Gaussian 09 GINC-KIMIK2190 EGARCIAP Opt freq EM64L-G09RevD.01 14-May-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 18 18 (6D, 7F) 6-31G(d) RB3LYP 6-31G(d) FOpt #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=methylbutanoate,pcm) nosymm empiricaldispersion=gd3 scf=maxcyc=512 112.08500000000001 -1 1 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1/rA:18nO1CHHC3C3C3C3HC3HC3HHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;/rC:-1.0798,-3.1912,.2112;.0882,-2.5735,.3633;.6148,-2.7353,1.3661;.9183,-2.8859,-.3597;.0708,-1.0272,.2254;1.2237,-.2417,.3717;-1.1286,-.3745,-.0587;1.1758,1.1454,.2384;2.1754,-.7285,.591;-1.1831,1.0174,-.1944;-2.0095,-1.0021,-.1708;-.0341,1.8034,-.0465;2.086,1.7333,.3542;-2.1323,1.5032,-.4197;-.0837,3.3103,-.1684;-1.026,3.6456,-.6154;.0057,3.7987,.8117;.7371,3.6919,-.7882; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-95014.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=methylbutanoate,pcm) 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=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2201,71=1,72=132,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=132/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 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=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=132,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5,53=132/2 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Opt freq 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 0 0 0 0 1 0 1 0 1 1 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 2 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 1.3299 1.1442 1.1443 1.5526 1.4027 1.3948 1.3943 1.0912 1.3996 1.0874 1.4064 1.0897 1.3999 1.0899 1.5126 1.0955 1.0987 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 12 12 12 16 16 17 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 15 15 15 15 15 15 3 4 5 4 5 5 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 16 17 18 17 18 18 116.0258 115.9794 116.268 100.447 102.9275 102.9403 122.6372 119.5912 117.7713 121.2559 119.2031 119.5407 121.2437 116.5859 122.1701 120.9549 119.8561 119.189 121.0731 119.82 119.1068 117.7007 120.7033 121.5912 111.4715 111.6102 111.5689 107.3267 107.8546 106.7613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 3 4 4 2 2 7 7 2 2 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 8 8 8 10 10 10 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 6 7 6 7 6 7 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 16 17 18 16 17 18 179.4572 -0.7307 51.4825 -128.7054 -52.6183 127.1937 179.8276 0.0067 0.0123 -179.8086 -179.7967 0.0126 0.0244 179.8338 0.0665 -179.8541 179.8868 -0.0338 -0.1415 179.8086 -179.9401 0.01 -0.1766 179.0332 179.7445 -1.0458 0.2134 -178.9889 -179.7371 1.0606 166.7732 -73.2243 46.1253 -14.0482 105.9543 -134.6961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 108 0.10000e-02 0.10000e-05 F 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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. NBasis= 153 RedAO= T EigKep= 4.29D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Berny optimization. local minimum Step number 11 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00011 0.00343 0.01347 0.01497 0.02054 0.02086 0.02098 0.02107 0.02123 0.02151 0.02565 0.06997 0.07029 0.08037 0.08627 0.12088 0.15577 0.15986 0.16000 0.16005 0.16025 0.16067 0.16270 0.16537 0.22170 0.22227 0.23097 0.24136 0.24636 0.25304 0.27138 0.29245 0.31358 0.33183 0.33853 0.34039 0.34249 0.34737 0.34919 0.34956 0.35589 0.41379 0.42195 0.43174 0.45431 0.46149 0.48674 0.50669 -2.15683705e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.50536 2.16608 2.16609 2.93673 2.65017 2.63539 2.63472 2.06257 2.64412 2.05509 2.65732 2.06015 2.64521 2.06032 2.85883 2.07062 2.07658 2.07424 2.02856 2.02872 2.02746 1.75230 1.79328 1.79327 2.14516 2.08228 2.05574 2.11670 2.07917 2.08732 2.11560 2.02905 2.13854 2.11038 2.09264 2.08016 2.11346 2.09166 2.07807 2.05448 2.10600 2.12265 1.94502 1.94984 1.94857 1.87347 1.87995 1.86269 3.12387 -0.01906 0.88944 -2.25350 -0.92468 2.21557 -3.14090 0.00216 0.00202 -3.13810 3.14137 -0.00139 -0.00150 3.13892 0.00053 -3.14066 3.14065 -0.00054 -0.00159 3.14039 3.14125 0.00004 -0.00355 3.12718 3.13765 -0.01481 0.00407 -3.12655 -3.13791 0.01466 2.97608 -1.21141 0.87298 -0.17681 1.91889 -2.27991 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 0.00000 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 0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00004 -0.00001 -0.00001 0.00002 0.00005 -0.00003 -0.00001 0.00008 0.00011 0.00008 0.00012 0.00008 0.00011 0.00003 0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00004 0.00017 0.00004 0.00017 -0.00005 -0.00018 -0.00004 -0.00017 0.00253 0.00259 0.00258 0.00267 0.00272 0.00271 0.00001 0.00000 -0.00001 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 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00004 -0.00001 -0.00003 0.00002 0.00004 0.00001 0.00003 0.00004 0.00006 0.00005 0.00002 0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00001 0.00001 0.00000 0.00006 -0.00003 -0.00002 0.00007 0.00011 0.00008 0.00012 0.00007 0.00011 0.00003 0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00002 0.00013 0.00003 0.00014 -0.00003 -0.00014 -0.00003 -0.00014 0.00258 0.00264 0.00263 0.00269 0.00276 0.00274 2.50537 2.16608 2.16608 2.93672 2.65019 2.63537 2.63471 2.06257 2.64413 2.05509 2.65733 2.06016 2.64520 2.06032 2.85883 2.07061 2.07657 2.07425 2.02856 2.02872 2.02745 1.75231 1.79327 1.79327 2.14515 2.08229 2.05574 2.11670 2.07916 2.08732 2.11560 2.02904 2.13855 2.11038 2.09265 2.08016 2.11346 2.09166 2.07807 2.05449 2.10596 2.12269 1.94500 1.94985 1.94857 1.87353 1.87992 1.86267 3.12394 -0.01896 0.88952 -2.25338 -0.92461 2.21568 -3.14087 0.00218 0.00201 -3.13812 3.14133 -0.00141 -0.00150 3.13894 0.00053 -3.14067 3.14066 -0.00054 -0.00157 3.14041 3.14125 0.00005 -0.00353 3.12731 3.13768 -0.01467 0.00404 -3.12669 -3.13794 0.01451 2.97866 -1.20877 0.87561 -0.17411 1.92165 -2.27717 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.004718 0.000932 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.823366e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 2 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 1.3258 1.1462 1.1462 1.5541 1.4024 1.3946 1.3942 1.0915 1.3992 1.0875 1.4062 1.0902 1.3998 1.0903 1.5128 1.0957 1.0989 1.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 4 2 2 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 12 12 12 16 16 17 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 15 15 15 15 15 15 3 4 5 4 5 5 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 16 17 18 17 18 18 116.2279 116.237 116.1647 100.3995 102.7475 102.7467 122.9085 119.3061 117.7853 121.2778 119.1275 119.5946 121.215 116.2558 122.5292 120.9159 119.8996 119.1845 121.0923 119.8432 119.0645 117.7132 120.6647 121.6191 111.4413 111.7176 111.6448 107.3419 107.7132 106.7242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 3 4 4 2 2 7 7 2 2 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 8 8 8 10 10 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 6 7 6 7 6 7 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 16 17 18 16 17 178.9848 -1.0922 50.961 -129.1161 -52.9803 126.9427 -179.9603 0.1239 0.1157 -179.8001 179.9871 -0.0799 -0.086 179.847 0.0305 -179.9466 179.9459 -0.0311 -0.091 179.9313 179.9803 0.0026 -0.2032 179.1743 179.774 -0.8485 0.2331 -179.1381 -179.789 0.8398 170.5167 -69.4086 50.018 -10.1304 109.9443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0118366271 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylButanoate 5.560700 1.925989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1/rA:18nO1CHHC3C3C3C3HC3HC3HHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;/rC:-1.0798,-3.1912,.2112;.0882,-2.5735,.3633;.6148,-2.7353,1.3661;.9183,-2.8859,-.3597;.0708,-1.0272,.2254;1.2238,-.2417,.3717;-1.1286,-.3745,-.0587;1.1758,1.1454,.2383;2.1754,-.7285,.591;-1.1831,1.0174,-.1944;-2.0095,-1.0021,-.1708;-.0341,1.8034,-.0465;2.086,1.7333,.3542;-2.1323,1.5032,-.4197;-.0837,3.3103,-.1684;-1.026,3.6456,-.6154;.0057,3.7987,.8117;.7371,3.692,-.7882; 0.000000 1.329939 0.000000 2.100803 1.144216 0.000000 2.100308 1.144256 1.758796 0.000000 2.450889 1.552567 2.124748 2.124958 0.000000 3.745880 2.593695 2.752797 2.760504 1.402742 0.000000 2.830022 2.548433 3.262332 3.253882 1.394771 2.395060 0.000000 4.888191 3.876758 4.080006 4.083611 2.437505 1.394311 2.776403 0.000000 4.099440 2.795111 2.657724 2.671871 2.156892 1.091236 3.385838 2.152963 0.000000 4.229354 3.849963 4.444144 4.436133 2.434979 2.774648 1.399554 2.401663 3.865849 0.000000 2.408826 2.674895 3.500440 3.486621 2.117887 3.365480 1.087423 3.863320 4.262494 2.182172 0.000000 5.109318 4.397746 4.797476 4.795273 2.845535 2.437053 2.437401 1.406370 3.420351 1.399901 3.433374 0.000000 5.856026 4.747670 4.812148 4.817760 3.420212 2.155067 3.866066 1.089699 2.474817 3.391181 4.952856 2.158730 0.000000 4.852136 4.707845 5.357310 5.345513 3.416610 3.864481 2.159532 3.391855 4.955693 1.089866 2.520627 2.152175 4.294845 0.000000 6.588225 5.910274 6.276240 6.279596 4.358047 3.823263 3.831567 2.537383 4.689567 2.542900 4.722791 1.512632 2.732633 2.743216 0.000000 6.886750 6.393502 6.879977 6.819569 4.872896 4.598540 4.059712 3.439141 5.553144 2.666294 4.771329 2.168259 3.779051 2.419063 1.095517 0.000000 7.099099 6.388548 6.585693 6.847594 4.861829 4.242881 4.411277 2.955984 5.025154 3.187618 5.298455 2.172436 2.966929 3.369946 1.098742 1.767585 0.000000 7.188677 6.403387 6.779766 6.594318 4.872555 4.129822 4.533064 2.780467 4.848856 3.345557 5.473462 2.170629 2.638297 3.627648 1.097042 1.772181 1.762373 0.000000 4.7519802 0.9526772 0.8014567 -10.14691 -10.14363 -10.13218 -10.13040 -0.83472 -0.80620 -0.72876 -0.69706 -0.65114 -0.56688 -0.55542 -0.51194 -0.44129 -0.41716 -0.40348 -0.39078 -0.37187 -0.35610 -0.35104 -0.34320 -0.29905 -0.29777 -0.28782 -0.25965 -0.20874 -0.18853 -0.11027 -0.10330 0.04050 0.04770 0.13136 0.15371 0.16173 0.17587 0.18354 0.20187 0.21391 0.22261 0.23243 0.26586 0.26755 0.31102 0.32147 0.36372 0.37542 0.39456 0.41310 0.52082 0.54935 0.55364 0.57977 0.59091 0.59828 0.60499 0.63246 0.63480 0.64264 0.66182 0.68368 0.69555 0.72545 0.73920 0.74933 0.76151 0.77090 0.78120 0.79856 0.84487 0.86614 0.87538 0.89341 0.89845 0.90522 0.93017 0.94471 0.95685 0.96806 0.98832 1.03913 1.05087 1.06423 1.14106 1.16066 1.17901 1.20803 1.23055 1.25504 1.28385 1.30582 1.31705 1.41769 1.45497 1.47543 1.49653 1.49997 1.51827 1.53179 1.56277 1.73586 1.78611 1.82586 1.84711 1.86287 1.86973 1.88631 1.92267 1.93817 1.95542 1.96366 2.02647 2.07232 2.08225 2.14458 2.15142 2.17127 2.17950 2.20335 2.23495 2.29324 2.32213 2.34369 2.35591 2.37281 2.39102 2.41233 2.47315 2.56711 2.61824 2.64420 2.67238 2.72028 2.79937 2.83690 2.87125 2.91251 2.96419 3.02396 3.14647 3.44999 3.93611 4.12914 4.15690 4.17273 4.25935 4.35134 4.38192 4.50478 4.75940 3.5162 12.1761 -1.0105 12.7139 -59.4946 -95.3385 -58.9730 -11.6131 1.3837 2.6876 11.7741 -24.0698 12.2957 -11.6131 1.3837 2.6876 18.1176 135.8784 -19.6632 43.3522 18.6575 -7.4757 4.1113 2.5444 -15.5250 -1.8750 -363.2662 -1953.5701 -101.3436 -58.4687 -15.5762 -168.6463 85.5163 -25.1923 59.4583 -361.3066 -82.0138 -277.7661 19.2808 1.7318 -13.3939 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1/rA:18nO1CHHC3C3C3C3HC3HC3HHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;/rC:-1.0838,-3.1837,.2102;.084,-2.5748,.3629;.6111,-2.7349,1.3681;.917,-2.8878,-.3596;.0732,-1.027,.224;1.2236,-.2401,.3791;-1.1249,-.3763,-.0693;1.1748,1.1471,.2478;2.1738,-.727,.6057;-1.1804,1.0154,-.2029;-2.0005,-1.0105,-.1869;-.0341,1.803,-.0448;2.0831,1.737,.3722;-2.1289,1.5009,-.4336;-.0841,3.31,-.1677;-1.05,3.6481,-.5594;.066,3.8024,.8032;.6988,3.6878,-.8379; 0.000000 1.325780 0.000000 2.101135 1.146240 0.000000 2.101239 1.146243 1.761271 0.000000 2.447405 1.554052 2.124866 2.124856 0.000000 3.743942 2.598073 2.752681 2.765909 1.402410 0.000000 2.821489 2.545895 3.262265 3.249781 1.394586 2.394794 0.000000 4.884470 3.880190 4.079530 4.088517 2.437411 1.394235 2.776703 0.000000 4.099191 2.800122 2.656118 2.679655 2.155966 1.091467 3.385249 2.153663 0.000000 4.220395 3.848164 4.443178 4.433770 2.434170 2.773824 1.399206 2.401570 3.865266 0.000000 2.391797 2.663571 3.494553 3.473603 2.114093 3.362845 1.087509 3.863525 4.258328 2.185617 0.000000 5.102338 4.398394 4.796371 4.796639 2.844833 2.436361 2.437228 1.406191 3.420385 1.399786 3.435524 0.000000 5.853929 4.752746 4.812128 4.825398 3.420778 2.155865 3.866856 1.090185 2.476708 3.391480 4.953527 2.158921 0.000000 4.842677 4.705622 5.356817 5.342621 3.416466 3.864070 2.159803 3.391816 4.955521 1.090273 2.526706 2.151949 4.294972 0.000000 6.581030 5.911126 6.275583 6.281113 4.357563 3.822635 3.831728 2.536917 4.689784 2.543319 4.726485 1.512828 2.731850 2.743178 0.000000 6.875042 6.392300 6.871457 6.828403 4.871575 4.600881 4.054864 3.443327 5.558046 2.659956 4.769134 2.168216 3.786389 2.406360 1.095726 0.000000 7.104822 6.392428 6.584232 6.843616 4.864045 4.226275 4.431839 2.930604 4.999712 3.214542 5.330528 2.174047 2.918956 3.412422 1.098880 1.768038 0.000000 7.175843 6.406280 6.791534 6.596597 4.873254 4.145468 4.520365 2.803676 4.873414 3.328105 5.457447 2.172198 2.680748 3.597505 1.097640 1.771239 1.762538 0.000000 4.7506834 0.9537962 0.8022358 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= 152 152 152 152 152 MxSgAt= 18 MxSgA2= 18. 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. NBasis= 153 RedAO= T EigKep= 4.28D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 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= 152 152 152 152 152 MxSgAt= 18 MxSgA2= 18. 1 1.38338648e+00 4.79045688e+00 -3.97551968e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 6 1 1 6 6 6 6 1 6 1 6 1 1 6 1 1 1 0.002100857 0.001921454 0.000432128 -0.003540455 -0.002326835 -0.000536720 0.000378047 0.000273150 0.000571304 0.000548783 0.000267308 -0.000346298 0.000527299 0.000026498 0.000085768 -0.000524537 0.000430892 -0.000127911 -0.000371995 0.000328810 -0.000185313 -0.000316745 -0.000043938 -0.000036736 0.000009298 -0.000183600 -0.000011255 0.000645218 -0.000358907 0.000156628 0.000415354 -0.000563541 0.000029991 0.000016867 -0.000329426 -0.000066929 0.000236034 0.000226785 0.000003976 -0.000192258 0.000132844 -0.000041328 0.000151329 -0.000334064 0.000241298 -0.000095549 0.000092212 -0.000078286 -0.000044100 0.000269203 0.000099040 0.000056554 0.000171155 -0.000189356 0.003540455 0.000750974 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -385.559818268094 -385.559818591308 -0.000000323214 -385.559818591817 -0.000000000509 -385.559818597320 -0.000000005503 -385.559818597436 -0.000000000117 -385.559818597477 -0.000000000041 -385.559818597473 0.000000000004 -385.559818597 7 3.819477077423e+02 -1.714842873549e+03 5.439029280216e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=75239145. IVT= 341083 IEndB= 341083 NGot= 5502926848 MDV= 5433183895 LenX= 5433183895 LenY= 5433160045 Requested convergence on RMS density matrix=1.00D-08 within 512 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT1577.700S 2024-05-14T22:10:13.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C H H C C C C H C H C H H C H H H -0.781105 0.011791 -0.017344 -0.016994 0.119187 -0.197911 -0.202365 -0.201060 0.097745 -0.204444 0.107076 0.163622 0.102500 0.102008 -0.532395 0.148324 0.152258 0.149107 -1.00000 -10.14686 -10.14355 -10.13171 -10.12995 -0.83687 -0.80639 -0.72862 -0.69689 -0.65097 -0.56650 -0.55537 -0.51156 -0.44137 -0.41705 -0.40306 -0.39070 -0.37165 -0.35601 -0.35102 -0.34298 -0.29907 -0.29784 -0.28743 -0.26080 -0.20866 -0.18846 -0.11109 -0.10418 0.04079 0.04782 0.13138 0.15383 0.16137 0.17607 0.18348 0.20143 0.21522 0.22230 0.23260 0.26593 0.26750 0.31148 0.32092 0.36362 0.37591 0.39429 0.41353 0.52106 0.55025 0.55361 0.58032 0.59133 0.59865 0.60496 0.63275 0.63461 0.64254 0.66225 0.68512 0.69648 0.72629 0.73887 0.74897 0.76068 0.77102 0.78145 0.79840 0.84501 0.86622 0.87510 0.89216 0.89811 0.90553 0.92925 0.94496 0.95608 0.96781 0.98856 1.03904 1.05141 1.06421 1.14250 1.16081 1.17869 1.20849 1.23042 1.25657 1.28582 1.30578 1.31741 1.41680 1.45469 1.47505 1.49647 1.50062 1.51881 1.53211 1.56295 1.73722 1.78551 1.82468 1.84760 1.86238 1.86930 1.88715 1.92053 1.93887 1.95491 1.96347 2.02630 2.07333 2.08315 2.14524 2.15150 2.17172 2.17856 2.20516 2.23129 2.29378 2.32753 2.34512 2.35616 2.36995 2.39269 2.41258 2.47279 2.56871 2.62180 2.64450 2.67365 2.72109 2.80007 2.83798 2.87193 2.91306 2.96442 3.02456 3.14662 3.45031 3.93908 4.12932 4.15688 4.17303 4.25928 4.35101 4.38232 4.50447 4.75949 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C H H C C C C H C H C H H C H H H -0.776994 0.013887 -0.019270 -0.019010 0.118180 -0.198390 -0.202206 -0.200841 0.097423 -0.205070 0.107393 0.164061 0.102474 0.101792 -0.532723 0.148125 0.151775 0.149393 -1.00000 1.37908173e+00 4.76685478e+00 -3.97594963e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5053 12.1161 -1.0106 12.6534 -59.5682 -95.0945 -58.9832 -11.5113 1.3970 2.6761 11.6471 -23.8792 12.2321 -11.5113 1.3970 2.6761 18.0995 134.6095 -19.6934 43.0390 18.6398 -7.4151 4.1728 2.5486 -15.4474 -1.8272 -363.1352 -1947.5781 -102.1663 -59.0750 -16.3550 -167.4251 84.9305 -26.2461 59.0925 -361.1316 -81.9778 -277.7495 19.3207 1.4013 -13.1296 0 -385.5598186 5.231E-9 5.989E-6 8.6593527,-17.753611,9.0942582,-8.5583515,1.0386042,1.9896339 C01 [X(C8H9O1)] 1.1898938 4.7636588 -0.1990877 -0.000005120 0.000000266 0.000017064 0.000005786 0.000001661 0.000009738 -0.000001295 0.000005762 0.000012184 -0.000004003 -0.000002228 0.000013650 -0.000001880 0.000001388 0.000005516 -0.000000355 -0.000000288 0.000003187 -0.000002313 0.000001364 0.000005928 0.000000174 0.000001433 -0.000003998 0.000000005 0.000001325 0.000001240 -0.000001105 -0.000003271 -0.000000388 0.000000024 -0.000001707 0.000007835 0.000000317 -0.000001041 -0.000010128 0.000001818 0.000000752 -0.000009170 0.000000795 -0.000000677 -0.000003200 0.000002226 -0.000000927 -0.000010023 0.000001737 -0.000003384 -0.000011094 0.000003070 0.000004962 -0.000014057 0.000000118 -0.000005389 -0.000014285 112.08500000000001 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1/rA:18nO1CHHC3C3C3C3HC3HC3HHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;/rC:-1.0838,-3.1837,.2102;.084,-2.5748,.3629;.6111,-2.7349,1.3681;.917,-2.8878,-.3596;.0732,-1.027,.224;1.2236,-.2401,.3791;-1.1249,-.3763,-.0693;1.1748,1.1471,.2478;2.1738,-.727,.6057;-1.1804,1.0154,-.2029;-2.0005,-1.0105,-.1869;-.0341,1.803,-.0448;2.0831,1.737,.3722;-2.1289,1.5009,-.4336;-.0841,3.31,-.1677;-1.05,3.6481,-.5594;.066,3.8024,.8032;.6988,3.6878,-.8379; Gaussian 09 GINC-KIMIK2190 EGARCIAP Opt freq EM64L-G09RevD.01 RB3LYP 6-31G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1/rA:18nO1CHHC3C3C3C3HC3HC3HHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;/rC:-1.0838,-3.1837,.2102;.084,-2.5748,.3629;.6111,-2.7349,1.3681;.917,-2.8878,-.3596;.0732,-1.027,.224;1.2236,-.2401,.3791;-1.1249,-.3763,-.0693;1.1748,1.1471,.2478;2.1738,-.727,.6057;-1.1804,1.0154,-.2029;-2.0005,-1.0105,-.1869;-.0341,1.803,-.0448;2.0831,1.737,.3722;-2.1289,1.5009,-.4336;-.0841,3.31,-.1677;-1.05,3.6481,-.5594;.066,3.8024,.8032;.6988,3.6878,-.8379; Opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 0 0 0 0 1 0 1 0 1 1 0 1 1 1 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-95015.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 2 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 1.3258 1.1462 1.1462 1.5541 1.4024 1.3946 1.3942 1.0915 1.3992 1.0875 1.4062 1.0902 1.3998 1.0903 1.5128 1.0957 1.0989 1.0976 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 1 1 1 3 3 4 2 2 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 12 12 12 16 16 17 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 15 15 15 15 15 15 3 4 5 4 5 5 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 16 17 18 17 18 18 116.2279 116.237 116.1647 100.3995 102.7475 102.7467 122.9085 119.3061 117.7853 121.2778 119.1275 119.5946 121.215 116.2558 122.5292 120.9159 119.8996 119.1845 121.0923 119.8432 119.0645 117.7132 120.6647 121.6191 111.4413 111.7176 111.6448 107.3419 107.7132 106.7242 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 1 1 3 3 4 4 2 2 7 7 2 2 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 8 8 8 10 10 10 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 6 7 6 7 6 7 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 16 17 18 16 17 18 178.9848 -1.0922 50.961 -129.1161 -52.9803 126.9427 -179.9603 0.1239 0.1157 -179.8001 179.9871 -0.0799 -0.086 179.847 0.0305 -179.9466 179.9459 -0.0311 -0.091 179.9313 179.9803 0.0026 -0.2032 179.1743 179.774 -0.8485 0.2331 -179.1381 -179.789 0.8398 170.5167 -69.4086 50.018 -10.1304 109.9443 -130.6291 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00012 0.00253 0.01576 0.01654 0.01828 0.02021 0.02132 0.02478 0.02592 0.02760 0.02840 0.05989 0.06113 0.07672 0.10059 0.10447 0.11412 0.12094 0.12367 0.12877 0.14732 0.14856 0.14934 0.15158 0.18087 0.18234 0.18944 0.19374 0.19820 0.21255 0.21823 0.24133 0.29749 0.31160 0.32799 0.33131 0.33643 0.34420 0.34604 0.35072 0.35243 0.36093 0.40960 0.41537 0.46492 0.46796 0.48878 0.50439 Angle between quadratic step and forces= 84.72 degrees. 1 2 0.00089802 0.00000099 0.00000096 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.50536 2.16608 2.16609 2.93673 2.65017 2.63539 2.63472 2.06257 2.64412 2.05509 2.65732 2.06015 2.64521 2.06032 2.85883 2.07062 2.07658 2.07424 2.02856 2.02872 2.02746 1.75230 1.79328 1.79327 2.14516 2.08228 2.05574 2.11670 2.07917 2.08732 2.11560 2.02905 2.13854 2.11038 2.09264 2.08016 2.11346 2.09166 2.07807 2.05448 2.10600 2.12265 1.94502 1.94984 1.94857 1.87347 1.87995 1.86269 3.12387 -0.01906 0.88944 -2.25350 -0.92468 2.21557 -3.14090 0.00216 0.00202 -3.13810 3.14137 -0.00139 -0.00150 3.13892 0.00053 -3.14066 3.14065 -0.00054 -0.00159 3.14039 3.14125 0.00004 -0.00355 3.12718 3.13765 -0.01481 0.00407 -3.12655 -3.13791 0.01466 2.97608 -1.21141 0.87298 -0.17681 1.91889 -2.27991 0.00000 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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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00001 0.00000 0.00000 0.00005 -0.00003 -0.00002 0.00007 0.00011 0.00009 0.00013 0.00008 0.00012 0.00003 0.00002 -0.00001 -0.00001 -0.00004 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00002 0.00013 0.00002 0.00013 -0.00003 -0.00014 -0.00003 -0.00013 0.00248 0.00255 0.00253 0.00259 0.00266 0.00264 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00001 0.00000 0.00000 0.00005 -0.00003 -0.00002 0.00007 0.00011 0.00009 0.00013 0.00008 0.00012 0.00003 0.00002 -0.00001 -0.00001 -0.00004 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00002 0.00013 0.00002 0.00013 -0.00003 -0.00014 -0.00003 -0.00013 0.00248 0.00255 0.00253 0.00259 0.00266 0.00264 2.50537 2.16608 2.16607 2.93673 2.65018 2.63538 2.63471 2.06257 2.64412 2.05509 2.65733 2.06016 2.64521 2.06032 2.85883 2.07061 2.07657 2.07425 2.02856 2.02872 2.02745 1.75231 1.79327 1.79328 2.14515 2.08228 2.05575 2.11670 2.07917 2.08732 2.11559 2.02903 2.13856 2.11038 2.09265 2.08016 2.11346 2.09166 2.07806 2.05449 2.10596 2.12269 1.94500 1.94984 1.94857 1.87352 1.87992 1.86267 3.12395 -0.01895 0.88953 -2.25337 -0.92460 2.21568 -3.14087 0.00218 0.00201 -3.13812 3.14133 -0.00142 -0.00150 3.13894 0.00053 -3.14066 3.14066 -0.00054 -0.00157 3.14041 3.14125 0.00005 -0.00353 3.12731 3.13767 -0.01468 0.00404 -3.12669 -3.13794 0.01452 2.97856 -1.20886 0.87551 -0.17421 1.92155 -2.27727 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.004548 0.000898 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.751800e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 2 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 1.3258 1.1462 1.1462 1.5541 1.4024 1.3946 1.3942 1.0915 1.3992 1.0875 1.4062 1.0902 1.3998 1.0903 1.5128 1.0957 1.0989 1.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 4 2 2 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 12 12 12 16 16 17 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 15 15 15 15 15 15 3 4 5 4 5 5 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 16 17 18 17 18 18 116.2279 116.237 116.1647 100.3995 102.7475 102.7467 122.9085 119.3061 117.7853 121.2778 119.1275 119.5946 121.215 116.2558 122.5292 120.9159 119.8996 119.1845 121.0923 119.8432 119.0645 117.7132 120.6647 121.6191 111.4413 111.7176 111.6448 107.3419 107.7132 106.7242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 3 4 4 2 2 7 7 2 2 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 8 8 8 10 10 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 6 7 6 7 6 7 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 16 17 18 16 17 178.9848 -1.0922 50.961 -129.1161 -52.9803 126.9427 -179.9603 0.1239 0.1157 -179.8001 179.9871 -0.0799 -0.086 179.847 0.0305 -179.9466 179.9459 -0.0311 -0.091 179.9313 179.9803 0.0026 -0.2032 179.1743 179.774 -0.8485 0.2331 -179.1381 -179.789 0.8398 170.5167 -69.4086 50.018 -10.1304 109.9443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0118259471 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion MethylButanoate 5.560700 1.925989 0.000000 1.325780 0.000000 2.101135 1.146240 0.000000 2.101239 1.146243 1.761271 0.000000 2.447405 1.554052 2.124866 2.124856 0.000000 3.743942 2.598073 2.752681 2.765909 1.402410 0.000000 2.821489 2.545895 3.262265 3.249781 1.394586 2.394794 0.000000 4.884470 3.880190 4.079530 4.088517 2.437411 1.394235 2.776703 0.000000 4.099191 2.800122 2.656118 2.679655 2.155966 1.091467 3.385249 2.153663 0.000000 4.220395 3.848164 4.443178 4.433770 2.434170 2.773824 1.399206 2.401570 3.865266 0.000000 2.391797 2.663571 3.494553 3.473603 2.114093 3.362845 1.087509 3.863525 4.258328 2.185617 0.000000 5.102338 4.398394 4.796371 4.796639 2.844833 2.436361 2.437228 1.406191 3.420385 1.399786 3.435524 0.000000 5.853929 4.752746 4.812128 4.825398 3.420778 2.155865 3.866856 1.090185 2.476708 3.391480 4.953527 2.158921 0.000000 4.842677 4.705622 5.356817 5.342621 3.416466 3.864070 2.159803 3.391816 4.955521 1.090273 2.526706 2.151949 4.294972 0.000000 6.581030 5.911126 6.275583 6.281113 4.357563 3.822635 3.831728 2.536917 4.689784 2.543319 4.726485 1.512828 2.731850 2.743178 0.000000 6.875042 6.392300 6.871457 6.828403 4.871575 4.600881 4.054864 3.443327 5.558046 2.659956 4.769134 2.168216 3.786389 2.406360 1.095726 0.000000 7.104822 6.392428 6.584232 6.843616 4.864045 4.226275 4.431839 2.930604 4.999712 3.214542 5.330528 2.174047 2.918956 3.412422 1.098880 1.768038 0.000000 7.175843 6.406280 6.791534 6.596597 4.873254 4.145468 4.520365 2.803676 4.873414 3.328105 5.457447 2.172198 2.680748 3.597505 1.097640 1.771239 1.762538 0.000000 4.7506834 0.9537962 0.8022358 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. NBasis= 153 RedAO= T EigKep= 4.28D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 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= 152 152 152 152 152 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -385.559818597485 -385.559818597 1 3.819477069132e+02 -1.714842874656e+03 5.439029299579e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=75239145. IVT= 341083 IEndB= 341083 NGot= 5502926848 MDV= 5433183895 LenX= 5433183895 LenY= 5433160045 Requested convergence on RMS density matrix=1.00D-08 within 512 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) 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= 5502926511 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=75818539. 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.95D-15 1.75D-09 XBig12= 1.51D+02 6.73D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.95D-15 1.75D-09 XBig12= 2.50D+01 1.11D+00. 54 vectors produced by pass 2 Test12= 6.95D-15 1.75D-09 XBig12= 1.77D-01 7.80D-02. 54 vectors produced by pass 3 Test12= 6.95D-15 1.75D-09 XBig12= 5.78D-04 4.36D-03. 54 vectors produced by pass 4 Test12= 6.95D-15 1.75D-09 XBig12= 8.14D-07 1.27D-04. 39 vectors produced by pass 5 Test12= 6.95D-15 1.75D-09 XBig12= 7.02D-10 3.27D-06. 5 vectors produced by pass 6 Test12= 6.95D-15 1.75D-09 XBig12= 4.66D-13 7.08D-08. 2 vectors produced by pass 7 Test12= 6.95D-15 1.75D-09 XBig12= 4.47D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 4.53D-15 Solved reduced A of dimension 316 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.389 -0.787 155.036 13.046 -8.623 56.892 163.410 3.872 182.935 18.369 -9.144 71.268 (Enter /mnt/data/applications/G09/g09/l716.exe) PT575.100S 2024-05-14T22:10:38.000 -10.14686 -10.14355 -10.13171 -10.12995 -0.83687 -0.80639 -0.72862 -0.69689 -0.65097 -0.56650 -0.55537 -0.51156 -0.44137 -0.41705 -0.40306 -0.39070 -0.37165 -0.35601 -0.35102 -0.34298 -0.29907 -0.29784 -0.28743 -0.26080 -0.20866 -0.18846 -0.11109 -0.10418 0.04079 0.04782 0.13138 0.15383 0.16137 0.17607 0.18348 0.20143 0.21522 0.22230 0.23260 0.26593 0.26750 0.31148 0.32092 0.36362 0.37591 0.39429 0.41353 0.52106 0.55025 0.55361 0.58032 0.59133 0.59865 0.60496 0.63275 0.63461 0.64254 0.66225 0.68512 0.69648 0.72629 0.73887 0.74897 0.76068 0.77102 0.78145 0.79840 0.84501 0.86622 0.87510 0.89216 0.89811 0.90553 0.92925 0.94496 0.95608 0.96781 0.98856 1.03904 1.05141 1.06421 1.14250 1.16081 1.17869 1.20849 1.23042 1.25657 1.28582 1.30578 1.31741 1.41680 1.45469 1.47505 1.49647 1.50062 1.51881 1.53211 1.56295 1.73722 1.78551 1.82468 1.84760 1.86238 1.86930 1.88715 1.92053 1.93887 1.95491 1.96347 2.02630 2.07333 2.08315 2.14524 2.15150 2.17172 2.17856 2.20516 2.23129 2.29378 2.32753 2.34512 2.35616 2.36995 2.39269 2.41258 2.47279 2.56871 2.62180 2.64450 2.67365 2.72109 2.80007 2.83798 2.87193 2.91306 2.96442 3.02456 3.14662 3.45031 3.93908 4.12932 4.15688 4.17303 4.25928 4.35101 4.38232 4.50447 4.75949 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C H H C C C C H C H C H H C H H H -0.776994 0.013887 -0.019270 -0.019010 0.118180 -0.198390 -0.202206 -0.200841 0.097424 -0.205070 0.107393 0.164061 0.102474 0.101792 -0.532723 0.148125 0.151775 0.149393 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 5 6 7 8 10 12 15 O C C C C C C C C -0.776994 -0.024393 0.118180 -0.100967 -0.094813 -0.098367 -0.103277 0.164061 -0.083430 -1.00000 1.37908081e+00 4.76685479e+00 -3.97595095e-01 1.20389376e+02 -7.87012565e-01 1.55035635e+02 1.30457118e+01 -8.62269507e+00 5.68916131e+01 -25.1534 -20.0665 -0.0011 0.0007 0.0010 23.7534 42.8521 97.5258 134.0814 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.7387 95.0039 133.8862 203.9711 294.4183 342.4810 394.1174 423.2595 493.1908 569.2302 651.4826 709.6791 726.5382 810.4925 825.2339 866.2336 948.5112 970.5702 1013.4971 1037.1374 1054.4943 1071.1734 1117.5260 1146.6963 1200.3907 1233.8513 1242.6794 1266.9339 1321.9865 1341.7663 1413.8178 1438.6889 1444.6495 1508.0599 1516.3961 1525.5316 1546.1128 1626.0461 1658.7847 2415.7381 2523.1626 3024.8716 3073.8747 3107.3983 3128.0407 3144.2464 3151.9954 3177.0987 1.0540 2.9792 2.6922 5.2912 3.3311 3.6810 3.8531 3.0996 2.5987 5.5021 6.9228 3.5452 4.0473 1.3029 4.9310 1.2522 1.2740 1.2835 1.4263 2.7273 1.8265 1.4937 1.4639 2.5473 1.4157 2.4135 4.9928 1.0949 1.4677 3.7280 1.5243 1.2430 2.2877 1.0471 1.1479 1.1477 2.3044 5.6386 5.5631 1.0918 1.0441 1.0393 1.0988 1.1007 1.0851 1.0882 1.0928 1.0909 0.0011 0.0158 0.0284 0.1297 0.1701 0.2544 0.3526 0.3272 0.3724 1.0504 1.7312 1.0520 1.2587 0.5043 1.9785 0.5536 0.6753 0.7123 0.8632 1.7284 1.1966 1.0098 1.0772 1.9735 1.2019 2.1649 4.5427 1.0354 1.5113 3.9544 1.7952 1.5159 2.8130 1.4030 1.5552 1.5737 3.2455 8.7839 9.0188 3.7538 3.9164 5.6029 6.1171 6.2619 6.2557 6.3383 6.3968 6.4878 0.1387 5.8403 0.0617 18.2745 2.3558 9.9987 7.9658 0.0196 4.9046 7.2424 0.5475 2.6731 1.3413 43.4232 8.6835 3.5853 0.0424 3.8248 4.7473 4.9562 12.3927 5.2903 26.9192 4.2116 2.7885 5.0731 211.8581 4.0743 15.9668 17.0377 140.4662 0.5378 19.6698 4.8719 34.5550 91.6118 35.8357 29.1037 2.5839 621.7939 600.0533 80.3658 42.4631 34.4429 34.7894 69.0775 69.0249 26.3800 0.01 0.00 -0.03 0.00 0.00 0.01 -0.03 0.00 0.02 0.02 0.01 0.03 0.00 0.00 0.01 -0.01 0.00 0.02 0.00 0.00 -0.01 -0.01 0.00 0.03 -0.01 0.00 0.04 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