.157202 1.398626 0.000000 6.329102 3.864464 1.347038 5.442928 8.413012 3.707119 2.764973 2.334287 3.607922 2.400442 1.405071 0.000000 2.385945 4.993330 3.681358 4.996111 8.550966 2.844049 1.405705 2.439776 2.772104 2.450072 3.725553 4.170102 0.000000 6.376661 2.871016 5.112057 1.445278 2.445360 8.564421 6.149804 4.925051 3.797967 7.307608 7.443348 6.415008 6.433421 0.000000 6.813818 3.528002 6.013472 2.448781 1.457196 9.386901 6.954321 5.769257 4.566023 8.158337 8.343213 7.328058 7.129258 1.521556 0.000000 2.383764 3.533563 3.658964 2.815646 6.263028 5.058864 2.786678 2.435575 1.397073 4.185085 5.026859 4.769759 2.402108 4.239697 4.826445 0.000000 4.829119 1.241392 2.810104 1.397661 4.590181 6.155594 3.747295 2.476208 1.459031 4.876748 5.063781 4.156651 4.230460 2.503136 3.319751 2.445686 0.000000 1.359988 4.716167 4.168405 4.181343 7.633946 4.235619 2.427203 2.821606 2.412351 3.716155 4.856346 4.996130 1.391622 5.612698 6.191223 1.389041 3.728191 0.000000 7.285251 6.260853 3.681431 7.681269 10.819270 2.843176 3.725602 4.170247 5.562442 2.450072 1.405777 2.439768 4.899939 8.766678 9.678910 6.408965 6.426014 6.133706 0.000000 7.698525 4.394836 2.373199 6.236569 8.813939 4.836547 4.157248 3.607960 4.746141 3.665366 2.398415 1.392316 5.562414 6.984000 7.896659 6.012330 4.979018 6.354922 2.772192 0.000000 8.501471 6.591110 4.168406 8.250929 11.116631 4.234849 4.856407 4.996216 6.354910 3.716195 2.427265 2.821577 6.133730 9.176820 10.100744 7.375846 6.976629 7.282894 1.391725 2.412301 0.000000 8.680758 5.784585 3.659059 7.614675 10.189844 5.058161 5.026930 4.769871 6.012390 4.185096 2.786715 2.435689 6.408969 8.374112 9.290323 7.205124 6.354930 7.375881 2.402134 1.397163 1.388880 0.000000 8.923260 5.544280 8.146753 4.850472 1.464281 11.624069 9.216526 8.019654 6.867119 10.385885 10.492230 9.406103 9.386986 3.752753 2.402585 7.091578 5.608975 8.415968 11.782576 9.812104 12.091386 11.174123 0.000000 8.654814 5.505950 7.919786 4.193650 1.464271 11.399343 8.973218 7.771781 6.593355 10.159359 10.281502 9.198202 9.133543 2.857856 2.402548 6.807321 5.320259 8.146916 11.585821 9.627354 11.911718 11.002397 2.402574 0.000000 1.427287 7.084434 6.314964 6.379732 9.669392 4.797876 4.117489 4.997237 4.789219 4.979580 6.345036 6.882223 2.712136 7.768296 8.233045 3.667090 6.086792 2.378157 7.373069 8.274538 8.690412 9.086719 10.332435 10.075714 0.000000 7.073008 2.575775 4.843108 2.077276 2.695477 8.629026 6.279891 4.950636 4.055549 7.295762 7.224050 6.063072 6.787495 1.096009 2.170202 4.800409 2.645387 6.156623 8.472721 6.430885 8.724999 7.801249 4.054862 3.209585 8.421738 0.000000 6.625114 3.812331 5.802000 2.021295 2.769196 9.066338 6.686708 5.545841 4.407150 7.861521 8.054792 7.080665 6.868641 1.093661 2.187218 4.677011 3.284685 5.983122 9.373152 7.669632 9.811035 9.038234 4.130230 2.583337 8.004116 1.775498 0.000000 2.629652 6.053365 4.554428 6.046697 9.598317 2.495697 2.153299 3.412851 3.851899 2.685425 4.078075 4.813651 1.079838 7.488792 8.167645 3.382941 5.310296 2.147342 5.035603 6.186221 6.369286 6.856858 10.406532 10.159218 2.344895 7.859790 7.886181 0.000000 6.352097 4.186023 6.494547 2.692147 2.122690 9.494691 7.071579 6.029719 4.711828 8.363206 8.720767 7.834769 7.028072 2.158235 1.098543 4.646359 3.705633 5.935399 10.095834 8.548883 10.644539 9.941523 2.671582 2.704264 7.773281 3.075711 2.524051 8.013435 0.000000 6.742933 3.057019 5.596409 2.679852 2.098447 9.005111 6.615532 5.419028 4.313660 7.763713 7.896922 6.872775 6.872232 2.143367 1.097778 4.695737 3.091081 6.033788 9.205265 7.412039 9.599729 8.786607 2.638014 3.356504 8.126432 2.508953 3.074510 7.910118 1.761026 0.000000 2.589039 3.841253 4.550427 2.545214 5.667438 6.113513 3.872505 3.428865 2.180199 5.271000 6.090875 5.744086 3.372989 3.838004 4.234725 1.086613 2.683650 2.124904 7.480458 6.923425 8.412791 8.169066 6.418657 6.131910 4.007539 4.605125 4.186270 4.262144 3.854617 4.234404 0.000000 4.413243 3.216407 4.589067 1.014410 4.269769 7.182178 4.807278 3.897748 2.603069 6.106985 6.589718 5.891722 4.755852 2.100862 2.999990 2.510346 2.100301 3.775678 7.974453 6.816395 8.669200 8.157953 5.349263 4.496609 5.789806 2.910563 2.225455 5.743743 2.897629 3.394599 2.034846 0.000000 7.465128 7.183818 4.595350 8.470290 11.723402 2.566620 4.144511 4.869805 6.244129 2.752985 2.197515 3.442326 5.107026 9.629409 10.531413 6.921968 7.245583 6.439470 1.084701 3.855645 2.109596 3.360357 12.670284 12.471848 7.343307 9.404958 10.206098 5.009897 10.876973 10.065001 8.007504 8.675310 0.000000 8.141192 3.988343 2.616867 5.958554 8.171912 5.808040 4.796882 3.960748 4.865307 4.547741 3.391175 2.151392 6.173994 6.500924 7.389670 6.223161 4.770686 6.781396 3.860565 1.088595 3.388546 2.142928 9.173796 8.997941 8.864894 5.819466 7.208453 6.913579 8.146143 6.910802 7.024686 6.654296 4.943567 0.000000 4.480374 6.894611 4.806173 7.345087 10.909286 1.007621 2.678257 4.070132 4.991314 2.136819 3.362632 4.531812 2.547036 8.748109 9.519571 4.929505 6.399694 3.884007 3.850420 5.743715 5.242142 6.046600 11.765395 11.533907 3.994620 8.934265 9.200000 1.852538 9.511262 9.178856 5.919915 7.187441 3.510015 6.670656 0.000000 6.048857 7.236205 4.795665 8.104822 11.580946 1.008401 3.358789 4.525126 5.738840 2.129297 2.664652 4.056880 3.852343 9.419635 10.265753 6.045313 6.999282 5.243946 2.531261 4.976560 3.868523 4.913789 12.485184 12.269119 5.690011 9.413033 9.932740 3.446078 10.422048 9.856551 7.107565 8.113807 1.901532 6.021695 1.711455 0.000000 9.430455 7.658253 5.254037 9.333505 12.170693 4.878971 5.828383 6.059468 7.427106 4.599901 3.412639 3.907241 7.047344 10.247873 11.173822 8.416286 8.061926 8.252379 2.153830 3.398406 1.085665 2.150646 13.139354 12.967641 9.519727 9.772626 10.873767 7.177953 11.727052 10.661791 9.463807 9.744789 2.419601 4.283929 5.866258 4.318454 0.000000 9.718896 6.390534 4.527111 8.313110 10.624835 6.121718 6.082097 5.725581 6.900258 5.271033 3.872761 3.413162 7.472984 8.937641 9.839431 8.149114 7.085945 8.399705 3.389113 2.155490 2.149855 1.086101 11.599983 11.444522 10.160119 8.262005 9.604605 7.940663 10.569082 9.327257 9.075737 8.923008 4.251234 2.459893 7.116209 5.920101 2.480009 0.000000 8.879379 5.271862 7.857989 4.984333 2.114549 11.330770 8.976654 7.785077 6.715274 10.092044 10.154551 9.069802 9.205400 4.058129 2.655048 7.015248 5.490804 8.312270 11.410224 9.440346 11.689694 10.772627 1.095797 3.362658 10.257628 4.259604 4.672423 10.217411 3.015498 2.414594 6.429509 5.592038 12.298680 8.806487 11.503778 12.163828 12.720256 11.182301 0.000000 8.675567 6.066208 8.598729 5.062103 2.134532 11.814274 9.406085 8.305736 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1.094185 7.738862 8.408102 3.438998 5.477788 2.154648 5.223592 6.359213 6.549878 7.039039 10.633703 10.589603 2.557229 8.064566 8.276852 0.000000 7.912718 3.891027 4.522376 2.705156 2.167657 8.456948 6.387917 5.038787 4.615255 7.138065 6.754418 5.478488 7.184249 2.192529 1.120281 5.664249 3.519781 6.873958 7.810544 5.525898 7.820863 6.762860 2.966091 2.661921 9.203042 3.086768 2.595232 8.221290 0.000000 7.226008 2.733757 5.130921 2.757460 2.112553 8.882036 6.568535 5.236439 4.329936 7.603912 7.517351 6.339461 7.057713 2.152925 1.104044 5.061832 2.979063 6.412949 8.749308 6.684127 8.971698 8.021675 2.536358 3.389547 8.622278 2.430202 3.081845 8.122303 1.792854 0.000000 2.572416 2.350785 4.578998 3.950407 6.745820 6.212573 3.932201 3.449759 2.138443 5.371408 6.180915 5.792711 3.439711 4.971785 5.457777 1.094884 2.589120 2.191736 7.610118 6.987005 8.512606 8.236811 7.276067 7.873158 4.033536 4.884627 5.897238 4.336660 5.748737 4.815247 0.000000 6.184211 3.226165 1.759431 1.048853 4.484277 5.959333 3.891066 2.459668 2.513983 4.583074 4.214584 2.925582 4.913007 2.227518 3.205401 3.889604 2.045822 4.907207 5.406741 3.356644 5.625870 4.748672 5.669917 4.858737 7.352489 3.010885 2.423004 5.948159 3.091360 3.609734 4.410112 0.000000 7.713951 8.729963 4.676663 7.339301 10.644702 2.641356 4.231144 4.961316 6.405893 2.804558 2.209812 3.487821 5.241116 8.597052 9.361640 7.052312 7.521491 6.566770 1.097295 3.929581 2.140799 3.433670 11.732347 10.658408 7.744566 9.331446 8.500147 5.189781 8.796473 9.675192 8.144151 6.382452 0.000000 8.223655 6.133953 2.596571 3.892270 6.242607 5.878390 4.856938 3.967181 4.898349 4.644288 3.465195 2.170576 6.255924 4.526448 5.298002 6.241235 4.921114 6.828914 3.927234 1.094635 3.454540 2.175564 7.515539 5.921546 9.090834 5.425192 4.012994 7.037787 4.783907 6.032355 7.015092 2.909471 5.024119 0.000000 4.676546 7.487158 4.867427 7.083341 10.718288 1.014299 2.673480 4.113595 5.095775 2.099461 3.374789 4.572074 2.579517 8.545620 9.266663 5.001569 6.588473 3.932633 3.938380 5.838464 5.331948 6.150258 11.599482 11.213189 4.329014 9.027523 8.879053 1.928643 8.920047 9.173582 6.017083 6.478433 3.594444 6.735518 0.000000 6.256582 8.293457 4.855163 7.403395 10.954952 1.014838 3.377949 4.576081 5.858468 2.094356 2.652661 4.088541 3.917600 8.806607 9.558458 6.129878 7.221729 5.313339 2.589588 5.061116 3.940451 5.009493 11.939979 11.226436 6.043779 9.418307 8.940415 3.556146 9.092303 9.655232 7.209127 6.604911 1.960118 6.092607 1.734618 0.000000 9.667472 9.603992 5.318249 7.739752 10.514684 4.981100 5.933199 6.145732 7.574353 4.691458 3.458451 3.949329 7.197243 8.713964 9.446444 8.537993 8.327450 8.385209 2.162354 3.436349 1.095117 2.194191 11.689841 10.188065 9.919786 9.553978 8.326274 7.378107 8.796402 10.011341 9.579314 6.693744 2.458742 4.356917 5.978382 4.413291 0.000000 9.902453 8.562177 4.568445 6.383758 8.575934 6.231083 6.190329 5.794503 7.011911 5.391066 3.953179 3.457425 7.616161 7.028682 7.722662 8.241203 7.312154 8.515094 3.437036 2.161805 2.193045 1.095397 9.811984 8.036343 10.502673 7.917187 6.431076 8.132020 7.091005 8.478344 9.147117 5.369242 4.325193 2.516827 7.228996 6.024233 2.519105 0.000000 9.143600 4.608454 7.388354 4.934802 2.119163 11.169735 8.853251 7.531546 6.561975 9.897737 9.775053 8.552273 9.266408 3.918674 2.686356 7.138186 5.167798 8.502412 10.962895 8.741966 11.082196 10.032493 1.103898 3.396552 10.562022 3.844127 4.566568 10.317822 3.351775 2.297820 6.686027 5.792127 11.912316 7.968898 11.442067 11.940451 12.087764 10.353551 0.000000 9.909903 5.600880 7.412838 5.300447 2.181435 11.224110 9.088308 7.777327 7.079674 9.945848 9.640977 8.391019 9.680469 4.332583 2.834791 7.840260 5.813830 9.122905 10.685074 8.376506 10.650049 9.546747 1.120629 2.793969 11.261697 4.673987 4.727675 10.708899 2.917970 2.888972 7.592897 5.918200 11.656287 7.565161 11.602591 11.895447 11.582389 9.747867 1.800640 0.000000 10.725000 6.032478 8.239502 5.840509 2.120902 12.258129 10.024496 8.633704 7.837813 10.932170 10.600148 9.269623 10.611701 4.568525 3.413939 8.595741 6.402482 9.970768 11.664497 9.189217 11.577030 10.386980 1.105774 2.674545 12.142553 4.566733 4.828228 11.681376 3.942897 3.572102 8.243961 6.569756 12.677747 8.279602 12.640934 12.949765 12.517394 10.525327 1.787766 1.798513 0.000000 10.445822 6.134473 6.511939 4.798638 2.174620 10.585802 8.684412 7.314069 7.034429 9.244850 8.583867 7.204290 9.617967 3.750425 2.824961 8.153390 5.853819 9.381069 9.403642 6.776165 9.066679 7.789868 2.789140 1.121544 11.743993 4.418354 3.482881 10.649210 2.564135 3.715305 8.207952 5.056643 10.456846 5.804657 11.167793 11.098168 9.901231 7.760952 3.807559 2.672808 3.119146 0.000000 10.076508 5.613007 5.932608 4.081904 2.129016 10.171542 8.223523 6.795187 6.521278 8.793035 8.102369 6.659380 9.198724 2.854222 2.703890 7.707861 5.275235 8.970677 8.947690 6.203514 8.600414 7.274404 3.403512 1.103973 11.396269 3.365840 2.211974 10.255158 2.891413 3.757960 7.783706 4.352554 10.030522 5.159783 10.771369 10.691891 9.462420 7.250160 4.229059 3.819252 3.667127 1.798786 0.000000 11.187399 6.496432 7.527916 5.443676 2.120555 11.742288 9.705095 8.269130 7.811651 10.369599 9.751183 8.325045 10.570886 4.085548 3.414822 8.866760 6.446233 10.196525 10.626150 7.911536 10.290451 8.967475 2.672230 1.105115 12.560808 4.340692 3.758157 11.642621 3.720022 4.215860 8.772719 5.891682 11.700153 6.879383 12.291270 12.301284 11.140618 8.908673 3.663311 3.114968 2.422952 1.801517 1.782714 0.000000 2.131778 6.760091 6.552185 7.581033 11.015083 4.770198 4.258692 5.244847 5.151795 5.028741 6.428255 7.038334 2.886629 8.921850 9.616464 4.097694 6.491970 2.776386 7.459387 8.465191 8.779767 9.229082 11.667056 11.939601 1.108159 8.982422 9.595760 2.365136 9.647848 9.142437 4.534139 7.497783 7.372803 9.040840 3.931195 5.629208 9.597384 10.312446 11.158105 11.862881 12.675885 12.144518 11.661893 12.926704 0.000000 2.132059 6.758323 6.548133 7.581604 10.784407 4.762277 4.253414 5.240987 5.149712 5.022222 6.422326 7.033442 2.881239 8.924514 9.350994 4.096678 6.490353 2.774281 7.453031 8.460610 8.773834 9.223949 11.284789 11.720895 1.108210 9.123916 9.667555 2.356989 9.237260 8.807053 4.534482 7.496237 7.366007 9.037002 3.923585 5.621281 9.591251 10.307559 10.777538 11.320616 12.343316 11.783625 11.569597 12.740572 1.812915 0.000000 2.047691 6.842405 7.521994 8.105889 11.165829 6.211723 5.390787 6.153497 5.714846 6.355866 7.737987 8.195513 3.961507 9.335724 9.812844 4.422584 6.862728 3.326086 8.858890 9.627155 10.156128 10.503188 11.604884 12.241030 1.099420 9.323454 10.157711 3.651674 9.894387 9.159074 4.491632 8.209765 8.833238 10.098198 5.377060 7.103703 11.019029 11.577622 10.964663 11.768521 12.608152 12.442323 12.116965 13.192414 1.804378 1.804388 0.000000 0.2439181 0.1351965 0.0890921 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= 275 275 275 275 275 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 96732 LenC2= 15370 LenP2D= 47041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 2.75D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 278 278 278 280 280 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1104.75020405195 -1104.81269182223 -0.062487770287 -1104.66943445425 0.143257367984 -1104.85004698308 -0.180612528826 -1105.07484068315 -0.224793700070 -1105.15053809932 -0.075697416170 -1105.17835848339 -0.027820384071 -1105.18756619597 -0.009207712579 -1105.18838576640 -0.000819570429 -1105.18860593792 -0.000220171526 -1105.18862851554 -0.000022577616 -1105.18863200587 -0.000003490336 -1105.18858161785 0.000050388020 -1105.18858095942 0.000000658431 -1105.18858193913 -0.000000979705 -1105.18858220550 -0.000000266372 -1105.18858235289 -0.000000147392 -1105.18858235607 -0.000000003174 -1105.18858235670 -0.000000000634 -1105.18858235679 -0.000000000085 -1105.18858235680 -0.000000000020 -1105.18858236 21 1.101742148401e+03 -6.768159529017e+03 2.465516408177e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401403. IVT= 282068 IEndB= 282068 NGot= 2818572288 MDV= 1878006926 LenX= 1878006926 LenY= 1877920049 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.28917484e+00 -2.69978018e+00 5.61798030e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.030292085 -0.019657393 -0.000004342 0.017039946 0.033916955 -0.015756746 0.019340055 0.021186933 0.005844324 -0.013791682 -0.007757359 -0.000179461 0.007057482 0.006810903 -0.000638839 0.016792064 0.014950519 0.000793030 -0.009786435 -0.021007755 -0.001180496 -0.017511736 0.026421846 -0.001481957 0.036923476 -0.035777895 0.005292948 -0.044084786 -0.037593181 -0.001187328 -0.023960422 -0.013215989 -0.001472586 0.016503003 -0.010012332 -0.000008403 0.001170929 -0.002271421 0.000530511 -0.007664769 -0.000296570 0.003612982 -0.005470470 0.011465855 -0.001721888 0.012861195 0.011760789 -0.000352895 0.015072476 -0.002797236 0.008305889 -0.039397414 0.001529509 -0.000386659 -0.018416384 0.015548718 -0.000073582 -0.005259285 0.043056128 0.001290904 -0.022321500 -0.018395245 -0.000626571 0.027910335 0.014818691 0.000779758 -0.000479136 0.010360322 -0.004170831 0.007345926 0.013651791 0.005345883 -0.000111377 -0.020779926 -0.000589710 0.000775793 0.005892272 -0.002527213 0.007935071 0.001678449 0.004924711 -0.003708392 -0.005677250 -0.000589951 0.003316116 -0.016168335 0.000610702 -0.002982068 0.002986241 -0.003175092 0.005082900 -0.000448297 -0.001251399 -0.004463827 -0.003823790 0.002164483 -0.004379565 -0.006915332 -0.000307421 0.006193746 -0.001610708 -0.000114408 0.003136397 -0.004572285 -0.000059287 -0.003766940 0.004166722 -0.000025853 -0.006612762 0.001671612 -0.000106960 0.000181955 0.006363212 0.000033614 -0.004586872 0.000360441 -0.004266906 0.006211741 -0.013833567 -0.003164384 0.004907794 0.003147623 0.002070246 0.002630073 -0.015122409 0.002881018 -0.005022569 -0.000242304 0.003815345 0.005002073 0.002344669 -0.002875666 -0.007617579 0.003539956 -0.004235310 -0.007863962 0.003383271 0.004201379 0.005577301 -0.003036847 0.000034413 0.044084786 0.012659367 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1105.25320771999 -1105.25322839661 -0.000020676615 -1105.25322649726 0.000001899355 -1105.25322859342 -0.000002096160 -1105.25322865059 -0.000000057176 -1105.25322865342 -0.000000002824 -1105.25322865446 -0.000000001049 -1105.25322865452 -0.000000000058 -1105.25322865458 -0.000000000060 -1105.25322865452 0.000000000064 -1105.25322865 10 1.099845910597e+03 -6.734911267028e+03 2.449855015390e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401403. IVT= 282068 IEndB= 282068 NGot= 2818572288 MDV= 1878006926 LenX= 1878006926 LenY= 1877920049 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= 43365 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803420 -18.702139 -14.041837 -13.994624 -13.986578 -13.974191 -9.982481 -9.974992 -9.974518 -9.961214 -9.953402 -9.950320 -9.934167 -9.931169 -9.925640 -9.921804 -9.920082 -9.919567 -9.918863 -9.913167 -9.908335 -9.906604 -9.898592 -9.897619 -9.895618 -0.979998 -0.914304 -0.884009 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1.103592 1.128612 1.137160 1.141427 1.143299 1.157985 1.184814 1.190578 1.197366 1.222777 1.245314 1.254546 1.276322 1.287800 1.302328 1.316541 1.331959 1.352265 1.371685 1.411699 1.449635 1.471307 1.480390 1.517646 1.556347 1.752308 1.799998 22.256366 22.442929 22.503691 22.510456 22.523244 22.549836 22.564255 22.580907 22.601140 22.605880 22.631393 22.655046 22.659511 22.673743 22.711152 22.725653 22.761506 22.776459 22.800795 31.465215 31.538321 31.553864 31.589767 41.552035 41.602475 29.116213 29.117942 22.046243 22.044764 22.044158 22.050293 15.955069 15.955569 15.956203 15.958175 15.953425 15.953502 15.952756 15.952574 15.954616 15.953005 15.952850 15.955585 15.955681 15.953980 15.952165 15.958299 15.957825 15.958320 15.957981 2.539782 2.405513 1.791195 1.902990 1.805955 2.055404 1.538953 1.667079 1.689863 1.648500 1.667599 1.715972 1.552047 1.644377 1.419099 1.653949 1.562139 1.599619 1.500732 1.534188 1.372135 1.601756 1.545298 1.481098 1.483044 1.373660 1.641214 1.314928 1.407579 1.156564 1.380540 1.451168 1.296993 1.179961 1.449270 1.266352 1.153189 1.179515 1.327799 1.332554 1.410128 1.157132 1.418254 1.210550 1.443027 1.149533 1.551645 1.366276 1.511735 1.518980 1.411883 1.339000 1.488656 1.406461 2.128768 1.198239 1.502921 1.258150 1.393384 1.930706 1.641260 1.978903 1.939778 2.046051 1.664769 1.556569 1.585377 1.560351 1.753427 1.763156 1.440499 1.862788 1.965231 1.213789 1.238019 1.205205 1.150493 1.851554 1.344620 1.451802 1.374737 1.351146 1.300051 1.247991 1.426110 1.584290 1.996801 1.406121 1.471154 1.263199 1.312478 1.292523 1.176685 1.581405 1.560186 1.321263 1.311925 1.430260 1.227246 1.541215 1.470839 1.521116 1.571637 1.400811 1.097286 1.519676 1.282679 1.301165 1.616350 1.203749 1.696226 1.325464 1.765111 1.480779 1.436685 1.529210 1.552090 1.716776 1.362423 2.019221 1.540972 1.853376 1.542129 1.906429 1.539727 1.581972 1.623321 1.371634 1.507126 1.564566 1.398641 1.533304 1.755118 1.631667 1.891116 1.713445 1.900318 2.073008 1.756139 2.061702 2.096661 1.933518 2.269141 2.206409 2.297449 2.163017 1.921460 1.749316 1.935147 2.464013 2.074548 2.221674 2.245023 1.793761 2.177345 2.049491 2.213910 1.814080 1.952994 2.208241 2.309318 2.172196 2.063918 2.934658 1.916258 2.215625 2.000768 2.566527 1.869520 2.263536 2.471512 2.048430 2.910168 2.063564 2.304305 2.471080 2.845983 2.318286 2.759890 2.535383 2.976649 2.497764 2.307014 2.359722 2.280973 2.690368 2.549601 2.449242 2.544669 2.467211 2.740151 2.721812 2.740043 2.561574 2.503777 2.503327 2.929993 3.066532 2.797075 2.864679 2.855291 2.803161 2.837254 2.804171 2.610859 2.788297 2.893324 2.716556 2.812342 2.498537 2.710040 2.820694 2.714759 2.750903 2.730665 2.722586 2.834333 2.709989 2.832853 2.643942 2.720810 2.692894 2.664279 3.004541 2.766284 2.849020 2.797176 2.848753 2.694125 2.971741 3.107675 2.934055 2.936724 2.968934 2.973515 3.392066 3.311167 3.136725 3.161686 3.758435 4.009454 3.649752 5.143887 5.374862 57.413142 57.407436 57.390990 57.410661 57.393689 57.408740 57.402881 57.402428 57.414325 57.397062 57.398187 57.408325 57.385505 57.399154 57.403240 57.399472 57.394469 57.383436 57.382302 80.071432 80.072279 80.073729 80.067550 105.841294 105.843654 1.099845910597D+03 PT19816.800S Sat Sep 2 23:22:10 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.232160 -0.202005 0.081957 -0.392675 -0.037599 -0.713141 0.393593 -0.351399 0.345769 0.268477 0.251458 -0.090351 -0.621588 -0.413248 -0.349874 -0.569609 0.115648 0.327587 -0.365672 -0.328214 -0.297359 -0.234763 -0.638296 -0.656298 -0.564283 0.267970 0.221093 0.210869 0.165952 0.267747 0.257486 0.302561 0.191646 0.276128 0.314345 0.317543 0.233016 0.236391 0.235536 0.187757 0.227800 0.188893 0.243142 0.224816 0.224299 0.222891 0.256165 0.00000 -13.97419 -9.98248 -9.97499 -9.97452 -9.96121 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13234 0.85933 0.94714 0.90327 1.12573 1.01204 1.28916 0.30149 0.21468 0.46331 1.13250 0.85922 0.96831 0.86255 1.13680 1.19516 1.04875 0.32904 0.38697 0.38557 1.15960 0.83041 0.86300 0.79398 1.08618 0.96373 0.91679 0.26842 0.00223 0.29298 1.15919 0.83104 0.82615 0.73173 1.01075 0.97909 1.11604 0.18839 0.09048 0.43690 1.15937 0.83099 0.83072 0.72299 0.90536 0.89097 1.21851 0.07424 0.03445 0.41859 1.15901 0.83140 0.81169 0.76072 0.98309 0.99744 1.17911 0.21562 0.24275 0.50179 1.17425 0.81381 0.74341 0.45446 0.89791 0.90493 0.83188 -0.20288 -0.20266 0.18177 1.17435 0.81369 0.75627 0.44314 0.91097 0.86656 0.80046 0.05930 0.12596 0.18437 1.17437 0.81374 0.75070 0.50030 0.88856 0.91813 0.78838 -0.07816 -0.14114 0.18413 1.17439 0.81379 0.76150 0.37983 0.84849 0.92574 0.78696 -0.00244 -0.10208 0.15704 1.17425 0.81384 0.74463 0.46374 0.90980 0.89542 0.83367 -0.15539 -0.11472 0.18666 1.17436 0.81379 0.76468 0.39382 0.87511 0.91984 0.78930 0.14402 -0.03579 0.19584 1.17423 0.81400 0.73602 0.56950 0.91299 0.90671 0.83717 0.19868 0.11002 0.29223 1.17432 0.81422 0.73477 0.62531 0.80064 0.90733 0.92644 0.07002 0.18372 0.15998 1.17436 0.81420 0.73474 0.61641 0.81523 0.91552 0.89191 0.02906 0.18525 0.16021 1.17435 0.81388 0.75043 0.64301 0.92592 0.93166 0.76511 0.14997 0.17223 0.20697 1.17450 0.81390 0.78307 0.26401 0.87920 0.85685 0.76282 0.08310 0.09757 0.16543 1.17443 0.81389 0.77147 0.33609 0.95654 0.76554 0.81682 -0.09750 -0.02050 0.17055 1.17436 0.81404 0.74870 0.54424 0.91034 0.91903 0.78941 0.13595 0.07181 0.23627 1.17439 0.81399 0.75509 0.54426 0.93454 0.90264 0.77381 0.13987 0.08898 0.21221 1.17440 0.81412 0.75179 0.55334 0.91253 0.91477 0.78026 0.09096 0.06088 0.23280 1.17442 0.81412 0.75563 0.54727 0.89895 0.93483 0.76969 -0.02214 0.13673 0.21829 1.17431 0.81434 0.73478 0.68306 0.84665 0.91708 0.90641 0.13961 0.20742 0.19541 1.17430 0.81434 0.73435 0.68581 0.94497 0.80860 0.91913 0.23068 0.09839 0.20753 1.17434 0.81431 0.74819 0.68814 0.78242 0.89266 0.96186 0.10488 0.18572 0.18444 0.50888 0.24066 0.51739 0.27727 0.51997 0.27843 0.51116 0.31186 0.51356 0.22923 0.50119 0.18864 0.45788 0.16664 0.52021 0.29070 0.51347 0.23313 0.49572 0.17689 0.49466 0.17984 0.51586 0.25440 0.51520 0.25224 0.51342 0.25019 0.50932 0.30702 0.51350 0.26988 0.50822 0.30708 0.51563 0.26499 0.51349 0.26361 0.51152 0.26976 0.51156 0.27031 0.51224 0.23468 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.248510 -0.304871 -0.177329 -0.369756 -0.086193 -0.682624 0.403136 -0.135079 0.201000 0.256789 0.248111 -0.034972 -0.551549 -0.396743 -0.336888 -0.533531 0.119539 0.312673 -0.344143 -0.339771 -0.285835 -0.227788 -0.619073 -0.618111 -0.536969 0.250459 0.205339 0.201594 0.176984 0.257207 0.310163 0.375479 0.189090 0.253400 0.327386 0.325503 0.229741 0.232563 0.236386 0.183660 0.216618 0.184703 0.219382 0.222899 0.218720 0.218130 0.253084 0.00000 -3.51467548e+00 -4.75188523e-03 1.33039104e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.9334 -0.0121 3.3815 9.5520 -124.2222 -124.2091 -156.3608 24.9830 5.7871 0.6807 10.7085 10.7216 -21.4301 24.9830 5.7871 0.6807 -289.1783 53.3610 33.6702 -142.8261 20.5726 92.6374 -59.9764 44.6189 21.4696 -24.3305 -8664.7974 -4608.8601 -857.5402 -428.6984 382.9418 -301.2687 -517.9083 365.7705 -693.4442 -2217.5299 -1817.6198 -1071.4831 -163.4323 140.9091 -231.6264 0 -1105.2532287 3.322E-9 1.966E-5 7.9614973,7.971261,-15.9327582,18.5742529,4.3025716,0.5060661 C01 [X(C19H22N4O2)] -3.5146755 -0.0047519 1.330391 @ -0.000009147 0.000019465 0.000010235 0.000044559 -0.000010029 -0.000030238 -0.000043051 -0.000013913 -0.000004170 0.000062979 -0.000002097 -0.000058664 0.000000556 0.000006120 0.000045862 0.000010855 -0.000004281 -0.000018139 -0.000015979 -0.000037619 -0.000014376 0.000003581 0.000025635 0.000012257 0.000024990 0.000068313 0.000013386 -0.000005107 -0.000006882 0.000016734 -0.000030708 -0.000007458 0.000006499 0.000053110 0.000000486 -0.000020751 -0.000010452 0.000027917 0.000019608 0.000005338 -0.000012557 -0.000013197 0.000002761 0.000006203 -0.000008547 -0.000016734 -0.000022586 0.000009964 -0.000020481 -0.000039844 0.000015041 0.000024960 -0.000039958 -0.000012711 0.000000306 0.000001849 0.000004837 0.000005500 0.000003563 -0.000000134 0.000002008 0.000003706 0.000005796 -0.000008397 -0.000001595 0.000003180 -0.000012727 0.000008295 -0.000038062 0.000003989 -0.000009402 -0.000000418 0.000018307 0.000003914 -0.000006624 0.000001791 0.000000882 -0.000006389 0.000020156 0.000006118 0.000006681 -0.000017431 -0.000004576 -0.000013160 -0.000002622 -0.000001195 -0.000008728 0.000000125 0.000003170 0.000018893 -0.000000024 0.000001304 -0.000009411 -0.000099299 0.000023471 0.000059821 -0.000000150 0.000001071 0.000000741 -0.000003880 0.000000739 0.000002215 0.000009617 -0.000011720 0.000011849 -0.000000206 -0.000000030 0.000004221 -0.000002517 -0.000001340 0.000000081 0.000001568 0.000001207 0.000002895 0.000002848 -0.000000867 0.000001333 0.000001833 0.000001334 0.000002654 0.000003672 0.000003299 -0.000002743 0.000003104 0.000005076 -0.000002702 -0.000013918 -0.000002534 -0.000006548 0.000003617 0.000005148 -0.000003404 -0.000000735 0.000002677 0.000001491 -0.000001605 0.000000357 0.000003572 0.000003038 -0.000000837 -0.000000731 316.2288999999998 AuxInfo=1/0/N:23,24,25,21,22,19,20,14,15,13,16,18,11,7,9,12,10,8,17,6,4,3,5,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.1/rA:47OO1N2NNNC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s8;s6s7;s10;s3s11;s7;s4;s5s14;s9;s2s4s9;s1s13s16;s11;s12;s19;s20s21;s5;s5;s1;s14;s14;s13;s15;s15;s16;s4;s19;s20;s6;s6;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000150529 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H22N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.2288999999998 0 1 AuxInfo=1/0/N:23,24,25,21,22,19,20,14,15,13,16,18,11,7,9,12,10,8,17,6,4,3,5,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.1/rA:47OO1N2NNNC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s8;s6s7;s10;s3s11;s7;s4;s5s14;s9;s2s4s9;s1s13s16;s11;s12;s19;s20s21;s5;s5;s1;s14;s14;s13;s15;s15;s16;s4;s19;s20;s6;s6;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9705.inp" -scrdir="/scratch/" chk=000150529-Freq.chk nprocshared=8 mem=21GB #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 000150529 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000042 0.082208 0.022502 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.303734e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2079.9570948044 294 688 294 90 90 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2288999999998 AuxInfo=1/0/N:23,24,25,21,22,19,20,14,15,13,16,18,11,7,9,12,10,8,17,6,4,3,5,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.1/rA:47OO1N2NNNC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s8;s6s7;s10;s3s11;s7;s4;s5s14;s9;s2s4s9;s1s13s16;s11;s12;s19;s20s21;s5;s5;s1;s14;s14;s13;s15;s15;s16;s4;s19;s20;s6;s6;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.895507 0.000000 5.627672 4.286374 0.000000 6.058198 2.334543 2.664332 0.000000 9.189420 4.486436 6.178250 3.810029 0.000000 5.261580 7.391301 4.256898 6.676432 10.285733 0.000000 3.774225 4.938971 2.480055 4.420175 8.085246 2.452391 0.000000 4.256684 3.790049 1.372962 2.969856 6.660887 3.759670 1.456057 0.000000 3.677987 2.437173 2.443721 2.456705 5.990103 4.955174 2.503506 1.459595 0.000000 4.995721 6.232524 2.874191 5.330521 8.935511 1.382719 1.439614 2.484068 3.810581 0.000000 6.246663 6.548818 2.479938 5.143827 8.554592 2.444520 2.483563 2.830267 4.289838 1.438754 0.000000 6.456373 5.656529 1.370278 3.928118 7.201613 3.747793 2.822343 2.365699 3.699105 2.476007 1.450944 0.000000 2.484619 5.086016 3.773964 5.208590 8.789177 2.902859 1.436089 2.504497 2.866689 2.513481 3.813308 4.257019 0.000000 7.299212 2.848004 3.983294 1.466944 2.512063 8.113611 5.885967 4.433560 3.839028 6.753834 6.440775 5.118995 6.651453 0.000000 7.819783 3.321673 4.844884 2.505373 1.480110 8.861257 6.641267 5.235628 4.570535 7.526828 7.236311 5.942931 7.333335 1.551796 0.000000 2.375634 2.768438 3.704823 3.685115 6.921502 5.140209 2.837319 2.462953 1.390530 4.276546 5.115874 4.828473 2.451462 4.935292 5.536169 0.000000 4.823883 1.278945 3.011860 1.370856 4.573151 6.370975 3.946184 2.651174 1.524557 5.133524 5.323718 4.382043 4.385441 2.475774 3.223031 2.461119 0.000000 1.400370 4.195010 4.234815 4.913765 8.280578 4.298503 2.452984 2.862145 2.462186 3.780359 4.935963 5.063469 1.396524 6.253905 6.861776 1.428199 3.809407 0.000000 7.521510 7.947502 3.759505 6.396200 9.621726 2.924339 3.825984 4.263546 5.722899 2.532770 1.436621 2.482682 5.043943 7.599341 8.373974 6.538510 6.703966 6.265272 0.000000 7.858170 6.471838 2.408042 4.401954 7.138417 4.930893 4.259845 3.669355 4.850725 3.787951 2.487427 1.437529 5.694186 5.283675 6.069826 6.095648 5.204842 6.459660 2.832858 0.000000 8.712438 8.509459 4.223421 6.668495 9.551339 4.317721 4.948440 5.070117 6.489639 3.800305 2.466331 2.854250 6.267378 7.685147 8.438521 7.482561 7.233315 7.398951 1.394153 2.449675 0.000000 8.860656 7.850275 3.689544 5.793114 8.375689 5.159044 5.123934 4.828265 6.118551 4.295671 2.857843 2.463727 6.542440 6.629651 7.372521 7.289939 6.578230 7.482188 2.450693 1.392323 1.433991 0.000000 9.716297 5.120090 7.294491 4.935974 1.476099 11.235151 9.002258 7.634806 6.837826 9.925588 9.644689 8.352563 9.572510 3.788089 2.466888 7.591824 5.445030 8.945778 10.741615 8.365221 10.726282 9.594790 0.000000 10.227164 5.661376 6.471204 4.452722 1.475136 10.664179 8.640856 7.214900 6.805828 9.295886 8.693700 7.279377 9.525593 3.180144 2.467775 7.898233 5.494677 9.197374 9.593119 6.923126 9.309694 8.021431 2.445372 0.000000 1.463327 6.342532 6.537163 7.349348 10.584554 5.132572 4.326807 5.181823 4.907723 5.257781 6.645196 7.143600 2.891451 8.652693 9.187304 3.722850 6.182371 2.450417 7.759505 8.579228 9.058074 9.423992 11.118228 11.576040 0.000000 7.327522 2.634643 4.696516 2.112093 2.757490 8.673861 6.365776 4.952570 4.135514 7.346216 7.156346 5.894702 6.975188 1.104124 2.161724 5.037227 2.675114 6.413292 8.363934 6.148248 8.515887 7.498933 3.911131 3.637816 8.727613 0.000000 8.112659 3.878974 4.103622 2.092070 2.756017 8.341974 6.283427 4.840082 4.528071 6.962505 6.435503 5.030441 7.213031 1.105002 2.200688 5.740943 3.339111 6.981417 7.453262 4.909315 7.351838 6.174449 4.200798 2.890776 9.414151 1.792026 0.000000 2.748097 6.142010 4.677311 6.290469 9.869493 2.599722 2.205787 3.501680 3.960579 2.769583 4.198078 4.936182 1.094185 7.738862 8.408102 3.438999 5.477788 2.154648 5.223592 6.359212 6.549877 7.039039 10.633702 10.589602 2.557229 8.064566 8.276851 0.000000 7.912718 3.891027 4.522376 2.705156 2.167657 8.456948 6.387916 5.038787 4.615255 7.138065 6.754419 5.478489 7.184249 2.192528 1.120280 5.664249 3.519780 6.873959 7.810545 5.525898 7.820863 6.762860 2.966091 2.661920 9.203043 3.086768 2.595231 8.221290 0.000000 7.226007 2.733757 5.130920 2.757460 2.112553 8.882035 6.568534 5.236439 4.329935 7.603911 7.517351 6.339461 7.057713 2.152925 1.104044 5.061832 2.979062 6.412949 8.749308 6.684127 8.971697 8.021675 2.536358 3.389547 8.622278 2.430202 3.081845 8.122302 1.792853 0.000000 2.572416 2.350784 4.578998 3.950406 6.745820 6.212573 3.932201 3.449759 2.138444 5.371408 6.180915 5.792712 3.439711 4.971785 5.457777 1.094884 2.589120 2.191737 7.610119 6.987005 8.512606 8.236811 7.276067 7.873157 4.033536 4.884627 5.897238 4.336660 5.748737 4.815246 0.000000 6.184211 3.226166 1.759431 1.048853 4.484278 5.959333 3.891065 2.459668 2.513983 4.583074 4.214584 2.925582 4.913007 2.227518 3.205402 3.889604 2.045823 4.907207 5.406742 3.356644 5.625870 4.748672 5.669918 4.858737 7.352490 3.010885 2.423003 5.948159 3.091360 3.609734 4.410112 0.000000 7.713951 8.729963 4.676663 7.339301 10.644703 2.641356 4.231144 4.961316 6.405894 2.804558 2.209811 3.487822 5.241116 8.597053 9.361641 7.052312 7.521491 6.566770 1.097295 3.929582 2.140799 3.433670 11.732348 10.658408 7.744566 9.331446 8.500147 5.189780 8.796474 9.675192 8.144151 6.382452 0.000000 8.223654 6.133954 2.596572 3.892270 6.242607 5.878390 4.856938 3.967182 4.898349 4.644288 3.465196 2.170576 6.255925 4.526448 5.298002 6.241236 4.921115 6.828914 3.927234 1.094635 3.454541 2.175564 7.515539 5.921546 9.090835 5.425192 4.012993 7.037787 4.783908 6.032354 7.015092 2.909471 5.024120 0.000000 4.676545 7.487159 4.867427 7.083340 10.718289 1.014299 2.673480 4.113595 5.095776 2.099461 3.374789 4.572074 2.579517 8.545621 9.266664 5.001569 6.588474 3.932633 3.938380 5.838464 5.331948 6.150257 11.599483 11.213189 4.329014 9.027523 8.879053 1.928643 8.920047 9.173581 6.017084 6.478433 3.594444 6.735518 0.000000 6.256582 8.293458 4.855164 7.403395 10.954953 1.014838 3.377949 4.576081 5.858468 2.094357 2.652661 4.088542 3.917601 8.806607 9.558458 6.129879 7.221730 5.313339 2.589588 5.061116 3.940451 5.009492 11.939979 11.226436 6.043779 9.418307 8.940415 3.556146 9.092303 9.655232 7.209128 6.604911 1.960117 6.092607 1.734618 0.000000 9.667472 9.603993 5.318249 7.739752 10.514684 4.981100 5.933199 6.145732 7.574353 4.691458 3.458451 3.949329 7.197244 8.713963 9.446444 8.537993 8.327450 8.385208 2.162354 3.436349 1.095117 2.194190 11.689841 10.188064 9.919787 9.553978 8.326273 7.378106 8.796402 10.011340 9.579314 6.693743 2.458742 4.356917 5.978382 4.413291 0.000000 9.902453 8.562177 4.568446 6.383758 8.575935 6.231083 6.190329 5.794504 7.011911 5.391066 3.953179 3.457425 7.616162 7.028682 7.722662 8.241203 7.312155 8.515094 3.437036 2.161806 2.193046 1.095398 9.811985 8.036343 10.502673 7.917187 6.431076 8.132020 7.091005 8.478344 9.147117 5.369241 4.325194 2.516827 7.228997 6.024233 2.519105 0.000000 9.143599 4.608453 7.388353 4.934802 2.119163 11.169734 8.853250 7.531546 6.561974 9.897737 9.775053 8.552272 9.266408 3.918674 2.686355 7.138185 5.167798 8.502412 10.962895 8.741966 11.082196 10.032493 1.103898 3.396552 10.562022 3.844127 4.566567 10.317821 3.351775 2.297821 6.686026 5.792127 11.912316 7.968898 11.442067 11.940451 12.087763 10.353551 0.000000 9.909902 5.600880 7.412838 5.300447 2.181435 11.224110 9.088308 7.777327 7.079674 9.945848 9.640977 8.391019 9.680469 4.332583 2.834790 7.840259 5.813829 9.122905 10.685075 8.376507 10.650049 9.546747 1.120629 2.793970 11.261697 4.673988 4.727675 10.708899 2.917970 2.888972 7.592896 5.918200 11.656287 7.565162 11.602591 11.895447 11.582388 9.747868 1.800640 0.000000 10.724999 6.032478 8.239501 5.840509 2.120902 12.258129 10.024495 8.633704 7.837813 10.932170 10.600149 9.269623 10.611701 4.568525 3.413938 8.595741 6.402482 9.970768 11.664498 9.189218 11.577030 10.386981 1.105774 2.674545 12.142552 4.566734 4.828229 11.681375 3.942897 3.572102 8.243960 6.569756 12.677747 8.279602 12.640934 12.949765 12.517394 10.525328 1.787765 1.798512 0.000000 10.445821 6.134472 6.511939 4.798638 2.174619 10.585802 8.684412 7.314070 7.034429 9.244850 8.583868 7.204290 9.617967 3.750424 2.824960 8.153389 5.853818 9.381069 9.403642 6.776166 9.066679 7.789869 2.789140 1.121544 11.743993 4.418354 3.482881 10.649210 2.564134 3.715305 8.207951 5.056643 10.456846 5.804657 11.167793 11.098169 9.901231 7.760952 3.807558 2.672807 3.119145 0.000000 10.076508 5.613007 5.932608 4.081904 2.129016 10.171542 8.223522 6.795188 6.521278 8.793035 8.102370 6.659380 9.198725 2.854222 2.703890 7.707862 5.275235 8.970677 8.947691 6.203515 8.600414 7.274405 3.403513 1.103973 11.396269 3.365841 2.211975 10.255158 2.891413 3.757960 7.783706 4.352554 10.030523 5.159783 10.771369 10.691891 9.462419 7.250160 4.229059 3.819252 3.667127 1.798785 0.000000 11.187399 6.496432 7.527917 5.443676 2.120554 11.742289 9.705095 8.269131 7.811651 10.369599 9.751184 8.325045 10.570887 4.085548 3.414822 8.866760 6.446233 10.196525 10.626151 7.911536 10.290451 8.967476 2.672230 1.105116 12.560809 4.340692 3.758157 11.642621 3.720022 4.215860 8.772719 5.891682 11.700154 6.879383 12.291270 12.301285 11.140618 8.908673 3.663310 3.114967 2.422952 1.801516 1.782714 0.000000 2.131778 6.760091 6.552185 7.581033 11.015084 4.770199 4.258692 5.244847 5.151795 5.028741 6.428256 7.038335 2.886629 8.921851 9.616464 4.097695 6.491971 2.776386 7.459387 8.465192 8.779767 9.229082 11.667056 11.939601 1.108159 8.982422 9.595760 2.365137 9.647849 9.142437 4.534139 7.497783 7.372803 9.040840 3.931195 5.629209 9.597385 10.312446 11.158104 11.862881 12.675885 12.144518 11.661894 12.926704 0.000000 2.132059 6.758323 6.548133 7.581604 10.784408 4.762278 4.253415 5.240987 5.149713 5.022222 6.422327 7.033443 2.881239 8.924514 9.350995 4.096679 6.490353 2.774281 7.453032 8.460610 8.773834 9.223949 11.284789 11.720895 1.108210 9.123916 9.667555 2.356989 9.237261 8.807053 4.534483 7.496238 7.366007 9.037003 3.923585 5.621281 9.591251 10.307559 10.777538 11.320616 12.343316 11.783625 11.569597 12.740572 1.812915 0.000000 2.047691 6.842405 7.521994 8.105889 11.165829 6.211723 5.390787 6.153497 5.714846 6.355866 7.737987 8.195513 3.961506 9.335724 9.812844 4.422584 6.862728 3.326086 8.858890 9.627155 10.156128 10.503188 11.604884 12.241029 1.099420 9.323453 10.157711 3.651675 9.894387 9.159073 4.491633 8.209765 8.833238 10.098199 5.377061 7.103703 11.019030 11.577622 10.964662 11.768520 12.608152 12.442323 12.116965 13.192414 1.804378 1.804389 0.000000 C19H22N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2288999999998 AuxInfo=1/0/N:23,24,25,21,22,19,20,14,15,13,16,18,11,7,9,12,10,8,17,6,4,3,5,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.1/rA:47OO1N2NNNC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s8;s6s7;s10;s3s11;s7;s4;s5s14;s9;s2s4s9;s1s13s16;s11;s12;s19;s20s21;s5;s5;s1;s14;s14;s13;s15;s15;s16;s4;s19;s20;s6;s6;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2439181 0.1351965 0.0890921 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= 18915 NPrTT= 96732 LenC2= 15370 LenP2D= 47041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 2.75D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 279 280 280 280 280 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1104.86599846185 -1104.88426246785 -0.018264005992 -1104.70502541815 0.179237049692 -1105.05440869164 -0.349383273482 -1105.11076449629 -0.056355804653 -1105.22261069869 -0.111846202398 -1105.24940361329 -0.026792914603 -1105.25027094717 -0.000867333882 -1105.25255736861 -0.002286421441 -1105.25315758664 -0.000600218028 -1105.25322666499 -0.000069078350 -1105.25323961949 -0.000012954501 -1105.25326540494 -0.000025785444 -1105.25326479486 0.000000610072 -1105.25326608907 -0.000001294202 -1105.25326621302 -0.000000123959 -1105.25326630456 -0.000000091538 -1105.25326631480 -0.000000010233 -1105.25326631510 -0.000000000305 -1105.25326631514 -0.000000000040 -1105.25326631514 0.000000000002 -1105.25326632 21 1.099845534826e+03 -6.734910170395e+03 2.449854274449e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=953401891. IVT= 282556 IEndB= 282556 NGot= 2818572288 MDV= 1878006438 LenX= 1878006438 LenY= 1877919561 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= 43365 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=953133259. 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 1.21D+03 1.96D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 4.57D+02 4.03D+00. 141 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 1.64D+00 1.19D-01. 141 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 9.12D-04 2.95D-03. 93 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 1.19D-07 2.98D-05. 14 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 1.90D-11 3.81D-07. 2 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 5.28D-15 8.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 673 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.055 2.403 375.848 -17.858 -0.949 124.858 624.568 -13.379 806.587 -64.123 2.356 202.797 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4265.100S Sat Sep 2 23:31:19 2017 -18.80342 -18.70214 -14.04186 -13.99463 -13.98658 -13.97419 -9.98250 -9.97499 -9.97452 -9.96122 -9.95341 -9.95033 -9.93418 -9.93118 -9.92565 -9.92181 -9.92009 -9.91958 -9.91888 -9.91318 -9.90835 -9.90661 -9.89860 -9.89761 -9.89562 -0.98000 -0.91431 -0.88402 -0.86183 -0.82218 -0.80751 -0.78796 -0.76929 -0.72551 -0.70320 -0.69512 -0.67322 -0.65719 -0.65104 -0.62240 -0.60282 -0.58826 -0.58463 -0.55884 -0.55214 -0.52539 -0.51305 -0.51050 -0.49698 -0.48371 -0.47361 -0.45988 -0.44741 -0.44354 -0.42405 -0.41811 -0.41417 -0.41170 -0.40381 -0.40049 -0.39429 -0.39245 -0.39080 -0.37964 -0.37487 -0.36219 -0.35377 -0.35224 -0.33853 -0.33846 -0.33055 -0.32774 -0.32693 -0.32554 -0.31547 -0.31212 -0.30995 -0.30687 -0.29771 -0.29177 -0.27868 -0.26367 -0.24165 -0.23455 -0.21718 -0.21698 -0.18730 -0.17959 -0.17906 -0.14467 -0.10183 -0.05388 -0.05281 -0.01500 0.00986 0.01849 0.03799 0.04010 0.05489 0.08291 0.08589 0.09569 0.09962 0.10137 0.11683 0.11843 0.12114 0.12542 0.13396 0.13847 0.14142 0.14499 0.15291 0.15658 0.15755 0.16190 0.16328 0.16653 0.17698 0.18146 0.18320 0.19496 0.19609 0.19813 0.19879 0.20302 0.20750 0.21236 0.21880 0.22185 0.22488 0.22800 0.23312 0.23455 0.24321 0.24525 0.24851 0.25131 0.25936 0.27126 0.27242 0.27620 0.27808 0.28004 0.28236 0.29372 0.29537 0.29870 0.30579 0.31214 0.32042 0.32124 0.32544 0.33030 0.33458 0.34075 0.35226 0.35470 0.35693 0.36312 0.36446 0.37032 0.37071 0.37325 0.37727 0.38523 0.38599 0.38780 0.39219 0.39918 0.40560 0.40755 0.41012 0.41442 0.41969 0.42174 0.43621 0.44750 0.45161 0.45828 0.46340 0.47156 0.47671 0.48883 0.49529 0.50017 0.50354 0.51841 0.52199 0.54700 0.55902 0.56804 0.57223 0.59040 0.59625 0.60062 0.60887 0.61648 0.62000 0.63445 0.64610 0.66794 0.67140 0.68149 0.69880 0.70367 0.73541 0.74151 0.75096 0.77660 0.78140 0.80013 0.80973 0.81935 0.82832 0.84358 0.85153 0.86744 0.87415 0.88731 0.89027 0.91881 0.92347 0.93038 0.94373 0.95535 0.95774 0.96372 0.97264 0.98592 1.00123 1.02057 1.02409 1.02763 1.03814 1.04072 1.06035 1.07429 1.08434 1.09197 1.09496 1.09967 1.10360 1.12856 1.13715 1.14140 1.14326 1.15796 1.18475 1.19056 1.19732 1.22274 1.24531 1.25455 1.27631 1.28775 1.30232 1.31651 1.33191 1.35225 1.37168 1.41165 1.44961 1.47130 1.48039 1.51762 1.55634 1.75232 1.80000 22.25636 22.44292 22.50369 22.51044 22.52325 22.54983 22.56425 22.58091 22.60113 22.60588 22.63139 22.65504 22.65952 22.67373 22.71114 22.72564 22.76149 22.77644 22.80079 31.46519 31.53832 31.55387 31.58976 41.55203 41.60248 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.248522 -0.304830 -0.177204 -0.369644 -0.086176 -0.682418 0.403435 -0.135711 0.201065 0.256366 0.248352 -0.034946 -0.551709 -0.396771 -0.336699 -0.533435 0.119433 0.312740 -0.344139 -0.339822 -0.285826 -0.227793 -0.619051 -0.618121 -0.536957 0.250476 0.205336 0.201618 0.176933 0.257173 0.310164 0.375465 0.189088 0.253411 0.327388 0.325503 0.229736 0.232556 0.236381 0.183642 0.216611 0.184692 0.219367 0.222908 0.218714 0.218131 0.253086 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N N N C C C C C C C C C C C C C C C C C C C -0.248522 -0.304830 -0.177204 0.005821 -0.086176 -0.029527 0.403435 -0.135711 0.201065 0.256366 0.248352 -0.034946 -0.350091 0.059041 0.097408 -0.223271 0.119433 0.312740 -0.155051 -0.086411 -0.056090 0.004763 0.017582 0.008847 0.152974 0.00000 -3.35154781e+00 1.45757519e+00 8.74705585e-01 3.22054869e+02 2.40319749e+00 3.75847659e+02 -1.78580008e+01 -9.49039874e-01 1.24857639e+02 -4.2429 -3.2176 -0.0005 0.0003 0.0004 3.5956 19.2040 23.4375 28.5689 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8774 23.0973 28.5162 37.7102 66.1842 79.2383 85.9358 94.6579 119.8242 126.0239 150.5317 163.8222 178.7509 195.5632 214.5120 219.3336 238.8932 249.8824 265.1322 283.6879 291.4669 334.9997 337.4144 339.4430 353.6591 360.1396 384.8972 398.6212 412.3311 423.5990 445.7831 465.7869 486.9993 509.6703 523.7186 544.5443 549.5028 587.5951 597.6314 602.5140 662.1190 666.5502 705.9928 714.9892 744.8988 752.5705 768.0522 789.6275 794.0358 826.2824 835.2145 837.5761 860.4436 868.0524 902.2060 934.6542 945.7431 946.3603 960.6071 987.6750 1005.5846 1018.2517 1023.8218 1033.2814 1046.3130 1065.8275 1077.4951 1091.6448 1109.0420 1111.7370 1125.0619 1131.9934 1138.8284 1157.9476 1173.7479 1192.5206 1210.1982 1217.5435 1255.3587 1262.3854 1263.2949 1273.5167 1278.9345 1301.4781 1313.2000 1323.4521 1346.1132 1367.6329 1386.4259 1409.9328 1417.2683 1425.5318 1438.3905 1440.2589 1447.7822 1451.3976 1458.2624 1460.5445 1466.7321 1467.4394 1473.4286 1475.1178 1481.6748 1485.5806 1491.2581 1530.4882 1551.2738 1558.7547 1567.4765 1590.2664 1618.9053 1635.3417 1652.7124 2836.4956 2844.5035 2862.9692 2953.2545 3008.6365 3014.7768 3019.8991 3039.7672 3050.9310 3061.5266 3074.1814 3079.6375 3082.4604 3109.3501 3128.5295 3136.1536 3144.7918 3152.8136 3159.4053 3168.2546 3581.6011 3713.7502 2.8731 3.8731 4.1119 4.1952 5.4033 3.7042 2.7940 4.1180 3.5732 3.6064 3.5537 2.8197 2.7136 4.1232 1.0970 1.6888 2.5617 1.3233 2.6096 3.8005 4.7840 5.0929 2.9654 1.4828 2.5650 5.4901 4.4296 2.9389 2.6793 1.5319 2.8768 4.3124 4.7994 4.2440 3.9868 5.9644 3.9287 6.2174 2.9411 5.1475 5.2590 5.2799 3.3026 4.1834 3.8663 1.5078 3.7495 2.2489 1.7965 4.2593 2.5788 3.6164 2.1480 5.1440 5.3713 1.1188 3.6056 1.3781 1.4550 1.3331 4.1388 2.9855 2.3718 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1.3564 1.1467 1.1181 0.9617 1.6539 1.3184 2.6664 1.7838 2.8343 2.1140 1.6580 2.3328 1.2449 4.9382 1.3584 2.3692 1.4604 5.8551 5.7997 1.3489 1.8412 1.5949 2.6640 2.7389 1.4651 3.6286 1.3471 1.3322 1.3366 1.4360 1.3508 1.4039 1.3831 5.1776 8.7526 9.6263 3.0926 9.1604 5.6115 9.5671 7.4799 2.1071 5.0156 5.0678 5.1412 5.3107 5.6517 5.7425 5.7520 6.0089 5.9763 6.0187 6.1296 6.1473 6.1693 6.1912 6.3349 6.3007 6.3452 6.4064 6.4187 6.5082 7.8999 8.9592 1.1767 1.2838 3.0550 0.0175 1.8204 4.3477 0.1102 0.9675 5.6222 3.7864 3.6645 1.3718 1.0259 9.6529 1.0232 1.0505 2.5273 0.0017 5.4129 0.2002 13.1161 1.1132 6.9086 7.1477 9.7287 7.0442 8.5269 8.4469 9.2774 118.4143 56.9384 3.8003 5.3050 12.3380 8.9096 5.7020 0.4180 13.4002 49.3539 5.2124 9.1993 3.6277 2.0336 1.1001 2.7009 78.6563 23.2858 20.9007 12.5045 5.8865 15.3571 4.9611 0.0407 1.2676 8.3634 69.6466 10.6534 21.0642 14.3702 1.1281 81.1448 13.9605 6.7445 24.9804 62.9924 15.4968 15.4778 12.0953 15.1266 0.1281 37.0875 16.0424 3.8574 20.6513 7.4390 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