Gaussian 09 GINC-KIMIK2031 CBGUSER 000002889 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 348.22109999999975 0 1 AuxInfo=1/0/N:26,27,16,17,14,15,24,25,22,23,10,11,9,7,8,20,21,18,19,12,13,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:47OOOOO1O1C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s8;s1s10;s2s11;s7;s8;s7;s8;s3s12;s4s13;s5s9;s6s9;s14s18;s15s19;s16s20;s17s21;s1;s2;s9;s9;s10;s11;s14;s15;s16;s17;s22;s23;s24;s25;s3;s4;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29990.inp" -scrdir="/scratch/" chk=000002889.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 000002889 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 19 20 21 22 23 24 25 26 26 26 27 27 27 12 26 13 27 18 40 19 41 20 21 10 14 16 11 15 17 20 21 28 29 12 30 13 31 18 19 22 32 23 33 24 34 25 35 22 23 24 25 36 37 38 39 42 43 44 45 46 47 1.3624 1.4262 1.3622 1.4263 1.3622 0.9731 1.3623 0.9726 1.2283 1.2283 1.3853 1.3854 1.4736 1.3855 1.3855 1.4736 1.5159 1.516 1.0959 1.0962 1.3948 1.0848 1.3949 1.082 1.3948 1.3948 1.3948 1.0854 1.3947 1.0868 1.3404 1.0876 1.3405 1.0878 1.3949 1.395 1.493 1.4929 1.0868 1.0868 1.0835 1.0834 1.0954 1.0954 1.0951 1.0954 1.0955 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 18 19 10 10 14 11 11 15 20 20 20 21 21 28 7 7 12 8 8 13 1 1 10 2 2 11 7 7 22 8 8 23 7 7 24 8 8 25 3 3 12 4 4 13 5 5 9 6 6 9 14 14 18 15 15 19 16 16 20 17 17 21 1 1 1 42 42 43 2 2 2 45 45 46 1 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 26 27 40 41 14 16 16 15 17 17 21 28 29 28 29 29 12 30 30 13 31 31 10 18 18 11 19 19 22 32 32 23 33 33 24 34 34 25 35 35 12 22 22 13 23 23 9 24 24 9 25 25 18 36 36 19 37 37 20 38 38 21 39 39 42 43 44 43 44 44 45 46 47 46 47 47 117.0275 117.0256 108.3037 109.0099 121.3719 119.322 119.3061 121.3697 119.3183 119.312 115.3929 107.3837 108.3033 110.5598 107.5464 107.367 119.3151 117.5602 123.1245 119.3145 119.0938 121.5651 119.4626 120.5349 120.0025 119.4605 120.5415 119.998 119.3123 123.2078 117.4663 119.3164 121.5356 119.1479 124.6233 115.316 120.0595 124.6002 115.4819 119.9125 120.5641 119.435 120.001 120.5558 119.4398 120.0045 122.5492 121.7131 115.7069 122.5121 121.717 115.7379 119.9972 119.6718 120.3303 119.9969 119.2454 120.7577 120.3978 123.4291 116.1429 120.3979 123.5896 115.8984 111.6525 111.6431 107.0836 112.4516 106.8027 106.8134 111.6637 111.7337 107.0264 112.5636 106.7137 106.7216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 12 12 12 27 27 13 13 13 40 40 41 41 14 14 16 16 10 10 16 16 10 10 14 14 15 15 17 17 11 11 17 17 11 11 15 15 21 21 28 28 29 29 20 20 28 28 29 29 7 7 30 30 8 8 31 31 1 1 10 10 2 2 11 11 7 7 32 32 8 8 33 33 7 7 34 34 8 8 35 35 3 3 12 12 4 4 13 13 5 5 9 9 6 6 9 9 1 1 1 1 1 2 2 2 2 2 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 12 12 26 26 26 13 13 27 27 27 18 18 19 19 10 10 10 10 14 14 14 14 16 16 16 16 11 11 11 11 15 15 15 15 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 10 18 42 43 44 11 19 45 46 47 12 22 13 23 12 30 12 30 22 32 22 32 24 34 24 34 13 31 13 31 23 33 23 33 25 35 25 35 5 24 5 24 5 24 6 25 6 25 6 25 1 18 1 18 2 19 2 19 3 22 3 22 4 23 4 23 18 36 18 36 19 37 19 37 20 38 20 38 21 39 21 39 14 36 14 36 15 37 15 37 16 38 16 38 17 39 17 39 0.0143 -179.9948 63.3831 -63.4572 179.959 -0.0016 179.9988 64.0044 -63.0668 -179.5548 -0.0008 -179.9979 179.9969 0.0116 -0.0027 179.8714 -179.9966 -0.1224 -0.0076 178.6153 179.9862 -1.3909 159.9872 -19.6184 -20.0068 160.3877 -0.0047 -178.1587 -179.9861 1.8599 0.003 -179.9034 179.9843 0.0779 19.9827 -159.1733 -159.999 20.845 -116.3414 61.6729 119.8821 -62.1037 4.2239 -177.7619 31.6624 -150.3938 153.7531 -28.3032 -89.314 88.6298 179.9937 0.0028 0.127 -179.864 179.9995 -0.0009 -1.8938 178.1059 0.0197 -179.9833 -179.9895 0.0075 0.0227 -179.9921 -179.977 0.0082 0.0179 179.7101 -178.6835 1.0086 0.0045 -179.9889 179.9131 -0.0803 -179.4831 -1.5627 0.1049 178.0254 -179.4974 4.5496 -0.3763 -176.3294 179.9791 0.289 -0.0179 -179.7081 179.9753 -0.0314 -0.01 179.9832 -2.6883 179.2449 179.2793 1.2126 27.2598 -156.4873 -150.7018 25.551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 105738 LenC2= 14419 LenP2D= 43847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.05D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00372 0.00630 0.00859 0.00928 0.01105 0.01192 0.01345 0.01902 0.01916 0.01932 0.01957 0.01987 0.01990 0.02015 0.02129 0.02155 0.02158 0.02159 0.02163 0.02164 0.02165 0.02172 0.02184 0.02187 0.02189 0.02192 0.02196 0.02220 0.02225 0.02226 0.02230 0.02266 0.02285 0.02818 0.02858 0.03457 0.03847 0.04879 0.05729 0.08599 0.09918 0.10113 0.10703 0.10731 0.13226 0.14610 0.15433 0.15751 0.15804 0.15980 0.15996 0.16000 0.16001 0.16003 0.16006 0.16009 0.16022 0.16030 0.16042 0.16045 0.16071 0.16104 0.16564 0.16786 0.20763 0.21749 0.22038 0.22113 0.22406 0.22472 0.22674 0.23229 0.23527 0.23861 0.24583 0.24640 0.24947 0.24992 0.25008 0.25016 0.25238 0.25574 0.26046 0.26261 0.27052 0.29152 0.32184 0.33126 0.33471 0.33593 0.33997 0.34053 0.34181 0.34192 0.34197 0.34200 0.34226 0.34369 0.35027 0.35089 0.35159 0.35183 0.35188 0.35343 0.35382 0.35558 0.35616 0.35759 0.35941 0.37279 0.40354 0.41620 0.42622 0.43034 0.43254 0.43968 0.45467 0.46483 0.46634 0.46687 0.47442 0.47582 0.47919 0.49045 0.52340 0.52601 0.52691 0.52809 0.54104 0.56948 0.57409 0.58750 0.85683 0.89104 RFO step: Lambda=-4.69798551D-08. 1 2 0.00169605 0.00000070 0.00000026 0.00000016 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 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 2.66353 2.76863 2.63640 2.77122 2.62914 1.88081 2.63824 1.87166 2.40576 2.40163 2.70340 2.69459 2.76061 2.70154 2.68471 2.76006 2.91078 2.91888 2.08398 2.08541 2.64816 2.06984 2.65694 2.06608 2.69683 2.71098 2.65754 2.06766 2.66139 2.06998 2.59693 2.08076 2.59676 2.07979 2.66374 2.66656 2.79194 2.79214 2.06662 2.07418 2.07178 2.07254 2.09091 2.09100 2.07769 2.09254 2.09232 2.07737 2.05447 2.04580 1.89427 1.92817 2.06930 2.06406 2.14982 2.06791 2.14348 2.07180 1.92284 1.93432 1.88018 1.87989 1.92085 1.92616 2.09878 2.07503 2.10937 2.11576 2.07819 2.08922 2.21425 1.96718 2.10175 2.18743 2.01263 2.08313 2.11403 2.09212 2.07701 2.10771 2.08453 2.09095 2.23272 2.03692 2.01354 2.23282 2.03063 2.01973 2.09414 2.09808 2.09096 2.04055 2.15330 2.08934 2.10209 2.15680 2.02378 2.10304 2.16050 2.01939 2.09154 2.12258 2.06906 2.10253 2.09597 2.08469 2.11444 2.13168 2.03706 2.11622 2.13404 2.03291 1.93446 1.93434 1.84080 1.91779 1.91764 1.91753 1.94180 1.94270 1.83078 1.91409 1.91622 1.91671 0.00136 -3.14045 1.06720 -1.06706 -3.14143 -0.00055 3.14006 1.07289 -1.06764 -3.13949 -0.00030 -3.14065 -3.13974 0.00067 0.00347 -3.14016 -3.14087 -0.00131 -0.00134 3.13273 -3.14004 -0.00597 3.10479 -0.03468 -0.03969 3.10402 -0.00085 3.13505 -3.13931 -0.00342 0.00129 -3.14053 3.13988 -0.00193 -0.01663 3.12404 3.12810 -0.01442 -1.77561 1.33273 2.42872 -0.74613 0.31993 -2.85492 -1.88630 1.23164 0.22545 -2.93980 2.32609 -0.83916 3.13845 -0.00291 -0.00107 3.14076 3.14037 -0.00021 0.00451 -3.13607 0.00161 -3.14123 -3.14018 0.00016 0.00063 -3.13983 3.14131 0.00085 -0.00136 3.13832 -3.13550 0.00419 -0.00067 3.14149 3.14115 0.00012 3.13285 -0.00455 -0.01084 3.13494 3.13251 -0.00084 -0.00816 -3.14151 -3.14087 0.00257 0.00197 -3.13777 -3.14080 0.00022 -0.00041 3.14061 -0.05628 3.08134 3.11973 -0.02583 -0.04543 3.08838 3.12069 -0.02869 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00006 -0.00007 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00008 0.00014 0.00000 0.00001 -0.00005 -0.00002 0.00000 0.00001 0.00029 -0.00032 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 0.00006 -0.00002 -0.00001 0.00000 -0.00003 0.00002 -0.00004 -0.00002 0.00006 0.00005 -0.00034 -0.00008 0.00018 0.00022 -0.00002 0.00001 0.00002 -0.00003 0.00004 0.00009 -0.00012 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00005 0.00001 -0.00001 0.00000 0.00005 -0.00001 -0.00003 -0.00013 0.00004 0.00009 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00003 0.00005 0.00008 -0.00013 -0.00007 -0.00008 0.00014 0.00000 0.00001 -0.00001 0.00002 -0.00004 0.00002 -0.00009 0.00004 0.00005 0.00015 -0.00013 -0.00002 0.00004 0.00001 0.00001 -0.00001 -0.00004 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00037 -0.00035 0.00028 0.00026 0.00026 0.00050 0.00041 -0.00046 -0.00048 -0.00046 -0.00007 -0.00008 0.00005 0.00003 -0.00001 -0.00001 0.00005 0.00005 0.00002 0.00006 -0.00004 0.00000 -0.00003 0.00003 0.00003 0.00009 0.00001 0.00000 0.00007 0.00005 0.00006 0.00006 0.00001 0.00000 -0.00029 -0.00030 -0.00023 -0.00024 0.00017 0.00035 0.00013 0.00031 0.00041 0.00059 0.00092 0.00055 0.00064 0.00027 0.00085 0.00048 0.00002 0.00000 0.00003 0.00000 -0.00020 -0.00011 -0.00018 -0.00009 -0.00004 -0.00002 -0.00001 0.00000 0.00018 0.00021 0.00010 0.00012 -0.00002 0.00002 -0.00006 -0.00002 -0.00004 -0.00005 -0.00004 -0.00004 0.00008 0.00016 0.00002 0.00010 -0.00018 -0.00013 -0.00017 -0.00012 0.00003 -0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00005 -0.00005 -0.00007 -0.00014 -0.00025 -0.00033 0.00029 0.00025 0.00068 0.00063 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00007 -0.00007 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00000 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00003 0.00000 0.00005 -0.00004 0.00001 0.00011 -0.00013 0.00002 0.00004 -0.00002 -0.00004 0.00006 -0.00005 0.00000 -0.00004 0.00004 -0.00004 -0.00001 0.00005 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00004 0.00002 0.00002 0.00013 -0.00006 -0.00007 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00013 0.00003 0.00010 0.00011 -0.00007 -0.00004 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00004 -0.00001 -0.00003 -0.00005 0.00003 0.00002 -0.00004 0.00003 0.00004 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00039 -0.00036 0.00045 0.00047 0.00044 0.00043 0.00043 -0.00038 -0.00036 -0.00036 0.00005 0.00010 0.00001 0.00002 0.00007 0.00011 0.00001 0.00006 -0.00007 -0.00008 -0.00002 -0.00003 0.00007 0.00000 0.00002 -0.00005 -0.00007 -0.00007 -0.00015 -0.00014 0.00006 0.00002 0.00013 0.00008 -0.00010 -0.00008 -0.00017 -0.00015 0.00094 0.00077 0.00095 0.00078 0.00100 0.00083 -0.00020 -0.00021 -0.00016 -0.00018 -0.00022 -0.00023 0.00002 -0.00002 -0.00003 -0.00007 0.00003 0.00003 0.00003 0.00002 -0.00001 -0.00005 0.00002 -0.00002 0.00004 0.00003 0.00004 0.00003 0.00003 -0.00001 0.00004 0.00000 0.00000 -0.00005 0.00004 0.00000 -0.00006 0.00010 0.00001 0.00017 0.00001 0.00012 -0.00002 0.00009 -0.00003 0.00001 0.00002 0.00005 -0.00006 -0.00002 -0.00005 0.00000 -0.00014 -0.00029 0.00004 -0.00011 -0.00041 -0.00051 -0.00040 -0.00050 -0.00003 -0.00004 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00011 0.00014 0.00001 0.00001 -0.00007 -0.00002 0.00000 0.00000 0.00036 -0.00039 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00005 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00000 0.00000 -0.00005 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00003 0.00000 -0.00004 0.00000 0.00002 -0.00002 -0.00003 0.00009 -0.00007 0.00006 -0.00030 -0.00010 0.00014 0.00028 -0.00008 0.00001 -0.00002 0.00001 0.00000 0.00008 -0.00007 -0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00005 0.00004 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00008 0.00011 -0.00003 0.00005 -0.00015 0.00010 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00005 0.00003 0.00002 0.00009 -0.00010 0.00001 0.00000 0.00003 0.00004 -0.00002 -0.00005 0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00077 -0.00071 0.00073 0.00074 0.00070 0.00092 0.00084 -0.00084 -0.00084 -0.00082 -0.00001 0.00002 0.00006 0.00004 0.00006 0.00010 0.00007 0.00011 -0.00005 -0.00002 -0.00006 -0.00003 0.00004 0.00003 0.00005 0.00004 -0.00006 -0.00007 -0.00007 -0.00008 0.00012 0.00007 0.00014 0.00009 -0.00039 -0.00037 -0.00041 -0.00038 0.00111 0.00111 0.00108 0.00109 0.00142 0.00142 0.00072 0.00033 0.00048 0.00009 0.00063 0.00025 0.00004 -0.00002 0.00000 -0.00007 -0.00017 -0.00008 -0.00016 -0.00007 -0.00004 -0.00008 0.00001 -0.00002 0.00022 0.00023 0.00014 0.00016 0.00001 0.00001 -0.00002 -0.00002 -0.00005 -0.00009 0.00001 -0.00004 0.00003 0.00027 0.00003 0.00027 -0.00017 0.00000 -0.00019 -0.00003 0.00000 -0.00001 0.00003 0.00003 -0.00008 -0.00004 -0.00009 -0.00005 -0.00020 -0.00043 -0.00021 -0.00043 -0.00011 -0.00027 0.00028 0.00013 2.66350 2.76859 2.63641 2.77120 2.62915 1.88082 2.63824 1.87165 2.40565 2.40178 2.70341 2.69459 2.76054 2.70153 2.68471 2.76006 2.91114 2.91849 2.08399 2.08539 2.64816 2.06984 2.65694 2.06608 2.69683 2.71096 2.65751 2.06766 2.66137 2.06998 2.59698 2.08077 2.59674 2.07978 2.66374 2.66655 2.79193 2.79208 2.06662 2.07418 2.07173 2.07256 2.09092 2.09100 2.07769 2.09254 2.09232 2.07738 2.05451 2.04583 1.89427 1.92813 2.06930 2.06408 2.14980 2.06788 2.14357 2.07173 1.92291 1.93402 1.88008 1.88003 1.92112 1.92608 2.09879 2.07501 2.10938 2.11576 2.07826 2.08915 2.21424 1.96722 2.10173 2.18741 2.01263 2.08315 2.11403 2.09207 2.07705 2.10774 2.08451 2.09093 2.23273 2.03693 2.01353 2.23283 2.03060 2.01975 2.09413 2.09807 2.09098 2.04058 2.15328 2.08932 2.10201 2.15691 2.02375 2.10308 2.16035 2.01948 2.09154 2.12259 2.06905 2.10252 2.09595 2.08471 2.11439 2.13171 2.03708 2.11631 2.13394 2.03291 1.93446 1.93438 1.84084 1.91777 1.91759 1.91753 1.94183 1.94269 1.83079 1.91408 1.91622 1.91670 0.00059 -3.14116 1.06793 -1.06632 -3.14073 0.00037 3.14090 1.07205 -1.06848 -3.14032 -0.00032 -3.14063 -3.13969 0.00072 0.00353 -3.14005 -3.14080 -0.00120 -0.00140 3.13270 -3.14010 -0.00600 3.10483 -0.03465 -0.03964 3.10407 -0.00091 3.13498 -3.13939 -0.00350 0.00141 -3.14045 3.14002 -0.00184 -0.01702 3.12366 3.12769 -0.01481 -1.77450 1.33384 2.42981 -0.74504 0.32135 -2.85350 -1.88558 1.23197 0.22592 -2.93970 2.32672 -0.83891 3.13849 -0.00294 -0.00107 3.14069 3.14020 -0.00029 0.00435 -3.13614 0.00156 -3.14130 -3.14017 0.00014 0.00086 -3.13960 3.14145 0.00100 -0.00136 3.13834 -3.13552 0.00417 -0.00072 3.14140 3.14115 0.00008 3.13288 -0.00429 -0.01081 3.13521 3.13234 -0.00085 -0.00835 -3.14154 -3.14087 0.00257 0.00200 -3.13775 -3.14088 0.00019 -0.00051 3.14056 -0.05649 3.08091 3.11952 -0.02626 -0.04554 3.08811 3.12097 -0.02856 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000010 0.005281 0.001696 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.030573e-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 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 19 20 21 22 23 24 25 26 26 26 27 27 27 12 26 13 27 18 40 19 41 20 21 10 14 16 11 15 17 20 21 28 29 12 30 13 31 18 19 22 32 23 33 24 34 25 35 22 23 24 25 36 37 38 39 42 43 44 45 46 47 1.4095 1.4651 1.3951 1.4665 1.3913 0.9953 1.3961 0.9904 1.2731 1.2709 1.4306 1.4259 1.4609 1.4296 1.4207 1.4606 1.5403 1.5446 1.1028 1.1036 1.4013 1.0953 1.406 1.0933 1.4271 1.4346 1.4063 1.0942 1.4083 1.0954 1.3742 1.1011 1.3741 1.1006 1.4096 1.4111 1.4774 1.4775 1.0936 1.0976 1.0963 1.0967 1.1065 1.1065 1.0995 1.1073 1.1072 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 13 18 19 10 10 14 11 11 15 20 20 20 21 21 28 7 7 12 8 8 13 1 1 10 2 2 11 7 7 22 8 8 23 7 7 24 8 8 25 3 3 12 4 4 13 5 5 9 6 6 9 14 14 18 15 15 19 16 16 20 17 17 21 1 1 1 42 42 43 2 2 2 45 45 46 1 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 26 27 40 41 14 16 16 15 17 17 21 28 29 28 29 29 12 30 30 13 31 31 10 18 18 11 19 19 22 32 32 23 33 33 24 34 34 25 35 35 12 22 22 13 23 23 9 24 24 9 25 25 18 36 36 19 37 37 20 38 38 21 39 39 42 43 44 43 44 44 45 46 47 46 47 47 117.7123 117.2155 108.5338 110.4761 118.5624 118.2618 123.1756 118.4824 122.8121 118.7053 110.1707 110.8284 107.7265 107.7099 110.0565 110.3607 120.2512 118.8907 120.858 121.2242 119.0714 119.7036 126.8675 112.7114 120.4212 125.3306 115.3151 119.3544 121.125 119.8696 119.0039 120.7629 119.4345 119.8026 127.9254 116.7069 115.3676 127.9314 116.3467 115.7219 119.9854 120.2112 119.8034 116.9148 123.3748 119.7103 120.4408 123.5756 115.954 120.4951 123.7876 115.7023 119.8364 121.6149 118.5486 120.4658 120.0905 119.4437 121.1485 122.1363 116.7148 121.2502 122.2713 116.4769 110.8366 110.8296 105.4701 109.8812 109.8727 109.8665 111.2571 111.3088 104.8961 109.6694 109.791 109.8196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 12 12 12 27 27 13 13 13 40 40 41 41 14 14 16 16 10 10 16 16 10 10 14 14 15 15 17 17 11 11 17 17 11 11 15 15 21 21 28 28 29 29 20 20 28 28 29 29 7 7 30 30 8 8 31 31 1 1 10 10 2 2 11 11 7 7 32 32 8 8 33 33 7 7 34 34 8 8 35 35 3 3 12 12 4 4 13 13 5 5 9 9 6 6 9 1 1 1 1 1 2 2 2 2 2 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 12 12 26 26 26 13 13 27 27 27 18 18 19 19 10 10 10 10 14 14 14 14 16 16 16 16 11 11 11 11 15 15 15 15 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 10 18 42 43 44 11 19 45 46 47 12 22 13 23 12 30 12 30 22 32 22 32 24 34 24 34 13 31 13 31 23 33 23 33 25 35 25 35 5 24 5 24 5 24 6 25 6 25 6 25 1 18 1 18 2 19 2 19 3 22 3 22 4 23 4 23 18 36 18 36 19 37 19 37 20 38 20 38 21 39 21 39 14 36 14 36 15 37 15 37 16 38 16 38 17 39 17 0.078 -179.9344 61.1459 -61.1379 -179.9905 -0.0315 179.9124 61.4723 -61.1712 -179.8798 -0.0174 -179.9458 -179.894 0.0386 0.1991 -179.9177 -179.9584 -0.0752 -0.077 179.4921 -179.9112 -0.3422 177.8913 -1.9873 -2.274 177.8475 -0.0486 179.6251 -179.8694 -0.1958 0.0738 -179.9389 179.9022 -0.1105 -0.9526 178.994 179.2269 -0.8264 -101.7347 76.3595 139.1556 -42.7501 18.3307 -163.575 -108.077 70.5677 12.9173 -168.438 133.2752 -48.0801 179.8198 -0.167 -0.0611 179.9521 179.9299 -0.0119 0.2583 -179.6835 0.0922 -179.9791 -179.9193 0.0094 0.0362 -179.899 179.9837 0.0485 -0.0782 179.8127 -179.6509 0.2399 -0.0384 179.9944 179.9744 0.0071 179.4992 -0.2609 -0.6209 179.619 179.4795 -0.0484 -0.4674 -179.9953 -179.9584 0.1474 0.113 -179.7812 -179.9546 0.0129 -0.0237 179.9437 -3.2247 176.5479 178.7474 -1.48 -2.6028 176.9512 178.8023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 348.22109999999975 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AuxInfo=1/0/N:26,27,16,17,14,15,24,25,22,23,10,11,9,7,8,20,21,18,19,12,13,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:47OOOOO1O1C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s8;s1s10;s2s11;s7;s8;s7;s8;s3s12;s4s13;s5s9;s6s9;s14s18;s15s19;s16s20;s17s21;s1;s2;s9;s9;s10;s11;s14;s15;s16;s17;s22;s23;s24;s25;s3;s4;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.762719 0.000000 2.668311 13.837306 0.000000 14.158826 2.663151 14.905064 0.000000 7.570819 7.063736 8.579758 9.029244 0.000000 9.511358 7.780786 9.285084 8.597186 4.446376 0.000000 3.793788 10.196092 4.235948 11.608609 4.352854 5.795379 0.000000 11.277595 3.781295 11.693392 4.245273 5.607552 4.357569 8.117819 0.000000 8.825458 7.618814 9.150075 9.139304 2.445470 2.448121 5.106244 5.106097 0.000000 2.514055 10.751946 3.720907 12.246209 5.130681 7.145604 1.430578 9.059412 6.317497 0.000000 11.402419 2.488344 12.132380 3.700935 5.444270 5.319312 8.413228 1.429594 5.469910 9.207691 0.000000 1.409478 11.942905 2.440673 13.302430 6.516152 8.153659 2.455661 10.175952 7.550424 1.401348 10.397902 0.000000 12.347330 1.395121 13.176061 2.412539 6.663356 6.676100 9.577732 2.470723 6.861793 10.267916 1.405992 11.427226 0.000000 4.220133 10.968564 3.709382 12.145967 5.318952 5.675702 1.425915 8.487845 5.480610 2.455684 8.999768 2.818632 10.203625 0.000000 12.144328 4.227831 12.389815 3.746149 6.959453 5.138549 9.088415 1.420685 6.315838 10.031916 2.449329 11.051539 2.836333 9.322665 0.000000 4.995270 9.055608 5.695998 10.630165 2.895308 4.919096 1.460852 7.073002 3.840785 2.481884 7.269584 3.772972 8.476802 2.539103 8.172216 0.000000 10.510860 5.024719 10.757365 5.705610 4.772190 2.900038 7.118086 1.460562 3.842887 8.198472 2.537698 9.314996 3.821797 7.379938 2.478881 6.070632 0.000000 2.361450 12.600815 1.391280 13.765552 7.190579 8.057819 2.844684 10.463707 7.798041 2.454721 10.868799 1.427098 11.948039 2.436629 11.235186 4.304892 9.506212 0.000000 13.144553 2.390818 13.793397 1.396094 7.840771 7.201170 10.411779 2.850463 7.802447 11.136132 2.452017 12.212835 1.434589 10.903086 2.447407 9.413887 4.310345 12.625524 0.000000 7.462949 7.629623 8.076925 9.326282 1.273076 3.416775 3.880723 5.522946 1.540320 4.950707 5.684723 6.256890 7.012312 4.561768 6.785241 2.484300 4.424102 6.692574 8.045384 0.000000 9.309203 6.926883 9.441358 8.079031 3.367681 1.270890 5.595447 3.881412 1.544605 6.852508 4.556615 8.006986 5.958132 5.790666 4.950297 4.472518 2.485554 8.133738 6.699132 2.529657 0.000000 3.675082 12.143017 2.428220 13.214271 6.673536 6.909983 2.466581 9.676312 6.874255 2.837316 10.219780 2.454224 11.374429 1.406308 10.417090 3.821520 8.609823 1.409592 12.005228 5.962897 7.127565 0.000000 13.039124 3.693157 13.415232 2.471373 7.954389 6.531595 10.178872 2.459383 7.556004 11.016681 2.823173 12.028167 2.460847 10.491227 1.408346 9.266034 3.779731 12.284350 1.411082 7.934333 6.264795 11.553391 0.000000 6.286574 8.617404 6.656138 10.119480 2.425677 3.651810 2.547637 6.275742 2.558771 3.793465 6.610759 4.993713 7.919203 3.088050 7.392217 1.374239 5.115180 5.283564 8.828861 1.477429 3.217799 4.491810 8.585222 0.000000 9.794866 5.455771 10.174003 6.653363 3.505826 2.426275 6.277631 2.547355 2.559001 7.377795 3.082254 8.583267 4.486140 6.663064 3.788710 5.085518 1.374145 8.858686 5.289506 3.156220 1.477536 7.984495 4.998325 4.053875 0.000000 1.465097 12.442982 4.132147 14.010199 7.452989 10.011343 4.365922 11.380620 9.059475 2.936830 11.320950 2.460435 12.184896 5.160914 12.320834 5.258384 10.729824 3.716088 13.071269 7.592161 9.629921 4.908830 13.123599 6.625502 9.963194 0.000000 12.199796 1.466467 13.468470 4.129271 6.240658 7.735958 9.677958 4.312603 7.114359 10.163722 2.883150 11.419679 2.442995 10.586987 5.131915 8.458006 5.261111 12.191966 3.734047 6.994843 6.711756 11.803009 4.902625 8.086470 5.315643 11.770438 0.000000 8.910865 8.678448 8.995651 10.102673 3.259133 2.536898 5.158580 5.978501 1.102794 6.451586 6.471590 7.589888 7.872487 5.316741 7.092581 4.064546 4.622934 7.687426 8.744816 2.190142 2.153668 6.661336 8.392613 2.732693 3.459970 9.271331 8.201826 0.000000 9.590775 7.315240 10.094392 9.009812 2.544862 3.228745 5.967233 5.177624 1.103553 7.080544 5.337703 8.372126 6.681860 6.469347 6.461571 4.612295 4.075380 8.726310 7.720550 2.150702 2.184668 7.870298 7.613153 3.451602 2.752528 9.697742 6.695570 1.811308 0.000000 2.815027 10.362790 4.613982 12.021193 4.844169 7.513636 2.181822 9.038584 6.419170 1.095311 9.015437 2.176702 10.013100 3.444963 10.083205 2.671658 8.284998 3.453411 10.968747 4.941100 7.042014 3.932562 10.988763 4.044541 7.412261 2.652140 9.669063 6.685215 7.048863 0.000000 10.892241 2.760983 11.772357 4.577221 4.565788 5.190636 7.888359 2.181287 4.860225 8.646582 1.093320 9.903763 2.166926 8.595157 3.437993 6.651573 2.765701 10.466493 3.444992 4.966656 4.222600 9.864794 3.916468 6.022762 2.783725 10.734680 2.557261 5.919158 4.617527 8.375840 0.000000 5.313129 10.770250 4.585491 11.849551 5.211705 4.819134 2.187335 8.008040 4.891345 3.451265 8.648966 3.912749 9.908318 1.094157 8.805190 2.783741 6.799942 3.422099 10.556356 4.247974 5.098525 2.160334 10.045975 2.808579 6.112955 6.238812 10.457023 4.608174 5.938878 4.353642 8.296605 0.000000 12.241964 5.322842 12.249312 4.637992 7.368883 4.868112 9.131093 2.178929 6.435969 10.153466 3.443846 11.098536 3.931717 9.196394 1.095385 8.314623 2.680532 11.142234 3.437191 7.009877 4.956725 10.235360 2.171813 7.472370 4.053937 12.545536 6.205652 7.078719 6.704109 10.320798 4.345009 8.594463 0.000000 5.061538 8.652612 6.242732 10.422647 2.509556 5.542755 2.189136 7.125272 4.145987 2.647842 7.102657 4.046870 8.233081 3.496246 8.303076 1.101089 6.277488 4.878471 9.274828 2.624088 4.875662 4.655384 9.293039 2.097016 5.244129 5.009245 7.924714 4.559445 4.707130 2.364746 6.382277 3.866770 8.584536 0.000000 10.680786 5.943620 10.653406 6.258449 5.441770 2.523359 7.249732 2.184331 4.157279 8.415064 3.493473 9.433753 4.654739 7.297234 2.644207 6.346059 1.100578 9.459593 4.877376 4.865575 2.632380 8.458178 4.050734 5.329437 2.100543 11.042174 6.303616 4.724646 4.562517 8.638608 3.848623 6.608499 2.373293 6.724560 0.000000 4.519282 12.823624 2.643379 13.742660 7.492332 7.152398 3.465697 10.139133 7.399860 3.930628 10.804345 3.437035 11.971989 2.187712 10.783415 4.722528 9.027772 2.157855 12.514492 6.663476 7.547770 1.093607 11.953646 5.189144 8.487521 5.848048 12.565531 7.078986 8.438518 5.025926 10.521696 2.510243 10.494776 5.635596 8.748238 0.000000 13.781110 4.562092 14.038589 2.726741 8.982050 7.252869 10.987469 3.452801 8.485592 11.829506 3.920771 12.776672 3.454330 11.213078 2.176744 10.150837 4.654729 12.961975 2.172230 8.899792 7.126046 12.212357 1.097607 9.472109 5.944311 13.917430 5.867359 9.268016 8.588305 11.850578 5.014069 10.744572 2.503072 10.230257 4.730927 12.547518 0.000000 6.644816 9.161089 6.571701 10.450781 3.363016 3.142645 2.864086 6.433064 2.675511 4.265153 6.984817 5.271743 8.329162 2.864864 7.428617 2.166414 5.143413 5.264708 9.115417 2.200245 3.096784 4.230923 8.706448 1.096338 4.206355 7.191153 8.757920 2.504692 3.721648 4.743282 6.519691 2.218664 7.349277 3.098347 5.132132 4.724852 9.521804 0.000000 9.739373 4.954783 10.397654 6.558893 2.930749 3.361053 6.344724 2.866380 2.668306 7.316291 2.858765 8.603479 4.223039 6.947513 4.259808 5.030625 2.168057 9.047362 5.273566 2.984794 2.197930 8.299255 5.275765 4.136609 1.096743 9.749615 4.559917 3.726475 2.546112 7.191227 2.194178 6.528876 4.751363 4.961351 3.102068 8.915293 6.308831 4.546475 0.000000 2.110145 14.088749 0.995280 15.229215 8.901070 9.984385 4.645738 12.172972 9.701507 3.834182 12.516146 2.438475 13.510247 4.387555 12.898963 6.073783 11.304030 1.951037 14.164951 8.526380 10.045719 3.242675 13.867912 7.161609 10.698255 3.506087 13.669950 9.612834 10.598281 4.551151 12.121350 5.353213 12.823767 6.466192 11.273862 3.607212 14.510363 7.206554 10.839547 0.000000 14.708116 3.649513 15.328959 0.990438 9.784465 8.991325 12.169631 4.713816 9.753296 12.834622 4.421941 13.839635 3.254618 12.620428 3.929434 11.251148 6.148491 14.229262 1.974199 9.994407 8.594732 13.645064 2.531249 10.718181 7.219802 14.623296 5.115977 10.672908 9.680967 12.668425 5.381273 12.290126 4.649478 11.110632 6.553652 14.114274 2.361208 10.974691 7.246635 15.680055 0.000000 2.126973 11.531211 4.656026 13.069681 7.021085 9.648128 4.293939 10.637032 8.742668 2.922165 10.518657 2.775209 11.310756 5.221799 11.552134 5.020746 10.093374 4.086300 12.180319 7.251264 9.208795 5.144289 12.282169 6.382645 9.394906 1.106463 10.890572 9.075564 9.356995 2.446778 9.960836 6.257704 11.827247 4.661847 10.455262 6.126387 13.069440 7.024656 9.148056 4.124499 13.682697 0.000000 2.126923 12.430371 4.657779 14.157594 7.040768 9.907665 4.291556 11.415646 8.717827 2.921034 11.302825 2.775068 12.214237 5.220617 12.449298 5.017810 10.715506 4.086840 13.190145 7.242157 9.450417 5.144575 13.287400 6.367939 9.832284 1.106511 11.652177 8.900688 9.279958 2.445189 10.630027 6.258329 12.709299 4.672410 11.079305 6.128043 14.137291 6.999999 9.548689 4.126766 14.820537 1.811446 0.000000 2.052963 13.327385 4.518181 14.871224 8.521905 11.089678 5.428133 12.381910 10.158437 4.006427 12.297795 3.339274 13.111342 6.129186 13.292686 6.356719 11.771537 4.413223 13.978913 8.688146 10.720727 5.717397 14.053307 7.722450 11.032601 1.099465 12.656344 10.364858 10.789140 3.747101 11.723678 7.218942 13.522004 6.097254 12.081461 6.570902 14.826089 8.269812 10.809920 3.708941 15.475350 1.805588 1.805558 0.000000 12.424725 2.134047 13.631457 4.654921 5.919027 7.348958 9.679341 4.235068 6.597115 10.264349 2.872994 11.571895 2.767889 10.564545 5.185405 8.373255 5.021300 12.313145 4.103392 6.647286 6.281200 11.844467 5.132637 7.867218 4.939347 12.033583 1.107323 7.655779 6.046262 9.795040 2.359749 10.360822 6.214721 7.873759 6.081706 12.589945 6.136787 8.508693 4.130087 13.877477 5.613529 11.219861 11.833769 12.963330 0.000000 11.125209 2.134600 12.453486 4.654632 5.477565 7.324226 8.718729 4.231136 6.605470 9.136500 2.869872 10.378783 2.766488 9.676157 5.181356 7.539616 5.015888 11.188490 4.101935 6.283389 6.275541 10.861910 5.129719 7.285432 4.939606 10.677384 1.107210 7.707604 6.291220 8.618302 2.352578 9.619130 6.210097 6.964219 6.071214 11.658668 6.133813 8.016611 4.139335 12.624721 5.612391 9.788937 10.576089 11.555720 1.810368 0.000000 12.819777 2.046414 14.232327 4.521029 7.050244 8.816769 10.490654 5.378834 8.088774 10.876108 3.953612 12.123755 3.316955 11.467343 6.109197 9.283533 6.359624 12.971007 4.436930 7.900756 7.768806 12.661595 5.722785 8.997353 6.393177 12.286880 1.099299 9.177737 7.620885 10.303171 3.651275 11.396469 7.196820 8.666678 7.397967 13.461644 6.608491 9.723195 5.595529 14.376355 5.503323 11.382161 12.155690 13.124717 1.805254 1.805477 0.000000 0.2815520 0.0543471 0.0517526 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. 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= 20503 NPrTT= 105738 LenC2= 14565 LenP2D= 43886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.53D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 277 278 278 278 278 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1261.41287678073 -1261.41576251584 -0.002885735116 -1261.73078404980 -0.315021533951 -1261.82226301356 -0.091478963768 -1261.87577231148 -0.053509297912 -1261.88145837831 -0.005686066832 -1261.88208988766 -0.000631509354 -1261.88216149519 -0.000071607530 -1261.88217487240 -0.000013377208 -1261.88208412775 0.000090744653 -1261.88209102139 -0.000006893641 -1261.88208710348 0.000003917909 -1261.88209182200 -0.000004718524 -1261.88209195550 -0.000000133492 -1261.88209195651 -0.000000001015 -1261.88209195647 0.000000000044 -1261.88209195650 -0.000000000032 -1261.88209196 17 1.257895565183e+03 -7.233301119273e+03 2.571016300646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.86497761e-02 7.61943853e-01 9.21999223e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027821312 0.030405027 -0.006325369 -0.028315674 0.020545158 0.007231495 0.002928945 0.023304017 -0.008335150 -0.011484820 0.024543235 0.016454269 0.021896807 -0.049067315 0.006733823 0.016549176 -0.014632624 -0.049180060 -0.030955941 -0.033102145 0.006971666 0.036304972 -0.024298645 -0.007062875 0.003180574 -0.002042420 0.009204578 0.002451194 -0.001558899 -0.001641150 -0.006510332 0.004593091 0.001793248 -0.014684124 -0.034183338 0.010632230 0.026787180 -0.000339500 0.009659015 -0.004979800 0.026018447 -0.009473702 -0.016023500 -0.005538594 -0.013511308 0.028691004 0.015471565 -0.004969259 -0.029082331 0.010463497 -0.011177381 -0.007068604 0.003573453 -0.001867721 -0.008924655 -0.009709478 -0.010204131 -0.010438264 0.042616043 -0.015355823 -0.020534745 0.018915213 0.036780924 -0.009404690 0.004094073 -0.002823223 0.005149996 -0.008984962 -0.005200883 -0.026300039 -0.016419359 0.008930756 0.029761912 -0.011336580 0.008473394 0.021735071 -0.006022005 0.005814200 0.004453449 0.015059146 0.013939328 -0.004923028 0.004791644 0.005819306 -0.002439046 -0.006082450 0.002065746 0.003908010 -0.002472508 0.001364024 0.002906998 0.002143178 0.002313164 -0.005102219 -0.004164161 -0.000190833 0.002818405 -0.004408621 -0.002954512 -0.000958428 -0.009561786 0.003222735 0.004062488 -0.006485071 -0.004416389 0.002162078 0.005748247 -0.002230249 -0.007445240 -0.000255227 -0.002575905 -0.002643224 0.008789050 -0.001369190 -0.003618372 0.003594471 0.008209659 0.019438147 0.001482950 0.002670445 -0.013762605 -0.002943829 -0.007149402 -0.004769890 -0.006910757 -0.002112463 -0.005950177 -0.004466622 0.004555278 0.004421636 0.004514798 -0.000921161 0.008095015 -0.002102789 -0.004506013 0.006020802 -0.007199596 0.001385745 -0.005225426 0.003622982 0.001329124 0.049180060 0.014638799 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1261.92938367443 -1261.92941216731 -0.000028492879 -1261.92940927196 0.000002895350 -1261.92941250042 -0.000003228460 -1261.92941255257 -0.000000052152 -1261.92941257115 -0.000000018576 -1261.92941257160 -0.000000000453 -1261.92941257174 -0.000000000137 -1261.92941257170 0.000000000043 -1261.92941257 9 1.255942701305e+03 -7.204066251762e+03 2.557818708440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819604 -18.807853 -18.802979 -18.799784 -18.742806 -18.742166 -9.984876 -9.982315 -9.981813 -9.981237 -9.981225 -9.977687 -9.971099 -9.954296 -9.928819 -9.926315 -9.925125 -9.923493 -9.922850 -9.921441 -9.918351 -9.918089 -9.917737 -9.917414 -9.905404 -9.903990 -9.900907 -1.001533 -0.992596 -0.974731 -0.972823 -0.936885 -0.932347 -0.795079 -0.792495 -0.734658 -0.731809 -0.704653 -0.701601 -0.697040 -0.682580 -0.668697 -0.649222 -0.642673 -0.601981 -0.590432 -0.567970 -0.563102 -0.540032 -0.528423 -0.514022 -0.510718 -0.492604 -0.475160 -0.472357 -0.458815 -0.448986 -0.442872 -0.436305 -0.433895 -0.428906 -0.419290 -0.415343 -0.412548 -0.404936 -0.396688 -0.394038 -0.385840 -0.378976 -0.377956 -0.374193 -0.373720 -0.359778 -0.356251 -0.351009 -0.342247 -0.333434 -0.329210 -0.323058 -0.322176 -0.320181 -0.313780 -0.313334 -0.312175 -0.308569 -0.307727 -0.302705 -0.294407 -0.286138 -0.251578 -0.249577 -0.225121 -0.216021 -0.203517 -0.191237 -0.189770 -0.188608 -0.109367 -0.096567 -0.043989 -0.042451 -0.030030 -0.019598 0.006025 0.015020 0.030225 0.033496 0.043154 0.072338 0.073698 0.080679 0.088220 0.088484 0.095324 0.103461 0.104757 0.106432 0.117928 0.123183 0.131394 0.139534 0.140724 0.144574 0.147204 0.151878 0.153160 0.157617 0.163038 0.165851 0.168658 0.174833 0.182618 0.186540 0.191095 0.194832 0.207391 0.213598 0.218297 0.227415 0.228425 0.233005 0.238582 0.245378 0.246853 0.253978 0.257546 0.260586 0.264824 0.267650 0.274238 0.278635 0.282996 0.285939 0.290196 0.295674 0.297086 0.298413 0.304354 0.309617 0.312323 0.324919 0.329810 0.334517 0.340269 0.342215 0.345972 0.347229 0.353013 0.356062 0.363538 0.365980 0.369150 0.373903 0.377211 0.381266 0.384737 0.388569 0.395365 0.399251 0.404299 0.410531 0.411003 0.412646 0.415694 0.423101 0.429019 0.441547 0.445878 0.451240 0.451488 0.466259 0.472518 0.478093 0.482823 0.492932 0.495043 0.496121 0.507166 0.519350 0.535674 0.535904 0.549393 0.551350 0.560644 0.566532 0.580567 0.586160 0.596396 0.605339 0.624759 0.629828 0.635910 0.644925 0.673335 0.677199 0.687791 0.692018 0.698618 0.701378 0.720780 0.731316 0.740766 0.751072 0.758032 0.769688 0.779362 0.797176 0.800256 0.814707 0.822277 0.827751 0.835965 0.846944 0.858923 0.872819 0.882715 0.896290 0.901730 0.914918 0.919911 0.935048 0.941848 0.949984 0.956745 0.977787 0.982759 0.989403 1.004732 1.025500 1.030183 1.036144 1.043418 1.046421 1.055776 1.069082 1.073822 1.077084 1.100738 1.106890 1.117018 1.137469 1.153555 1.156743 1.159370 1.176835 1.194940 1.218387 1.262636 1.273377 1.287122 1.301490 1.329736 1.337881 1.399709 1.416648 1.453796 1.506715 1.685778 1.688750 1.721079 1.729249 1.770382 1.781496 22.245927 22.299809 22.444498 22.481782 22.494034 22.508470 22.512060 22.526751 22.563598 22.566678 22.601468 22.614335 22.634923 22.655436 22.664759 22.706783 22.712716 22.744170 22.752346 22.778769 22.788822 41.505119 41.509911 41.533852 41.551675 41.552984 41.557590 29.116975 29.116625 29.116689 29.116282 29.117467 29.117389 15.956021 15.955606 15.956806 15.954856 15.956865 15.955411 15.958476 15.958169 15.954624 15.954413 15.953455 15.953868 15.954281 15.953798 15.954564 15.954111 15.954800 15.953157 15.953255 15.953216 15.953663 2.465109 2.521737 2.671748 2.611219 2.580376 2.648098 1.567930 1.567478 1.669509 1.649029 1.676637 1.667142 1.677953 1.701855 1.626213 1.682273 1.641165 1.687953 1.646579 1.512043 1.570398 1.707527 1.657600 1.587738 1.479749 1.591563 1.527266 1.585548 1.464990 1.497842 1.457573 1.404765 1.188802 1.365942 1.178985 1.371726 1.252918 1.348801 1.457302 1.446945 1.494226 1.395233 1.257027 1.287527 1.637573 1.736370 1.561391 1.566489 1.674048 1.636371 1.434123 1.494978 1.704674 1.828355 1.817614 1.925125 1.759214 1.793290 1.805066 1.656073 1.627327 2.219408 1.468133 1.507250 1.524133 1.575029 2.314635 1.803993 1.907657 2.188154 1.727856 1.665562 1.527050 1.561041 1.787522 1.879971 1.922624 1.643973 1.712694 1.801920 1.808229 1.498652 1.484563 1.220641 1.596558 1.568373 1.230396 1.465574 1.582553 1.818640 1.330448 1.354322 1.383856 1.373695 1.591500 1.389625 1.725774 1.169974 1.755331 1.674974 1.627420 1.193782 1.478713 1.661180 1.782561 1.597310 1.657992 1.639244 1.581601 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13228 0.85946 0.93617 0.90619 1.20064 1.00713 1.23250 0.41577 0.21119 0.42723 1.13234 0.85934 0.94786 0.90161 1.21092 1.13541 1.08075 0.38583 0.33178 0.25213 1.13230 0.85944 0.94953 0.89847 1.09765 1.14731 1.21113 0.33393 0.33925 0.44481 1.13233 0.85940 0.95299 0.89689 1.09368 1.20156 1.15401 0.32378 0.42927 0.34669 1.13254 0.85917 0.97481 0.86326 1.19459 1.10833 1.06209 0.42180 0.28240 0.34717 1.13254 0.85916 0.97608 0.86223 1.19976 1.04982 1.11418 0.42294 0.29233 0.32578 1.17434 0.81393 0.75312 0.43227 0.86917 0.89205 0.85040 -0.02416 -0.30338 0.00109 1.17434 0.81392 0.75410 0.42681 0.87137 0.86732 0.87413 -0.02100 -0.13934 -0.17771 1.17424 0.81406 0.72490 0.72671 0.89504 0.90635 0.89736 0.18322 0.15691 0.16631 1.17431 0.81399 0.74461 0.56466 0.86737 0.91556 0.85360 0.17628 0.16346 0.23385 1.17428 0.81396 0.74178 0.58105 0.87398 0.87164 0.89667 0.19195 0.15806 0.21100 1.17437 0.81393 0.76404 0.32661 0.86208 0.79427 0.90170 0.07649 -0.02733 0.09690 1.17439 0.81391 0.76936 0.32219 0.90462 0.80208 0.84278 0.07562 0.07889 0.00288 1.17437 0.81402 0.75042 0.56872 0.87072 0.91323 0.82927 0.16062 0.15411 0.15507 1.17438 0.81403 0.75209 0.55919 0.85926 0.87873 0.87256 0.15287 0.19936 0.15367 1.17445 0.81387 0.76136 0.56010 0.84754 0.93428 0.80481 0.07144 0.15759 0.16821 1.17445 0.81386 0.76140 0.56454 0.84632 0.86059 0.87937 0.07486 0.16881 0.15997 1.17441 0.81396 0.77319 0.33249 0.79451 0.93998 0.80749 0.06386 0.04499 0.12243 1.17442 0.81394 0.77305 0.33771 0.78812 0.84550 0.90153 0.06899 0.07030 0.07056 1.17464 0.81385 0.78835 0.36480 0.83685 0.84833 0.76959 0.09453 0.01044 0.12516 1.17465 0.81385 0.78843 0.36358 0.83455 0.80021 0.81963 0.09505 0.09410 0.04712 1.17434 0.81409 0.74915 0.54196 0.87055 0.89944 0.86202 0.09920 0.12574 0.19223 1.17431 0.81411 0.74266 0.54382 0.89004 0.86803 0.88219 0.18468 0.09268 0.17425 1.17435 0.81397 0.74894 0.55121 0.86347 0.92474 0.83593 0.10322 0.11647 0.17465 1.17435 0.81396 0.74915 0.54647 0.86414 0.86877 0.89253 0.09727 0.15442 0.13845 1.17436 0.81431 0.74923 0.68837 0.97319 0.77089 0.88744 0.20675 0.10631 0.15142 1.17435 0.81430 0.74869 0.69091 0.89312 0.95887 0.78345 0.16054 0.20943 0.10426 0.50651 0.25033 0.50584 0.25008 0.51350 0.23685 0.51531 0.23068 0.51587 0.24302 0.51454 0.24408 0.51074 0.22515 0.51018 0.22058 0.51027 0.23295 0.51275 0.26302 0.51416 0.24348 0.51428 0.24357 0.47028 0.14449 0.48394 0.15575 0.51111 0.25801 0.51110 0.25813 0.51241 0.24119 0.51135 0.26424 0.51112 0.26139 0.51248 0.23787 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 O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.328561 -0.237968 -0.413817 -0.390583 -0.246152 -0.234827 0.541181 0.556075 -0.645100 -0.507684 -0.514373 0.216942 0.213265 -0.390564 -0.416127 -0.293647 -0.304162 0.132694 0.155879 0.173454 0.168824 -0.328718 -0.366773 -0.306946 -0.299497 -0.522269 -0.537926 0.243154 0.244080 0.249653 0.254007 0.241109 0.241379 0.264103 0.269242 0.256781 0.224223 0.242365 0.242149 0.385235 0.360310 0.230878 0.230768 0.246397 0.224410 0.227488 0.249649 0.00000 2.02615569e-01 -1.65083824e+00 -2.65667031e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5150 -4.1960 -0.6753 4.2811 -125.5853 -154.7017 -153.0620 -23.4355 15.8774 -2.3247 18.8644 -10.2520 -8.6123 -23.4355 15.8774 -2.3247 -50.3576 -185.5906 -41.1816 103.7815 -139.5861 -97.0965 -119.1716 -34.6463 9.4925 22.1015 -20046.7649 -3087.8490 -2014.3934 -1387.7481 1905.4404 -135.6020 -150.5359 696.2659 -100.3490 -3747.9347 -3484.9556 -722.3644 -43.6624 125.7491 65.6583 0 -1261.9294126 7.535E-9 2.164E-5 14.0252052,-7.6221404,-6.4030648,-17.4236965,11.8044882,-1.72833 C01 [X(C21H20O6)] 0.2026156 -1.6508382 -0.265667 @ -0.000027242 -0.000012398 -0.000008833 0.000021343 -0.000016135 -0.000013075 0.000003409 0.000002478 0.000001250 -0.000006929 0.000002392 -0.000004084 -0.000005714 0.000051011 -0.000030540 0.000000061 0.000017353 -0.000047088 -0.000014330 -0.000001906 0.000015766 0.000005234 -0.000006800 0.000010567 -0.000132868 0.000027011 -0.000040704 0.000005696 -0.000006796 -0.000005274 -0.000000459 -0.000001431 -0.000010042 0.000022491 0.000000076 0.000002822 -0.000013205 0.000014506 -0.000003926 0.000006833 -0.000000940 -0.000003281 -0.000000867 0.000000587 0.000002396 0.000020142 -0.000010632 -0.000010375 0.000001996 -0.000005917 0.000011609 -0.000003310 0.000007373 0.000008658 0.000003870 0.000008113 0.000005725 0.000051758 -0.000104981 0.000023707 0.000046998 -0.000005444 0.000115510 -0.000005197 0.000001887 0.000006073 0.000003869 0.000008646 -0.000004846 0.000006933 0.000035209 0.000004101 -0.000003838 0.000017176 -0.000025771 0.000013180 0.000014922 -0.000001589 -0.000014445 0.000010767 -0.000007227 0.000012201 -0.000005139 0.000006266 0.000024809 0.000001376 0.000008257 -0.000006747 -0.000002486 -0.000000149 0.000001919 -0.000001385 0.000003022 -0.000002263 0.000000217 0.000004995 0.000001475 0.000003406 -0.000000166 -0.000003397 -0.000006327 -0.000001259 0.000001000 0.000000882 0.000001126 0.000001785 0.000000687 0.000003898 0.000001083 0.000006668 -0.000001593 -0.000008891 -0.000018619 0.000003070 -0.000000749 -0.000009651 0.000003052 0.000001792 -0.000002460 0.000000305 0.000002031 0.000007407 -0.000004089 -0.000000434 -0.000004441 -0.000005528 -0.000005878 -0.000005409 -0.000000475 -0.000001092 -0.000003694 0.000000131 0.000001830 -0.000001437 -0.000003771 -0.000002856 -0.000004206 -0.000005511 -0.000003028 -0.000001516 -0.000003108 348.22109999999975 AuxInfo=1/0/N:26,27,16,17,14,15,24,25,22,23,10,11,9,7,8,20,21,18,19,12,13,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:47OOOOO1O1C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s8;s1s10;s2s11;s7;s8;s7;s8;s3s12;s4s13;s5s9;s6s9;s14s18;s15s19;s16s20;s17s21;s1;s2;s9;s9;s10;s11;s14;s15;s16;s17;s22;s23;s24;s25;s3;s4;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000002889 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C21H20O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 348.22109999999975 0 1 AuxInfo=1/0/N:26,27,16,17,14,15,24,25,22,23,10,11,9,7,8,20,21,18,19,12,13,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:47OOOOO1O1C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s8;s1s10;s2s11;s7;s8;s7;s8;s3s12;s4s13;s5s9;s6s9;s14s18;s15s19;s16s20;s17s21;s1;s2;s9;s9;s10;s11;s14;s15;s16;s17;s22;s23;s24;s25;s3;s4;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31371.inp" -scrdir="/scratch/" chk=000002889-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 000002889 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000299 0.000071 0.073284 0.025186 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.136030e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2128.3754330345 310 728 310 97 97 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 0 348.22109999999975 AuxInfo=1/0/N:26,27,16,17,14,15,24,25,22,23,10,11,9,7,8,20,21,18,19,12,13,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:47OOOOO1O1C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s8;s1s10;s2s11;s7;s8;s7;s8;s3s12;s4s13;s5s9;s6s9;s14s18;s15s19;s16s20;s17s21;s1;s2;s9;s9;s10;s11;s14;s15;s16;s17;s22;s23;s24;s25;s3;s4;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.762719 0.000000 2.668311 13.837307 0.000000 14.158826 2.663151 14.905064 0.000000 7.570819 7.063735 8.579758 9.029243 0.000000 9.511357 7.780786 9.285083 8.597185 4.446375 0.000000 3.793788 10.196092 4.235948 11.608608 4.352853 5.795379 0.000000 11.277595 3.781295 11.693392 4.245272 5.607552 4.357569 8.117819 0.000000 8.825458 7.618814 9.150075 9.139303 2.445470 2.448120 5.106244 5.106097 0.000000 2.514055 10.751946 3.720907 12.246208 5.130681 7.145603 1.430577 9.059412 6.317497 0.000000 11.402419 2.488345 12.132379 3.700935 5.444270 5.319312 8.413228 1.429594 5.469909 9.207691 0.000000 1.409478 11.942905 2.440673 13.302429 6.516152 8.153658 2.455661 10.175952 7.550425 1.401348 10.397902 0.000000 12.347330 1.395122 13.176062 2.412538 6.663356 6.676100 9.577732 2.470724 6.861793 10.267916 1.405993 11.427227 0.000000 4.220133 10.968565 3.709382 12.145966 5.318953 5.675701 1.425916 8.487845 5.480610 2.455684 8.999768 2.818632 10.203625 0.000000 12.144328 4.227832 12.389816 3.746148 6.959453 5.138549 9.088416 1.420686 6.315838 10.031917 2.449329 11.051540 2.836334 9.322665 0.000000 4.995270 9.055608 5.695998 10.630165 2.895308 4.919095 1.460852 7.073003 3.840785 2.481883 7.269584 3.772972 8.476802 2.539102 8.172216 0.000000 10.510859 5.024720 10.757365 5.705609 4.772189 2.900037 7.118086 1.460563 3.842886 8.198472 2.537698 9.314995 3.821798 7.379937 2.478882 6.070631 0.000000 2.361449 12.600815 1.391281 13.765551 7.190579 8.057819 2.844683 10.463707 7.798041 2.454721 10.868799 1.427098 11.948039 2.436629 11.235186 4.304891 9.506211 0.000000 13.144553 2.390819 13.793398 1.396094 7.840771 7.201171 10.411780 2.850463 7.802446 11.136132 2.452017 12.212836 1.434589 10.903086 2.447407 9.413887 4.310345 12.625524 0.000000 7.462948 7.629624 8.076925 9.326282 1.273076 3.416774 3.880722 5.522946 1.540320 4.950706 5.684723 6.256890 7.012313 4.561768 6.785242 2.484300 4.424102 6.692573 8.045385 0.000000 9.309203 6.926884 9.441357 8.079031 3.367681 1.270890 5.595447 3.881413 1.544604 6.852508 4.556616 8.006986 5.958133 5.790666 4.950298 4.472517 2.485554 8.133738 6.699133 2.529657 0.000000 3.675082 12.143017 2.428220 13.214270 6.673536 6.909982 2.466581 9.676312 6.874255 2.837316 10.219780 2.454225 11.374430 1.406308 10.417090 3.821519 8.609822 1.409592 12.005228 5.962896 7.127564 0.000000 13.039124 3.693158 13.415232 2.471373 7.954388 6.531595 10.178872 2.459383 7.556004 11.016681 2.823173 12.028167 2.460847 10.491227 1.408345 9.266034 3.779731 12.284350 1.411082 7.934333 6.264796 11.553391 0.000000 6.286573 8.617404 6.656138 10.119479 2.425676 3.651810 2.547637 6.275742 2.558771 3.793465 6.610758 4.993713 7.919203 3.088050 7.392217 1.374238 5.115180 5.283564 8.828861 1.477428 3.217798 4.491810 8.585222 0.000000 9.794865 5.455771 10.174003 6.653362 3.505826 2.426275 6.277631 2.547356 2.559001 7.377795 3.082254 8.583267 4.486141 6.663064 3.788711 5.085518 1.374144 8.858686 5.289506 3.156221 1.477536 7.984494 4.998325 4.053875 0.000000 1.465098 12.442983 4.132147 14.010199 7.452989 10.011342 4.365922 11.380620 9.059475 2.936830 11.320950 2.460435 12.184897 5.160915 12.320834 5.258385 10.729824 3.716088 13.071270 7.592161 9.629921 4.908831 13.123599 6.625502 9.963194 0.000000 12.199796 1.466466 13.468470 4.129270 6.240657 7.735957 9.677958 4.312603 7.114359 10.163722 2.883150 11.419680 2.442995 10.586987 5.131916 8.458006 5.261111 12.191966 3.734047 6.994843 6.711756 11.803009 4.902625 8.086469 5.315643 11.770438 0.000000 8.910864 8.678448 8.995652 10.102672 3.259133 2.536898 5.158580 5.978501 1.102795 6.451586 6.471590 7.589889 7.872488 5.316741 7.092582 4.064546 4.622934 7.687426 8.744816 2.190142 2.153668 6.661336 8.392613 2.732693 3.459970 9.271331 8.201826 0.000000 9.590775 7.315241 10.094393 9.009812 2.544863 3.228746 5.967233 5.177625 1.103553 7.080544 5.337703 8.372127 6.681861 6.469347 6.461572 4.612296 4.075380 8.726310 7.720550 2.150703 2.184668 7.870298 7.613154 3.451602 2.752528 9.697742 6.695570 1.811308 0.000000 2.815027 10.362789 4.613983 12.021192 4.844169 7.513635 2.181822 9.038584 6.419170 1.095311 9.015437 2.176703 10.013100 3.444963 10.083206 2.671658 8.284997 3.453412 10.968747 4.941099 7.042014 3.932562 10.988763 4.044541 7.412261 2.652140 9.669063 6.685215 7.048863 0.000000 10.892241 2.760983 11.772358 4.577220 4.565787 5.190636 7.888359 2.181287 4.860225 8.646581 1.093320 9.903763 2.166926 8.595157 3.437993 6.651573 2.765701 10.466493 3.444992 4.966656 4.222600 9.864794 3.916468 6.022762 2.783725 10.734680 2.557261 5.919158 4.617527 8.375840 0.000000 5.313128 10.770251 4.585490 11.849550 5.211705 4.819134 2.187336 8.008041 4.891346 3.451265 8.648967 3.912748 9.908319 1.094157 8.805191 2.783741 6.799942 3.422098 10.556356 4.247974 5.098525 2.160333 10.045975 2.808579 6.112955 6.238812 10.457024 4.608175 5.938879 4.353642 8.296605 0.000000 12.241963 5.322842 12.249311 4.637991 7.368882 4.868111 9.131093 2.178928 6.435968 10.153465 3.443845 11.098536 3.931717 9.196393 1.095384 8.314622 2.680532 11.142233 3.437191 7.009876 4.956725 10.235359 2.171813 7.472369 4.053936 12.545535 6.205651 7.078719 6.704109 10.320797 4.345008 8.594463 0.000000 5.061538 8.652612 6.242732 10.422647 2.509557 5.542755 2.189135 7.125273 4.145988 2.647842 7.102658 4.046870 8.233081 3.496246 8.303077 1.101089 6.277488 4.878470 9.274829 2.624088 4.875662 4.655384 9.293039 2.097016 5.244130 5.009245 7.924714 4.559446 4.707131 2.364745 6.382278 3.866770 8.584535 0.000000 10.680785 5.943621 10.653406 6.258449 5.441770 2.523359 7.249732 2.184331 4.157279 8.415063 3.493473 9.433753 4.654740 7.297234 2.644207 6.346059 1.100579 9.459593 4.877377 4.865575 2.632380 8.458177 4.050734 5.329436 2.100543 11.042174 6.303616 4.724646 4.562517 8.638608 3.848623 6.608500 2.373293 6.724560 0.000000 4.519281 12.823624 2.643378 13.742660 7.492332 7.152397 3.465698 10.139134 7.399860 3.930628 10.804345 3.437034 11.971989 2.187712 10.783415 4.722528 9.027772 2.157855 12.514492 6.663475 7.547770 1.093606 11.953646 5.189144 8.487521 5.848048 12.565532 7.078987 8.438518 5.025926 10.521696 2.510242 10.494775 5.635596 8.748238 0.000000 13.781110 4.562092 14.038589 2.726740 8.982050 7.252869 10.987469 3.452801 8.485592 11.829506 3.920770 12.776672 3.454329 11.213078 2.176744 10.150837 4.654729 12.961975 2.172229 8.899791 7.126047 12.212356 1.097606 9.472109 5.944311 13.917430 5.867358 9.268016 8.588305 11.850577 5.014068 10.744572 2.503072 10.230257 4.730927 12.547518 0.000000 6.644816 9.161089 6.571702 10.450780 3.363016 3.142644 2.864086 6.433064 2.675511 4.265153 6.984816 5.271743 8.329162 2.864865 7.428618 2.166414 5.143412 5.264708 9.115417 2.200245 3.096783 4.230923 8.706448 1.096339 4.206355 7.191153 8.757920 2.504692 3.721648 4.743282 6.519691 2.218664 7.349277 3.098347 5.132132 4.724852 9.521804 0.000000 9.739373 4.954784 10.397654 6.558893 2.930748 3.361053 6.344724 2.866381 2.668305 7.316291 2.858765 8.603479 4.223039 6.947513 4.259809 5.030625 2.168057 9.047362 5.273567 2.984795 2.197931 8.299255 5.275765 4.136609 1.096744 9.749615 4.559917 3.726475 2.546112 7.191226 2.194178 6.528877 4.751362 4.961352 3.102069 8.915293 6.308831 4.546475 0.000000 2.110145 14.088750 0.995281 15.229214 8.901070 9.984384 4.645738 12.172972 9.701507 3.834182 12.516146 2.438475 13.510248 4.387555 12.898963 6.073783 11.304030 1.951037 14.164952 8.526380 10.045719 3.242675 13.867912 7.161609 10.698256 3.506087 13.669950 9.612835 10.598281 4.551152 12.121350 5.353213 12.823767 6.466192 11.273862 3.607212 14.510362 7.206555 10.839547 0.000000 14.708116 3.649513 15.328959 0.990439 9.784465 8.991325 12.169631 4.713816 9.753295 12.834622 4.421941 13.839635 3.254618 12.620428 3.929434 11.251148 6.148492 14.229261 1.974199 9.994407 8.594733 13.645064 2.531250 10.718181 7.219802 14.623297 5.115977 10.672908 9.680968 12.668425 5.381272 12.290127 4.649478 11.110633 6.553653 14.114275 2.361208 10.974691 7.246635 15.680056 0.000000 2.126973 11.531212 4.656026 13.069680 7.021086 9.648127 4.293939 10.637033 8.742669 2.922166 10.518657 2.775209 11.310757 5.221799 11.552135 5.020746 10.093374 4.086299 12.180320 7.251264 9.208795 5.144289 12.282169 6.382645 9.394906 1.106463 10.890573 9.075564 9.356995 2.446778 9.960837 6.257703 11.827246 4.661848 10.455262 6.126386 13.069440 7.024656 9.148057 4.124499 13.682698 0.000000 2.126923 12.430371 4.657779 14.157594 7.040769 9.907665 4.291556 11.415647 8.717828 2.921035 11.302825 2.775068 12.214238 5.220617 12.449299 5.017810 10.715506 4.086840 13.190145 7.242158 9.450418 5.144576 13.287400 6.367939 9.832285 1.106510 11.652177 8.900688 9.279959 2.445189 10.630028 6.258330 12.709299 4.672410 11.079305 6.128043 14.137291 6.999999 9.548689 4.126766 14.820538 1.811446 0.000000 2.052963 13.327386 4.518181 14.871224 8.521905 11.089678 5.428133 12.381910 10.158437 4.006427 12.297795 3.339274 13.111342 6.129185 13.292687 6.356719 11.771536 4.413222 13.978913 8.688145 10.720726 5.717397 14.053308 7.722449 11.032601 1.099465 12.656345 10.364858 10.789140 3.747101 11.723678 7.218941 13.522003 6.097254 12.081460 6.570902 14.826089 8.269812 10.809920 3.708941 15.475351 1.805588 1.805558 0.000000 12.424725 2.134047 13.631457 4.654921 5.919027 7.348958 9.679341 4.235068 6.597115 10.264349 2.872995 11.571895 2.767889 10.564545 5.185405 8.373255 5.021301 12.313145 4.103392 6.647286 6.281200 11.844467 5.132637 7.867218 4.939348 12.033583 1.107322 7.655779 6.046262 9.795040 2.359749 10.360822 6.214721 7.873759 6.081706 12.589946 6.136786 8.508693 4.130087 13.877477 5.613529 11.219862 11.833769 12.963331 0.000000 11.125208 2.134600 12.453486 4.654632 5.477564 7.324226 8.718729 4.231136 6.605469 9.136499 2.869872 10.378783 2.766488 9.676157 5.181356 7.539616 5.015888 11.188490 4.101936 6.283389 6.275541 10.861910 5.129719 7.285431 4.939606 10.677384 1.107211 7.707604 6.291220 8.618301 2.352578 9.619130 6.210096 6.964219 6.071214 11.658667 6.133813 8.016610 4.139334 12.624721 5.612391 9.788937 10.576089 11.555720 1.810368 0.000000 12.819776 2.046414 14.232326 4.521029 7.050243 8.816768 10.490653 5.378833 8.088774 10.876108 3.953613 12.123754 3.316954 11.467342 6.109197 9.283533 6.359624 12.971006 4.436930 7.900756 7.768806 12.661594 5.722786 8.997352 6.393177 12.286879 1.099299 9.177736 7.620885 10.303170 3.651275 11.396468 7.196819 8.666678 7.397967 13.461643 6.608490 9.723195 5.595529 14.376355 5.503323 11.382161 12.155690 13.124716 1.805254 1.805477 0.000000 C21H20O6 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 0 348.22109999999975 AuxInfo=1/0/N:26,27,16,17,14,15,24,25,22,23,10,11,9,7,8,20,21,18,19,12,13,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:47OOOOO1O1C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s8;s1s10;s2s11;s7;s8;s7;s8;s3s12;s4s13;s5s9;s6s9;s14s18;s15s19;s16s20;s17s21;s1;s2;s9;s9;s10;s11;s14;s15;s16;s17;s22;s23;s24;s25;s3;s4;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2815520 0.0543471 0.0517526 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 105738 LenC2= 14565 LenP2D= 43886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.53D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 276 276 277 278 278 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1261.49576723484 -1261.63411033294 -0.138343098097 -1261.75335129395 -0.119240961013 -1259.37622449278 2.377126801164 -1261.41729599595 -2.041071503166 -1259.91773747456 1.499558521388 -1261.85891741495 -1.941179940389 -1261.75012510874 0.108792306215 -1261.91627469644 -0.166149587699 -1261.92754258687 -0.011267890435 -1261.92944462985 -0.001902042979 -1261.92953246222 -0.000087832370 -1261.92953849523 -0.000006033005 -1261.92929382110 0.000244674128 -1261.92929788414 -0.000004063040 -1261.92929373264 0.000004151495 -1261.92930116591 -0.000007433268 -1261.92930150137 -0.000000335463 -1261.92930151847 -0.000000017091 -1261.92930151902 -0.000000000549 -1261.92930151915 -0.000000000140 -1261.92930151912 0.000000000031 -1261.92930152 22 1.255943056915e+03 -7.204066748124e+03 2.557818956656e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311176 IEndB= 311176 NGot= 939524096 MDV= 939325971 LenX= 939325971 LenY= 939229430 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523312 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 570000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 1.83D+03 2.20D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 5.62D+02 5.72D+00. 141 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 1.55D+00 9.18D-02. 141 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 1.12D-03 2.44D-03. 109 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 1.33D-07 2.46D-05. 12 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 1.01D-11 2.85D-07. 3 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 2.80D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 688 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 326.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 477.491 16.667 262.889 -11.137 -18.217 237.663 868.964 87.720 559.399 -74.066 -42.920 519.455 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5736.300S 2017-04-13T02:30:13.000+02:00 -18.81960 -18.80785 -18.80298 -18.79978 -18.74280 -18.74217 -9.98487 -9.98231 -9.98181 -9.98123 -9.98122 -9.97767 -9.97111 -9.95430 -9.92882 -9.92631 -9.92511 -9.92351 -9.92285 -9.92143 -9.91835 -9.91809 -9.91773 -9.91741 -9.90542 -9.90397 -9.90090 -1.00153 -0.99259 -0.97473 -0.97282 -0.93688 -0.93234 -0.79506 -0.79249 -0.73466 -0.73180 -0.70465 -0.70160 -0.69704 -0.68258 -0.66869 -0.64922 -0.64267 -0.60198 -0.59043 -0.56797 -0.56310 -0.54003 -0.52842 -0.51401 -0.51071 -0.49260 -0.47515 -0.47236 -0.45882 -0.44899 -0.44287 -0.43630 -0.43390 -0.42890 -0.41929 -0.41534 -0.41255 -0.40493 -0.39669 -0.39403 -0.38584 -0.37898 -0.37796 -0.37420 -0.37372 -0.35978 -0.35625 -0.35101 -0.34225 -0.33343 -0.32921 -0.32306 -0.32218 -0.32018 -0.31378 -0.31333 -0.31217 -0.30857 -0.30773 -0.30270 -0.29440 -0.28614 -0.25157 -0.24958 -0.22512 -0.21602 -0.20352 -0.19124 -0.18977 -0.18861 -0.10937 -0.09657 -0.04400 -0.04245 -0.03003 -0.01960 0.00603 0.01502 0.03022 0.03349 0.04316 0.07234 0.07370 0.08068 0.08822 0.08849 0.09533 0.10346 0.10475 0.10643 0.11792 0.12317 0.13139 0.13953 0.14072 0.14457 0.14720 0.15188 0.15316 0.15761 0.16304 0.16584 0.16867 0.17483 0.18262 0.18654 0.19109 0.19484 0.20736 0.21363 0.21829 0.22743 0.22843 0.23299 0.23857 0.24531 0.24687 0.25399 0.25752 0.26057 0.26480 0.26762 0.27425 0.27864 0.28299 0.28594 0.29018 0.29565 0.29708 0.29836 0.30433 0.30959 0.31230 0.32491 0.32981 0.33451 0.34031 0.34220 0.34595 0.34720 0.35303 0.35606 0.36355 0.36596 0.36913 0.37390 0.37720 0.38124 0.38475 0.38856 0.39537 0.39928 0.40431 0.41053 0.41099 0.41267 0.41572 0.42311 0.42903 0.44158 0.44586 0.45127 0.45151 0.46625 0.47253 0.47810 0.48282 0.49294 0.49505 0.49613 0.50720 0.51935 0.53570 0.53593 0.54939 0.55138 0.56068 0.56653 0.58059 0.58616 0.59640 0.60535 0.62480 0.62984 0.63592 0.64495 0.67332 0.67721 0.68780 0.69203 0.69863 0.70142 0.72078 0.73133 0.74078 0.75108 0.75803 0.76969 0.77937 0.79718 0.80028 0.81469 0.82228 0.82775 0.83598 0.84694 0.85892 0.87282 0.88272 0.89630 0.90172 0.91489 0.91990 0.93504 0.94185 0.94996 0.95673 0.97778 0.98276 0.98939 1.00472 1.02551 1.03019 1.03617 1.04338 1.04641 1.05576 1.06906 1.07379 1.07709 1.10071 1.10687 1.11705 1.13746 1.15352 1.15673 1.15937 1.17682 1.19490 1.21838 1.26264 1.27340 1.28713 1.30147 1.32972 1.33786 1.39965 1.41666 1.45379 1.50669 1.68580 1.68874 1.72110 1.72925 1.77042 1.78152 22.24593 22.29981 22.44450 22.48178 22.49402 22.50847 22.51206 22.52675 22.56360 22.56668 22.60147 22.61434 22.63492 22.65544 22.66476 22.70679 22.71272 22.74417 22.75235 22.77877 22.78883 41.50512 41.50990 41.53385 41.55168 41.55299 41.55759 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 O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.328616 -0.238063 -0.413812 -0.390560 -0.246149 -0.234813 0.541204 0.555732 -0.644994 -0.507846 -0.514416 0.217209 0.213700 -0.390504 -0.416129 -0.293893 -0.304004 0.132745 0.155866 0.173531 0.168804 -0.328737 -0.366833 -0.307009 -0.299495 -0.522372 -0.537899 0.243126 0.244024 0.249670 0.253969 0.241101 0.241372 0.264130 0.269269 0.256785 0.224249 0.242416 0.242088 0.385235 0.360308 0.230909 0.230790 0.246413 0.224370 0.227465 0.249661 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O O C C C C C C C C C C C C C C C C C C C C C -0.328616 -0.238063 -0.028577 -0.030252 -0.246149 -0.234813 0.541204 0.555732 -0.157844 -0.258176 -0.260446 0.217209 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.9621 7.8469 12.3850 30.0030 45.3552 65.0978 66.3006 81.4324 85.0922 90.2046 100.1910 130.0022 146.3857 171.2600 174.5272 176.7757 189.9697 218.0530 219.7386 221.4196 237.5982 270.5236 277.0602 283.1743 287.0409 325.8318 339.4297 368.4097 383.9758 398.2826 430.3806 447.2018 449.4918 458.8710 474.3472 486.4765 505.8852 530.6852 532.2897 544.3642 555.4609 571.1152 578.7960 605.1152 620.8087 646.6018 709.1275 726.9908 734.7064 735.8558 765.8836 785.9306 791.2268 803.8668 824.0789 852.2521 865.4556 881.0562 887.8091 905.9025 910.2278 918.1638 923.7826 934.2008 950.7447 950.9699 1001.6635 1003.9206 1008.5962 1009.5925 1056.1753 1089.4267 1111.4244 1111.9330 1116.3831 1129.9714 1150.3830 1152.3966 1167.9024 1169.5180 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