Gaussian 09 GINC-KIMIK2035 CBGUSER 000128651 EM64L-G09RevD.01 2-Jul-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 324.2095999999998 0 1 AuxInfo=1/0/N:25,24,21,20,23,19,11,15,18,22,17,12,16,10,14,13,9,6,8,5,7,4,3,2,1/CRV:2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,19.2,21.2,23.1,24.1/rA:47OO1O1NNNN2N2NCCC3C3C3CC3C3C3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s10;s5s11;s1s2s10;s3s4;s6;s7s14;s7s15;s8s12;s6;s16;s17;s5s8;s9s19;s20s21;s1;s10;s11;s11;s4;s15;s15;s5;s18;s19;s19;s6;s20;s21;s22;s23;s23;s24;s25;s25;s25;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3162.inp" -scrdir="/scratch/" chk=000128651.chk nprocshared=4 mem=7GB #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 000128651 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 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 14 15 15 15 16 17 18 19 19 19 20 20 21 21 22 23 23 24 25 25 25 13 25 13 14 10 14 29 12 22 32 15 19 36 16 17 18 22 23 46 47 11 13 26 12 27 28 18 16 17 30 31 20 21 33 23 34 35 24 37 24 38 39 40 41 42 43 44 45 1.3626 1.4313 1.2268 1.2282 1.4414 1.3879 1.0162 1.3664 1.3672 1.0114 1.4636 1.4542 1.0202 1.3518 1.3519 1.3725 1.3146 1.4588 1.0193 1.0193 1.5358 1.5232 1.0981 1.5142 1.0974 1.0978 1.375 1.4856 1.4924 1.0977 1.098 1.3856 1.3857 1.0803 1.5257 1.0975 1.0974 1.3905 1.0847 1.3904 1.0848 1.0807 1.0958 1.0961 1.086 1.0932 1.094 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 10 10 14 12 12 22 15 15 19 16 18 23 23 46 4 4 4 11 11 13 10 10 10 12 12 27 5 5 11 1 1 2 3 3 4 6 6 6 17 17 30 7 7 14 7 7 15 8 8 12 6 6 6 23 23 34 16 16 24 17 17 24 5 5 8 9 9 9 19 19 40 20 20 21 1 1 1 43 43 44 1 4 4 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 25 14 29 29 22 32 32 19 36 36 17 22 46 47 47 11 13 26 13 26 26 12 27 28 27 28 28 11 18 18 2 10 10 4 16 16 17 30 31 30 31 31 14 20 20 15 21 21 12 33 33 23 34 35 34 35 35 24 37 37 24 38 38 8 39 39 19 40 41 40 41 41 21 42 42 43 44 45 44 45 45 115.7237 122.5389 118.3951 119.0659 107.4534 126.449 126.0976 110.6953 109.5541 109.5033 116.3756 104.7537 109.3499 109.7041 106.2602 111.3856 112.3665 106.9104 112.1456 108.0557 105.5704 114.002 109.7436 109.691 109.0262 107.6816 106.403 122.7594 104.8303 132.4102 125.1997 112.1508 122.644 124.768 119.2503 115.9721 112.349 110.3685 109.8188 109.2522 108.443 106.4158 115.7336 124.0335 120.2329 116.5983 124.0401 119.3616 111.1699 120.7051 128.122 110.1644 110.2455 109.8534 109.595 109.1945 107.7444 117.912 122.4157 119.6723 117.9011 121.8609 120.238 111.7927 122.0934 126.1139 110.1695 108.8823 109.175 110.3898 110.4716 107.696 119.7377 120.1385 120.1238 108.1076 110.2716 110.2061 108.7345 108.7077 110.7448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 13 13 13 14 14 14 29 29 29 10 10 29 29 22 22 32 32 12 12 32 32 19 19 19 36 36 36 15 15 15 36 36 36 17 17 16 16 22 22 18 18 46 46 46 47 47 47 4 4 4 13 13 13 26 26 26 4 4 11 11 26 26 10 10 27 27 28 28 5 5 11 11 3 3 4 4 6 6 30 30 31 31 7 7 14 14 7 7 15 15 6 6 6 34 34 34 35 35 35 16 16 37 37 17 17 38 38 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 13 13 25 25 25 10 10 10 10 10 10 14 14 14 14 12 12 12 12 22 22 22 22 15 15 15 15 15 15 19 19 19 19 19 19 16 16 17 17 18 18 22 22 23 23 23 23 23 23 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 18 18 18 18 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 2 10 43 44 45 11 13 26 11 13 26 3 16 3 16 11 18 11 18 8 39 8 39 17 30 31 17 30 31 23 34 35 23 34 35 14 20 15 21 12 33 5 39 19 40 41 19 40 41 12 27 28 12 27 28 12 27 28 1 2 1 2 1 2 5 18 5 18 5 18 8 33 8 33 7 20 7 20 7 21 7 21 7 21 24 37 24 37 24 38 24 38 9 40 41 9 40 41 9 40 41 21 42 21 42 20 42 20 42 0.0128 179.1798 179.863 61.1118 -61.4558 88.1504 -145.0578 -29.6868 -91.9395 34.8524 150.2234 0.0063 -178.8497 -179.9033 1.2407 -179.9929 -0.006 -0.0591 179.9278 -0.0169 179.9778 -179.951 0.0438 179.5703 57.3671 -59.6487 -59.5717 178.2251 61.2092 -178.4537 60.4661 -58.1242 60.6582 -60.422 -179.0123 -179.9965 -0.0051 179.9449 -0.0047 -0.036 -179.4489 0.032 -179.9625 -177.003 61.8047 -55.5221 -60.8361 177.9716 60.6447 64.0924 -173.2949 -56.7365 -62.8201 59.7927 176.351 -178.7638 -56.151 60.4074 175.452 -5.3564 -58.1649 121.0267 59.2726 -121.5357 122.2266 -57.7562 -0.7777 179.2395 -115.8304 64.1867 0.0261 179.3845 -179.9888 -0.6304 -178.9307 1.0775 -0.0078 -179.9996 90.0496 -89.9983 -147.1165 32.8356 -31.5202 148.4319 0.0071 -179.982 179.9982 0.009 0.0118 -179.9 -179.9365 0.1517 179.2498 -60.4624 58.544 -59.282 61.0059 -179.9878 58.524 178.8119 -62.1818 0.0005 179.9717 179.99 -0.0388 -0.0093 -179.9805 179.904 -0.0672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 282 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= 15512 LenP2D= 47027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.06D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00156 0.00222 0.00278 0.00383 0.00499 0.00540 0.00780 0.00879 0.00956 0.01220 0.01323 0.01567 0.01835 0.01984 0.02052 0.02198 0.02202 0.02225 0.02237 0.02247 0.02277 0.02334 0.02372 0.02415 0.02502 0.02674 0.02850 0.03877 0.04358 0.04429 0.04467 0.04535 0.04585 0.04879 0.05030 0.05510 0.05548 0.05642 0.05686 0.06182 0.06552 0.07005 0.09078 0.09119 0.09390 0.10126 0.10259 0.10752 0.11852 0.12617 0.12752 0.13076 0.14384 0.14661 0.15294 0.15792 0.15948 0.15993 0.15995 0.16003 0.16019 0.16040 0.16065 0.16128 0.16244 0.18582 0.19195 0.21031 0.21577 0.21910 0.22024 0.22190 0.22333 0.22772 0.23041 0.23433 0.23762 0.24335 0.24661 0.25049 0.25197 0.25320 0.25509 0.26510 0.26634 0.27442 0.28386 0.29823 0.32165 0.33012 0.33379 0.33789 0.33898 0.33946 0.33999 0.34027 0.34054 0.34102 0.34141 0.34175 0.34361 0.34371 0.34441 0.35249 0.35356 0.35444 0.35501 0.35915 0.36033 0.36295 0.36839 0.37820 0.39538 0.39883 0.43926 0.44035 0.44410 0.44466 0.44652 0.45046 0.45363 0.45790 0.47101 0.47316 0.48068 0.48539 0.49624 0.51498 0.52136 0.54142 0.55645 0.61575 0.88034 0.92548 RFO step: Lambda=-3.80997835D-08. 1 2 3 0.00184787 0.00000122 0.00000000 0.00000086 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 2.64415 2.81102 2.36092 2.41130 2.75447 2.59531 1.94475 2.66075 2.62927 1.92766 2.78940 2.79762 1.94730 2.58564 2.57895 2.65757 2.54604 2.78628 1.93233 1.93493 2.97152 2.88691 2.09860 2.83402 2.08916 2.08410 2.64475 2.85383 2.87817 2.09666 2.10663 2.66757 2.68294 2.05564 2.91518 2.10684 2.09653 2.66956 2.06621 2.66870 2.06609 2.05502 2.09452 2.10750 2.06962 2.07648 2.08311 2.08437 2.01038 2.11330 2.11593 2.05256 1.88550 2.17214 2.22554 2.00644 1.93960 1.94111 2.06910 1.83713 2.00970 1.99757 1.96040 1.97138 1.89252 1.89335 1.97545 1.84327 1.88401 2.00732 1.87646 1.84490 1.93646 1.91824 1.87388 2.14081 1.82340 2.31898 2.14662 1.93739 2.19915 2.15563 2.13890 1.98865 1.96143 1.87845 2.00000 1.88904 1.88091 1.84800 2.03850 2.15167 2.09301 2.03088 2.12492 2.12722 1.93939 2.11306 2.23073 1.93177 1.98886 1.88039 1.88992 1.90501 1.86551 2.05886 2.07582 2.14851 2.07964 2.06360 2.13994 1.93936 2.15396 2.18986 1.92567 1.88118 2.00251 1.90089 1.88557 1.86518 2.08217 2.10049 2.10052 1.82858 1.91752 1.92731 1.93789 1.94851 1.90325 0.08292 -3.05088 -3.12407 1.07632 -1.02369 1.28602 -2.79306 -0.75118 -1.91371 0.29040 2.33228 -0.01693 3.12322 -3.10243 0.03772 -3.13894 0.00061 0.00374 -3.13988 -0.00032 -3.13671 3.14014 0.00374 2.92329 0.84510 -1.20505 -1.13574 3.06926 1.01911 -3.06819 1.08009 -0.98660 0.99160 -1.14330 3.07320 -3.13977 0.00666 3.11516 -0.00694 0.00053 -3.13752 -0.00012 3.13614 2.78929 0.71570 -1.35947 -1.18293 3.02666 0.95148 1.18055 -2.93630 -0.93884 -0.97853 1.18782 -3.09791 -3.03601 -0.86967 1.12779 -3.06735 0.08232 -0.86561 2.28406 1.16797 -1.96555 1.45664 -1.68226 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0.00003 0.00005 0.00011 0.00001 -0.00012 0.00003 0.00002 -0.00005 0.00006 -0.00006 0.00001 0.00006 -0.00007 0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00004 -0.00001 0.00006 -0.00005 0.00002 0.00002 -0.00006 -0.00003 0.00006 0.00000 -0.00004 -0.00003 0.00007 0.00002 0.00013 -0.00015 0.00000 -0.00002 0.00002 -0.00013 -0.00004 0.00007 -0.00001 0.00005 0.00005 0.00001 0.00005 -0.00006 -0.00002 0.00001 0.00000 0.00002 0.00002 -0.00002 0.00005 -0.00001 -0.00069 -0.00071 -0.00068 -0.00137 -0.00144 -0.00144 -0.00076 -0.00083 -0.00083 0.00017 0.00033 -0.00041 -0.00026 0.00041 -0.00007 0.00078 0.00030 0.00015 0.00005 -0.00024 -0.00033 0.00016 0.00018 0.00019 0.00011 0.00013 0.00014 0.00157 0.00159 0.00162 0.00170 0.00171 0.00175 0.00013 0.00012 -0.00033 -0.00002 0.00011 0.00028 -0.00016 -0.00006 0.00217 0.00228 0.00219 0.00117 0.00128 0.00119 -0.00009 -0.00006 -0.00006 -0.00004 -0.00001 -0.00001 0.00006 0.00009 0.00009 -0.00027 -0.00034 -0.00022 -0.00029 -0.00035 -0.00042 -0.00042 0.00021 -0.00032 0.00031 -0.00049 0.00014 -0.00003 -0.00021 -0.00057 -0.00075 -0.00009 -0.00008 -0.00024 -0.00023 0.00029 -0.00002 0.00024 -0.00008 0.00023 -0.00008 -0.00010 -0.00010 -0.00011 -0.00011 -0.00010 -0.00005 0.00023 0.00029 0.00039 0.00027 0.00035 0.00040 0.00028 0.00036 0.00042 0.00029 0.00038 -0.00002 -0.00005 -0.00002 -0.00005 0.00012 0.00014 0.00006 0.00009 2.64409 2.81103 2.36094 2.41133 2.75447 2.59529 1.94475 2.66070 2.62930 1.92766 2.78948 2.79761 1.94729 2.58559 2.57897 2.65755 2.54602 2.78638 1.93241 1.93501 2.97167 2.88683 2.09860 2.83400 2.08914 2.08408 2.64476 2.85381 2.87818 2.09665 2.10662 2.66760 2.68288 2.05564 2.91516 2.10680 2.09654 2.66952 2.06621 2.66875 2.06608 2.05502 2.09452 2.10747 2.06962 2.07647 2.08311 2.08437 2.01037 2.11339 2.11587 2.05256 1.88550 2.17225 2.22543 2.00643 1.93949 1.94114 2.06912 1.83714 2.00946 1.99730 1.96011 1.97150 1.89246 1.89346 1.97536 1.84321 1.88399 2.00724 1.87636 1.84487 1.93658 1.91828 1.87393 2.14092 1.82341 2.31886 2.14665 1.93741 2.19909 2.15569 2.13884 1.98866 1.96149 1.87838 2.00003 1.88903 1.88087 1.84801 2.03849 2.15169 2.09299 2.03087 2.12488 2.12726 1.93938 2.11312 2.23068 1.93178 1.98888 1.88033 1.88989 1.90507 1.86551 2.05882 2.07579 2.14858 2.07966 2.06373 2.13979 1.93935 2.15394 2.18988 1.92555 1.88115 2.00258 1.90088 1.88563 1.86524 2.08218 2.10054 2.10047 1.82855 1.91753 1.92731 1.93791 1.94852 1.90322 0.08298 -3.05089 -3.12477 1.07561 -1.02438 1.28465 -2.79450 -0.75262 -1.91447 0.28957 2.33145 -0.01676 3.12354 -3.10285 0.03746 -3.13854 0.00054 0.00452 -3.13958 -0.00017 -3.13666 3.13990 0.00341 2.92345 0.84528 -1.20486 -1.13563 3.06939 1.01925 -3.06662 1.08168 -0.98497 0.99330 -1.14159 3.07494 -3.13965 0.00678 3.11483 -0.00695 0.00065 -3.13724 -0.00028 3.13608 2.79146 0.71798 -1.35728 -1.18176 3.02794 0.95268 1.18045 -2.93636 -0.93890 -0.97857 1.18780 -3.09792 -3.03595 -0.86958 1.12788 -3.06762 0.08198 -0.86582 2.28377 1.16763 -1.96596 1.45623 -1.68205 -0.67804 2.46687 -2.74801 0.39690 -0.00074 3.13684 3.13797 -0.00764 3.12783 -0.01842 -0.01249 3.12444 2.73596 -0.42547 -1.47529 1.64646 0.51590 -2.64552 -0.00269 3.13717 -3.13930 0.00055 0.00319 -3.14117 -3.11750 0.02132 3.12216 -1.09962 0.92032 -0.96932 1.09209 3.11203 1.05549 3.11690 -1.14634 -0.00125 -3.14071 -3.14103 0.00270 0.00100 3.14046 -3.13770 0.00176 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.006307 0.001848 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.285944e-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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 14 15 15 15 16 17 18 19 19 19 20 20 21 21 22 23 23 24 25 25 25 13 25 13 14 10 14 29 12 22 32 15 19 36 16 17 18 22 23 46 47 11 13 26 12 27 28 18 16 17 30 31 20 21 33 23 34 35 24 37 24 38 39 40 41 42 43 44 45 1.3992 1.4875 1.2493 1.276 1.4576 1.3734 1.0291 1.408 1.3914 1.0201 1.4761 1.4804 1.0305 1.3683 1.3647 1.4063 1.3473 1.4744 1.0225 1.0239 1.5725 1.5277 1.1105 1.4997 1.1055 1.1029 1.3995 1.5102 1.5231 1.1095 1.1148 1.4116 1.4197 1.0878 1.5426 1.1149 1.1094 1.4127 1.0934 1.4122 1.0933 1.0875 1.1084 1.1152 1.0952 1.0988 1.1023 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 10 10 14 12 12 22 15 15 19 16 18 23 23 46 4 4 4 11 11 13 10 10 10 12 12 27 5 5 11 1 1 2 3 3 4 6 6 6 17 17 30 7 7 14 7 7 15 8 8 12 6 6 6 23 23 34 16 16 24 17 17 24 5 5 8 9 9 9 19 19 40 20 20 21 1 1 1 43 43 44 1 4 4 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 25 14 29 29 22 32 32 19 36 36 17 22 46 47 47 11 13 26 13 26 26 12 27 28 27 28 28 11 18 18 2 10 10 4 16 16 17 30 31 30 31 31 14 20 20 15 21 21 12 33 33 23 34 35 34 35 35 24 37 37 24 38 38 8 39 39 19 40 41 40 41 41 21 42 42 43 44 45 44 45 45 115.1863 121.0829 121.2339 117.6032 108.0314 124.4542 127.5143 114.9604 111.1307 111.2172 118.5507 105.26 115.1475 114.4525 112.3228 112.9517 108.4336 108.4812 113.1848 105.6114 107.9461 115.0109 107.5134 105.7048 110.9507 109.9072 107.3653 122.6591 104.4729 132.8679 122.992 111.0045 126.0018 123.5085 122.55 113.9415 112.3817 107.6271 114.5915 108.2338 107.768 105.8825 116.7973 123.2814 119.9208 116.3611 121.7487 121.8805 111.1188 121.0694 127.8115 110.6821 113.9534 107.7385 108.2844 109.1488 106.8859 117.9638 118.9357 123.1004 119.1546 118.2357 122.6095 111.1169 123.4127 125.4697 110.3329 107.7838 114.7356 108.9129 108.0353 106.867 119.2996 120.3493 120.351 104.7697 109.866 110.4266 111.0329 111.6411 109.048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 13 13 13 14 14 14 29 29 29 10 10 29 29 22 22 32 32 12 12 32 32 19 19 19 36 36 36 15 15 15 36 36 36 17 17 16 16 22 22 18 18 46 46 46 47 47 47 4 4 4 13 13 13 26 26 26 4 4 11 11 26 26 10 10 27 27 28 28 5 5 11 11 3 3 4 4 6 6 30 30 31 31 7 7 14 14 7 7 15 15 6 6 6 34 34 34 35 35 35 16 16 37 37 17 17 38 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 13 13 25 25 25 10 10 10 10 10 10 14 14 14 14 12 12 12 12 22 22 22 22 15 15 15 15 15 15 19 19 19 19 19 19 16 16 17 17 18 18 22 22 23 23 23 23 23 23 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 18 18 18 18 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 2 10 43 44 45 11 13 26 11 13 26 3 16 3 16 11 18 11 18 8 39 8 39 17 30 31 17 30 31 23 34 35 23 34 35 14 20 15 21 12 33 5 39 19 40 41 19 40 41 12 27 28 12 27 28 12 27 28 1 2 1 2 1 2 5 18 5 18 5 18 8 33 8 33 7 20 7 20 7 21 7 21 7 21 24 37 24 37 24 38 24 38 9 40 41 9 40 41 9 40 41 21 42 21 42 20 42 20 4.7512 -174.8026 -178.9962 61.6688 -58.6534 73.6835 -160.0304 -43.0395 -109.6474 16.6386 133.6295 -0.9703 178.9471 -177.7564 2.161 -179.8482 0.0351 0.2145 -179.9021 -0.0181 -179.7205 179.9166 0.2142 167.4922 48.4207 -69.0443 -65.0729 175.8556 58.3907 -175.7946 61.8846 -56.5278 56.8143 -65.5065 176.0811 -179.8957 0.3815 178.4858 -0.3974 0.0305 -179.7668 -0.0071 179.6878 159.8147 41.0067 -77.8921 -67.7771 173.4149 54.516 67.6403 -168.2374 -53.7914 -56.0656 68.0568 -177.4973 -173.9508 -49.8285 64.6175 -175.7461 4.7165 -49.5956 130.867 66.9198 -112.6176 83.4595 -96.3864 -38.8304 141.3237 -157.4216 22.7325 -0.0408 179.7395 179.8252 -0.3945 179.2163 -1.051 -0.7019 179.0307 156.7423 -24.3761 -84.5419 94.3397 29.5457 -151.5727 -0.1483 179.7524 -179.8628 0.0379 0.1886 -179.973 -178.633 1.2054 178.8641 -63.0188 52.7104 -55.5608 62.5564 178.2856 60.4514 178.5686 -65.7022 -0.0705 -179.9465 -179.9667 0.1572 0.0506 179.9267 -179.7804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.2095999999998 AuxInfo=1/0/N:25,24,21,20,23,19,11,15,18,22,17,12,16,10,14,13,9,6,8,5,7,4,3,2,1/CRV:2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,19.2,21.2,23.1,24.1/rA:47OO1O1NNNN2N2NCCC3C3C3CC3C3C3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s10;s5s11;s1s2s10;s3s4;s6;s7s14;s7s15;s8s12;s6;s16;s17;s5s8;s9s19;s20s21;s1;s10;s11;s11;s4;s15;s15;s5;s18;s19;s19;s6;s20;s21;s22;s23;s23;s24;s25;s25;s25;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.299706 0.000000 5.066681 4.799454 0.000000 3.661739 2.752086 2.319186 0.000000 3.900690 4.340168 5.882617 4.331524 0.000000 8.474886 6.600054 6.572971 5.429104 7.423843 0.000000 6.172048 4.561524 3.519058 2.680543 6.208665 3.215805 0.000000 5.373168 4.820981 6.252796 4.493004 2.220789 5.695977 5.386509 0.000000 10.946093 9.036686 10.097828 8.600119 9.237601 3.725217 6.817377 7.112333 0.000000 2.396249 2.416850 2.870977 1.441443 3.645951 6.708301 4.116832 4.510622 9.641727 0.000000 2.926675 3.499228 3.508392 2.459865 2.529647 7.089084 4.878091 3.756726 9.793351 1.535805 0.000000 3.588030 3.683635 4.576563 3.043169 1.366383 6.490039 4.944603 2.266583 8.761014 2.558044 1.514246 0.000000 1.362580 1.226765 4.227117 2.463539 3.781566 7.161577 4.844455 4.738377 9.766963 1.523235 2.538241 3.090619 0.000000 4.789768 4.028587 1.228155 1.387883 5.402527 5.474579 2.403854 5.458643 8.957919 2.481142 3.295049 4.051245 3.703349 0.000000 7.979152 5.991768 5.930951 4.869733 7.631398 1.463551 2.421108 6.217220 4.847249 6.226650 6.905637 6.571101 6.622171 4.822509 0.000000 6.050308 4.850090 2.344895 2.437055 6.333091 4.397207 1.351832 5.884003 8.054609 3.797792 4.551519 4.981491 4.831549 1.485628 3.653497 0.000000 7.476978 5.727195 4.637538 4.032224 7.337450 2.455706 1.351906 6.223973 6.145433 5.466975 6.179240 6.121732 6.132767 3.639583 1.492443 2.297584 0.000000 4.608124 4.028537 4.880999 3.185893 2.172444 5.299330 4.313656 1.372456 7.423952 3.298734 2.644275 1.375033 3.812399 4.105839 5.576806 4.638487 5.311616 0.000000 9.232930 7.236906 7.896817 6.526736 8.097152 1.454173 4.481417 6.208024 2.447589 7.716526 8.095349 7.332681 7.950521 6.749797 2.400176 5.745150 3.740051 6.082483 0.000000 7.244092 6.169326 2.786299 3.710427 7.524809 4.966091 2.417400 7.062856 8.682761 4.964266 5.635452 6.164022 6.090343 2.489932 4.220879 1.385558 2.728614 5.829333 6.367982 0.000000 8.525373 6.911942 4.951980 4.956962 8.425965 3.276404 2.417663 7.361645 6.856474 6.390169 7.074177 7.158865 7.213152 4.213928 2.485072 2.728864 1.385699 6.402598 4.543439 2.405156 0.000000 4.981655 4.945992 6.714527 4.999002 1.367211 6.973183 6.380667 1.314585 8.303293 4.624259 3.658240 2.203834 4.681607 6.065426 7.403703 6.740001 7.341572 2.128546 7.465353 7.942597 8.482543 0.000000 10.015606 8.175615 8.767883 7.408497 8.296117 2.443779 5.556874 6.204913 1.458781 8.509600 8.637319 7.686913 8.799967 7.663826 3.752679 6.733329 4.899130 6.342242 1.525720 7.325854 5.597615 7.470013 0.000000 8.411419 7.092235 4.173413 4.814704 8.499491 4.491166 2.795188 7.728236 8.131723 6.165878 6.827722 7.166587 7.183605 3.750391 3.749751 2.378484 2.378327 6.617734 5.841215 1.390540 1.390377 8.744406 6.811195 0.000000 1.431315 2.706220 6.387651 4.828007 4.669181 9.201970 7.128977 6.067985 11.371699 3.719576 4.258409 4.636275 2.366062 6.021844 8.684414 7.173333 8.366080 5.537533 9.786973 8.409871 9.493760 5.574146 10.587673 9.502924 0.000000 2.604697 3.078644 2.517752 2.050462 4.503647 7.479343 4.618720 5.550271 10.584423 1.098096 2.147073 3.478767 2.103335 2.573671 6.874304 4.021368 5.955135 4.315900 8.560077 4.989907 6.715386 5.595638 9.417074 6.290412 3.956872 0.000000 2.623868 3.905049 4.223624 3.396673 2.613796 8.159395 5.930009 4.365129 10.757550 2.168342 1.097410 2.140260 2.782985 4.206169 7.965046 5.550788 7.246987 3.471289 9.124452 6.587710 8.131618 3.938005 9.642532 7.829814 3.910467 2.450299 0.000000 3.909912 4.408781 3.040102 2.694294 3.186578 7.102378 4.831785 4.162568 9.970920 2.167934 1.097764 2.123156 3.481268 3.068547 6.966131 4.287934 6.078870 2.983406 8.232210 5.178584 6.801032 4.205784 8.722639 6.399171 5.289691 2.477335 1.757779 0.000000 3.968436 2.499372 3.203939 1.016172 4.338836 4.666369 2.268752 4.094102 7.700982 2.122143 3.017357 3.132455 2.643537 2.080659 4.133018 2.571488 3.552703 2.918968 5.654742 3.952467 4.681245 4.758548 6.570036 4.829570 4.935266 2.927311 3.982269 3.392707 0.000000 8.880960 6.828683 6.693190 5.795584 8.715640 2.113091 3.269412 7.292296 4.966274 7.168386 7.933043 7.651879 7.520298 5.643356 1.097667 4.375318 2.124283 6.672791 2.639499 4.707882 2.617150 8.481132 4.050011 3.975023 9.534070 7.746952 8.985440 7.981128 5.092417 0.000000 7.314794 5.199989 5.955347 4.552346 7.223497 2.106500 2.525483 5.905193 4.996369 5.807357 6.593610 6.232040 5.970133 4.774896 1.098023 3.848580 2.114215 5.304977 2.649289 4.675261 3.321710 7.011624 4.069341 4.451972 7.888629 6.505979 7.601919 6.823346 3.695472 1.758339 0.000000 3.748182 4.688652 6.323935 4.918452 1.011350 8.406123 7.027984 3.187571 10.212192 3.979297 2.824305 2.128806 3.985031 5.984377 8.553934 7.052361 8.210692 3.157524 9.080044 8.223733 9.281084 2.126359 9.295747 9.276725 4.423049 4.678691 2.488181 3.515080 5.044866 9.630569 8.110337 0.000000 5.104644 4.165537 4.421790 2.817512 3.229905 4.339158 3.357994 2.136574 6.802210 3.398491 3.074952 2.211770 4.089186 3.519247 4.600183 3.770906 4.280933 1.080331 5.258130 4.929316 5.347693 3.153239 5.613476 5.614373 6.089200 4.367532 4.073868 3.202683 2.435362 5.697052 4.446217 4.191679 0.000000 8.679313 6.611947 7.936366 6.311652 7.714785 2.103225 4.560157 5.889562 2.691117 7.398505 7.841974 7.035622 7.431571 6.736632 2.659477 5.893246 4.050659 5.835953 1.097466 6.700768 5.071611 7.071630 2.157628 6.337614 9.101126 8.285927 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6.731616 7.547475 2.188694 9.463876 7.891775 8.625236 0.000000 11.476346 9.328004 9.719322 8.674630 10.942002 2.486896 6.180451 9.919388 1.474438 10.022308 10.759709 10.373738 10.139393 8.612059 3.839124 7.288711 4.958803 9.716945 1.542647 7.450769 5.082364 10.659400 0.000000 8.486015 7.100155 4.313893 4.838172 8.423845 4.287737 2.826784 7.955459 7.844743 6.205979 6.839454 7.218663 7.189023 3.811837 3.855310 2.420427 2.442043 6.898112 5.713850 1.412669 1.412216 8.776370 6.440098 0.000000 1.487528 2.730681 6.552788 4.859593 4.020704 9.867054 7.069167 6.083696 12.673806 3.784888 4.330671 4.583921 2.437642 6.115920 8.461171 7.213751 8.277881 5.805700 10.448661 8.531910 9.484507 5.103650 11.957214 9.594222 0.000000 2.713676 3.121085 2.619002 2.093833 4.299472 8.259261 4.649726 5.697144 11.779703 1.110533 2.155410 3.486971 2.147695 2.650594 6.872162 4.082238 5.997457 4.563952 9.313947 5.100208 6.784152 5.528776 10.698437 6.399607 4.067996 0.000000 2.639268 4.080547 3.936536 3.435434 2.759051 9.440821 6.026349 4.403349 12.902206 2.177409 1.105533 2.157999 2.874038 4.096108 8.157411 5.519666 7.369311 3.446413 10.488634 6.514652 8.196069 4.053767 11.819891 7.818485 4.046722 2.378720 0.000000 3.909641 4.490150 2.588973 2.682484 3.419627 8.343149 4.900050 4.177812 11.958640 2.151224 1.102861 2.142833 3.491593 2.851372 7.167931 4.185364 6.180512 2.856437 9.535939 5.007647 6.819363 4.384229 10.761067 6.311539 5.377550 2.450680 1.779412 0.000000 3.929366 2.409743 3.229395 1.029119 4.290781 5.473385 2.210686 4.751585 8.908322 2.177003 3.242036 3.496312 2.559902 2.062768 4.085571 2.507528 3.501192 3.844576 6.458352 3.915982 4.637532 4.944056 7.858130 4.799407 4.899899 2.941698 4.168976 3.543560 0.000000 7.885805 5.692879 6.423410 5.159894 8.152605 2.098022 2.914127 7.866423 4.993471 6.463173 7.534200 7.518358 6.513510 5.246214 1.109502 4.145453 2.146673 7.329335 2.640790 4.766512 3.101755 8.325483 4.064594 4.332607 8.396935 6.994058 8.501404 7.647735 4.335511 0.000000 7.165566 5.084482 6.064935 4.526806 6.835617 2.188863 2.541786 6.276164 5.313883 5.779138 6.583532 6.274077 5.831420 4.818706 1.114783 3.892014 2.144465 5.897480 2.904070 4.758442 3.414639 6.813784 4.320222 4.557181 7.732397 6.537615 7.601513 6.750938 3.618434 1.775022 0.000000 2.584345 3.787176 5.981506 4.497952 1.020076 9.473500 6.708933 3.241582 12.471849 3.500695 2.826015 2.155962 3.072644 5.621751 8.254318 6.732662 7.926208 3.205503 10.241925 7.968918 9.038536 2.169098 11.593706 9.054057 3.229275 4.254318 2.694210 3.829989 4.667894 8.610614 7.405667 0.000000 5.481866 5.309968 4.365289 3.719989 3.284623 7.139143 4.676135 2.177162 10.465560 3.970626 3.095997 2.238013 4.816063 3.969874 6.292750 4.486060 5.606708 1.087799 8.254243 5.293703 6.302822 3.220710 9.291430 6.161884 6.670104 4.825503 3.997856 2.913851 3.923649 7.091680 5.692370 4.244479 0.000000 9.720932 7.543142 8.804784 7.338347 9.225321 2.185151 5.197684 8.370478 2.675736 8.555418 9.319535 8.837975 8.446466 7.585477 2.841982 6.496545 4.298187 8.289484 1.114890 7.060705 5.019117 8.939152 2.168389 6.406912 10.067077 9.326384 10.331159 9.504804 6.407403 3.038574 2.814813 9.804263 8.065692 0.000000 10.018565 7.761562 8.692193 7.443391 10.012908 2.103181 5.100866 9.419199 2.726128 8.733856 9.709594 9.494741 8.683434 7.524977 2.703293 6.317611 4.035936 9.111256 1.109437 6.713667 4.528524 9.948408 2.175640 5.921264 10.386773 9.332288 10.703151 9.831472 6.570735 2.374413 3.230626 10.520031 8.838470 1.786726 0.000000 9.411586 7.475325 7.269956 6.350798 8.659110 1.030468 3.887078 7.588282 4.063469 7.722358 8.301208 7.934260 8.070918 6.198482 2.082635 4.906153 2.767494 7.225326 2.087526 5.131406 3.037882 8.439385 2.690612 4.321045 10.116977 8.425304 9.389774 8.205843 5.642501 2.972752 2.504596 9.387121 6.702946 2.543030 2.977743 0.000000 7.514267 6.688905 2.574693 4.065101 7.627163 6.180636 3.414248 7.503734 9.886393 5.125413 5.579908 6.292687 6.406450 2.716814 5.407295 2.163723 3.886722 6.219551 7.612528 1.093391 3.450587 8.222710 8.498402 2.208659 8.801525 5.060794 6.410234 4.847220 4.501830 5.831560 5.811627 8.177522 5.511446 8.149394 7.793321 6.168601 0.000000 9.518189 7.729906 6.178866 6.017733 9.330056 2.523749 3.399984 8.627306 5.732434 7.473417 8.213661 8.315447 8.137040 5.366508 2.761306 3.857501 2.163283 7.843256 3.820940 3.447606 1.093329 9.463559 4.334482 2.203155 10.415666 7.854902 9.258182 7.882867 5.606559 3.231383 3.747517 9.987717 7.178179 4.695791 4.064480 2.697817 4.389656 0.000000 5.006042 5.377550 7.544847 5.941328 2.187425 9.362874 7.418677 2.167537 11.926573 5.455287 4.682334 3.306466 5.102219 6.980712 8.424337 7.715976 8.373912 3.247105 9.971228 8.906179 9.505219 1.087471 11.151276 9.743410 5.357666 6.424383 4.911738 5.426354 5.809641 8.972486 7.427981 2.613233 4.239352 9.346607 10.459020 9.076505 9.276595 10.298834 0.000000 11.615723 9.562565 9.787157 8.781892 10.775336 2.753086 6.339893 9.548018 2.097792 10.117263 10.702652 10.205659 10.301464 8.704337 4.155278 7.401273 5.162555 9.418321 2.171790 7.540575 5.253364 10.378561 1.108374 6.548262 12.154940 10.853448 11.781879 10.666984 7.994457 4.633048 4.498599 11.495705 8.943984 2.503401 3.086901 2.522767 8.561244 4.541506 10.854884 0.000000 11.854085 9.727432 9.654938 8.847670 11.440152 2.659909 6.233955 10.459198 2.189481 10.248670 11.020830 10.757750 10.483712 8.623256 4.041631 7.213129 4.915882 10.124838 2.165367 7.178504 4.746182 11.243477 1.115239 6.031536 12.414913 10.837727 12.087409 10.931512 8.107068 4.216677 4.755533 12.097654 9.617942 3.081667 2.525695 2.924161 8.183732 3.839362 11.813582 1.785936 0.000000 9.472187 8.160491 5.004255 5.831293 9.385344 4.946607 3.921972 8.851452 8.270528 7.151182 7.715950 8.135624 8.203347 4.706403 4.749282 3.422090 3.440233 7.774808 6.333431 2.181410 2.181020 9.727844 6.853790 1.095197 10.615296 7.265380 8.665490 7.092830 5.862948 5.198212 5.530115 10.031561 6.966104 7.122241 6.542694 4.930379 2.563316 2.554935 10.710234 6.939057 6.296760 0.000000 2.062415 3.795146 7.188660 5.697480 4.327008 10.916127 8.041921 6.515978 13.740378 4.473720 4.753315 5.018583 3.317655 6.896181 9.515937 8.092000 9.283939 6.296235 11.517419 9.373072 10.460075 5.425824 13.018142 10.496719 1.098826 4.642666 4.229614 5.786697 5.847842 9.479502 8.777164 3.387542 7.211122 11.120615 11.475828 11.131166 9.558313 11.415259 5.583529 13.187002 13.481282 11.495914 0.000000 2.131274 2.758736 6.711593 5.045914 4.983931 9.844480 7.098143 6.958681 12.579544 4.106583 4.962202 5.387440 2.733470 6.250118 8.409292 7.273702 8.258941 6.591060 10.373739 8.569751 9.453895 6.063415 11.906490 9.589440 1.102334 4.220032 4.738486 5.936833 5.037681 8.204074 7.764309 4.266527 7.373189 10.044086 10.195641 10.201820 8.861239 10.359605 6.350093 12.202858 12.323935 10.601702 1.814393 0.000000 2.138835 2.667832 6.978624 5.039571 3.786112 9.497016 7.007486 5.663292 12.111788 4.159107 4.639536 4.551084 2.720425 6.379126 8.148766 7.334558 8.136702 5.606563 9.974615 8.708317 9.422116 4.631349 11.467791 9.673515 1.103000 4.681009 4.528112 5.724052 4.883500 8.115562 7.321622 3.070967 6.523720 9.493213 9.955448 9.720312 9.089016 10.297575 4.740138 11.633057 12.009518 10.729916 1.821533 1.795933 0.000000 13.238981 11.051464 11.811536 10.656502 12.618483 4.574939 8.243390 11.507193 1.022547 11.955830 12.676074 12.179443 11.945197 10.681042 5.849369 9.390029 7.059380 11.476127 3.382403 9.570588 7.193509 12.210097 2.121544 8.536535 13.586881 12.675028 13.723790 12.738643 9.789477 5.958757 6.180958 13.256705 11.104200 3.529476 3.730162 4.695918 10.614003 6.397089 12.574483 2.355310 2.670774 8.887395 14.643763 13.526929 12.999936 0.000000 12.504601 10.235394 11.232390 10.016649 12.286587 4.151840 7.633774 11.461675 1.023920 11.300498 12.199861 11.849485 11.201654 10.081439 5.196317 8.817353 6.478661 11.325505 2.804853 9.066873 6.710368 12.042525 2.114765 8.085828 12.780132 11.940207 13.209863 12.316585 9.128758 5.003772 5.620735 12.829650 11.023358 3.106159 2.630651 4.638819 10.128343 5.970880 12.439661 2.990055 2.528159 8.505766 13.861823 12.598119 12.248782 1.699815 0.000000 0.2773909 0.0920360 0.0837781 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= 282 282 282 283 283 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 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= 14818 LenP2D= 44834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.11D-03 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= 277 277 277 277 277 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1175.08977230552 -1174.97797858984 0.111793715681 -1175.40679447875 -0.428815888907 -1175.34182989201 0.064964586744 -1175.51399978914 -0.172169897129 -1175.55114926617 -0.037149477034 -1175.55205979467 -0.000910528503 -1175.55234628791 -0.000286493233 -1175.55241516943 -0.000068881528 -1175.55252471537 -0.000109545932 -1175.55252782099 -0.000003105626 -1175.55252656567 0.000001255322 -1175.55252943563 -0.000002869966 -1175.55252962719 -0.000000191552 -1175.55252963436 -0.000000007177 -1175.55252963477 -0.000000000406 -1175.55252963481 -0.000000000037 -1175.55252963485 -0.000000000038 -1175.55252963 18 1.171837236151e+03 -7.071817267801e+03 2.560809002617e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.04146703e-01 -5.17272576e-02 8.17865507e-02 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 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010455673 -0.009843412 -0.022115711 -0.016295261 0.013624270 0.031492766 0.041916572 -0.042301608 -0.028717842 -0.007555798 -0.004014312 0.003362165 0.023116605 0.008912937 -0.000695537 -0.008568347 -0.011976952 -0.008170660 -0.004553883 0.004563397 0.001692460 -0.027692358 0.015680853 0.000033942 -0.003921959 0.013190762 0.007181507 0.009853218 -0.012184397 -0.004059299 0.002448549 0.015815127 -0.012514841 0.007951522 -0.041795113 0.005920720 -0.015587800 -0.009631475 -0.025374914 -0.014849328 0.037304717 0.022066516 0.004052477 0.001224635 0.008647543 0.014918917 0.013978009 0.006586242 -0.004739832 0.021587121 0.014060909 -0.027662915 -0.018496159 0.001703507 -0.002251508 0.010336482 -0.007045552 -0.001127968 -0.015689980 -0.008872804 -0.009517037 -0.011450051 -0.006451529 0.021007736 0.035821072 -0.003638571 -0.000778777 -0.002900276 -0.000839369 -0.010616328 -0.013399604 -0.006768155 0.013720131 0.010298321 0.017869865 0.004152534 -0.006664105 -0.005027231 0.005853543 -0.001408378 0.001139310 -0.001834539 -0.007740857 -0.000434365 -0.008508954 0.001730020 0.004982204 -0.007278210 0.000581048 -0.000507895 0.008062490 0.000716012 0.010809563 0.006485517 -0.000801006 -0.000099216 -0.003624462 -0.003555376 -0.000138298 0.002606027 0.008761336 0.010808667 -0.005353030 -0.004171514 0.003008923 0.007123225 0.001105114 -0.007781616 0.008175799 -0.000891831 -0.001130280 -0.005306666 0.003323541 0.001825113 0.000506183 0.005366526 -0.000640056 0.006721313 0.001572050 -0.002337202 0.000208561 -0.013186376 -0.010466378 -0.002866197 -0.005173142 -0.002539234 0.004292158 -0.002270547 -0.004687119 -0.003266393 -0.000078507 0.006579567 -0.004053107 0.004967145 0.004276238 0.000935735 0.012529521 -0.002911768 -0.006753827 -0.003365038 0.009917714 0.042301608 0.012533431 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1175.58447783353 -1175.58449971134 -0.000021877806 -1175.58449962976 0.000000081578 -1175.58449986435 -0.000000234589 -1175.58449990408 -0.000000039731 -1175.58449991726 -0.000000013175 -1175.58449991773 -0.000000000479 -1175.58449991776 -0.000000000028 -1175.58449991778 -0.000000000019 -1175.58449992 9 1.170094171130e+03 -6.950727014398e+03 2.501408654734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.831505 -18.783953 -18.733414 -14.050155 -14.023247 -14.009056 -13.985722 -13.978932 -13.972340 -10.049523 -10.000018 -9.970671 -9.970602 -9.952709 -9.952545 -9.946520 -9.936748 -9.929706 -9.927631 -9.920602 -9.919783 -9.919489 -9.917978 -9.915921 -9.905722 -1.031384 -0.954811 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0.204919 0.214568 0.217317 0.217551 0.221439 0.224830 0.232356 0.234097 0.239542 0.246570 0.252608 0.257339 0.260590 0.266487 0.276032 0.282364 0.285071 0.291465 0.294955 0.299039 0.306839 0.312623 0.316408 0.322196 0.324357 0.328100 0.334072 0.335956 0.342795 0.346160 0.354026 0.359320 0.362939 0.364459 0.369142 0.379667 0.380768 0.387091 0.389080 0.395203 0.406974 0.411978 0.422158 0.434111 0.443578 0.445744 0.451946 0.457713 0.463384 0.468011 0.472227 0.480016 0.490940 0.497192 0.506023 0.511126 0.516085 0.529836 0.536301 0.548161 0.558759 0.575467 0.581974 0.588697 0.590148 0.594173 0.599533 0.607193 0.618921 0.630181 0.634463 0.655418 0.664008 0.679138 0.705335 0.714485 0.719645 0.734542 0.752469 0.762691 0.778772 0.788069 0.792052 0.796031 0.799555 0.808946 0.823175 0.835697 0.838164 0.846501 0.867781 0.872871 0.880781 0.901550 0.926107 0.931780 0.939332 0.942541 0.949017 0.956855 0.959110 0.968764 0.979754 0.984981 0.995836 1.017150 1.033676 1.041199 1.043493 1.053934 1.060492 1.078228 1.083873 1.102492 1.112022 1.124958 1.131390 1.138407 1.155801 1.166684 1.179163 1.215858 1.221758 1.230233 1.244190 1.266776 1.309708 1.337632 1.359735 1.369653 1.389356 1.422101 1.457485 1.485040 1.557893 1.576271 1.654608 1.714704 1.719374 22.329391 22.370047 22.468959 22.474155 22.481326 22.489037 22.510803 22.542343 22.596611 22.606437 22.619114 22.644344 22.647956 22.659873 22.680209 22.743167 31.457677 31.459778 31.503538 31.507676 31.535451 31.554709 41.493698 41.522978 41.569630 29.116085 29.116796 29.117793 22.044600 22.044048 22.045191 22.049198 22.048186 22.050374 15.955934 15.956081 15.957772 15.958440 15.955244 15.953264 15.955907 15.956449 15.955610 15.957354 15.959806 15.954034 15.956353 15.953989 15.958699 15.954861 2.486467 2.776033 2.437254 1.806556 1.881143 2.091652 1.749151 1.821782 2.059656 1.611415 1.714891 1.682388 1.686433 1.658072 1.633163 1.621726 1.633736 1.652055 1.622073 1.594778 1.388606 1.551048 1.784663 1.510533 1.549512 1.462729 1.364270 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1.640284 1.971995 1.792977 1.888726 2.248749 1.625213 1.860406 1.876776 1.984697 2.356295 2.367551 1.922017 2.434020 2.289018 2.060927 2.738240 2.299620 2.082645 2.552179 2.632631 2.717329 2.313285 2.827766 2.467658 2.132259 1.960691 2.023374 2.015575 2.025452 2.167286 2.503641 2.124783 2.715038 2.828615 2.431254 2.068379 2.321064 2.170657 2.399921 2.463561 2.431159 2.414617 2.564500 2.229969 2.423889 2.524195 2.494815 2.468113 2.549070 2.368828 2.435201 2.708536 2.553471 2.785586 2.569474 2.470519 2.694466 2.604480 2.694745 3.027198 2.838572 2.759443 2.884596 2.932573 3.057125 2.971046 2.930546 2.920335 2.962671 2.901201 2.931117 2.823091 2.603440 2.641585 2.746201 2.706398 2.868900 2.655001 2.631279 2.734623 2.839918 2.726327 2.806592 2.692829 2.808661 2.706092 2.711259 2.785070 2.906382 2.942877 2.826061 2.900372 2.915515 3.019190 3.119543 3.145336 3.493494 3.079884 3.327746 3.472285 3.965062 3.481973 3.853861 5.106917 5.263304 5.258572 57.410352 57.409602 57.414654 57.402397 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5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 1.13240 0.85928 0.94976 0.89994 1.06116 1.21130 1.14118 0.24618 0.42283 0.35964 1.13254 0.85913 0.97810 0.85829 1.20310 1.06688 1.10359 0.35971 0.33699 0.32128 1.13251 0.85921 0.97084 0.86109 1.25506 1.06625 1.05642 0.40414 0.30045 0.37368 1.15912 0.83111 0.82293 0.72336 0.95416 1.04894 1.12057 0.11881 0.23606 0.37985 1.15921 0.83105 0.83623 0.73307 1.05134 0.99175 1.06490 0.30411 0.10653 0.34090 1.15934 0.83104 0.83182 0.75656 1.00081 1.11759 0.92962 0.22054 0.35420 0.11429 1.15969 0.83035 0.87909 0.76199 1.02257 1.00796 0.91125 0.05881 0.16251 0.26759 1.15988 0.83031 0.89560 0.75028 0.93585 0.99430 0.96133 0.18195 0.10953 0.26067 1.15927 0.83128 0.82884 0.75596 1.07668 1.07246 0.93577 0.38332 0.36746 0.17111 1.17432 0.81405 0.73281 0.59525 0.79181 0.94348 0.87328 0.01751 0.12472 0.04598 1.17423 0.81417 0.72145 0.67952 0.92635 0.89014 0.87023 0.19308 0.11876 0.15417 1.17437 0.81417 0.75652 0.31694 0.84247 0.85630 0.87347 0.03348 -0.16056 0.07719 1.17465 0.81381 0.80344 0.28891 0.78844 0.79488 0.84596 0.06964 0.13541 0.11332 1.17450 0.81397 0.78924 0.24379 0.91173 0.81831 0.77053 0.10840 0.09054 0.14104 1.17429 0.81418 0.73009 0.66533 0.84092 0.89213 0.91722 0.08238 0.15687 0.17481 1.17438 0.81386 0.76635 0.42985 0.91269 0.85376 0.80931 0.00397 0.05831 0.17428 1.17446 0.81397 0.76969 0.41337 0.86636 0.88155 0.79686 0.02453 0.01822 0.15658 1.17435 0.81419 0.75546 0.54256 0.89747 0.83574 0.87541 0.22989 0.10052 0.22083 1.17436 0.81425 0.73517 0.60460 0.86814 0.88164 0.87323 0.06669 0.15146 0.15364 1.17437 0.81406 0.75604 0.53729 0.92208 0.89751 0.79746 -0.00602 0.17895 0.20047 1.17438 0.81403 0.75538 0.54578 0.96061 0.86462 0.78984 0.21788 0.04712 0.16531 1.17437 0.81433 0.77490 0.41277 0.86281 0.88658 0.83163 0.17746 0.11823 0.18470 1.17435 0.81429 0.73092 0.62267 0.86084 0.88380 0.87392 0.12386 0.15739 0.15301 1.17444 0.81411 0.75854 0.52298 0.92972 0.88167 0.78540 0.00437 0.10963 0.20073 1.17437 0.81432 0.75162 0.67827 0.93786 0.89607 0.79402 0.18539 0.16190 0.11317 0.50333 0.21111 0.50945 0.25920 0.50561 0.20978 0.46999 0.15296 0.51021 0.25716 0.50930 0.26115 0.48976 0.19182 0.51495 0.22216 0.51157 0.27682 0.51583 0.28593 0.50585 0.24304 0.50781 0.21196 0.50856 0.20306 0.51213 0.23410 0.51608 0.28792 0.51300 0.28247 0.51460 0.24437 0.51256 0.25110 0.50952 0.23787 0.50898 0.24440 0.50274 0.21824 0.50282 0.23343 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 O N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.283686 -0.219607 -0.279629 -0.394910 -0.419088 -0.315821 -0.061811 -0.079696 -0.582167 -0.113207 -0.542090 0.415647 0.171548 0.137948 -0.448222 0.003246 0.084409 -0.446431 -0.323174 -0.272232 -0.334954 -0.237765 -0.395043 -0.181594 -0.507001 0.285559 0.231346 0.284605 0.377057 0.232633 0.229557 0.318422 0.262889 0.211615 0.198244 0.251115 0.280229 0.288379 0.253769 0.195999 0.204526 0.241032 0.236339 0.252615 0.246627 0.279027 0.263749 0.00000 -6.11467358e-02 1.28196126e-01 1.43078063e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1554 0.3258 3.6367 3.6546 -87.4763 -159.4291 -152.2895 6.3702 18.3032 7.8256 45.5887 -26.3641 -19.2246 6.3702 18.3032 7.8256 -46.1410 -48.9025 85.6735 -24.3190 87.2078 107.1315 -33.7064 -46.7974 26.0783 17.4110 -9545.8785 -3403.8574 -1963.4419 41.3475 537.3664 615.8219 -176.8667 565.7825 -48.3144 -2346.6004 -2158.9692 -965.5930 91.3553 338.3560 36.1698 0 -1175.5844999 4.597E-9 1.428E-5 33.8940654,-19.6010641,-14.2930013,4.7360942,13.6079851,5.8181186 C01 [X(C16H22N6O3)] -0.0611467 0.1281961 1.4307806 @ 0.000006604 0.000003655 -0.000001816 -0.000003479 0.000000842 -0.000002100 0.000006293 -0.000013952 -0.000017362 0.000008037 0.000015871 0.000021501 -0.000035911 -0.000009401 0.000035228 -0.000033771 0.000028787 0.000000609 0.000005139 -0.000013797 -0.000023809 -0.000005789 -0.000007967 0.000035518 0.000036447 0.000028886 -0.000009008 -0.000022268 0.000017761 0.000018939 0.000011269 0.000011946 -0.000026813 0.000039561 0.000003077 -0.000024596 -0.000004243 -0.000022569 -0.000010576 -0.000026881 0.000008990 0.000028376 0.000012144 -0.000003962 0.000007943 0.000004308 0.000002497 0.000016048 0.000004247 0.000017182 -0.000038765 -0.000014022 0.000008063 0.000003050 0.000002094 -0.000004118 -0.000006289 -0.000015653 -0.000006520 -0.000016495 0.000004472 0.000024960 0.000041923 0.000016938 0.000006371 -0.000033643 -0.000007396 -0.000024077 -0.000008901 0.000013501 -0.000018946 -0.000002676 0.000001928 -0.000002239 -0.000004567 0.000002787 -0.000003278 0.000003106 -0.000004007 -0.000007207 0.000007766 -0.000000463 -0.000002041 0.000010160 -0.000002097 -0.000013296 -0.000000273 -0.000012315 0.000004741 0.000000674 0.000000481 -0.000012307 0.000002420 0.000007442 -0.000004081 -0.000010347 0.000012369 -0.000006431 -0.000012218 -0.000006571 -0.000007057 -0.000005584 0.000006758 0.000006024 0.000005970 0.000014326 -0.000004282 0.000008896 0.000008230 0.000004859 0.000000620 0.000002736 -0.000009046 -0.000015004 0.000001393 -0.000001992 0.000005489 0.000003596 0.000010476 0.000004593 0.000000112 0.000005393 -0.000007198 -0.000004677 0.000008487 -0.000000681 -0.000003210 -0.000006900 0.000002766 -0.000004664 0.000000824 0.000003585 -0.000000135 -0.000003409 0.000004836 -0.000022363 -0.000005072 -0.000001688 -0.000003296 -0.000005747 0.000010393 324.2095999999998 AuxInfo=1/0/N:25,24,21,20,23,19,11,15,18,22,17,12,16,10,14,13,9,6,8,5,7,4,3,2,1/CRV:2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,19.2,21.2,23.1,24.1/rA:47OO1O1NNNN2N2NCCC3C3C3CC3C3C3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s10;s5s11;s1s2s10;s3s4;s6;s7s14;s7s15;s8s12;s6;s16;s17;s5s8;s9s19;s20s21;s1;s10;s11;s11;s4;s15;s15;s5;s18;s19;s19;s6;s20;s21;s22;s23;s23;s24;s25;s25;s25;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000128651 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C16H22N6O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.2095999999998 0 1 AuxInfo=1/0/N:25,24,21,20,23,19,11,15,18,22,17,12,16,10,14,13,9,6,8,5,7,4,3,2,1/CRV:2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,19.2,21.2,23.1,24.1/rA:47OO1O1NNNN2N2NCCC3C3C3CC3C3C3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s10;s5s11;s1s2s10;s3s4;s6;s7s14;s7s15;s8s12;s6;s16;s17;s5s8;s9s19;s20s21;s1;s10;s11;s11;s4;s15;s15;s5;s18;s19;s19;s6;s20;s21;s22;s23;s23;s24;s25;s25;s25;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4895.inp" -scrdir="/scratch/" chk=000128651-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000128651 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 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000133 0.000039 0.083918 0.025217 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.015918e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2103.6396529479 294 688 294 92 92 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 0 324.2095999999998 AuxInfo=1/0/N:25,24,21,20,23,19,11,15,18,22,17,12,16,10,14,13,9,6,8,5,7,4,3,2,1/CRV:2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,19.2,21.2,23.1,24.1/rA:47OO1O1NNNN2N2NCCC3C3C3CC3C3C3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s10;s5s11;s1s2s10;s3s4;s6;s7s14;s7s15;s8s12;s6;s16;s17;s5s8;s9s19;s20s21;s1;s10;s11;s11;s4;s15;s15;s5;s18;s19;s19;s6;s20;s21;s22;s23;s23;s24;s25;s25;s25;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328622 0.000000 5.171346 4.908599 0.000000 3.663585 2.749996 2.334364 0.000000 3.198218 3.931469 5.603645 4.151640 0.000000 9.236661 7.175356 7.239861 6.234572 8.829559 0.000000 6.123434 4.447683 3.632037 2.684623 6.159360 3.696878 0.000000 5.255418 5.260580 6.089993 4.802727 2.258719 7.997412 5.963116 0.000000 12.339752 10.124393 10.996345 9.789117 11.869485 3.782077 7.396753 10.885414 0.000000 2.413306 2.477599 2.836406 1.457603 3.406277 7.617522 4.136083 4.689946 11.081384 0.000000 2.891617 3.650169 3.249462 2.526818 2.551581 8.379249 5.004828 3.791765 11.868004 1.572461 0.000000 3.396717 3.870822 4.314098 3.156084 1.408006 8.129955 5.190896 2.314035 11.427343 2.591483 1.499698 0.000000 1.399226 1.249347 4.278479 2.422119 3.284161 7.868683 4.748741 4.904449 11.039511 1.527685 2.588041 3.094016 0.000000 4.843645 4.069025 1.276003 1.373378 5.187727 6.125434 2.452742 5.544013 9.846033 2.465317 3.201656 3.977516 3.702592 0.000000 7.827485 5.748581 6.083892 4.885494 7.685254 1.476086 2.455209 7.145593 4.966459 6.247235 7.128214 6.987658 6.448845 4.901839 0.000000 6.070489 4.823206 2.445900 2.418707 6.192473 4.815599 1.368262 6.126065 8.577565 3.795989 4.543449 5.021310 4.790843 1.510185 3.721398 0.000000 7.418602 5.588775 4.787671 4.048490 7.329073 2.492119 1.364719 6.867493 6.236832 5.497290 6.329151 6.401563 6.030414 3.712589 1.523065 2.349360 0.000000 4.707471 4.735472 4.719001 3.684980 2.219496 7.580435 5.053243 1.406324 10.802182 3.622354 2.657742 1.399540 4.205404 4.275215 6.625339 4.982550 6.083567 0.000000 10.002130 7.819158 8.549378 7.322083 9.649208 1.480439 4.932804 8.828977 2.476775 8.634098 9.455092 9.115384 8.668590 7.381730 2.492961 6.150029 3.829099 8.584617 0.000000 7.334542 6.204543 2.904680 3.718244 7.389182 5.103231 2.446341 7.159845 8.824471 4.986550 5.583601 6.126796 6.108696 2.529826 4.317073 1.411617 2.795210 5.972605 6.527474 0.000000 8.526195 6.840039 5.093958 4.973145 8.400615 2.890630 2.432532 7.827124 6.467430 6.423298 7.163079 7.341315 7.158780 4.275527 2.572842 2.765744 1.419749 6.949866 4.303330 2.437743 0.000000 4.475326 4.808824 6.490983 4.990376 1.391351 8.727982 6.536961 1.347309 11.536860 4.547910 3.700966 2.265201 4.417773 5.961527 7.745995 6.731617 7.547476 2.188695 9.463876 7.891775 8.625237 0.000000 11.476345 9.328003 9.719322 8.674630 10.942001 2.486896 6.180451 9.919388 1.474438 10.022308 10.759710 10.373739 10.139393 8.612059 3.839124 7.288711 4.958804 9.716945 1.542647 7.450769 5.082364 10.659400 0.000000 8.486014 7.100155 4.313893 4.838172 8.423845 4.287737 2.826784 7.955459 7.844743 6.205979 6.839454 7.218663 7.189022 3.811837 3.855311 2.420426 2.442043 6.898112 5.713850 1.412669 1.412216 8.776371 6.440098 0.000000 1.487529 2.730681 6.552788 4.859594 4.020704 9.867054 7.069167 6.083697 12.673807 3.784888 4.330672 4.583922 2.437643 6.115920 8.461171 7.213751 8.277881 5.805700 10.448661 8.531910 9.484508 5.103650 11.957214 9.594223 0.000000 2.713675 3.121085 2.619002 2.093832 4.299472 8.259261 4.649726 5.697144 11.779702 1.110532 2.155411 3.486971 2.147694 2.650593 6.872161 4.082238 5.997456 4.563952 9.313947 5.100208 6.784152 5.528776 10.698436 6.399607 4.067996 0.000000 2.639268 4.080547 3.936536 3.435434 2.759052 9.440821 6.026349 4.403349 12.902207 2.177409 1.105533 2.157999 2.874038 4.096107 8.157411 5.519666 7.369310 3.446413 10.488634 6.514652 8.196070 4.053767 11.819891 7.818485 4.046722 2.378719 0.000000 3.909641 4.490150 2.588974 2.682484 3.419627 8.343149 4.900051 4.177813 11.958640 2.151224 1.102861 2.142833 3.491592 2.851372 7.167932 4.185364 6.180512 2.856437 9.535940 5.007647 6.819363 4.384230 10.761067 6.311540 5.377550 2.450680 1.779412 0.000000 3.929366 2.409743 3.229395 1.029120 4.290781 5.473386 2.210686 4.751585 8.908322 2.177003 3.242036 3.496313 2.559902 2.062768 4.085572 2.507528 3.501192 3.844576 6.458352 3.915982 4.637533 4.944056 7.858130 4.799408 4.899900 2.941697 4.168976 3.543560 0.000000 7.885805 5.692879 6.423409 5.159894 8.152604 2.098022 2.914126 7.866423 4.993471 6.463173 7.534200 7.518358 6.513510 5.246214 1.109502 4.145453 2.146673 7.329335 2.640790 4.766511 3.101756 8.325484 4.064594 4.332608 8.396936 6.994058 8.501404 7.647735 4.335511 0.000000 7.165566 5.084482 6.064934 4.526806 6.835617 2.188863 2.541786 6.276164 5.313883 5.779138 6.583533 6.274078 5.831420 4.818706 1.114782 3.892014 2.144465 5.897480 2.904070 4.758441 3.414639 6.813784 4.320222 4.557181 7.732398 6.537614 7.601513 6.750938 3.618434 1.775021 0.000000 2.584345 3.787175 5.981506 4.497952 1.020077 9.473501 6.708933 3.241583 12.471849 3.500695 2.826015 2.155962 3.072644 5.621751 8.254318 6.732662 7.926207 3.205503 10.241925 7.968918 9.038536 2.169098 11.593706 9.054057 3.229275 4.254317 2.694210 3.829988 4.667893 8.610613 7.405668 0.000000 5.481866 5.309968 4.365288 3.719989 3.284623 7.139143 4.676136 2.177162 10.465560 3.970626 3.095997 2.238013 4.816063 3.969873 6.292750 4.486059 5.606707 1.087799 8.254243 5.293703 6.302822 3.220711 9.291430 6.161884 6.670104 4.825502 3.997856 2.913851 3.923649 7.091680 5.692370 4.244479 0.000000 9.720931 7.543142 8.804784 7.338347 9.225320 2.185151 5.197683 8.370477 2.675736 8.555418 9.319535 8.837975 8.446466 7.585476 2.841982 6.496545 4.298187 8.289484 1.114891 7.060705 5.019118 8.939152 2.168389 6.406912 10.067077 9.326383 10.331158 9.504804 6.407403 3.038574 2.814813 9.804262 8.065691 0.000000 10.018564 7.761561 8.692193 7.443391 10.012907 2.103181 5.100865 9.419198 2.726128 8.733856 9.709594 9.494741 8.683434 7.524977 2.703293 6.317611 4.035937 9.111256 1.109436 6.713667 4.528525 9.948408 2.175639 5.921264 10.386773 9.332288 10.703151 9.831472 6.570735 2.374413 3.230626 10.520031 8.838470 1.786726 0.000000 9.411585 7.475324 7.269955 6.350798 8.659109 1.030468 3.887077 7.588281 4.063469 7.722357 8.301208 7.934260 8.070917 6.198482 2.082634 4.906153 2.767495 7.225326 2.087526 5.131406 3.037882 8.439385 2.690612 4.321045 10.116977 8.425303 9.389773 8.205843 5.642501 2.972752 2.504595 9.387121 6.702946 2.543029 2.977742 0.000000 7.514267 6.688905 2.574692 4.065101 7.627163 6.180637 3.414248 7.503734 9.886394 5.125413 5.579908 6.292687 6.406449 2.716814 5.407296 2.163723 3.886722 6.219551 7.612529 1.093392 3.450588 8.222710 8.498402 2.208659 8.801525 5.060794 6.410233 4.847220 4.501830 5.831560 5.811627 8.177522 5.511446 8.149395 7.793322 6.168602 0.000000 9.518188 7.729906 6.178865 6.017733 9.330056 2.523749 3.399983 8.627306 5.732434 7.473417 8.213661 8.315447 8.137040 5.366508 2.761307 3.857500 2.163283 7.843256 3.820940 3.447606 1.093328 9.463559 4.334482 2.203156 10.415666 7.854902 9.258181 7.882867 5.606559 3.231383 3.747516 9.987717 7.178179 4.695791 4.064480 2.697817 4.389657 0.000000 5.006043 5.377550 7.544847 5.941328 2.187424 9.362874 7.418677 2.167537 11.926573 5.455287 4.682334 3.306466 5.102220 6.980711 8.424337 7.715976 8.373912 3.247104 9.971228 8.906179 9.505219 1.087471 11.151276 9.743410 5.357666 6.424383 4.911739 5.426354 5.809641 8.972486 7.427981 2.613233 4.239352 9.346606 10.459019 9.076504 9.276595 10.298834 0.000000 11.615722 9.562564 9.787156 8.781892 10.775335 2.753085 6.339893 9.548018 2.097792 10.117263 10.702652 10.205659 10.301464 8.704336 4.155277 7.401273 5.162555 9.418321 2.171790 7.540574 5.253364 10.378561 1.108375 6.548262 12.154940 10.853447 11.781878 10.666984 7.994456 4.633048 4.498598 11.495705 8.943983 2.503401 3.086900 2.522766 8.561244 4.541505 10.854884 0.000000 11.854085 9.727432 9.654938 8.847671 11.440151 2.659909 6.233955 10.459198 2.189480 10.248671 11.020830 10.757751 10.483712 8.623256 4.041631 7.213129 4.915883 10.124838 2.165367 7.178504 4.746182 11.243478 1.115239 6.031536 12.414914 10.837727 12.087409 10.931512 8.107068 4.216677 4.755533 12.097654 9.617943 3.081667 2.525695 2.924162 8.183733 3.839362 11.813582 1.785935 0.000000 9.472187 8.160491 5.004254 5.831293 9.385345 4.946608 3.921972 8.851453 8.270529 7.151182 7.715950 8.135625 8.203347 4.706403 4.749283 3.422090 3.440233 7.774808 6.333432 2.181410 2.181020 9.727845 6.853790 1.095197 10.615297 7.265380 8.665490 7.092830 5.862949 5.198212 5.530115 10.031561 6.966104 7.122241 6.542695 4.930379 2.563317 2.554935 10.710234 6.939057 6.296761 0.000000 2.062416 3.795147 7.188661 5.697480 4.327009 10.916128 8.041921 6.515979 13.740379 4.473720 4.753315 5.018583 3.317656 6.896181 9.515937 8.092001 9.283939 6.296235 11.517419 9.373072 10.460076 5.425824 13.018142 10.496720 1.098826 4.642666 4.229614 5.786697 5.847843 9.479502 8.777164 3.387542 7.211122 11.120615 11.475828 11.131166 9.558313 11.415259 5.583529 13.187002 13.481283 11.495914 0.000000 2.131274 2.758736 6.711593 5.045914 4.983931 9.844481 7.098143 6.958682 12.579544 4.106582 4.962202 5.387441 2.733470 6.250118 8.409292 7.273702 8.258941 6.591060 10.373739 8.569751 9.453896 6.063415 11.906489 9.589441 1.102335 4.220032 4.738486 5.936833 5.037681 8.204074 7.764309 4.266526 7.373189 10.044086 10.195641 10.201819 8.861238 10.359605 6.350093 12.202858 12.323935 10.601702 1.814393 0.000000 2.138835 2.667832 6.978624 5.039571 3.786111 9.497015 7.007486 5.663292 12.111788 4.159107 4.639536 4.551085 2.720425 6.379126 8.148766 7.334558 8.136701 5.606563 9.974614 8.708317 9.422116 4.631349 11.467791 9.673515 1.103000 4.681009 4.528111 5.724052 4.883499 8.115562 7.321621 3.070966 6.523719 9.493213 9.955447 9.720311 9.089015 10.297575 4.740138 11.633056 12.009518 10.729916 1.821534 1.795934 0.000000 13.238980 11.051464 11.811535 10.656502 12.618483 4.574939 8.243390 11.507193 1.022546 11.955830 12.676074 12.179444 11.945197 10.681042 5.849369 9.390029 7.059381 11.476127 3.382403 9.570587 7.193509 12.210098 2.121544 8.536535 13.586881 12.675028 13.723791 12.738643 9.789477 5.958756 6.180958 13.256706 11.104201 3.529476 3.730161 4.695918 10.614003 6.397088 12.574483 2.355310 2.670774 8.887395 14.643764 13.526929 12.999936 0.000000 12.504601 10.235394 11.232390 10.016649 12.286586 4.151840 7.633774 11.461674 1.023920 11.300498 12.199861 11.849485 11.201654 10.081439 5.196317 8.817353 6.478662 11.325505 2.804853 9.066872 6.710368 12.042526 2.114765 8.085829 12.780132 11.940206 13.209863 12.316586 9.128758 5.003772 5.620735 12.829650 11.023358 3.106159 2.630651 4.638819 10.128344 5.970880 12.439661 2.990056 2.528159 8.505767 13.861823 12.598119 12.248781 1.699815 0.000000 C16H22N6O3 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 0 324.2095999999998 AuxInfo=1/0/N:25,24,21,20,23,19,11,15,18,22,17,12,16,10,14,13,9,6,8,5,7,4,3,2,1/CRV:2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,19.2,21.2,23.1,24.1/rA:47OO1O1NNNN2N2NCCC3C3C3CC3C3C3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s10;s5s11;s1s2s10;s3s4;s6;s7s14;s7s15;s8s12;s6;s16;s17;s5s8;s9s19;s20s21;s1;s10;s11;s11;s4;s15;s15;s5;s18;s19;s19;s6;s20;s21;s22;s23;s23;s24;s25;s25;s25;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2773908 0.0920360 0.0837781 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= 14818 LenP2D= 44834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.11D-03 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= 277 277 277 277 277 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1175.14254564682 -1175.26305668122 -0.120511034404 -1175.36871302543 -0.105656344209 -1174.66173264952 0.706980375910 -1175.52836848626 -0.866635836743 -1175.57763238430 -0.049263898040 -1175.58358439817 -0.005952013862 -1175.58430885633 -0.000724458163 -1175.58438489453 -0.000076038203 -1175.58439589414 -0.000010999606 -1175.58452551010 -0.000129615964 -1175.58453018354 -0.000004673441 -1175.58452965181 0.000000531736 -1175.58453027637 -0.000000624557 -1175.58453030375 -0.000000027387 -1175.58453030535 -0.000000001598 -1175.58453030548 -0.000000000131 -1175.58453030555 -0.000000000070 -1175.58453031 18 1.170094025637e+03 -6.950726545932e+03 2.501408337042e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281968 IEndB= 281968 NGot= 939524096 MDV= 939345499 LenX= 939345499 LenY= 939258622 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523328 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.86D-14 1.00D-09 XBig12= 3.90D+02 1.13D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 1.93D+02 3.91D+00. 141 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 4.11D-01 5.58D-02. 141 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 2.17D-04 1.17D-03. 93 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 3.89D-08 1.68D-05. 12 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 4.26D-12 1.19D-07. 3 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 1.36D-15 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 672 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.512 -3.487 229.522 -18.471 12.991 166.440 438.472 10.222 435.329 -40.017 41.195 280.123 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5984.400S Sun Jul 2 12:50:15 2017 -18.83150 -18.78396 -18.73341 -14.05016 -14.02325 -14.00904 -13.98575 -13.97893 -13.97234 -10.04953 -10.00002 -9.97067 -9.97060 -9.95271 -9.95255 -9.94652 -9.93674 -9.92970 -9.92764 -9.92060 -9.91978 -9.91949 -9.91797 -9.91593 -9.90572 -1.03139 -0.95481 -0.94584 -0.92747 -0.87938 -0.85029 -0.82784 -0.79394 -0.79335 -0.74114 -0.73507 -0.71489 -0.69058 -0.66323 -0.65487 -0.61637 -0.60735 -0.58890 -0.55641 -0.55441 -0.54345 -0.53545 -0.53235 -0.52361 -0.49527 -0.47974 -0.46323 -0.45530 -0.45157 -0.44531 -0.43500 -0.43321 -0.42539 -0.42229 -0.41476 -0.40728 -0.40186 -0.39284 -0.38918 -0.38663 -0.37509 -0.37175 -0.36703 -0.36008 -0.35874 -0.35623 -0.35228 -0.34916 -0.34588 -0.33786 -0.33040 -0.32448 -0.32044 -0.31609 -0.30112 -0.28162 -0.26502 -0.25121 -0.24307 -0.23761 -0.22796 -0.22057 -0.20507 -0.20256 -0.19614 -0.17670 -0.17264 -0.08547 -0.06825 -0.06112 -0.01350 0.00710 0.01419 0.02389 0.04649 0.05398 0.07407 0.08449 0.09005 0.09452 0.09965 0.10989 0.11215 0.11769 0.11849 0.12447 0.12800 0.13216 0.13417 0.13728 0.13888 0.14346 0.14664 0.15039 0.15443 0.16024 0.16355 0.16750 0.17045 0.17452 0.17903 0.18028 0.18913 0.19100 0.20174 0.20491 0.21456 0.21731 0.21754 0.22143 0.22483 0.23235 0.23409 0.23954 0.24654 0.25259 0.25732 0.26055 0.26649 0.27603 0.28236 0.28507 0.29144 0.29492 0.29901 0.30683 0.31262 0.31640 0.32218 0.32434 0.32809 0.33406 0.33595 0.34281 0.34616 0.35403 0.35931 0.36290 0.36444 0.36913 0.37967 0.38076 0.38710 0.38906 0.39520 0.40696 0.41196 0.42215 0.43410 0.44357 0.44574 0.45196 0.45769 0.46337 0.46802 0.47223 0.48002 0.49093 0.49718 0.50603 0.51112 0.51608 0.52982 0.53631 0.54813 0.55874 0.57544 0.58194 0.58868 0.59016 0.59417 0.59953 0.60719 0.61893 0.63015 0.63445 0.65541 0.66400 0.67913 0.70532 0.71447 0.71964 0.73455 0.75250 0.76269 0.77876 0.78806 0.79204 0.79599 0.79955 0.80892 0.82317 0.83571 0.83814 0.84650 0.86778 0.87286 0.88078 0.90156 0.92609 0.93176 0.93933 0.94254 0.94901 0.95686 0.95910 0.96877 0.97976 0.98497 0.99578 1.01713 1.03365 1.04120 1.04349 1.05393 1.06048 1.07823 1.08388 1.10248 1.11199 1.12497 1.13139 1.13841 1.15580 1.16666 1.17915 1.21586 1.22175 1.23024 1.24419 1.26677 1.30969 1.33762 1.35974 1.36964 1.38936 1.42208 1.45747 1.48504 1.55788 1.57627 1.65463 1.71470 1.71937 22.32939 22.37005 22.46896 22.47416 22.48133 22.48904 22.51080 22.54234 22.59661 22.60643 22.61911 22.64434 22.64796 22.65987 22.68021 22.74317 31.45767 31.45978 31.50351 31.50767 31.53545 31.55471 41.49369 41.52297 41.56963 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 O N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.283673 -0.219568 -0.279611 -0.394916 -0.418977 -0.315871 -0.061751 -0.079678 -0.582146 -0.113088 -0.542101 0.415652 0.171366 0.137950 -0.448235 0.003216 0.084468 -0.446487 -0.323170 -0.272326 -0.334997 -0.237841 -0.395064 -0.181544 -0.507012 0.285594 0.231294 0.284637 0.377067 0.232637 0.229546 0.318408 0.262897 0.211598 0.198237 0.251146 0.280248 0.288407 0.253779 0.196001 0.204523 0.241015 0.236325 0.252623 0.246649 0.279026 0.263749 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N N N N N N C C C C C C C C C C C C C C C C -0.283673 -0.219568 -0.279611 -0.017850 -0.100569 -0.064725 -0.061751 -0.079678 -0.039371 0.172506 -0.026169 0.415652 0.171366 0.137950 0.013947 0.003216 0.084468 -0.183591 0.086665 0.007922 -0.046590 0.015938 0.005461 0.059471 0.228585 0.00000 -1.75025364e-01 -4.74525605e-01 -1.34604333e+00 2.70511774e+02 -3.48662833e+00 2.29521527e+02 -1.84705806e+01 1.29912626e+01 1.66440154e+02 -3.9012 -0.0007 -0.0003 0.0003 4.5197 7.3035 11.9509 21.7756 28.1100 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 11.3397 21.7329 28.0506 37.3017 42.7358 51.1083 54.3455 63.4750 72.2563 80.2797 98.3164 114.4161 117.2538 139.3449 143.7006 149.5336 174.1253 185.6029 196.8506 206.7459 225.2831 244.6930 256.5815 282.7581 291.7945 325.8348 357.5346 380.2496 431.4658 438.3690 485.2673 491.0279 531.7713 549.5884 575.7511 589.0543 614.3249 623.0273 647.4351 660.5816 679.8228 683.1511 699.6677 719.0210 733.6422 762.8886 765.7982 773.4252 790.7437 805.3040 831.4500 835.4769 854.3823 890.8973 900.3665 921.9533 925.4512 941.8361 959.6445 969.0780 980.6046 989.3730 1015.2238 1016.5453 1044.7848 1061.8539 1062.7899 1086.9753 1088.3704 1105.5693 1112.7635 1114.3302 1142.4136 1148.2465 1149.1387 1152.1752 1156.2545 1161.7258 1189.2777 1221.8794 1229.9133 1233.5323 1238.3376 1248.8357 1253.0779 1269.9080 1284.3316 1299.2607 1323.4224 1333.6518 1341.0594 1352.2979 1355.3824 1370.5805 1390.5623 1408.8301 1423.2336 1430.8157 1436.2344 1452.5487 1456.2574 1464.9598 1467.9576 1468.0931 1484.3082 1493.9325 1494.4606 1564.8879 1566.2367 1578.2589 1599.8257 1642.6387 1647.0994 2901.7894 2908.8435 2917.9789 2973.6519 2988.2396 2989.7910 3006.9522 3016.1934 3017.7677 3083.8051 3110.8936 3143.4510 3151.8073 3169.8829 3178.8386 3227.7468 3237.7468 3422.9830 3451.2458 3474.6198 3576.2865 3602.4591 6.1593 5.4627 5.5230 3.3740 4.5367 6.5319 3.6711 3.7331 3.7786 3.3669 4.2535 1.1727 2.7509 3.8857 3.8568 2.7172 4.4580 1.8832 4.1967 2.1431 3.1783 5.7227 5.2797 5.7001 5.2541 6.3024 2.2092 3.2866 3.8492 5.1902 4.4424 4.8746 4.6952 5.0797 1.3747 4.8070 5.2566 3.8947 3.5425 3.9163 4.4766 1.2585 1.9460 1.7193 1.4518 2.4547 2.3845 1.6442 3.9233 1.1129 1.6429 1.8588 3.9659 5.3104 2.6606 4.3363 5.0016 1.5791 1.4435 6.5016 3.4846 2.4186 1.5586 2.3705 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