Gaussian 09 GINC-KIMIK2071 CBGUSER 000281048 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 210.16989999999993 0 1 AuxInfo=1/0/N:16,17,12,13,14,15,8,9,10,11,7,5,6,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:28NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s1;s4;s1;s3s4;s5;s5;s6;s6;s8;s9;s10;s11;s12s13;s14s15;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31017.inp" -scrdir="/scratch/" chk=000281048.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000281048 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 14 14 14 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 2 4 6 3 7 5 7 8 9 10 11 18 12 19 13 20 14 21 15 22 16 23 16 24 17 25 17 26 27 28 1.4342 1.393 1.4363 1.3429 1.3895 1.4747 1.4077 1.4224 1.4216 1.4154 1.4151 1.0866 1.4101 1.0946 1.4111 1.0956 1.4109 1.0938 1.4107 1.0934 1.4147 1.0953 1.414 1.0954 1.4142 1.0952 1.4144 1.0952 1.0953 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 4 1 2 1 1 5 4 4 8 1 1 10 3 3 4 5 5 12 5 5 13 6 6 14 6 6 15 8 8 16 9 9 16 10 10 17 11 11 17 12 12 13 14 14 15 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 6 6 3 7 5 7 7 8 9 9 10 11 11 4 18 18 12 19 19 13 20 20 14 21 21 15 22 22 16 23 23 16 24 24 17 25 25 17 26 26 13 27 27 15 28 28 110.2703 118.0528 131.4698 106.2092 109.4666 127.4391 104.0235 128.3646 121.8129 119.2275 118.8924 120.6468 118.5691 120.7322 110.0291 121.4051 128.4906 120.3716 119.919 119.701 120.5565 119.3501 120.0862 119.3301 120.2784 120.3896 119.3438 119.2886 121.3634 120.3898 119.5752 120.0334 120.1959 119.6971 120.1062 120.4389 119.4136 120.1429 120.4374 119.4657 120.0969 119.5923 120.1995 120.208 119.7028 120.1434 120.1523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 2 2 6 6 2 2 4 4 1 2 2 1 1 7 7 1 1 5 5 4 4 9 9 4 4 8 8 1 1 11 11 1 1 10 10 5 5 19 19 5 5 20 20 6 6 21 21 6 6 22 22 8 8 23 23 9 9 24 24 10 10 25 25 11 11 26 26 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 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 2 2 4 4 4 4 6 6 6 6 3 7 7 5 5 5 5 7 7 7 7 8 8 8 8 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 16 16 16 16 17 17 17 17 17 17 17 17 3 3 5 7 5 7 10 11 10 11 7 4 18 8 9 8 9 3 18 3 18 12 19 12 19 13 20 13 20 14 21 14 21 15 22 15 22 16 23 16 23 16 24 16 24 17 25 17 25 17 26 17 26 13 27 13 27 12 27 12 27 15 28 15 28 14 28 14 28 -0.1872 -175.5552 175.4816 -0.0295 -9.9762 174.5128 136.6302 -40.7698 -37.5673 145.0326 0.3307 -0.3666 -177.4657 -38.4536 144.5609 135.9888 -40.9967 0.2333 177.0698 -175.2208 1.6156 -177.4237 1.5161 -0.4284 178.5113 177.3798 -3.5926 0.3056 179.3332 -178.7798 0.7333 -1.4363 178.0768 178.3135 -0.9496 0.9157 -178.3474 0.1998 179.7266 -178.7422 0.7846 0.0473 179.7223 -178.9731 0.7019 0.9048 -179.8679 -178.6077 0.6196 0.1421 -179.9059 179.3894 -0.6586 0.1577 -179.9862 -179.3669 0.4892 -0.2808 179.8631 -179.9545 0.1895 0.1335 179.695 -179.0881 0.4734 -0.6631 179.7754 179.3851 -0.1763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 168 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 7128 LenP2D= 24129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.94D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. local minimum Step number 1 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.01100 0.01211 0.01379 0.01464 0.01593 0.01639 0.01689 0.01814 0.01865 0.01878 0.01891 0.01899 0.01900 0.01903 0.01906 0.01910 0.01911 0.01914 0.01920 0.01921 0.01924 0.01928 0.01929 0.01929 0.01949 0.15977 0.15997 0.15998 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.21999 0.22000 0.22000 0.22000 0.23464 0.23481 0.23616 0.24837 0.24910 0.24964 0.24974 0.24974 0.34172 0.34200 0.34206 0.34209 0.34223 0.34224 0.34230 0.34282 0.34382 0.34421 0.35181 0.35205 0.38147 0.39293 0.39630 0.39732 0.39906 0.40092 0.42533 0.42768 0.42822 0.43234 0.43273 0.43467 0.43498 0.43874 0.43875 0.43912 0.46949 0.54635 RFO step: Lambda=-8.41169028D-06 EMin= 1.10032616D-02 1 2 3 0.00239007 0.00000877 0.00000000 0.00000468 0.00000167 0.00000167 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 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 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 2.71029 2.63236 2.71429 2.53762 2.62580 2.78682 2.66009 2.68790 2.68635 2.67465 2.67417 2.05344 2.66476 2.06857 2.66655 2.07041 2.66620 2.06691 2.66588 2.06626 2.67336 2.06978 2.67208 2.06994 2.67241 2.06955 2.67279 2.06954 2.06983 2.06944 1.92458 2.06041 2.29458 1.85370 1.91055 2.22423 1.81555 2.24038 2.12604 2.08091 2.07506 2.10568 2.06942 2.10717 1.92037 2.11892 2.24258 2.10088 2.09298 2.08918 2.10411 2.08305 2.09590 2.08270 2.09925 2.10120 2.08294 2.08198 2.11819 2.10120 2.08698 2.09498 2.09781 2.08911 2.09625 2.10206 2.08416 2.09689 2.10203 2.08507 2.09609 2.08728 2.09788 2.09802 2.08921 2.09690 2.09705 -0.00327 -3.06402 3.06273 -0.00051 -0.17412 3.04582 2.38465 -0.71157 -0.65567 2.53130 0.00577 -0.00640 -3.09736 -0.67114 2.52306 2.37345 -0.71553 0.00407 3.09045 -3.05818 0.02820 -3.09663 0.02646 -0.00748 3.11561 3.09586 -0.06270 0.00533 3.12995 -3.12030 0.01280 -0.02507 3.10803 3.11216 -0.01657 0.01598 -3.11275 0.00349 3.13682 -3.11964 0.01369 0.00083 3.13675 -3.12367 0.01225 0.01579 -3.13929 -3.11729 0.01081 0.00248 -3.13995 3.13094 -0.01149 0.00275 -3.14135 -3.13054 0.00854 -0.00490 3.13920 -3.14080 0.00331 0.00233 3.13627 -3.12568 0.00826 -0.01157 3.13767 3.13086 -0.00308 0.00014 -0.00004 -0.00014 0.00019 0.00038 0.00020 -0.00019 0.00015 0.00027 0.00013 0.00010 0.00010 0.00019 0.00009 0.00014 0.00008 0.00017 0.00005 0.00021 0.00002 0.00018 0.00006 0.00023 0.00006 0.00021 0.00006 0.00019 0.00004 0.00007 0.00007 0.00001 0.00006 -0.00006 0.00009 -0.00030 -0.00018 0.00002 0.00017 0.00010 0.00000 -0.00010 0.00002 -0.00002 0.00000 0.00018 -0.00023 0.00005 0.00007 -0.00004 -0.00003 0.00006 -0.00005 -0.00001 0.00002 -0.00005 0.00003 0.00003 -0.00005 0.00003 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00007 -0.00009 0.00004 -0.00002 0.00008 0.00002 0.00001 0.00000 -0.00003 -0.00004 0.00013 -0.00015 -0.00006 -0.00002 -0.00003 0.00004 0.00003 0.00010 -0.00001 0.00006 -0.00004 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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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 0.00034 -0.00015 -0.00035 0.00038 0.00084 0.00057 -0.00047 0.00034 0.00063 0.00029 0.00023 0.00029 0.00043 0.00025 0.00032 0.00023 0.00038 0.00014 0.00048 0.00006 0.00042 0.00019 0.00054 0.00018 0.00050 0.00016 0.00046 0.00013 0.00020 0.00020 -0.00006 0.00037 -0.00010 0.00044 -0.00104 -0.00056 -0.00009 0.00084 0.00042 0.00003 -0.00041 0.00009 -0.00005 -0.00003 0.00069 -0.00136 0.00041 0.00029 -0.00018 -0.00011 0.00026 -0.00024 -0.00001 0.00008 -0.00028 0.00020 0.00010 -0.00030 0.00020 0.00003 -0.00017 0.00014 0.00002 -0.00007 0.00005 -0.00004 0.00003 0.00001 -0.00009 -0.00003 0.00012 -0.00017 0.00011 0.00006 -0.00002 -0.00007 0.00009 -0.00464 -0.00693 0.00211 -0.00046 0.00484 0.00227 0.00060 0.00019 -0.00228 -0.00269 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-0.00017 0.00014 0.00002 -0.00007 0.00005 -0.00004 0.00003 0.00001 -0.00009 -0.00003 0.00012 -0.00017 0.00011 0.00006 -0.00002 -0.00007 0.00009 -0.00464 -0.00693 0.00211 -0.00046 0.00484 0.00227 0.00060 0.00019 -0.00228 -0.00269 0.00791 -0.00861 -0.00363 -0.00065 -0.00153 0.00246 0.00158 0.00534 -0.00016 0.00283 -0.00267 -0.00033 0.00005 0.00056 0.00094 0.00015 0.00015 -0.00072 -0.00073 -0.00017 -0.00018 0.00025 0.00024 0.00004 0.00007 -0.00036 -0.00033 -0.00003 0.00008 -0.00041 -0.00029 0.00037 0.00024 0.00038 0.00025 0.00003 -0.00010 0.00004 -0.00009 0.00021 0.00022 0.00017 0.00018 -0.00033 -0.00009 -0.00045 -0.00020 0.00017 -0.00008 0.00030 0.00005 -0.00018 0.00001 -0.00005 0.00014 0.00006 -0.00013 0.00005 -0.00014 2.71063 2.63221 2.71394 2.53801 2.62664 2.78739 2.65962 2.68824 2.68698 2.67493 2.67440 2.05373 2.66519 2.06882 2.66687 2.07064 2.66658 2.06705 2.66635 2.06632 2.67379 2.06997 2.67262 2.07012 2.67291 2.06971 2.67324 2.06967 2.07004 2.06964 1.92451 2.06078 2.29448 1.85414 1.90950 2.22367 1.81546 2.24123 2.12646 2.08094 2.07465 2.10578 2.06937 2.10714 1.92105 2.11756 2.24299 2.10117 2.09281 2.08907 2.10436 2.08281 2.09589 2.08278 2.09897 2.10140 2.08305 2.08168 2.11839 2.10123 2.08682 2.09511 2.09783 2.08904 2.09630 2.10201 2.08419 2.09690 2.10194 2.08504 2.09621 2.08710 2.09799 2.09809 2.08919 2.09683 2.09715 -0.00791 -3.07095 3.06484 -0.00097 -0.16928 3.04809 2.38525 -0.71138 -0.65796 2.52861 0.01368 -0.01501 -3.10100 -0.67180 2.52153 2.37591 -0.71395 0.00941 3.09029 -3.05535 0.02553 -3.09696 0.02651 -0.00692 3.11655 3.09602 -0.06256 0.00461 3.12922 -3.12046 0.01262 -0.02482 3.10826 3.11220 -0.01650 0.01562 -3.11308 0.00346 3.13690 -3.12005 0.01340 0.00119 3.13698 -3.12329 0.01250 0.01582 -3.13939 -3.11725 0.01073 0.00269 -3.13973 3.13111 -0.01131 0.00242 -3.14144 -3.13099 0.00834 -0.00473 3.13912 -3.14050 0.00336 0.00215 3.13628 -3.12573 0.00840 -0.01151 3.13755 3.13092 -0.00322 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000382 0.000089 0.007559 0.002387 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.206377e-06 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 1 1 1 2 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 2 4 6 3 7 5 7 8 9 10 11 18 12 19 13 20 14 21 15 22 16 23 16 24 17 25 17 26 27 28 1.4342 1.393 1.4363 1.3429 1.3895 1.4747 1.4077 1.4224 1.4216 1.4154 1.4151 1.0866 1.4101 1.0946 1.4111 1.0956 1.4109 1.0938 1.4107 1.0934 1.4147 1.0953 1.414 1.0954 1.4142 1.0952 1.4144 1.0952 1.0953 1.0951 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 2 2 4 1 2 1 1 5 4 4 8 1 1 10 3 3 4 5 5 12 5 5 13 6 6 14 6 6 15 8 8 16 9 9 16 10 10 17 11 11 17 12 12 13 14 14 15 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 6 6 3 7 5 7 7 8 9 9 10 11 11 4 18 18 12 19 19 13 20 20 14 21 21 15 22 22 16 23 23 16 24 24 17 25 25 17 26 26 13 27 27 15 28 28 110.2703 118.0528 131.4698 106.2092 109.4666 127.4391 104.0235 128.3646 121.8129 119.2275 118.8924 120.6468 118.5691 120.7322 110.0291 121.4051 128.4906 120.3716 119.919 119.701 120.5565 119.3501 120.0862 119.3301 120.2784 120.3896 119.3438 119.2886 121.3634 120.3898 119.5752 120.0334 120.1959 119.6971 120.1062 120.4389 119.4136 120.1429 120.4374 119.4657 120.0969 119.5923 120.1995 120.208 119.7028 120.1434 120.1523 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 6 2 2 6 6 2 2 4 4 1 2 2 1 1 7 7 1 1 5 5 4 4 9 9 4 4 8 8 1 1 11 11 1 1 10 10 5 5 19 19 5 5 20 20 6 6 21 21 6 6 22 22 8 8 23 23 9 9 24 24 10 10 25 25 11 11 26 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 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 2 2 4 4 4 4 6 6 6 6 3 7 7 5 5 5 5 7 7 7 7 8 8 8 8 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 16 16 16 16 17 17 17 17 17 17 17 3 3 5 7 5 7 10 11 10 11 7 4 18 8 9 8 9 3 18 3 18 12 19 12 19 13 20 13 20 14 21 14 21 15 22 15 22 16 23 16 23 16 24 16 24 17 25 17 25 17 26 17 26 13 27 13 27 12 27 12 27 15 28 15 28 14 28 14 -0.1872 -175.5552 175.4816 -0.0295 -9.9762 174.5128 136.6302 -40.7698 -37.5673 145.0326 0.3307 -0.3666 -177.4657 -38.4536 144.5609 135.9888 -40.9967 0.2333 177.0698 -175.2208 1.6156 -177.4237 1.5161 -0.4284 178.5113 177.3798 -3.5926 0.3056 179.3332 -178.7798 0.7333 -1.4363 178.0768 178.3135 -0.9496 0.9157 -178.3474 0.1998 179.7266 -178.7422 0.7846 0.0473 179.7223 -178.9731 0.7019 0.9048 -179.8679 -178.6077 0.6196 0.1421 -179.9059 179.3894 -0.6586 0.1577 -179.9862 -179.3669 0.4892 -0.2808 179.8631 -179.9545 0.1895 0.1335 179.695 -179.0881 0.4734 -0.6631 179.7754 179.3851 -DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.16989999999993 AuxInfo=1/0/N:16,17,12,13,14,15,8,9,10,11,7,5,6,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:28NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s1;s4;s1;s3s4;s5;s5;s6;s6;s8;s9;s10;s11;s12s13;s14s15;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.434222 0.000000 2.221597 1.342853 0.000000 1.392986 2.319852 2.291743 0.000000 2.571549 3.753137 3.726057 1.474722 0.000000 1.436339 2.461233 3.563958 2.579427 3.247930 0.000000 2.207312 2.231068 1.389514 1.407661 2.594840 3.627725 0.000000 3.166007 4.492665 4.730973 2.531692 1.422377 3.345966 3.767885 0.000000 3.753975 4.771269 4.462510 2.498575 1.421555 4.497102 3.153931 2.449058 0.000000 2.477677 3.653423 4.607743 3.169462 3.328838 1.415362 4.404403 3.295405 4.351997 0.000000 2.451455 2.921382 4.198853 3.738261 4.487662 1.415109 4.586815 4.366690 5.816018 2.460253 0.000000 4.551515 5.888282 6.052530 3.818491 2.457612 4.617962 4.968965 1.410132 2.822349 4.283772 5.607954 0.000000 4.979885 6.104937 5.846951 3.798830 2.459988 5.510371 4.523558 2.826344 1.411079 5.142614 6.797675 2.444668 0.000000 3.759938 4.810745 5.894718 4.553282 4.596197 2.439307 5.791550 4.269583 5.587258 1.410893 2.829832 5.028236 6.187318 0.000000 3.742619 4.282218 5.581057 4.964889 5.492225 2.439111 5.930621 5.142757 6.786032 2.829817 1.410722 6.195607 7.614801 2.445924 0.000000 5.307465 6.580272 6.528893 4.318661 2.844965 5.564616 5.281969 2.451153 2.449004 5.117058 6.714176 1.414684 1.414003 5.944811 7.362445 0.000000 4.256636 5.069672 6.307163 5.299418 5.541031 2.820749 6.441644 5.103802 6.693879 2.451975 2.451982 5.942577 7.353636 1.414176 1.414377 7.025965 0.000000 3.272535 3.253454 2.164506 2.250844 3.014948 4.674501 1.086634 4.250074 3.152954 5.354642 5.654301 5.265803 4.430700 6.756749 6.995570 5.346976 7.473898 0.000000 2.943627 4.234897 4.706012 2.762726 2.185077 2.858191 4.010434 1.094638 3.443860 3.042277 3.599214 2.171708 3.920799 3.863790 4.320395 3.439818 4.433973 4.662679 0.000000 3.972601 4.734022 4.209456 2.700028 2.178980 4.901640 2.920593 3.441149 1.095611 4.834394 6.242981 3.917888 2.177505 6.139501 7.295267 3.441806 7.256856 2.713815 4.349397 0.000000 2.714701 3.954915 4.649451 2.949349 2.838651 2.181890 4.191159 3.040254 3.579470 1.093761 3.450280 3.881767 4.319768 2.179049 3.923383 4.451161 3.444224 5.010934 3.166903 4.017756 0.000000 2.654868 2.653275 3.887473 3.937645 4.890359 2.170714 4.505236 4.860233 6.239628 3.443185 1.093416 6.170472 7.306378 3.923004 2.188911 7.282028 3.450490 5.543867 4.057953 6.596434 4.342691 0.000000 5.249271 6.598889 6.882233 4.699442 3.446679 5.102408 5.887687 2.170883 3.917603 4.735874 5.898842 1.095282 3.438650 5.224900 6.300308 2.179911 5.994794 6.235279 2.493125 5.013155 4.501008 6.480133 0.000000 5.898453 6.938829 6.558687 4.670318 3.449158 6.485489 5.211072 3.921698 2.173116 6.062851 7.809893 3.439345 1.095363 7.094203 8.630015 2.180147 8.319274 4.950219 5.016153 2.503001 5.155709 8.317616 4.347015 0.000000 4.643489 5.749708 6.754734 5.256368 5.079921 3.430356 6.530421 4.714958 5.873402 2.169715 3.924953 5.219132 6.286584 1.095157 3.440187 5.991980 2.180526 7.430425 4.475194 6.439381 2.502089 5.018056 5.362981 7.106124 0.000000 4.619116 4.952886 6.264527 5.881712 6.470292 3.430461 6.749252 6.067846 7.801002 3.924939 2.170121 7.106238 8.632837 3.439864 1.095152 8.331150 2.180210 7.813897 5.162091 8.310745 5.018440 2.518614 7.124113 9.664801 4.347813 0.000000 6.385949 7.672117 7.616547 5.413887 3.940272 6.567442 6.353641 3.443218 3.441939 6.025087 7.680269 2.181716 2.181193 6.716460 8.231633 1.095309 7.800229 6.357872 4.342942 4.347283 5.351897 8.279072 2.513845 2.514538 6.639723 9.181992 0.000000 5.351705 6.133572 7.388192 6.378807 6.542759 3.915848 7.535454 6.007517 7.657203 3.443381 3.443426 6.709323 8.219309 2.180485 2.180762 7.795994 1.095101 8.564403 5.328781 8.250081 4.348370 4.357424 6.636874 9.166566 2.514054 2.513629 8.484476 0.000000 0.6820810 0.3878946 0.2688446 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:16,17,12,13,14,15,8,9,10,11,7,5,6,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:28NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s1;s4;s1;s3s4;s5;s5;s6;s6;s8;s9;s10;s11;s12s13;s14s15;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.434222 0.000000 2.221597 1.342853 0.000000 1.392986 2.319852 2.291743 0.000000 2.571549 3.753137 3.726057 1.474722 0.000000 1.436339 2.461233 3.563958 2.579427 3.247930 0.000000 2.207312 2.231068 1.389514 1.407661 2.594840 3.627725 0.000000 3.166007 4.492665 4.730973 2.531692 1.422377 3.345966 3.767885 0.000000 3.753975 4.771269 4.462510 2.498575 1.421555 4.497102 3.153931 2.449058 0.000000 2.477677 3.653423 4.607743 3.169462 3.328838 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -703.136611629906 -703.110953271485 0.025658358420 -703.290872112555 -0.179918841069 -703.327178630578 -0.036306518023 -703.360119811231 -0.032941180653 -703.362830578931 -0.002710767700 -703.363067900805 -0.000237321875 -703.363098157515 -0.000030256710 -703.363113776298 -0.000015618783 -703.363019285918 0.000094490380 -703.363019430559 -0.000000144641 -703.363019577404 -0.000000146845 -703.363019710529 -0.000000133125 -703.363019741169 -0.000000030640 -703.363019742514 -0.000000001345 -703.363019742631 -0.000000000117 -703.363019742650 -0.000000000019 -703.363019742649 0.000000000001 -703.363019743 18 6.998739094272e+02 -3.777418389692e+03 1.302505791630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15935 0.83073 0.83935 0.77259 0.96777 0.96479 1.10155 0.14183 0.13819 0.42173 1.16044 0.82959 0.94238 0.88495 1.06049 0.75356 0.90208 0.22001 0.03027 0.28032 1.16006 0.83001 0.91557 0.79864 0.88938 1.09189 0.85090 0.00821 0.24627 0.28996 1.17431 0.81402 0.76162 0.34680 0.82012 0.93925 0.83794 -0.08416 -0.06116 0.21726 1.17434 0.81395 0.75502 0.40874 0.87978 0.85783 0.87336 -0.06609 0.02214 -0.08075 1.17436 0.81410 0.76437 0.32303 0.87562 0.83598 0.87176 0.01003 -0.10728 0.03084 1.17435 0.81409 0.76230 0.54795 0.89650 0.88896 0.83249 0.13124 0.14878 0.24515 1.17439 0.81399 0.75303 0.54701 0.90937 0.84366 0.85741 0.16559 0.11669 0.16848 1.17439 0.81402 0.75244 0.56527 0.88064 0.86233 0.86688 0.08260 0.19630 0.20313 1.17437 0.81405 0.75434 0.53050 0.89328 0.89714 0.82978 0.17134 0.04631 0.22150 1.17438 0.81406 0.75495 0.55260 0.85860 0.94070 0.81725 0.11004 0.15431 0.20011 1.17442 0.81414 0.75577 0.52491 0.88159 0.85700 0.86636 0.00951 0.18151 0.16452 1.17442 0.81415 0.75581 0.52527 0.90069 0.84424 0.86011 0.14190 0.07590 0.12835 1.17441 0.81415 0.75636 0.52699 0.86180 0.92053 0.82286 0.04604 0.12448 0.16494 1.17442 0.81415 0.75625 0.53072 0.88224 0.89877 0.82328 0.17292 -0.03574 0.19185 1.17443 0.81417 0.75659 0.53352 0.89811 0.85518 0.84676 0.12793 0.15585 0.07515 1.17442 0.81417 0.75630 0.53602 0.86867 0.92089 0.81239 0.11097 0.10725 0.14161 0.51131 0.21342 0.51534 0.22173 0.51494 0.23677 0.51349 0.21744 0.51035 0.21489 0.51552 0.25107 0.51539 0.25299 0.51515 0.25151 0.51497 0.25084 0.51533 0.25017 0.51519 0.25082 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 N N N 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 -0.337897 -0.064088 -0.080882 0.234009 0.361693 0.407195 -0.441812 -0.349612 -0.398006 -0.332596 -0.377011 -0.229735 -0.220832 -0.212568 -0.208860 -0.237680 -0.242683 0.275271 0.262926 0.248290 0.269073 0.274759 0.233412 0.231612 0.233339 0.234188 0.234501 0.233993 0.00000 9.49779522e-01 1.92697595e+00 -3.01721725e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4141 4.8979 -0.7669 5.5141 -87.3643 -105.0272 -96.0361 -8.9016 8.5783 0.4877 8.7782 -8.8847 0.1065 -8.9016 8.5783 0.4877 16.3679 59.5571 -11.9037 21.2554 31.7376 -12.6365 2.8413 -2.5409 -11.7963 -14.5343 -3088.6981 -1940.7715 -405.3651 76.3039 59.9186 -78.6547 171.6731 -101.2053 131.4992 -786.7265 -599.9041 -366.8164 5.5847 -30.7359 29.0655 0 -703.3630197 6.657E-9 1.619E-4 6.5263821,-6.60554,0.0791579,-6.6181548,6.377765,0.3626231 C01 [X(C14H11N3)] 0.9497795 1.926976 -0.3017217 @ -0.000054666 0.000292828 0.000113903 -0.000064417 0.000140296 0.000224760 -0.000183411 -0.000703122 -0.000241108 0.000041753 -0.000517050 -0.000196822 -0.000278577 0.000034500 -0.000086070 0.000193831 -0.000248906 -0.000047002 0.000090313 0.000805933 0.000165635 0.000033053 0.000010775 0.000018528 0.000138088 0.000036981 0.000071490 0.000052130 0.000017561 0.000048080 0.000017129 -0.000108554 -0.000044360 0.000001132 0.000086947 -0.000091980 0.000064078 -0.000077491 0.000111798 0.000072753 0.000105033 0.000078794 -0.000141233 0.000019491 -0.000087373 0.000106935 0.000131489 -0.000067331 -0.000093345 0.000087377 -0.000020579 0.000006781 -0.000169463 0.000026265 -0.000081232 0.000010406 -0.000041219 -0.000015668 -0.000050068 0.000056307 0.000047401 -0.000035093 0.000020831 0.000026973 -0.000033702 0.000007702 -0.000029042 0.000038218 -0.000055777 0.000049543 -0.000010516 0.000032422 0.000013488 0.000046921 0.000031998 -0.000040257 -0.000014759 -0.000015616 0.000055157 0.000040804 -0.000016681 -0.000028692 0.000063164 0.000003405 210.16989999999993 AuxInfo=1/0/N:16,17,12,13,14,15,8,9,10,11,7,5,6,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:28NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s1;s4;s1;s3s4;s5;s5;s6;s6;s8;s9;s10;s11;s12s13;s14s15;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000281048 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H11N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 210.16989999999993 0 1 AuxInfo=1/0/N:16,17,12,13,14,15,8,9,10,11,7,5,6,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:28NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s1;s4;s1;s3s4;s5;s5;s6;s6;s8;s9;s10;s11;s12s13;s14s15;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31320.inp" -scrdir="/scratch/" chk=000281048-Freq.chk nprocshared=4 mem=3GB #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 000281048 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 14 14 14 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000832 0.000166 0.022658 0.009804 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.267943e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1071.6756688919 192 452 192 58 58 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 28 28 28 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 0 210.16989999999993 AuxInfo=1/0/N:16,17,12,13,14,15,8,9,10,11,7,5,6,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:28NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s1;s4;s1;s3s4;s5;s5;s6;s6;s8;s9;s10;s11;s12s13;s14s15;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.434222 0.000000 2.221597 1.342853 0.000000 1.392986 2.319852 2.291743 0.000000 2.571549 3.753137 3.726057 1.474722 0.000000 1.436339 2.461233 3.563958 2.579427 3.247930 0.000000 2.207312 2.231068 1.389514 1.407661 2.594840 3.627725 0.000000 3.166007 4.492665 4.730973 2.531692 1.422377 3.345966 3.767885 0.000000 3.753975 4.771269 4.462510 2.498575 1.421555 4.497102 3.153931 2.449058 0.000000 2.477677 3.653423 4.607743 3.169462 3.328838 1.415362 4.404403 3.295405 4.351997 0.000000 2.451455 2.921382 4.198853 3.738261 4.487662 1.415109 4.586815 4.366690 5.816018 2.460253 0.000000 4.551515 5.888282 6.052530 3.818491 2.457612 4.617962 4.968965 1.410132 2.822349 4.283772 5.607954 0.000000 4.979885 6.104937 5.846951 3.798830 2.459988 5.510371 4.523558 2.826344 1.411079 5.142614 6.797675 2.444668 0.000000 3.759938 4.810745 5.894718 4.553282 4.596197 2.439307 5.791550 4.269583 5.587258 1.410893 2.829832 5.028236 6.187318 0.000000 3.742619 4.282218 5.581057 4.964889 5.492225 2.439111 5.930621 5.142757 6.786032 2.829817 1.410722 6.195607 7.614801 2.445924 0.000000 5.307465 6.580272 6.528893 4.318661 2.844965 5.564616 5.281969 2.451153 2.449004 5.117058 6.714176 1.414684 1.414003 5.944811 7.362445 0.000000 4.256636 5.069672 6.307163 5.299418 5.541031 2.820749 6.441644 5.103802 6.693879 2.451975 2.451982 5.942577 7.353636 1.414176 1.414377 7.025965 0.000000 3.272535 3.253454 2.164506 2.250844 3.014948 4.674501 1.086634 4.250074 3.152954 5.354642 5.654301 5.265803 4.430700 6.756749 6.995570 5.346976 7.473898 0.000000 2.943627 4.234897 4.706012 2.762726 2.185077 2.858191 4.010434 1.094638 3.443860 3.042277 3.599214 2.171708 3.920799 3.863790 4.320395 3.439818 4.433973 4.662679 0.000000 3.972601 4.734022 4.209456 2.700028 2.178980 4.901640 2.920593 3.441149 1.095611 4.834394 6.242981 3.917888 2.177505 6.139501 7.295267 3.441806 7.256856 2.713815 4.349397 0.000000 2.714701 3.954915 4.649451 2.949349 2.838651 2.181890 4.191159 3.040254 3.579470 1.093761 3.450280 3.881767 4.319768 2.179049 3.923383 4.451161 3.444224 5.010934 3.166903 4.017756 0.000000 2.654868 2.653275 3.887473 3.937645 4.890359 2.170714 4.505236 4.860233 6.239628 3.443185 1.093416 6.170472 7.306378 3.923004 2.188911 7.282028 3.450490 5.543867 4.057953 6.596434 4.342691 0.000000 5.249271 6.598889 6.882233 4.699442 3.446679 5.102408 5.887687 2.170883 3.917603 4.735874 5.898842 1.095282 3.438650 5.224900 6.300308 2.179911 5.994794 6.235279 2.493125 5.013155 4.501008 6.480133 0.000000 5.898453 6.938829 6.558687 4.670318 3.449158 6.485489 5.211072 3.921698 2.173116 6.062851 7.809893 3.439345 1.095363 7.094203 8.630015 2.180147 8.319274 4.950219 5.016153 2.503001 5.155709 8.317616 4.347015 0.000000 4.643489 5.749708 6.754734 5.256368 5.079921 3.430356 6.530421 4.714958 5.873402 2.169715 3.924953 5.219132 6.286584 1.095157 3.440187 5.991980 2.180526 7.430425 4.475194 6.439381 2.502089 5.018056 5.362981 7.106124 0.000000 4.619116 4.952886 6.264527 5.881712 6.470292 3.430461 6.749252 6.067846 7.801002 3.924939 2.170121 7.106238 8.632837 3.439864 1.095152 8.331150 2.180210 7.813897 5.162091 8.310745 5.018440 2.518614 7.124113 9.664801 4.347813 0.000000 6.385949 7.672117 7.616547 5.413887 3.940272 6.567442 6.353641 3.443218 3.441939 6.025087 7.680269 2.181716 2.181193 6.716460 8.231633 1.095309 7.800229 6.357872 4.342942 4.347283 5.351897 8.279072 2.513845 2.514538 6.639723 9.181992 0.000000 5.351705 6.133572 7.388192 6.378807 6.542759 3.915848 7.535454 6.007517 7.657203 3.443381 3.443426 6.709323 8.219309 2.180485 2.180762 7.795994 1.095101 8.564403 5.328781 8.250081 4.348370 4.357424 6.636874 9.166566 2.514054 2.513629 8.484476 0.000000 C14H11N3 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 0 210.16989999999993 AuxInfo=1/0/N:16,17,12,13,14,15,8,9,10,11,7,5,6,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:28NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s1;s4;s1;s3s4;s5;s5;s6;s6;s8;s9;s10;s11;s12s13;s14s15;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6820810 0.3878946 0.2688446 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= 7750 NPrTT= 40293 LenC2= 7128 LenP2D= 24129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.94D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 190 190 190 190 190 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -703.136532758817 -703.110946450648 0.025586308169 -703.290760572322 -0.179814121674 -703.327066546750 -0.036305974428 -703.360015260691 -0.032948713941 -703.362725178739 -0.002709918048 -703.362962450641 -0.000237271901 -703.362992762233 -0.000030311592 -703.363008381279 -0.000015619047 -703.363098118606 -0.000089737326 -703.363098409636 -0.000000291030 -703.363098457832 -0.000000048196 -703.363098698506 -0.000000240674 -703.363098738189 -0.000000039682 -703.363098739480 -0.000000001291 -703.363098739493 -0.000000000013 -703.363098739540 -0.000000000046 -703.363098739528 0.000000000012 -703.363098740 18 6.998734146901e+02 -3.777417405018e+03 1.302505222696e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 402653184 MDV= 230868711 LenX= 230868711 LenY= 230831406 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255482. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.93D-15 1.15D-09 XBig12= 4.82D+02 1.16D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.93D-15 1.15D-09 XBig12= 1.47D+02 2.77D+00. 84 vectors produced by pass 2 Test12= 8.93D-15 1.15D-09 XBig12= 6.47D-01 6.72D-02. 84 vectors produced by pass 3 Test12= 8.93D-15 1.15D-09 XBig12= 4.18D-04 1.51D-03. 69 vectors produced by pass 4 Test12= 8.93D-15 1.15D-09 XBig12= 1.16D-07 2.78D-05. 13 vectors produced by pass 5 Test12= 8.93D-15 1.15D-09 XBig12= 1.09D-11 2.23D-07. 2 vectors produced by pass 6 Test12= 8.93D-15 1.15D-09 XBig12= 1.69D-15 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 420 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.552 -0.202 193.167 -22.667 0.719 99.628 398.651 10.251 414.109 -70.450 1.799 190.622 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1644.100S 2018-04-27T18:47:20.000+02:00 -14.08995 -14.05654 -14.02634 -9.96796 -9.96606 -9.94269 -9.93073 -9.92489 -9.92375 -9.92324 -9.92281 -9.92255 -9.92227 -9.92199 -9.92183 -9.92144 -9.92092 -1.00277 -0.85664 -0.79924 -0.78480 -0.74740 -0.69492 -0.69224 -0.69116 -0.68949 -0.60387 -0.58513 -0.57345 -0.56212 -0.54212 -0.52618 -0.50389 -0.46968 -0.45422 -0.43494 -0.43003 -0.42509 -0.41165 -0.40040 -0.39574 -0.39356 -0.38986 -0.38728 -0.35018 -0.34180 -0.33213 -0.32718 -0.32084 -0.31758 -0.28447 -0.27326 -0.26757 -0.24621 -0.23972 -0.22741 -0.22303 -0.21584 -0.08457 -0.05856 -0.05490 -0.04743 -0.02986 0.00854 0.07286 0.07829 0.08358 0.08725 0.11057 0.11457 0.11930 0.12172 0.12338 0.12978 0.13341 0.13695 0.13817 0.15244 0.16391 0.17283 0.18206 0.18927 0.19469 0.20926 0.21459 0.22984 0.24597 0.24672 0.26308 0.26587 0.26993 0.27906 0.28294 0.29259 0.30076 0.30765 0.31765 0.32591 0.33736 0.33992 0.34097 0.34431 0.35285 0.35602 0.35888 0.36184 0.36887 0.37553 0.37760 0.38224 0.39535 0.39970 0.40734 0.41300 0.42304 0.42759 0.43266 0.43735 0.44378 0.45176 0.46019 0.46937 0.48408 0.48993 0.50499 0.51829 0.53148 0.54539 0.55909 0.58101 0.59471 0.60107 0.61068 0.61509 0.61942 0.62059 0.63651 0.64728 0.66095 0.67872 0.68523 0.70721 0.72288 0.72518 0.75454 0.82786 0.86034 0.87505 0.89676 0.89976 0.91509 0.93027 0.95281 0.96499 0.96855 0.99101 0.99313 1.01956 1.04012 1.05775 1.09683 1.10966 1.14209 1.14394 1.17626 1.18093 1.24317 1.25075 1.31285 1.33141 1.35190 1.42414 1.46858 1.49044 1.53022 22.25418 22.31093 22.47760 22.52273 22.53857 22.54420 22.57789 22.61589 22.62177 22.65745 22.66735 22.67709 22.75673 22.76097 31.38078 31.48869 31.53333 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 N N N 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 -0.337824 -0.064127 -0.080851 0.234094 0.361752 0.406757 -0.441855 -0.349654 -0.398097 -0.332479 -0.376831 -0.229792 -0.220724 -0.212658 -0.208794 -0.237695 -0.242659 0.275291 0.262921 0.248333 0.269065 0.274742 0.233433 0.231580 0.233390 0.234163 0.234520 0.233999 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 N N N C C C C C C C C C C C C C C -0.337824 -0.064127 -0.080851 0.234094 0.361752 0.406757 -0.166564 -0.086733 -0.149763 -0.063414 -0.102089 0.003641 0.010856 0.020732 0.025369 -0.003175 -0.008660 0.00000 -7.28014028e-01 -2.04338446e+00 -2.09527990e-02 2.12552267e+02 -2.01590534e-01 1.93167050e+02 -2.26674356e+01 7.19077707e-01 9.96283261e+01 -10.3205 -0.0005 -0.0003 0.0007 4.7113 8.3269 35.5134 43.0690 67.2488 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.9421 42.9263 67.2418 109.2711 119.9989 148.1011 241.2641 289.8905 299.7449 341.7431 385.7329 404.2615 408.1257 483.3963 503.6140 546.3267 611.4555 615.2194 656.3176 672.3909 677.2719 691.9392 696.2130 702.4967 764.5182 768.9212 809.3817 841.9132 853.5157 890.6690 920.2207 926.2625 929.6316 974.2164 976.5020 980.1689 988.8792 989.2037 995.3828 999.4179 1022.3778 1032.9731 1077.4828 1081.7484 1090.0383 1101.4713 1174.1033 1175.3858 1185.7211 1193.6800 1202.2508 1250.5589 1280.6793 1318.9253 1320.1872 1371.9185 1384.8262 1390.3139 1437.7147 1444.2977 1464.7045 1489.2694 1538.9946 1584.9777 1597.9586 1611.0712 1616.8450 3130.2415 3135.3068 3136.9819 3146.2125 3148.7528 3158.1686 3160.8883 3171.0611 3171.7363 3180.3999 3244.7828 3.8631 4.4049 4.4743 5.7479 5.2957 5.1032 4.5808 6.1118 5.1630 5.9579 6.1877 2.8354 2.8563 5.3795 3.5410 4.0339 6.4915 6.4529 8.8059 6.6934 3.8716 3.0425 2.5406 2.1450 1.7027 1.7067 1.4648 1.2567 1.2475 4.9488 1.4848 1.5216 6.1993 1.4120 4.8637 1.5423 6.0951 6.0423 1.3164 1.3208 2.7016 1.9598 2.0904 1.6392 2.3904 1.8286 1.0521 1.0540 1.1109 1.1396 8.8987 3.9746 2.4627 1.4281 1.3210 4.6410 9.2040 5.8984 2.3632 2.3754 2.3411 2.6858 5.7381 6.0240 6.6844 6.1582 6.1960 1.0850 1.0854 1.0880 1.0896 1.0927 1.0966 1.0941 1.1017 1.0971 1.0993 1.0992 0.0028 0.0048 0.0119 0.0404 0.0449 0.0659 0.1571 0.3026 0.2733 0.4100 0.5424 0.2730 0.2803 0.7406 0.5291 0.7094 1.4300 1.4390 2.2349 1.7830 1.0463 0.8582 0.7255 0.6237 0.5864 0.5945 0.5654 0.5248 0.5354 2.3130 0.7408 0.7692 3.1566 0.7896 2.7325 0.8730 3.5117 3.4836 0.7685 0.7773 1.6638 1.2321 1.4299 1.1301 1.6734 1.3071 0.8545 0.8579 0.9202 0.9567 7.5782 3.6623 2.3798 1.4637 1.3565 5.1466 10.3996 6.7176 2.8781 2.9194 2.9592 3.5097 8.0075 8.9162 10.0564 9.4175 9.5434 6.2637 6.2861 6.3082 6.3547 6.3833 6.4444 6.4403 6.5270 6.5024 6.5513 6.8188 0.2926 0.3059 0.2912 0.0883 2.2467 1.5276 0.6073 2.2352 1.3226 0.3633 0.8082 0.0510 0.0744 6.0354 3.2034 17.0782 0.2115 0.2727 1.3625 7.8490 1.7351 13.3266 35.5071 36.3331 85.0924 71.9994 19.9249 0.3421 0.3922 63.7759 8.1862 5.0376 9.8167 0.4741 4.8515 2.0378 0.3379 0.3615 0.3299 0.1984 8.1288 5.1918 4.2169 13.2726 8.8294 5.9153 0.0866 0.0087 1.7094 0.3929 27.7404 6.1344 1.7877 1.1217 0.6548 3.0602 0.3517 12.2736 15.3383 9.3392 17.8805 71.9530 2.9153 0.9432 3.4427 20.4665 3.3333 1.7691 0.1710 0.8733 9.9636 17.3181 31.3658 25.4859 14.6343 9.2972 4.3400 1.6274 7 7 7 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 0.00 0.00 0.04 0.00 0.01 0.06 -0.01 0.00 0.08 0.00 0.00 0.04 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.06 0.09 -0.07 0.12 -0.08 0.07 -0.14 0.09 0.07 0.12 -0.08 -0.06 -0.14 0.08 -0.07 0.09 -0.08 0.07 -0.17 0.09 0.06 0.09 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