Gaussian 09 GINC-KIMIK2034 CBGUSER 000050715 EM64L-G09RevD.01 16-May-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 276.2047999999998 0 1 AuxInfo=1/0/N:10,15,13,14,11,12,18,19,21,22,6,5,7,9,8,17,20,16,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,21.1/rA:44OO1NNCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6;s1s7;s3;s8;s8;s11;s12;s13s14;s1s2;s16;s17;s17;s4;s18s20;s19s20;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s18;s19;s21;s22;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6143.inp" -scrdir="/scratch/" chk=000050715.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 000050715 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 9 16 16 5 7 10 20 43 44 6 23 24 8 25 26 9 27 28 11 12 29 30 31 32 33 13 34 14 35 15 36 15 37 38 17 18 19 21 39 22 40 21 22 41 42 1.4215 1.3618 1.2213 1.4624 1.4626 1.4625 1.4104 1.0114 1.0113 1.5279 1.0985 1.098 1.5093 1.0986 1.0946 1.5204 1.0983 1.0933 1.3861 1.3862 1.097 1.0944 1.0961 1.097 1.094 1.3948 1.0862 1.3949 1.0864 1.3947 1.0862 1.3949 1.0861 1.0861 1.4847 1.3798 1.38 1.3949 1.0859 1.3948 1.0859 1.3949 1.395 1.087 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 7 20 20 43 3 3 3 6 6 23 5 5 5 8 8 25 3 3 3 9 9 27 6 6 11 1 1 1 7 7 29 3 3 3 31 31 32 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 1 1 2 16 16 18 17 17 21 17 17 22 4 4 21 18 18 20 19 19 20 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 16 7 10 10 43 44 44 6 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 11 12 12 7 29 30 29 30 30 31 32 33 32 33 33 13 34 34 14 35 35 15 36 36 15 37 37 14 38 38 2 17 17 18 19 19 21 39 39 22 40 40 21 22 22 20 41 41 20 42 42 116.0545 110.4583 110.4623 110.4478 120.0336 120.0385 119.9278 110.9577 111.0767 109.4309 110.1032 108.4413 106.701 113.1014 110.1811 112.6074 109.1816 105.682 105.7246 110.6723 112.0562 112.6848 110.1264 104.6893 106.2818 119.3608 119.368 121.2713 108.7379 109.3952 107.131 110.4376 111.8008 109.2575 112.5118 110.3919 111.961 107.5823 109.2328 104.7894 119.3653 121.1593 119.4753 119.3545 121.2232 119.422 120.0021 120.0019 119.996 120.0029 120.004 119.993 120.0039 119.9985 119.9976 125.9659 110.7661 123.2679 118.9017 118.9039 122.1944 118.9007 121.7716 119.3273 118.9067 122.5217 118.5665 120.0018 120.0024 119.9959 120.0065 119.3007 120.6928 119.9958 119.3233 120.6806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 9 9 7 7 7 10 10 10 5 5 5 10 10 10 5 5 5 7 7 7 43 43 44 44 3 3 3 23 23 23 24 24 24 5 5 25 25 26 26 3 3 3 27 27 27 28 28 28 6 6 12 12 6 6 11 11 8 8 34 34 8 8 35 35 11 11 36 36 12 12 37 37 1 1 2 2 16 16 19 19 16 16 18 18 17 17 39 39 17 17 40 40 4 4 22 22 4 4 21 21 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 9 9 9 16 16 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 20 20 20 20 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 7 29 30 2 17 6 23 24 6 23 24 9 27 28 9 27 28 31 32 33 31 32 33 21 22 21 22 8 25 26 8 25 26 8 25 26 11 12 11 12 11 12 1 29 30 1 29 30 1 29 30 13 34 13 34 14 35 14 35 15 36 15 36 15 37 15 37 14 38 14 38 13 38 13 38 18 19 18 19 21 39 21 39 22 40 22 40 20 41 20 41 20 42 20 42 18 41 18 41 19 42 19 42 -179.9967 -59.3103 59.0104 -0.0095 -179.9405 60.4514 -62.373 -179.924 -177.0565 60.1191 -57.4319 -175.7301 60.9243 -58.8921 61.7694 -61.5763 178.6073 -70.6629 49.5305 165.8603 51.8353 172.0288 -71.6414 179.9581 -0.0524 0.0482 -179.9623 178.0941 55.5901 -62.1737 -58.5206 178.9755 61.2117 57.8795 -64.6245 177.6117 -89.982 90.0053 33.0771 -146.9357 146.387 -33.6258 179.2637 59.222 -62.6575 -56.2829 -176.3247 61.7959 57.5927 -62.449 175.6716 179.9882 0.1221 0.0012 -179.8648 -179.9805 -0.175 0.0065 179.812 -0.0075 -179.9634 179.8609 -0.0951 -0.0079 179.9435 -179.8169 0.1344 0.006 -179.9714 179.962 -0.0154 0.0017 179.9791 -179.9497 0.0277 149.9448 -30.0345 -29.9885 150.0323 -179.9618 -0.1994 0.0167 179.7791 179.9709 -0.8635 -0.0076 179.158 -0.0212 179.9337 -179.7895 0.1654 0.003 179.828 -179.1959 0.6291 -179.9934 0.0523 0.0171 -179.9372 -179.9973 0.1801 -0.0079 -179.8305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 264 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 11985 LenP2D= 37025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.56D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00119 0.00330 0.00337 0.00479 0.00588 0.00712 0.00788 0.01548 0.01557 0.01609 0.01906 0.01992 0.02127 0.02157 0.02157 0.02158 0.02159 0.02159 0.02162 0.02183 0.02195 0.02206 0.02220 0.02231 0.02248 0.02254 0.02297 0.02318 0.02364 0.04254 0.04638 0.04917 0.05518 0.05558 0.05603 0.05643 0.05694 0.06120 0.07108 0.07483 0.09048 0.09312 0.09440 0.11074 0.12472 0.12813 0.13238 0.13342 0.15268 0.15967 0.15971 0.15992 0.15999 0.16000 0.16000 0.16001 0.16002 0.16003 0.16008 0.16016 0.16036 0.16204 0.18242 0.19493 0.21576 0.21971 0.21999 0.22007 0.22224 0.22682 0.23056 0.23392 0.23853 0.24612 0.24904 0.25005 0.25146 0.25486 0.26418 0.28118 0.29986 0.30689 0.31653 0.32975 0.33764 0.33842 0.33955 0.34025 0.34053 0.34087 0.34113 0.34347 0.34381 0.34449 0.34867 0.35150 0.35175 0.35240 0.35253 0.35260 0.35265 0.35285 0.35298 0.35385 0.36753 0.38187 0.39438 0.42388 0.42419 0.42742 0.43047 0.43450 0.43846 0.45691 0.45753 0.45933 0.46427 0.46484 0.46590 0.47560 0.47847 0.48808 0.50806 0.51810 0.91957 RFO step: Lambda=-1.14980259D-09. 1 2 0.00042208 0.00000010 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 D99 D100 D101 D102 D103 2.81044 2.65915 2.38014 2.80080 2.80160 2.79396 2.62781 1.92007 1.92012 2.93672 2.11506 2.09052 2.87444 2.08813 2.09184 2.89896 2.11014 2.08665 2.68146 2.68261 2.08594 2.08748 2.11467 2.08656 2.08650 2.67129 2.07380 2.67024 2.07422 2.67251 2.07140 2.67293 2.07146 2.07089 2.79483 2.68695 2.68675 2.64842 2.06971 2.65100 2.06674 2.70010 2.69971 2.07256 2.07283 2.01912 1.98659 1.97310 1.96471 2.11049 2.10965 2.06304 1.96403 1.95940 1.88460 1.90506 1.88840 1.85789 1.94733 1.87905 1.90702 1.94003 1.91971 1.86847 1.93219 1.95694 1.90920 1.90641 1.89249 1.86438 2.10969 2.10776 2.06504 1.85158 1.91130 1.90286 1.94272 1.96687 1.88773 1.97688 1.91515 1.92190 1.88940 1.88032 1.87716 2.11111 2.08151 2.09055 2.11152 2.08254 2.08907 2.09669 2.09243 2.09406 2.09639 2.09318 2.09361 2.08562 2.09870 2.09885 2.12967 1.95905 2.19446 2.06872 2.14207 2.07240 2.11139 2.06452 2.10728 2.10801 2.07598 2.09920 2.10489 2.10564 2.07266 2.09977 2.09602 2.08740 2.10215 2.09507 2.08597 3.04406 -1.14075 0.92152 -0.00894 3.13388 1.32651 -0.83102 -2.87370 -2.68638 1.43928 -0.60340 -2.55030 1.59906 -0.46585 1.45841 -0.67542 -2.74032 -1.12195 0.99154 3.05455 1.15937 -3.01032 -0.94731 3.14103 -0.00060 -0.00052 3.14104 3.13296 0.99981 -1.02363 -0.96277 -3.09592 1.16382 1.05219 -1.08096 -3.10440 -1.63708 1.46391 0.46059 -2.72160 2.52685 -0.65534 -3.09679 1.10856 -1.01580 -0.93370 -3.01153 1.14729 1.09191 -0.98592 -3.11028 3.10265 -0.04635 0.00069 3.13488 -3.10253 0.04971 -0.00052 -3.13146 -0.00136 3.13539 -3.13550 0.00125 0.00101 -3.13590 3.13191 -0.00499 0.00182 3.13808 -3.13493 0.00134 -0.00165 -3.13791 3.13526 -0.00100 3.14129 -0.00013 0.00099 -3.14044 -3.14091 0.00069 0.00052 -3.14107 3.14095 -0.00049 -0.00047 3.14128 -0.00054 3.14155 3.14105 -0.00005 0.00045 -3.14137 -3.14130 0.00006 -3.14113 -0.00003 0.00050 -3.14158 3.14117 -0.00019 -0.00046 3.14136 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00003 -0.00002 -0.00001 -0.00005 -0.00004 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 0.00008 0.00006 0.00008 0.00007 0.00004 0.00007 0.00009 0.00006 0.00008 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00013 -0.00009 -0.00013 -0.00003 -0.00002 0.00001 0.00002 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00007 0.00009 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00040 -0.00042 -0.00042 -0.00003 -0.00003 0.00010 0.00011 0.00011 0.00026 0.00026 0.00027 0.00057 0.00058 0.00056 0.00037 0.00038 0.00037 -0.00029 -0.00029 -0.00029 -0.00010 -0.00011 -0.00010 -0.00006 -0.00004 -0.00002 0.00000 -0.00011 -0.00009 -0.00009 -0.00009 -0.00007 -0.00007 -0.00012 -0.00010 -0.00010 -0.00019 -0.00020 -0.00019 -0.00020 -0.00020 -0.00020 0.00011 0.00010 0.00013 0.00009 0.00009 0.00011 0.00011 0.00010 0.00013 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00006 -0.00004 -0.00006 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 2.81044 2.65915 2.38014 2.80079 2.80159 2.79394 2.62781 1.92007 1.92012 2.93671 2.11506 2.09052 2.87445 2.08813 2.09185 2.89897 2.11013 2.08665 2.68145 2.68263 2.08594 2.08748 2.11468 2.08656 2.08651 2.67129 2.07380 2.67024 2.07422 2.67251 2.07140 2.67294 2.07146 2.07089 2.79484 2.68695 2.68674 2.64843 2.06971 2.65101 2.06674 2.70010 2.69971 2.07256 2.07283 2.01914 1.98666 1.97320 1.96471 2.11049 2.10965 2.06305 1.96403 1.95942 1.88461 1.90504 1.88840 1.85787 1.94733 1.87906 1.90702 1.94001 1.91973 1.86847 1.93216 1.95694 1.90921 1.90641 1.89250 1.86438 2.10967 2.10778 2.06504 1.85160 1.91131 1.90286 1.94269 1.96687 1.88773 1.97689 1.91515 1.92190 1.88939 1.88032 1.87716 2.11111 2.08151 2.09054 2.11152 2.08254 2.08908 2.09669 2.09242 2.09406 2.09639 2.09318 2.09361 2.08562 2.09870 2.09885 2.12968 1.95905 2.19445 2.06872 2.14207 2.07240 2.11139 2.06453 2.10727 2.10801 2.07598 2.09919 2.10489 2.10565 2.07265 2.09977 2.09601 2.08740 2.10215 2.09506 2.08597 3.04366 -1.14117 0.92110 -0.00897 3.13385 1.32661 -0.83091 -2.87358 -2.68612 1.43954 -0.60313 -2.54974 1.59964 -0.46528 1.45877 -0.67504 -2.73996 -1.12224 0.99125 3.05426 1.15927 -3.01043 -0.94742 3.14097 -0.00065 -0.00053 3.14104 3.13285 0.99972 -1.02372 -0.96286 -3.09600 1.16375 1.05207 -1.08106 -3.10450 -1.63727 1.46371 0.46040 -2.72180 2.52666 -0.65554 -3.09668 1.10867 -1.01567 -0.93361 -3.01145 1.14740 1.09202 -0.98582 -3.11015 3.10265 -0.04636 0.00069 3.13487 -3.10252 0.04972 -0.00052 -3.13146 -0.00136 3.13540 -3.13550 0.00126 0.00101 -3.13590 3.13191 -0.00500 0.00182 3.13809 -3.13493 0.00133 -0.00165 -3.13791 3.13526 -0.00100 3.14126 -0.00018 0.00094 -3.14050 -3.14092 0.00068 0.00052 -3.14106 3.14096 -0.00048 -0.00048 3.14126 -0.00054 3.14156 3.14104 -0.00005 0.00045 -3.14137 -3.14129 0.00007 -3.14112 -0.00003 0.00049 3.14159 3.14116 -0.00020 -0.00045 3.14137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.002071 0.000422 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.745422e-09 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 9 16 16 5 7 10 20 43 44 6 23 24 8 25 26 9 27 28 11 12 29 30 31 32 33 13 34 14 35 15 36 15 37 38 17 18 19 21 39 22 40 21 22 41 42 1.4872 1.4072 1.2595 1.4821 1.4825 1.4785 1.3906 1.0161 1.0161 1.554 1.1192 1.1063 1.5211 1.105 1.107 1.5341 1.1166 1.1042 1.419 1.4196 1.1038 1.1046 1.119 1.1042 1.1041 1.4136 1.0974 1.413 1.0976 1.4142 1.0961 1.4145 1.0962 1.0959 1.479 1.4219 1.4218 1.4015 1.0952 1.4028 1.0937 1.4288 1.4286 1.0968 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 5 5 7 20 20 43 3 3 3 6 6 23 5 5 5 8 8 25 3 3 3 9 9 27 6 6 11 1 1 1 7 7 29 3 3 3 31 31 32 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 1 1 2 16 16 18 17 17 21 17 17 22 4 4 21 18 18 20 19 19 20 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 16 7 10 10 43 44 44 6 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 11 12 12 7 29 30 29 30 30 31 32 33 32 33 33 13 34 34 14 35 35 15 36 36 15 37 37 14 38 38 2 17 17 18 19 19 21 39 39 22 40 40 21 22 22 20 41 41 20 42 42 115.6868 113.8234 113.0505 112.5695 120.9222 120.8742 118.2036 112.5306 112.2654 107.9799 109.1519 108.1971 106.4493 111.5738 107.6615 109.2641 111.1555 109.991 107.0557 110.7063 112.1244 109.3891 109.2291 108.432 106.8209 120.8764 120.766 118.318 106.0879 109.5097 109.0256 111.3098 112.6932 108.1592 113.2668 109.7303 110.1165 108.2544 107.7346 107.5531 120.9576 119.2615 119.7796 120.9812 119.3209 119.6951 120.1317 119.8872 119.9805 120.1141 119.9302 119.9551 119.4974 120.2467 120.2552 122.0212 112.2455 125.7333 118.5287 122.7315 118.7398 120.9736 118.2884 120.738 120.7802 118.9447 120.2751 120.6011 120.6445 118.7544 120.3078 120.093 119.5992 120.4442 120.0386 119.5172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 9 9 7 7 7 10 10 10 5 5 5 10 10 10 5 5 5 7 7 7 43 43 44 44 3 3 3 23 23 23 24 24 24 5 5 25 25 26 26 3 3 3 27 27 27 28 28 28 6 6 12 12 6 6 11 11 8 8 34 34 8 8 35 35 11 11 36 36 12 12 37 37 1 1 2 2 16 16 19 19 16 16 18 18 17 17 39 39 17 17 40 40 4 4 22 22 4 4 21 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 9 9 9 16 16 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 20 20 20 20 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 7 29 30 2 17 6 23 24 6 23 24 9 27 28 9 27 28 31 32 33 31 32 33 21 22 21 22 8 25 26 8 25 26 8 25 26 11 12 11 12 11 12 1 29 30 1 29 30 1 29 30 13 34 13 34 14 35 14 35 15 36 15 36 15 37 15 37 14 38 14 38 13 38 13 38 18 19 18 19 21 39 21 39 22 40 22 40 20 41 20 41 20 42 20 42 18 41 18 41 19 42 19 174.4119 -65.3599 52.7994 -0.5123 179.5581 76.0035 -47.6139 -164.6507 -153.918 82.4646 -34.5722 -146.1216 91.6193 -26.6911 83.5605 -38.6986 -157.009 -64.2829 56.8111 175.0128 66.4271 -172.4789 -54.2771 179.9676 -0.0346 -0.0296 179.9681 179.5054 57.2848 -58.6498 -55.1627 -177.3833 66.6821 60.2861 -61.9345 -177.8691 -93.798 83.8758 26.3899 -155.9364 144.778 -37.5482 -177.433 63.5161 -58.2008 -53.4972 -172.5482 65.7349 62.5621 -56.4889 -178.2058 177.769 -2.6554 0.0395 179.6151 -177.7617 2.8484 -0.0297 -179.4196 -0.0777 179.6449 -179.6511 0.0715 0.0578 -179.6737 179.4455 -0.2861 0.1042 179.7988 -179.6181 0.0765 -0.0944 -179.789 179.6371 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.2047999999998 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10.369987 8.578457 8.695505 8.737701 8.734516 10.950072 12.047735 10.590665 14.053274 11.103568 15.774793 13.211062 15.414791 5.514922 4.777311 3.702856 2.470404 0.000000 7.140717 6.944800 10.851035 1.016083 11.803534 11.927205 9.424088 13.079110 8.581293 11.388641 14.392506 12.998436 15.503162 14.214542 15.425258 6.297426 4.845477 4.055988 4.554167 2.101485 2.663476 3.374254 11.707648 12.808984 12.211645 10.998838 9.198256 9.330974 8.902724 8.859373 11.485409 12.424596 10.864008 14.611452 12.061949 16.501390 14.289663 16.368812 4.782418 5.511219 2.469970 3.702090 1.743742 0.000000 0.5672688 0.0760775 0.0700218 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= 246 246 246 246 246 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 11789 LenP2D= 36319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.04D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 246 246 246 246 246 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -957.369029421079 -957.430663714561 -0.061634293482 -957.638472592361 -0.207808877800 -956.784452662727 0.854019929634 -957.694055178383 -0.909602515656 -957.774638563309 -0.080583384926 -957.776019185415 -0.001380622106 -957.776182358009 -0.000163172594 -957.776201583730 -0.000019225722 -957.776099355684 0.000102228047 -957.776099394424 -0.000000038740 -957.776099751377 -0.000000356953 -957.776099881785 -0.000000130408 -957.776099932908 -0.000000051124 -957.776099935039 -0.000000002131 -957.776099935172 -0.000000000133 -957.776099935185 -0.000000000012 -957.776099935 17 9.544645172094e+02 -5.448574667649e+03 1.927816963577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.66650809e-01 1.38604950e+00 7.14883935e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005522765 0.027274323 0.005819918 0.001489538 -0.054481688 -0.012246613 0.001542116 -0.002300411 -0.005720460 -0.010397339 -0.010942794 -0.001504602 -0.004186664 0.001905697 -0.010422818 -0.006099766 0.010781630 -0.006619978 0.015182762 0.001067105 -0.010476025 0.027282410 -0.018301474 -0.005564889 -0.016517577 -0.020734129 0.001218697 -0.005165069 -0.014285696 -0.004718016 -0.014282629 -0.004954646 -0.006331659 -0.001807557 0.012152703 0.010767580 -0.011074515 -0.004734047 -0.006177691 -0.000478610 0.010090207 0.008572311 -0.011944732 0.006660099 0.002243498 0.028030324 0.042897543 0.007192865 -0.035769316 -0.028820477 -0.003202636 0.026357428 -0.001063585 0.004166667 0.000870402 0.030823028 -0.001221760 0.028435663 0.030647154 0.004581849 0.008751890 -0.018872164 0.003661302 -0.017526529 0.008562173 -0.005730810 -0.001332802 0.006970947 0.012999455 -0.003128821 -0.004613871 -0.000798757 0.001722176 -0.006333411 -0.002847158 0.007983123 0.000734812 0.003168049 0.002102820 0.003574141 0.014075240 -0.006533834 0.003314938 -0.004138542 -0.002741381 -0.005261869 -0.004177610 0.000162984 -0.008124417 0.000881471 0.003811698 0.002901715 0.013752286 -0.006416336 -0.000333718 -0.000502833 0.006172968 -0.001485960 -0.001158912 0.002542726 -0.005235624 -0.004175205 0.006918475 0.000861216 0.001759605 -0.005884588 -0.001723128 -0.003189077 -0.000685367 0.005596994 0.004113411 -0.005850669 0.003324172 0.000901538 -0.001978102 -0.006278910 -0.000856512 -0.005543264 -0.003082102 0.000326882 0.006377487 0.000098772 0.001807091 0.000112754 0.006600512 -0.000936745 0.001170250 0.003843625 -0.000071696 0.003848239 0.001280617 0.000781289 0.054481688 0.011884010 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -957.804678570126 -957.804764614648 -0.000086044523 -957.804963085719 -0.000198471071 -957.804963268697 -0.000000182978 -957.804963395351 -0.000000126654 -957.804963572281 -0.000000176930 -957.804963615433 -0.000000043151 -957.804963616868 -0.000000001435 -957.804963617008 -0.000000000140 -957.804963617046 -0.000000000038 -957.804963617 10 9.529151158860e+02 -5.382773137459e+03 1.896044607727e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.788512 -18.739434 -14.022358 -13.989677 -10.010099 -9.963299 -9.940139 -9.919546 -9.919295 -9.910866 -9.910259 -9.909444 -9.908654 -9.908027 -9.906460 -9.906007 -9.902994 -9.902795 -9.901765 -9.900435 -9.900197 -9.893959 -0.986918 -0.909491 -0.854024 -0.836498 -0.773211 -0.769465 -0.708865 -0.693909 -0.679691 -0.669691 -0.669412 -0.648833 -0.607433 -0.583278 -0.564257 -0.556384 -0.541599 -0.522676 -0.510027 -0.502887 -0.484391 -0.481030 -0.456051 -0.454962 -0.437364 -0.421666 -0.409853 -0.402557 -0.400905 -0.396439 -0.392169 -0.388471 -0.378078 -0.372349 -0.369676 -0.366294 -0.358071 -0.352990 -0.350491 -0.340445 -0.334132 -0.333548 -0.321268 -0.308278 -0.307003 -0.304477 -0.299745 -0.291830 -0.286484 -0.285406 -0.272784 -0.240734 -0.228476 -0.221892 -0.214289 -0.211756 -0.184137 -0.161746 -0.064070 -0.037746 -0.034152 -0.032595 0.023265 0.048096 0.054668 0.083842 0.087908 0.091614 0.095382 0.099705 0.101899 0.107776 0.110679 0.116853 0.128373 0.131931 0.137657 0.138726 0.141403 0.147295 0.153591 0.155494 0.160841 0.162398 0.164964 0.167521 0.179218 0.180652 0.185207 0.186721 0.192325 0.202372 0.211319 0.211757 0.217104 0.222422 0.228441 0.232219 0.235330 0.245785 0.258508 0.261381 0.262775 0.270122 0.278491 0.285634 0.286813 0.292295 0.295055 0.302355 0.305766 0.311172 0.322914 0.329193 0.330539 0.332686 0.350169 0.351717 0.355732 0.356650 0.357241 0.359253 0.366434 0.371198 0.371370 0.375826 0.379703 0.383157 0.390030 0.391616 0.402171 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AuxInfo=1/0/N:10,15,13,14,11,12,18,19,21,22,6,5,7,9,8,17,20,16,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,21.1/rA:44OO1NNCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6;s1s7;s3;s8;s8;s11;s12;s13s14;s1s2;s16;s17;s17;s4;s18s20;s19s20;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s18;s19;s21;s22;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000050715 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:10,15,13,14,11,12,18,19,21,22,6,5,7,9,8,17,20,16,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,21.1/rA:44OO1NNCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6;s1s7;s3;s8;s8;s11;s12;s13s14;s1s2;s16;s17;s17;s4;s18s20;s19s20;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s18;s19;s21;s22;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7284.inp" -scrdir="/scratch/" chk=000050715-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 000050715 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000055 0.000016 0.076160 0.026099 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.615911e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1576.0084434286 264 616 264 80 80 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 44 44 44 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 0 276.2047999999998 AuxInfo=1/0/N:10,15,13,14,11,12,18,19,21,22,6,5,7,9,8,17,20,16,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,21.1/rA:44OO1NNCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6;s1s7;s3;s8;s8;s11;s12;s13s14;s1s2;s16;s17;s17;s4;s18s20;s19s20;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s18;s19;s21;s22;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333666 0.000000 3.745305 5.139559 0.000000 6.422209 6.513847 10.080457 0.000000 4.845678 6.445367 1.482120 10.977200 0.000000 5.174033 6.669397 2.525245 11.116109 1.554043 0.000000 2.414463 4.228080 1.482544 8.629944 2.483885 3.181405 0.000000 6.550222 8.152367 3.864846 12.230364 2.543054 1.521089 4.533402 0.000000 1.487220 2.733264 2.481850 7.892060 3.743167 4.157306 1.534063 5.632948 0.000000 4.428959 5.555793 1.478500 10.648729 2.469540 3.804759 2.463017 4.971974 3.194407 0.000000 7.731847 9.142819 4.729125 13.565454 3.429470 2.557826 5.657437 1.418965 6.672268 5.630127 0.000000 6.905886 8.755824 4.667920 12.099984 3.338442 2.556957 5.020270 1.419579 6.241922 5.788627 2.437155 0.000000 8.999406 10.502377 6.032254 14.648991 4.647584 3.860346 6.914623 2.464810 8.007749 6.867577 1.413584 2.819766 0.000000 8.298243 10.165950 5.983879 13.299379 4.580329 3.859539 6.402007 2.465152 7.651515 6.998032 2.820306 1.413032 2.443489 0.000000 9.253459 10.968231 6.571216 14.530786 5.124836 4.373957 7.237256 2.853442 8.439866 7.475071 2.450585 2.450082 1.414234 1.414455 0.000000 1.407164 1.259515 4.914138 5.723096 6.113406 6.361148 3.723320 7.778246 2.450747 5.459125 8.904032 8.195761 10.206303 9.592590 10.519044 0.000000 2.396493 2.439155 6.135239 4.244909 7.226656 7.437387 4.797392 8.762946 3.763013 6.700403 9.980157 8.990246 11.218676 10.345162 11.387896 1.478962 0.000000 3.708257 2.902498 7.386731 3.725735 8.539305 8.707446 6.118950 10.059857 4.940401 7.877900 11.238358 10.331667 12.499619 11.688567 12.709573 2.493539 1.421874 0.000000 2.782468 3.717709 6.359199 3.728319 7.260477 7.482462 4.902926 8.666083 4.269434 6.999725 9.979832 8.669843 11.119240 9.956676 11.113503 2.546106 1.421765 2.446879 0.000000 5.064178 5.148815 8.757256 1.390576 9.703845 9.861085 7.324556 11.034864 6.523090 9.326649 12.345029 10.998060 13.474328 12.248429 13.434717 4.332605 2.854333 2.454956 2.457633 0.000000 4.853422 4.303386 8.590234 2.449113 9.673978 9.822367 7.248205 11.107539 6.195161 9.098327 12.341700 11.249736 13.553596 12.564309 13.660414 3.791399 2.457027 1.401486 2.827128 1.428831 0.000000 4.185308 4.893134 7.720564 2.449463 8.561037 8.749795 6.250798 9.857006 5.672207 8.346295 11.202570 9.738216 12.286287 10.963589 12.182378 3.826111 2.455764 2.823655 1.402849 1.428627 2.458956 0.000000 5.026425 6.904760 2.169436 10.828925 1.119243 2.192948 2.700628 2.750119 4.177102 2.954625 3.799466 3.061033 4.798542 4.236054 4.982597 6.388235 7.339188 8.714261 7.163034 9.619119 9.747227 8.382509 0.000000 5.775093 7.203268 2.105401 11.995471 1.106254 2.170851 3.401030 2.770815 4.558352 2.524396 3.211772 3.730547 4.368761 4.763838 5.032595 6.989273 8.171028 9.452437 8.269747 10.707818 10.627270 9.585871 1.782616 0.000000 5.380675 6.515748 2.731766 11.459388 2.162876 1.104991 3.566052 2.178970 4.207001 3.915600 2.703511 3.441940 4.102957 4.624064 4.891981 6.412487 7.607514 8.782530 7.846435 10.163191 9.974642 9.157636 3.089070 2.483145 0.000000 4.512808 6.117186 2.768316 10.183000 2.185292 1.106954 2.875326 2.165719 3.734897 4.212431 3.397081 2.729872 4.585858 4.114554 4.876562 5.689336 6.647767 7.920386 6.621445 8.957337 8.972163 7.843779 2.561838 3.085490 1.778727 0.000000 2.591429 4.568503 2.166052 8.369665 3.040776 4.006688 1.116639 5.201014 2.174527 2.614038 6.357268 5.499697 7.527789 6.816692 7.730983 3.906341 4.782614 6.133036 4.703239 7.115288 7.162427 5.977785 2.904113 3.867648 4.532181 3.736521 0.000000 2.651092 4.662558 2.122297 8.495159 2.528110 2.776393 1.104207 4.005699 2.154944 3.377404 5.273142 4.296065 6.460174 5.688196 6.639085 4.003497 4.896792 6.260671 4.805517 7.239687 7.295155 6.086104 2.577060 3.607266 3.350208 2.156636 1.783191 0.000000 2.127620 2.780917 2.785210 8.261486 3.883787 3.917283 2.191472 5.412081 1.103830 3.716054 6.363709 6.141652 7.728011 7.545344 8.248396 2.769591 4.119490 5.169576 4.754923 6.890870 6.460203 6.132172 4.508553 4.673800 3.743184 3.455839 3.102094 2.486677 0.000000 2.122069 2.599050 2.764904 8.235954 4.208274 4.843114 2.209330 6.334902 1.104646 2.959708 7.253562 7.052662 8.615615 8.446291 9.148440 2.671225 4.059854 5.074455 4.757328 6.858607 6.385722 6.135894 4.709411 4.829059 4.775048 4.609937 2.585857 3.098918 1.788497 0.000000 4.786845 6.155976 2.178371 10.703983 2.820329 4.326349 2.828987 5.310973 3.797118 1.119036 6.031936 5.914678 7.146183 7.046820 7.600903 5.894011 6.985565 8.210848 7.107314 9.437058 9.340658 8.382736 2.885134 2.857380 4.665139 4.705678 2.541788 3.675367 4.506823 3.604366 0.000000 5.411093 6.341036 2.123056 11.702103 2.702009 3.948383 3.410759 4.965291 4.072713 1.104158 5.347155 5.944449 6.552740 7.049465 7.318722 6.380603 7.685655 8.820496 8.049976 10.366327 10.080314 9.410807 3.353264 2.301717 3.879850 4.594250 3.685020 4.217647 4.393436 3.786179 1.801519 0.000000 4.077383 4.836837 2.127902 10.187083 3.420313 4.596686 2.680148 5.892367 2.878306 1.104129 6.567215 6.729273 7.855404 7.991296 8.494854 4.890359 6.174624 7.239730 6.643420 8.848773 8.495705 7.991702 3.932167 3.565214 4.573586 4.858588 2.783846 3.744795 3.471347 2.286801 1.795569 1.781467 0.000000 7.784783 8.958608 4.635118 13.826481 3.537629 2.758525 5.732838 2.177165 6.588768 5.417166 1.097405 3.432425 2.177945 3.917693 3.443031 8.870228 10.053618 11.253610 10.204784 12.557447 12.430729 11.485779 4.173491 3.137165 2.478732 3.709131 6.513622 5.511514 6.199755 7.049064 5.966606 4.974587 6.279802 0.000000 6.251560 8.241960 4.525246 11.144031 3.381277 2.758038 4.556792 2.178546 5.790251 5.709301 3.432925 1.097627 3.917353 2.176720 3.442274 7.557827 8.224262 9.582218 7.786874 10.084468 10.423443 8.793016 2.900574 4.034208 3.772174 2.545343 4.933502 3.706087 5.787765 6.677485 5.756541 6.065160 6.580420 4.340601 0.000000 9.907842 11.294816 6.806091 15.662310 5.471597 4.734591 7.801099 3.454155 8.839619 7.532467 2.178059 3.915883 1.096139 3.438336 2.179647 11.079880 12.148150 13.404319 12.112393 14.468089 14.495055 13.304055 5.711734 5.037346 4.798038 5.528564 8.438402 7.418959 8.514466 9.379678 7.848754 7.082370 8.505655 2.504827 5.013459 0.000000 8.752159 10.733837 6.730031 13.350231 5.370039 4.733760 6.980002 3.454828 8.259766 7.743354 3.916455 2.178048 3.438158 1.096168 2.179597 10.057863 10.680995 12.033013 10.155660 12.379361 12.812535 11.059306 4.856634 5.638674 5.578004 4.824458 7.284793 6.193933 8.218347 9.102041 7.687506 7.885518 8.728216 5.013836 2.503714 4.346241 0.000000 10.313283 12.054201 7.639922 15.463038 6.181165 5.469796 8.302919 3.949305 9.525437 8.496632 3.444683 3.444241 2.182280 2.182569 1.095868 11.586029 12.422672 13.748600 12.100750 14.400175 14.669985 13.130795 5.983325 6.037337 5.968539 5.952851 8.756606 7.692556 9.340274 10.235296 8.572437 8.307713 9.533764 4.348986 4.348100 2.513999 2.513953 0.000000 4.050026 2.563352 7.519007 4.620578 8.755023 8.911165 6.387745 10.324178 5.044109 7.938828 11.418029 10.732759 12.727865 12.114847 13.051406 2.668376 2.167330 1.095243 3.431773 3.453288 2.175500 3.918696 9.056228 9.601560 8.854049 8.193015 6.507619 6.635397 5.152361 5.018216 8.379587 8.802915 7.205646 11.329086 10.065800 13.578454 12.541900 14.111725 0.000000 2.418226 4.024043 5.630656 4.616383 6.409037 6.670395 4.148986 7.784677 3.823769 6.330814 9.129496 7.713409 10.225082 8.979562 10.162966 2.765680 2.173155 3.434895 1.093670 3.450790 3.920738 2.170506 6.213046 7.436706 7.144195 5.818560 3.879390 3.956612 4.402867 4.447962 6.361898 7.395142 6.118314 9.421486 6.804142 11.238830 9.152766 11.135929 4.327958 0.000000 5.830678 4.964824 9.541483 2.689460 10.665361 10.793289 8.240108 12.100131 7.106733 10.009778 13.307086 12.280013 14.536463 13.599616 14.676215 4.662928 3.449605 2.169893 3.923880 2.189171 1.096753 3.454090 10.782793 11.598759 10.886494 9.951224 8.180921 8.319428 7.311749 7.219815 10.286308 10.963774 9.346987 13.355874 11.470791 15.459941 13.861407 15.690676 2.511208 5.017487 0.000000 4.826382 5.855028 8.117569 2.688737 8.818639 9.009915 6.635473 9.996389 6.285718 8.771704 11.380994 9.723272 12.379184 10.870176 12.151428 4.713864 3.448668 3.920546 2.170652 2.188212 3.453698 1.096893 8.508562 9.859626 9.529392 8.086063 6.271057 6.366051 6.793336 6.825762 8.701079 9.852803 8.523130 11.760783 8.718714 13.427832 10.858768 13.050462 5.015580 2.503318 4.362162 0.000000 6.835394 7.217468 10.378350 1.016058 11.178381 11.320493 8.904266 12.348817 8.322059 10.973895 13.716761 12.102964 14.736026 13.242550 14.521502 6.313378 4.846035 4.551930 4.059068 2.101949 3.374337 2.664971 10.933758 12.213539 11.749978 10.369987 8.578458 8.695505 8.737701 8.734516 10.950072 12.047735 10.590665 14.053275 11.103568 15.774793 13.211062 15.414791 5.514922 4.777311 3.702855 2.470404 0.000000 7.140718 6.944800 10.851035 1.016083 11.803534 11.927205 9.424089 13.079111 8.581293 11.388641 14.392505 12.998436 15.503161 14.214542 15.425258 6.297425 4.845477 4.055987 4.554167 2.101485 2.663476 3.374254 11.707648 12.808984 12.211645 10.998838 9.198256 9.330973 8.902724 8.859373 11.485409 12.424596 10.864008 14.611453 12.061949 16.501390 14.289663 16.368812 4.782418 5.511218 2.469969 3.702090 1.743742 0.000000 C18H22N2O2 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 0 276.2047999999998 AuxInfo=1/0/N:10,15,13,14,11,12,18,19,21,22,6,5,7,9,8,17,20,16,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,21.1/rA:44OO1NNCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6;s1s7;s3;s8;s8;s11;s12;s13s14;s1s2;s16;s17;s17;s4;s18s20;s19s20;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s18;s19;s21;s22;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5672687 0.0760775 0.0700218 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= 15576 NPrTT= 79134 LenC2= 11789 LenP2D= 36319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.04D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 246 246 246 246 246 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -957.424484080496 -957.550180231333 -0.125696150837 -957.613044380469 -0.062864149136 -956.973084882350 0.639959498119 -957.748521019939 -0.775436137589 -957.801828875762 -0.053307855823 -957.804597111027 -0.002768235265 -957.804757317719 -0.000160206692 -957.804793698922 -0.000036381203 -957.804798070418 -0.000004371496 -957.804981233858 -0.000183163440 -957.804981260674 -0.000000026816 -957.804981624762 -0.000000364088 -957.804981831186 -0.000000206425 -957.804981878350 -0.000000047164 -957.804981878953 -0.000000000603 -957.804981879190 -0.000000000238 -957.804981879196 -0.000000000005 -957.804981879 18 9.529150216123e+02 -5.382772921988e+03 1.896044475068e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353704. IVT= 231334 IEndB= 231334 NGot= 939524096 MDV= 327475073 LenX= 327475073 LenY= 327404936 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621135424. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 5.86D+02 1.53D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 1.59D+02 2.94D+00. 132 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 5.51D-01 8.94D-02. 132 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 1.47D-04 1.75D-03. 80 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 2.41D-08 1.43D-05. 7 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 3.39D-12 1.93D-07. 2 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 1.25D-15 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 617 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.001 24.531 217.729 -1.817 -35.282 139.090 516.284 67.859 434.562 -5.439 -117.729 249.396 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3463.200S 2017-05-16T13:36:22.000+02:00 -18.78851 -18.73943 -14.02236 -13.98967 -10.01010 -9.96330 -9.94014 -9.91955 -9.91930 -9.91087 -9.91026 -9.90944 -9.90865 -9.90803 -9.90646 -9.90601 -9.90300 -9.90280 -9.90177 -9.90044 -9.90020 -9.89396 -0.98692 -0.90949 -0.85403 -0.83650 -0.77322 -0.76946 -0.70887 -0.69391 -0.67969 -0.66969 -0.66941 -0.64883 -0.60743 -0.58328 -0.56426 -0.55638 -0.54160 -0.52268 -0.51003 -0.50289 -0.48439 -0.48103 -0.45606 -0.45496 -0.43736 -0.42167 -0.40985 -0.40256 -0.40091 -0.39644 -0.39217 -0.38847 -0.37808 -0.37235 -0.36968 -0.36629 -0.35807 -0.35299 -0.35049 -0.34045 -0.33413 -0.33355 -0.32127 -0.30828 -0.30700 -0.30448 -0.29975 -0.29183 -0.28648 -0.28541 -0.27279 -0.24073 -0.22848 -0.22189 -0.21429 -0.21175 -0.18414 -0.16174 -0.06407 -0.03775 -0.03415 -0.03260 0.02326 0.04810 0.05467 0.08384 0.08791 0.09161 0.09538 0.09970 0.10190 0.10777 0.11068 0.11685 0.12837 0.13193 0.13765 0.13872 0.14140 0.14729 0.15359 0.15549 0.16084 0.16240 0.16496 0.16752 0.17922 0.18065 0.18521 0.18673 0.19232 0.20237 0.21132 0.21175 0.21710 0.22242 0.22844 0.23221 0.23533 0.24578 0.25850 0.26138 0.26277 0.27012 0.27849 0.28563 0.28681 0.29227 0.29505 0.30236 0.30576 0.31117 0.32291 0.32919 0.33054 0.33268 0.35017 0.35172 0.35573 0.35665 0.35724 0.35925 0.36643 0.37119 0.37137 0.37582 0.37970 0.38316 0.39003 0.39161 0.40217 0.40710 0.41019 0.41306 0.41818 0.42744 0.42863 0.43172 0.43803 0.43954 0.44681 0.44900 0.46233 0.47562 0.48322 0.48909 0.49465 0.49779 0.50666 0.51906 0.52611 0.53470 0.54719 0.56015 0.57444 0.61448 0.61586 0.62759 0.63388 0.64203 0.64604 0.65927 0.66739 0.67208 0.71134 0.71593 0.72994 0.74193 0.75953 0.77970 0.79258 0.80846 0.83514 0.84494 0.85033 0.86407 0.89051 0.89619 0.89948 0.91555 0.91928 0.92383 0.93593 0.93810 0.94565 0.95802 0.96386 0.99125 1.00126 1.02960 1.03517 1.04890 1.05260 1.06054 1.06612 1.08445 1.09464 1.09924 1.12020 1.12832 1.13384 1.15634 1.16723 1.19554 1.20550 1.22718 1.22894 1.23646 1.26210 1.29616 1.32497 1.34245 1.38132 1.40679 1.43267 1.46976 1.49871 1.52971 1.69122 1.78029 22.27407 22.32373 22.48905 22.50520 22.53375 22.55741 22.56278 22.57327 22.58189 22.60090 22.64035 22.65145 22.67195 22.67818 22.68864 22.71480 22.77964 22.78080 31.47905 31.53534 41.53281 41.57481 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 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.297514 -0.269655 -0.094544 -0.684884 -0.376591 -0.555811 -0.367738 0.505572 -0.265546 -0.632940 -0.417561 -0.407676 -0.225918 -0.229042 -0.243999 0.186303 0.225766 -0.335984 -0.325596 0.500118 -0.405935 -0.400456 0.204210 0.220870 0.225007 0.206616 0.204823 0.219363 0.239300 0.224738 0.193621 0.230399 0.224269 0.233378 0.230315 0.223290 0.222709 0.226680 0.265452 0.263533 0.220985 0.218919 0.310252 0.310901 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 O O N N C C C C C C C C C C C C C C C C C C -0.297514 -0.269655 -0.094544 -0.063731 0.048489 -0.124188 0.056448 0.505572 0.198493 0.015349 -0.184184 -0.177361 -0.002628 -0.006333 -0.017319 0.186303 0.225766 -0.070532 -0.062062 0.500118 -0.184949 -0.181536 0.00000 -9.22235271e-01 -1.35751364e+00 9.92622092e-01 3.20001040e+02 2.45312071e+01 2.17729435e+02 -1.81658503e+00 -3.52816328e+01 1.39089957e+02 -4.5974 -0.0010 -0.0008 -0.0006 2.1683 4.7461 13.4439 14.5504 22.4657 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3912 14.3340 22.1721 36.6467 45.4555 51.9649 75.2247 82.9449 95.8625 118.0556 149.1444 161.3807 178.3758 218.5870 241.6078 263.1280 271.1467 292.4314 338.3067 348.3247 368.6672 390.5746 404.4798 411.9734 413.1331 416.5357 419.9201 441.1083 504.9137 508.2789 525.8068 588.8809 608.1365 618.2182 633.5645 677.4854 705.0793 755.2835 755.4160 768.7014 787.8669 793.4852 804.9044 825.1977 825.4566 843.8375 853.2766 859.7483 917.2242 924.0643 973.6638 975.2252 984.3890 989.9953 992.4536 997.7416 1006.3327 1013.6176 1018.3859 1027.2048 1047.6472 1056.1531 1057.3204 1081.4729 1093.5276 1112.0136 1130.5788 1138.0434 1171.2606 1174.6833 1180.4333 1186.9738 1216.1004 1231.2051 1244.7723 1253.1924 1284.0572 1292.0338 1300.6888 1308.3697 1323.6891 1326.7529 1331.4095 1363.5886 1382.0986 1386.4585 1391.8640 1434.8118 1440.0215 1447.5249 1467.2040 1470.9250 1471.7780 1479.9178 1483.0269 1484.2534 1486.9929 1517.0291 1570.3957 1592.8440 1612.7572 1614.2662 1632.0841 1647.1545 2859.7515 2870.0208 2895.6154 2994.9970 3017.2531 3025.8527 3028.1218 3046.8339 3062.7431 3082.6823 3089.1362 3112.4650 3114.4833 3123.1561 3125.9742 3130.0773 3141.8054 3158.7504 3160.7613 3173.1293 3561.0313 3700.8949 4.8630 5.2848 3.8361 4.5051 2.8899 4.8281 4.4293 4.3799 4.5828 2.5323 4.1105 2.6921 2.4571 1.5862 3.0973 3.4802 3.7841 4.9634 2.7067 4.6089 3.1141 2.9755 2.8214 1.3170 1.2606 1.7368 2.8887 3.2148 3.6752 2.8469 4.2622 4.5406 6.2917 6.3628 6.9143 3.9971 1.7581 2.6828 2.9156 4.8700 1.1781 1.2306 4.4618 4.1377 1.3617 1.8395 1.2478 3.5845 1.5240 7.3001 1.3614 1.3878 1.3505 6.2293 1.3266 3.1925 1.7699 2.7090 1.4743 2.1898 2.3285 2.2743 3.2435 1.7463 2.3797 1.3844 1.2185 1.5325 1.0637 1.2459 1.1391 1.1180 2.2801 1.8484 1.7260 2.5604 1.2589 1.3113 1.4563 1.3232 2.0222 1.4106 1.5969 1.3272 7.3049 1.5005 4.8118 1.1521 2.1690 4.1918 1.0693 1.0622 1.1105 1.0803 1.1237 2.0415 1.0919 3.1949 7.2918 6.0657 10.3016 6.1716 3.3857 1.4103 1.0638 1.0633 1.0699 1.0613 1.0579 1.0876 1.0731 1.0894 1.1018 1.1014 1.1072 1.0868 1.0869 1.0893 1.0893 1.0908 1.0958 1.0953 1.1015 1.0948 1.0451 1.1040 0.0003 0.0006 0.0011 0.0036 0.0035 0.0077 0.0148 0.0178 0.0248 0.0208 0.0539 0.0413 0.0461 0.0447 0.1065 0.1420 0.1639 0.2501 0.1825 0.3295 0.2494 0.2674 0.2720 0.1317 0.1268 0.1775 0.3001 0.3685 0.5520 0.4333 0.6943 0.9277 1.3710 1.4328 1.6352 1.0809 0.5150 0.9017 0.9803 1.6955 0.4309 0.4565 1.7031 1.6601 0.5467 0.7717 0.5353 1.5611 0.7554 3.6727 0.7604 0.7777 0.7711 3.5971 0.7699 1.8725 1.0560 1.6399 0.9009 1.3613 1.5058 1.4947 2.1364 1.2034 1.6766 1.0086 0.9176 1.1694 0.8597 1.0129 0.9352 0.9281 1.9868 1.6508 1.5757 2.3691 1.2229 1.2897 1.4516 1.3345 2.0876 1.4629 1.6678 1.4540 8.2213 1.6994 5.4923 1.3974 2.6500 5.1749 1.3562 1.3540 1.4173 1.3940 1.4561 2.6498 1.4226 4.3321 10.5951 9.0673 15.7868 9.4754 5.3135 2.2545 5.1257 5.1602 5.2854 5.6091 5.6745 5.8669 5.7974 5.9586 6.0893 6.1669 6.2249 6.2033 6.2120 6.2604 6.2715 6.2964 6.3730 6.4388 6.4834 6.4946 7.8082 8.9090 0.7889 0.4350 0.1115 0.7810 0.4992 1.3202 1.4783 0.3496 1.3423 0.6655 0.4436 2.2387 0.8167 1.0049 2.2658 2.4329 9.1562 9.0893 5.1429 1.0269 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