Gaussian 09 GINC-KIMIK2174 EGARCIAP Opt freq EM64L-G09RevD.01 22-Apr-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 30 (6D, 7F) 6-31G(d) RB3LYP 6-31G(d) FOpt #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=methylpropanoate,pcm) nosymm empiricaldispersion=gd3 scf=maxcyc=512 168.10520000000002 -1 1 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19;27,25/E:(2,3)(4,5);;/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;;/rA:30nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;;s25;s25;s27;s27;s27;/rC:.4556,-1.6727,-1.2486;1.1971,-.9304,-.3554;1.1822,-1.3442,.6826;2.2813,-.9189,-.6177;.768,.5336,-.2316;1.5725,1.4697,.4349;-.4438,.9773,-.7674;1.1777,2.8004,.5636;2.5269,1.151,.8534;-.8422,2.3117,-.6359;-1.0761,.2541,-1.2721;-.042,3.2474,.0299;1.8249,3.5075,1.0801;-1.7922,2.6319,-1.0612;-.4765,4.6867,.1916;-1.296,4.9375,-.4902;-.8265,4.8872,1.2134;.3501,5.3804,-.0035;-1.9841,-2.0713,-.4411;-1.0239,-1.9146,-.7589;-2.0238,-1.7287,.9259;-1.6801,-.6978,1.1145;-3.0614,-1.8031,1.28;-1.4126,-2.4012,1.553;1.2273,-4.0985,-.7917;.9537,-3.1445,-1.0352;.3787,-4.47,.2714;-.6765,-4.2266,.0718;.4565,-5.5547,.4335;.6447,-3.9784,1.2271; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-37892.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=methylpropanoate,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=136,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=136/2 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=136,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5,53=136/2 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 19 20 21 22 23 24 25 26 27 28 29 30 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 16 1 12 1 1 1 16 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 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 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 1 0 1 1 1 0 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 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 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 19 19 21 21 21 25 25 27 27 27 2 20 26 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 20 21 22 23 24 26 27 28 29 30 1.3779 1.5771 1.5684 1.1176 1.1155 1.5306 1.4028 1.3973 1.394 1.0897 1.3988 1.0852 1.4044 1.0889 1.3997 1.089 1.5121 1.0952 1.0985 1.0966 1.0234 1.4098 1.1029 1.0989 1.1041 1.0219 1.4101 1.1012 1.0995 1.1072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 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 20 19 19 19 22 22 23 26 25 25 25 28 28 29 1 1 1 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 19 21 21 21 21 21 21 25 27 27 27 27 27 27 20 26 26 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 21 22 23 24 23 24 24 27 28 29 30 29 30 30 112.7226 104.268 96.4161 113.2894 112.1009 114.6354 103.5974 105.9808 106.3592 121.0591 121.0511 117.8869 121.2248 119.3136 119.4603 120.9222 118.1728 120.8951 120.9829 119.6912 119.325 121.3056 119.485 119.2093 117.677 120.7856 121.5314 111.4929 111.3989 111.5034 107.3837 107.9631 106.8678 106.8802 112.5895 108.8253 112.7723 107.6081 107.4366 107.3598 105.3354 112.4487 109.1752 112.9052 108.2156 106.7701 107.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A48 A49 A50 A51 1 1 1 1 20 26 20 26 19 25 19 25 7 24 7 24 -1 -1 -2 -2 179.9796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.6148 179.9996 181.4136 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 20 20 20 26 26 26 2 26 2 20 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 20 20 20 26 26 26 1 1 1 1 1 1 1 1 1 1 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 19 19 19 25 25 25 2 2 2 2 2 2 19 19 25 25 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 21 21 21 27 27 27 3 4 5 3 4 5 21 21 27 27 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 22 23 24 28 29 30 52.9533 169.7641 -68.8597 -50.4323 66.3786 -172.2452 -14.0405 94.3816 85.8459 -28.832 -167.7997 12.8392 66.4833 -112.8778 -43.3286 137.3103 -179.2231 1.2064 0.1576 -179.4129 179.0723 0.2047 -0.3085 -179.176 0.0593 -179.5788 179.6292 -0.0089 0.2484 -179.8993 179.085 -1.0626 -0.1254 178.995 179.514 -1.3656 -0.0261 -179.1396 -179.8788 1.0077 164.9347 -75.1195 44.1787 -15.9791 103.9666 -136.7352 56.0105 175.2194 -65.7682 47.0683 167.1854 -73.828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 180 0.10000e-02 0.10000e-05 F 30 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= 229 RedAO= T EigKep= 4.22D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 Berny optimization. local minimum Step number 23 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00144 0.00482 0.00602 0.00724 0.01277 0.01480 0.01715 0.01952 0.02074 0.02092 0.02103 0.02108 0.02121 0.02137 0.02350 0.02773 0.03600 0.04823 0.04852 0.05741 0.05822 0.06810 0.07027 0.07073 0.07406 0.08914 0.09906 0.10178 0.10350 0.10382 0.10640 0.11848 0.14173 0.14858 0.15257 0.15993 0.15997 0.16000 0.16001 0.16012 0.16033 0.16092 0.16145 0.16203 0.16288 0.16488 0.17738 0.19103 0.22378 0.22974 0.23552 0.24245 0.25180 0.27908 0.30221 0.31209 0.31598 0.32004 0.32615 0.33123 0.33497 0.33746 0.33789 0.33949 0.34097 0.34236 0.34579 0.34843 0.34870 0.34959 0.35331 0.37428 0.39455 0.41175 0.41546 0.42915 0.44893 0.45050 0.45732 0.46291 0.46960 0.48439 0.50921 -5.45579822e-10 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 A48 A49 A50 A51 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 2.59819 2.98361 2.97862 2.11383 2.10939 2.89344 2.65053 2.63994 2.63385 2.05965 2.64311 2.05051 2.65365 2.05832 2.64443 2.05817 2.85766 2.07004 2.07626 2.07274 1.93452 2.66027 2.08510 2.07744 2.08779 1.92923 2.66193 2.08087 2.07883 2.09385 1.98346 1.81400 1.68902 1.98138 1.95797 2.00164 1.80589 1.84793 1.85309 2.11427 2.11109 2.05781 2.11607 2.08148 2.08561 2.10982 2.06044 2.11275 2.11098 2.08959 2.08260 2.11766 2.08514 2.08038 2.05402 2.10809 2.12096 1.94558 1.94572 1.94676 1.87342 1.88304 1.86538 1.86632 1.96720 1.89966 1.96941 1.87710 1.87373 1.87230 1.83503 1.96402 1.90533 1.97113 1.88895 1.86266 1.86759 3.14072 3.00841 3.11718 3.17967 0.96761 3.00725 -1.16004 -0.84688 1.19276 -2.97453 -0.25227 1.64430 1.54156 -0.47511 -2.97444 0.17436 1.11002 -2.02437 -0.80202 2.34678 -3.13208 0.01677 0.00252 -3.13181 3.12897 0.00773 -0.00564 -3.12689 0.00155 -3.13473 3.13587 -0.00042 0.00481 -3.13908 3.12545 -0.01845 -0.00248 3.12260 3.13382 -0.02428 -0.00065 -3.12560 -3.13995 0.01828 2.87429 -1.31568 0.76810 -0.28445 1.80876 -2.39064 0.98717 3.06804 -1.13892 0.81186 2.90941 -1.29855 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 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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 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00006 0.00007 -0.00005 -0.00010 -0.00011 -0.00011 -0.00002 -0.00003 -0.00003 -0.00001 -0.00008 -0.00004 0.00017 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00006 -0.00006 -0.00005 -0.00021 -0.00021 -0.00021 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00004 0.00006 0.00000 -0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00006 -0.00006 0.00002 -0.00001 0.00003 0.00000 0.00003 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00017 -0.00017 -0.00017 0.00001 0.00001 0.00001 0.00001 -0.00017 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00021 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00005 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00010 0.00013 -0.00005 -0.00014 -0.00013 -0.00014 -0.00003 -0.00003 -0.00003 -0.00002 -0.00009 -0.00011 0.00011 0.00004 0.00001 0.00004 0.00002 0.00003 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00003 0.00005 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00023 -0.00023 -0.00022 -0.00020 -0.00020 -0.00020 2.59820 2.98343 2.97858 2.11382 2.10939 2.89344 2.65053 2.63994 2.63385 2.05965 2.64311 2.05051 2.65365 2.05832 2.64443 2.05816 2.85766 2.07004 2.07626 2.07274 1.93456 2.66026 2.08510 2.07744 2.08780 1.92923 2.66192 2.08087 2.07883 2.09385 1.98325 1.81401 1.68899 1.98138 1.95796 2.00164 1.80590 1.84794 1.85309 2.11426 2.11109 2.05781 2.11607 2.08149 2.08561 2.10982 2.06044 2.11275 2.11098 2.08959 2.08260 2.11766 2.08515 2.08038 2.05402 2.10809 2.12096 1.94558 1.94571 1.94676 1.87343 1.88304 1.86538 1.86632 1.96720 1.89968 1.96942 1.87709 1.87371 1.87230 1.83509 1.96402 1.90534 1.97114 1.88894 1.86266 1.86758 3.14071 3.00852 3.11731 3.17962 0.96747 3.00712 -1.16018 -0.84692 1.19273 -2.97456 -0.25228 1.64421 1.54146 -0.47500 -2.97440 0.17437 1.11006 -2.02435 -0.80199 2.34679 -3.13210 0.01675 0.00252 -3.13181 3.12900 0.00778 -0.00564 -3.12686 0.00155 -3.13474 3.13587 -0.00042 0.00481 -3.13908 3.12542 -0.01847 -0.00248 3.12261 3.13382 -0.02427 -0.00065 -3.12561 -3.13995 0.01827 2.87428 -1.31569 0.76810 -0.28445 1.80876 -2.39064 0.98694 3.06781 -1.13914 0.81167 2.90921 -1.29875 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001305 0.000294 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.736931e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 19 19 21 21 21 25 25 27 27 27 2 20 26 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 20 21 22 23 24 26 27 28 29 30 1.3749 1.5789 1.5762 1.1186 1.1162 1.5311 1.4026 1.397 1.3938 1.0899 1.3987 1.0851 1.4043 1.0892 1.3994 1.0891 1.5122 1.0954 1.0987 1.0968 1.0237 1.4078 1.1034 1.0993 1.1048 1.0209 1.4086 1.1011 1.1001 1.108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 20 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 20 19 19 19 22 22 23 26 25 25 25 28 28 29 1 1 1 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 19 21 21 21 21 21 21 25 27 27 27 27 27 27 20 26 26 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 21 22 23 24 23 24 24 27 28 29 30 29 30 30 113.6439 103.9343 96.7739 113.5249 112.1832 114.6857 103.4697 105.8788 106.1742 121.1389 120.9563 117.9036 121.2419 119.2602 119.4965 120.8837 118.0544 121.0514 120.9505 119.7246 119.3243 121.333 119.4699 119.197 117.6866 120.7844 121.522 111.4735 111.4814 111.5414 107.3393 107.89 106.8782 106.9321 112.7125 108.8423 112.839 107.5502 107.3567 107.275 105.1397 112.53 109.1675 112.9373 108.2288 106.7226 107.0053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A48 A49 A50 1 1 1 20 26 20 19 25 19 7 24 7 -1 -1 -2 179.9497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.3693 178.6013 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 20 20 20 26 26 26 2 26 2 20 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 20 20 20 26 26 1 1 1 1 1 1 1 1 1 1 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 19 19 19 25 25 2 2 2 2 2 2 19 19 25 25 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 21 21 21 27 27 3 4 5 3 4 5 21 21 27 27 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 22 23 24 28 29 55.4397 172.3027 -66.4655 -48.5228 68.3401 -170.428 -14.4537 94.2113 88.325 -27.2218 -170.4228 9.9901 63.5995 -115.9876 -45.9521 134.4608 -179.4548 0.9611 0.1445 -179.4396 179.2767 0.4427 -0.3233 -179.1574 0.0889 -179.607 179.672 -0.0239 0.2759 -179.8559 179.0748 -1.0569 -0.1423 178.9118 179.5547 -1.3912 -0.0373 -179.084 -179.9059 1.0474 164.6847 -75.3831 44.0092 -16.2979 103.6343 -136.9734 56.5609 175.7855 -65.2551 46.5164 166.6971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0266986238 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylPropanoate 6.077700 1.897506 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10520000000002 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19;27,25/E:(2,3)(4,5);;/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;;/rA:30nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;;s25;s25;s27;s27;s27;/rC:.4556,-1.6727,-1.2485;1.1971,-.9304,-.3554;1.1822,-1.3442,.6826;2.2813,-.9189,-.6177;.768,.5336,-.2316;1.5726,1.4697,.4349;-.4438,.9773,-.7674;1.1777,2.8004,.5636;2.5269,1.151,.8534;-.8422,2.3118,-.6359;-1.0761,.2541,-1.2721;-.042,3.2474,.0299;1.8249,3.5075,1.0801;-1.7922,2.6319,-1.0612;-.4765,4.6867,.1916;-1.2961,4.9375,-.4902;-.8265,4.8872,1.2134;.3501,5.3804,-.0035;-1.984,-2.0713,-.4411;-1.0239,-1.9146,-.7589;-2.0238,-1.7287,.9259;-1.6801,-.6978,1.1145;-3.0614,-1.8031,1.28;-1.4126,-2.4012,1.553;1.2273,-4.0985,-.7917;.9537,-3.1445,-1.0352;.3787,-4.47,.2714;-.6765,-4.2266,.0718;.4565,-5.5547,.4335;.6447,-3.9784,1.2271; 0.000000 1.377855 0.000000 2.089284 1.117577 0.000000 2.073486 1.115490 1.754841 0.000000 2.449403 1.530639 2.129259 2.132836 0.000000 3.735787 2.554614 2.851667 2.704767 1.402753 0.000000 2.839485 2.549825 3.183709 3.323277 1.397289 2.398681 0.000000 4.879893 3.842345 4.146319 4.055439 2.436849 1.393976 2.779270 0.000000 4.084305 2.749868 2.839656 2.551236 2.156861 1.089738 3.388553 2.150561 0.000000 4.234984 3.840448 4.382138 4.493761 2.432697 2.772519 1.398846 2.399505 3.862197 0.000000 2.461565 2.722345 3.387618 3.616182 2.135829 3.377450 1.085162 3.864314 4.278346 2.166382 0.000000 5.107755 4.374712 4.796695 4.814109 2.844147 2.435424 2.439357 1.404448 3.416558 1.399654 3.424068 0.000000 5.842252 4.706371 4.910266 4.762776 3.417824 2.152357 3.868115 1.088918 2.469301 3.389433 4.953140 2.157831 0.000000 4.859682 4.703596 5.262839 5.422010 3.412558 3.861429 2.154553 3.389498 4.951123 1.088955 2.492138 2.152310 4.293678 0.000000 6.586658 5.886565 6.274096 6.299444 4.356098 3.821855 3.831490 2.536274 4.686081 2.541448 4.706341 1.512069 2.734252 2.742840 0.000000 6.880250 6.377022 6.854028 6.863788 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-119.0518 -89.5458 4.1169 2.4834 -12.2542 7.9280 -18.7170 10.7890 4.1169 2.4834 -12.2542 0.8813 153.6807 32.3936 -37.1894 38.3693 19.5127 -7.7773 13.5070 54.4070 -1.2783 -844.8443 -4494.5689 -334.9707 -7.2437 14.3343 163.3685 -208.7511 22.9555 -75.8637 -906.8520 -190.0913 -769.9797 -48.0622 52.6445 8.1701 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10520000000002 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19;27,25/E:(2,3)(4,5);;/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;;/rA:30nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;;s25;s25;s27;s27;s27;/rC:.4605,-1.6832,-1.2595;1.2297,-.9333,-.4014;1.2721,-1.3465,.6372;2.3011,-.9029,-.7131;.7868,.525,-.2542;1.5824,1.4597,.4245;-.4283,.964,-.7855;1.1761,2.785,.5694;2.5391,1.1432,.8398;-.8384,2.293,-.6372;-1.0522,.2398,-1.2989;-.0472,3.2274,.0405;1.8165,3.4917,1.0957;-1.7914,2.6099,-1.0587;-.4956,4.6602,.221;-1.3142,4.9133,-.4615;-.8532,4.8441,1.2435;.3249,5.365,.039;-1.9828,-2.0548,-.4441;-1.017,-1.91,-.7514;-2.0371,-1.7018,.9176;-1.6954,-.6694,1.104;-3.0787,-1.7734,1.2616;-1.4334,-2.3695,1.5581;1.236,-4.103,-.7519;.9646,-3.1589,-1.0298;.362,-4.4425,.2994;-.6875,-4.2001,.0707;.4314,-5.5234,.4921;.6084,-3.9276,1.2491; 0.000000 1.374902 0.000000 2.090297 1.118591 0.000000 2.072506 1.116243 1.754688 0.000000 2.448091 1.531140 2.129049 2.131331 0.000000 3.737935 2.555927 2.831350 2.718893 1.402599 0.000000 2.832435 2.548828 3.202250 3.307679 1.396997 2.398510 0.000000 4.880792 3.843331 4.133255 4.063401 2.436746 1.393775 2.779591 0.000000 4.088522 2.750782 2.800929 2.579631 2.156297 1.089919 3.388132 2.150919 0.000000 4.229037 3.839479 4.395978 4.480644 2.431830 2.771612 1.398674 2.399219 3.861481 0.000000 2.447028 2.718270 3.415796 3.590829 2.134208 3.376343 1.085081 3.864531 4.276456 2.167797 0.000000 5.105035 4.374547 4.797627 4.810562 2.843446 2.434690 2.439290 1.404253 3.416369 1.399373 3.424869 0.000000 5.845109 4.708098 4.890347 4.776945 3.418177 2.152781 3.868741 1.089217 2.470488 3.389389 4.953653 2.157894 0.000000 4.852049 4.702468 5.283407 5.404430 3.411887 3.860703 2.154384 3.389277 4.950587 1.089134 2.494313 2.152073 4.293599 0.000000 6.583716 5.886548 6.275291 6.296242 4.355524 3.821382 3.831374 2.536216 4.686344 2.541216 4.707485 1.512210 2.734225 2.742315 0.000000 6.877494 6.376295 6.861579 6.852850 4.869705 4.593729 4.060307 3.434201 5.545679 2.668897 4.755138 2.167837 3.774436 2.426867 1.095419 0.000000 7.113140 6.357858 6.573323 6.841488 4.856703 4.249372 4.399138 2.968543 5.036589 3.169466 5.263422 2.170440 2.996273 3.342435 1.098710 1.767623 0.000000 7.168091 6.378141 6.804374 6.614935 4.870807 4.120811 4.540431 2.768020 4.833967 3.353738 5.473050 2.169767 2.617284 3.643329 1.096848 1.772343 1.763525 0.000000 2.602395 3.402882 3.502147 4.444198 3.789710 5.081001 3.412636 5.867690 5.685327 4.500025 2.619480 5.646446 6.897029 4.708912 6.909811 7.000084 7.191595 7.785357 0.000000 1.578856 2.474737 2.736016 3.467844 3.070837 4.415240 2.933866 5.347655 4.949729 4.208306 2.218663 5.287685 6.373268 4.596007 6.662184 6.835837 7.044421 7.439773 1.023704 0.000000 3.313290 3.605870 3.340001 4.702913 3.782358 4.831058 3.548980 5.529720 5.389045 4.451151 3.106873 5.387544 6.469507 4.749406 6.583065 6.795857 6.660101 7.502690 1.407756 1.967020 0.000000 3.355852 3.300298 3.079346 4.396395 3.071248 3.967188 2.800646 4.523741 4.613684 3.541453 2.648462 4.362571 5.444982 3.929384 5.533858 5.810504 5.579175 6.452058 2.097314 2.332722 1.103388 0.000000 4.346309 4.694064 4.416104 5.796570 4.745856 5.734142 4.325405 6.273979 6.343897 5.016046 3.836186 5.974062 7.191150 5.123956 7.010519 7.127056 6.981794 8.002288 2.046935 2.884676 1.099332 1.776944 0.000000 3.463574 3.604757 3.035465 4.610369 4.073325 5.004299 4.197040 5.861446 5.351245 5.187731 3.887981 5.962362 6.717864 5.636530 7.216962 7.558581 7.243770 8.075997 2.099942 2.391251 1.104814 1.779158 1.774962 0.000000 2.591211 3.189058 3.086895 3.372961 4.676308 5.696274 5.333483 7.013886 5.635102 6.724964 4.939133 7.483892 7.837767 7.370366 8.985499 9.374477 9.401967 9.544547 3.827530 3.144124 4.389255 4.881267 5.300710 3.932674 0.000000 1.576220 2.327781 2.481549 2.641241 3.768845 4.881393 4.358737 6.158942 4.947980 5.755709 3.961204 6.553893 7.033789 6.393394 8.052049 8.406882 8.515894 8.614409 3.201407 2.358884 3.863360 4.222127 4.849614 3.615306 1.020903 0.000000 3.170735 3.682212 3.244574 4.161023 5.016279 6.028343 5.570678 7.278252 6.019284 6.905458 5.145755 7.685130 8.105644 7.497878 9.143370 9.535149 9.413235 9.811003 3.428126 3.069176 3.694480 4.372260 4.459646 3.017396 1.408635 1.943623 0.000000 3.069463 3.817099 3.507622 4.518537 4.960366 6.108222 5.241001 7.246608 6.289102 6.533284 4.660596 7.455026 8.153773 6.990699 8.863637 9.150342 9.121408 9.618517 2.558320 2.455395 2.963111 3.814377 3.609029 2.473780 2.094146 2.241510 1.101147 0.000000 4.220818 4.743870 4.263047 5.128039 6.104574 7.077597 6.667651 8.342060 7.000453 7.998942 6.214713 8.775415 9.140820 8.572956 10.229272 10.624471 10.473731 10.898270 4.328457 4.086658 4.569325 5.334678 5.193760 3.815793 2.052308 2.861995 1.100070 1.783402 0.000000 3.369331 3.475113 2.734406 3.983028 4.702972 5.536436 5.398444 6.770847 5.441375 6.659432 5.159264 7.285924 7.518648 7.336529 8.719363 9.207843 8.892683 9.375365 3.617874 3.273422 3.473195 3.993107 4.270358 2.586897 2.104403 2.431339 1.108018 1.772671 1.775054 0.000000 1.4580576 0.3344372 0.2965754 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= 228 228 228 228 228 MxSgAt= 30 MxSgA2= 30. 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= 229 RedAO= T EigKep= 4.21D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 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= 227 228 228 228 228 MxSgAt= 30 MxSgA2= 30. 1 -2.05091494e-01 4.22145725e+00 2.11727857e+00 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 8 6 1 1 6 6 6 6 1 6 1 6 1 1 6 1 1 1 8 1 6 1 1 1 8 1 6 1 1 1 0.000364712 0.001372962 0.000911646 -0.000838762 -0.001147633 -0.001492959 0.000086198 0.000217801 0.000403278 0.000075745 0.000142211 0.000030610 0.000239122 0.000053952 0.000208876 -0.000398157 0.000228190 -0.000090519 -0.000256519 0.000009866 -0.000014492 -0.000244727 -0.000069444 -0.000129652 0.000040801 -0.000080273 -0.000009909 0.000447232 -0.000117901 0.000236623 0.000183482 -0.000264934 -0.000043283 0.000139770 -0.000318678 -0.000134096 0.000094621 0.000166648 0.000090102 -0.000082758 0.000003690 -0.000041129 0.000098764 -0.000237361 0.000162647 -0.000042592 0.000061106 -0.000066208 -0.000125273 0.000126577 0.000103695 0.000036167 0.000165740 -0.000091834 -0.000715598 0.000249095 0.000852895 0.000550155 -0.000211755 0.000418540 0.000258588 -0.000219991 -0.001620499 0.000044734 0.000175287 0.000214093 -0.000226008 -0.000028429 0.000074269 0.000154361 -0.000128630 0.000239755 -0.000390175 -0.000528340 0.001284205 0.000003923 -0.000201475 -0.000491715 0.000505417 0.000699667 -0.001501349 -0.000137902 0.000100567 -0.000022985 0.000069248 -0.000292465 0.000066942 0.000065431 0.000073949 0.000452451 0.001620499 0.000460337 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -617.071753595683 -617.071754350254 -0.000000754571 -617.071754357167 -0.000000006913 -617.071754359864 -0.000000002697 -617.071754359936 -0.000000000072 -617.071754359943 -0.000000000007 -617.071754360 6 6.113770901556e+02 -3.048558700836e+03 1.022983051981e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=355742990. IVT= 430483 IEndB= 430483 NGot= 5502926848 MDV= 5155717086 LenX= 5155717086 LenY= 5155664204 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT8130.900S 2024-04-22T13:42:51.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O C H H C C C C H C H C H H C H H H O H C H H H O H C H H H -0.740448 -0.028444 0.075037 0.074068 0.121015 -0.196432 -0.187195 -0.197871 0.112876 -0.207108 0.132842 0.166573 0.114012 0.115284 -0.532810 0.153470 0.157940 0.154014 -0.708293 0.443934 -0.197267 0.115878 0.114589 0.105678 -0.720649 0.429485 -0.203392 0.130809 0.107282 0.095122 -1.00000 -10.17438 -10.16782 -10.16392 -10.15972 -10.15753 -10.15685 -10.15197 -10.14771 -0.94149 -0.93432 -0.88105 -0.82153 -0.74329 -0.71014 -0.66720 -0.62486 -0.61900 -0.59212 -0.57127 -0.53198 -0.46147 -0.44901 -0.43628 -0.42822 -0.41783 -0.39794 -0.39018 -0.38505 -0.38136 -0.37941 -0.37203 -0.36981 -0.36355 -0.35864 -0.32664 -0.31595 -0.30852 -0.29951 -0.27571 -0.26797 -0.22071 -0.21026 -0.20420 -0.19743 -0.16958 -0.16217 0.02811 0.03330 0.11828 0.12543 0.14638 0.15437 0.16644 0.17322 0.17764 0.18183 0.19440 0.20079 0.20313 0.20962 0.21229 0.22653 0.23208 0.24129 0.25263 0.25811 0.26540 0.28128 0.30529 0.33766 0.35058 0.37261 0.37978 0.38728 0.42004 0.50642 0.54018 0.54403 0.54791 0.56511 0.56977 0.57879 0.58181 0.58982 0.59464 0.61044 0.61831 0.62588 0.63087 0.64763 0.65248 0.67453 0.68651 0.69564 0.72308 0.73952 0.75085 0.76255 0.77288 0.78194 0.80002 0.80960 0.84205 0.85025 0.85966 0.86091 0.87846 0.89272 0.89829 0.90252 0.91084 0.91722 0.92901 0.94103 0.94510 0.96210 0.97638 0.98373 0.99185 1.01512 1.01735 1.03876 1.05705 1.05805 1.07963 1.10777 1.12443 1.14560 1.15906 1.16666 1.20433 1.21899 1.23519 1.24243 1.28297 1.29376 1.31267 1.34612 1.39801 1.41952 1.45199 1.46042 1.48977 1.50489 1.51621 1.51750 1.52086 1.53555 1.54900 1.55368 1.55922 1.59886 1.67711 1.72870 1.75077 1.77719 1.81293 1.82111 1.84216 1.84891 1.85378 1.86349 1.88200 1.91142 1.93618 1.94570 1.95665 2.01764 2.03374 2.06215 2.10241 2.11068 2.12281 2.14331 2.15015 2.16428 2.17702 2.18528 2.18995 2.19919 2.21987 2.23929 2.26369 2.30633 2.32955 2.34535 2.36547 2.37426 2.40159 2.42744 2.43697 2.46562 2.47074 2.47420 2.51967 2.53533 2.63035 2.65026 2.66258 2.68317 2.70182 2.79010 2.82416 2.86011 2.89674 2.92185 2.92572 2.96259 3.02167 3.13638 3.44048 3.90757 3.97702 4.12233 4.14847 4.18113 4.23742 4.25120 4.27809 4.29963 4.34730 4.38420 4.50047 4.75074 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O C H H C C C C H C H C H H C H H H O H C H H H O H C H H H -0.738613 -0.026066 0.072973 0.073174 0.119665 -0.196135 -0.187155 -0.198094 0.112587 -0.207334 0.132981 0.166753 0.113900 0.114950 -0.532877 0.153307 0.157840 0.153747 -0.706492 0.444290 -0.197677 0.115449 0.114496 0.105001 -0.718706 0.428123 -0.203448 0.131326 0.106941 0.095093 -1.00000 -2.20923784e-01 4.20920417e+00 2.08680056e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5615 10.6987 5.3041 11.9546 -92.4469 -119.1355 -89.4307 4.2533 2.3237 -11.8193 7.8908 -18.7978 10.9070 4.2533 2.3237 -11.8193 -0.0895 154.2637 32.4232 -38.2928 38.5266 19.3763 -7.6774 13.1887 53.1321 -0.8514 -853.7286 -4461.9129 -337.8358 -3.7183 16.1129 169.3218 -202.6103 24.6621 -75.5658 -902.4833 -191.9225 -760.7215 -47.1924 51.4523 8.0215 0 -617.0717544 7.005E-9 4.143E-6 5.8665939,-13.9756867,8.1090929,3.162202,1.727618,-8.7873633 C01 [X(C10H17O3)] -0.1687613 3.9681706 1.8435373 0.000009584 -0.000003122 0.000001219 -0.000001541 -0.000002035 0.000004138 0.000000411 0.000001340 0.000003542 0.000004887 0.000003977 0.000006785 -0.000000026 0.000004837 0.000005603 -0.000001623 -0.000002684 0.000004569 0.000002156 0.000001210 -0.000001933 -0.000006007 0.000003815 0.000003427 -0.000004014 0.000003440 0.000008854 -0.000003061 -0.000002856 -0.000004851 0.000003366 -0.000001460 -0.000002455 -0.000001075 0.000001030 0.000003057 -0.000007473 0.000001201 0.000006195 0.000001190 -0.000001481 -0.000005042 -0.000006595 0.000001008 -0.000001867 -0.000003541 -0.000001738 -0.000003406 -0.000008884 -0.000001536 -0.000002533 -0.000006101 -0.000000244 0.000002090 0.000005001 -0.000003737 -0.000004513 0.000007201 0.000001605 -0.000005980 -0.000002653 -0.000002882 -0.000007586 -0.000001900 -0.000002298 -0.000005157 -0.000001610 -0.000002405 -0.000009241 -0.000002558 -0.000001816 -0.000003873 0.000005033 0.000000749 0.000008101 0.000003009 0.000006397 0.000001251 0.000009334 0.000000152 -0.000002558 0.000003850 -0.000001110 -0.000001660 0.000003315 0.000000907 0.000001181 0.000000325 -0.000000263 0.000002640 168.10520000000002 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19;27,25/E:(2,3)(4,5);;/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;;/rA:30nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;;s25;s25;s27;s27;s27;/rC:.4605,-1.6832,-1.2595;1.2297,-.9333,-.4014;1.2721,-1.3465,.6372;2.3011,-.9029,-.7131;.7868,.525,-.2542;1.5824,1.4597,.4245;-.4283,.964,-.7855;1.1761,2.785,.5694;2.5391,1.1432,.8398;-.8384,2.293,-.6372;-1.0522,.2398,-1.2989;-.0472,3.2274,.0405;1.8165,3.4917,1.0957;-1.7914,2.6099,-1.0587;-.4956,4.6602,.221;-1.3142,4.9133,-.4615;-.8532,4.8441,1.2435;.3249,5.365,.039;-1.9828,-2.0548,-.4441;-1.017,-1.91,-.7514;-2.0371,-1.7018,.9176;-1.6954,-.6694,1.104;-3.0787,-1.7734,1.2616;-1.4334,-2.3695,1.5581;1.236,-4.103,-.7519;.9646,-3.1589,-1.0298;.362,-4.4425,.2995;-.6875,-4.2001,.0707;.4314,-5.5234,.4921;.6084,-3.9276,1.2491; Gaussian 09 GINC-KIMIK2174 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 0 0 0 0 0 0 0 0 0 0 0 0 168.10520000000002 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19;27,25/E:(2,3)(4,5);;/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;;/rA:30nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;;s25;s25;s27;s27;s27;/rC:.4605,-1.6832,-1.2595;1.2297,-.9333,-.4014;1.2721,-1.3465,.6372;2.3011,-.9029,-.7131;.7868,.525,-.2542;1.5824,1.4597,.4245;-.4283,.964,-.7855;1.1761,2.785,.5694;2.5391,1.1432,.8398;-.8384,2.293,-.6372;-1.0522,.2398,-1.2989;-.0472,3.2274,.0405;1.8165,3.4917,1.0957;-1.7914,2.6099,-1.0587;-.4956,4.6602,.221;-1.3142,4.9133,-.4615;-.8532,4.8441,1.2435;.3249,5.365,.039;-1.9828,-2.0548,-.4441;-1.017,-1.91,-.7514;-2.0371,-1.7018,.9176;-1.6954,-.6694,1.104;-3.0787,-1.7734,1.2616;-1.4334,-2.3695,1.5581;1.236,-4.103,-.7519;.9646,-3.1589,-1.0298;.362,-4.4425,.2994;-.6875,-4.2001,.0707;.4314,-5.5234,.4921;.6084,-3.9276,1.2491; 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 19 20 21 22 23 24 25 26 27 28 29 30 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 16 1 12 1 1 1 16 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 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 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 1 0 1 1 1 0 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 -5.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -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-37893.chk" Berny optimization. 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 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 19 19 21 21 21 25 25 27 27 27 2 20 26 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 20 21 22 23 24 26 27 28 29 30 1.3749 1.5789 1.5762 1.1186 1.1162 1.5311 1.4026 1.397 1.3938 1.0899 1.3987 1.0851 1.4043 1.0892 1.3994 1.0891 1.5122 1.0954 1.0987 1.0968 1.0237 1.4078 1.1034 1.0993 1.1048 1.0209 1.4086 1.1011 1.1001 1.108 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 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 20 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 20 19 19 19 22 22 23 26 25 25 25 28 28 29 1 1 1 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 19 21 21 21 21 21 21 25 27 27 27 27 27 27 20 26 26 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 21 22 23 24 23 24 24 27 28 29 30 29 30 30 113.6439 103.9343 96.7739 113.5249 112.1832 114.6857 103.4697 105.8788 106.1742 121.1389 120.9563 117.9036 121.2419 119.2602 119.4965 120.8837 118.0544 121.0514 120.9505 119.7246 119.3243 121.333 119.4699 119.197 117.6866 120.7844 121.522 111.4735 111.4814 111.5414 107.3393 107.89 106.8782 106.9321 112.7125 108.8423 112.839 107.5502 107.3567 107.275 105.1397 112.53 109.1675 112.9373 108.2288 106.7226 107.0053 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|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 A48 A49 A50 A51 1 1 1 1 20 26 20 26 19 25 19 25 7 24 7 24 -1 -1 -2 -2 179.9497 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.3693 178.6013 182.1818 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 20 20 20 26 26 26 2 26 2 20 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 20 20 20 26 26 26 1 1 1 1 1 1 1 1 1 1 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 19 19 19 25 25 25 2 2 2 2 2 2 19 19 25 25 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 21 21 21 27 27 27 3 4 5 3 4 5 21 21 27 27 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 22 23 24 28 29 30 55.4397 172.3027 -66.4655 -48.5228 68.3401 -170.428 -14.4537 94.2113 88.325 -27.2218 -170.4228 9.9901 63.5995 -115.9876 -45.9521 134.4608 -179.4548 0.9611 0.1445 -179.4396 179.2767 0.4427 -0.3233 -179.1574 0.0889 -179.607 179.672 -0.0239 0.2759 -179.8559 179.0748 -1.0569 -0.1423 178.9118 179.5547 -1.3912 -0.0373 -179.084 -179.9059 1.0474 164.6847 -75.3831 44.0092 -16.2979 103.6343 -136.9734 56.5609 175.7855 -65.2551 46.5164 166.6971 -74.4013 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|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. 0.00011 0.00071 0.00159 0.00253 0.00648 0.00965 0.01253 0.01558 0.01617 0.01729 0.01831 0.02057 0.02129 0.02260 0.02489 0.02560 0.02694 0.02716 0.02820 0.03054 0.03680 0.04631 0.05561 0.05579 0.05923 0.05955 0.06115 0.08309 0.09300 0.09409 0.09483 0.09661 0.09982 0.11650 0.11739 0.12192 0.12443 0.12929 0.13083 0.13229 0.13827 0.14356 0.14771 0.14898 0.17546 0.18199 0.18986 0.19030 0.19150 0.19275 0.19399 0.19515 0.19748 0.20797 0.25023 0.27267 0.27994 0.29217 0.29690 0.30361 0.31160 0.31481 0.31930 0.32472 0.32711 0.32956 0.33090 0.33697 0.34427 0.34753 0.35026 0.35391 0.35532 0.36311 0.38854 0.40088 0.40944 0.41265 0.41639 0.45107 0.46681 0.46825 0.48722 0.50815 Angle between quadratic step and forces= 75.90 degrees. 1 2 0.00046746 0.00000017 0.00000016 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 2.59819 2.98361 2.97862 2.11383 2.10939 2.89344 2.65053 2.63994 2.63385 2.05965 2.64311 2.05051 2.65365 2.05832 2.64443 2.05817 2.85766 2.07004 2.07626 2.07274 1.93452 2.66027 2.08510 2.07744 2.08779 1.92923 2.66193 2.08087 2.07883 2.09385 1.98346 1.81400 1.68902 1.98138 1.95797 2.00164 1.80589 1.84793 1.85309 2.11427 2.11109 2.05781 2.11607 2.08148 2.08561 2.10982 2.06044 2.11275 2.11098 2.08959 2.08260 2.11766 2.08514 2.08038 2.05402 2.10809 2.12096 1.94558 1.94572 1.94676 1.87342 1.88304 1.86538 1.86632 1.96720 1.89966 1.96941 1.87710 1.87373 1.87230 1.83503 1.96402 1.90533 1.97113 1.88895 1.86266 1.86759 3.14072 3.00841 3.11718 3.17967 0.96761 3.00725 -1.16004 -0.84688 1.19276 -2.97453 -0.25227 1.64430 1.54156 -0.47511 -2.97444 0.17436 1.11002 -2.02437 -0.80202 2.34678 -3.13208 0.01677 0.00252 -3.13181 3.12897 0.00773 -0.00564 -3.12689 0.00155 -3.13473 3.13587 -0.00042 0.00481 -3.13908 3.12545 -0.01845 -0.00248 3.12260 3.13382 -0.02428 -0.00065 -3.12560 -3.13995 0.01828 2.87429 -1.31568 0.76810 -0.28445 1.80876 -2.39064 0.98717 3.06804 -1.13892 0.81186 2.90941 -1.29855 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 0.00000 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 0.00000 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 0.00000 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 -0.00007 -0.00014 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00017 0.00000 -0.00008 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00006 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00015 0.00012 0.00002 0.00002 0.00002 0.00000 0.00018 0.00018 0.00015 -0.00004 -0.00015 0.00000 0.00019 -0.00014 -0.00019 -0.00015 -0.00020 -0.00016 -0.00021 -0.00006 -0.00005 -0.00001 0.00000 0.00006 0.00009 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 0.00000 -0.00004 0.00000 -0.00003 0.00001 0.00004 0.00001 0.00004 -0.00078 -0.00081 -0.00080 -0.00082 -0.00084 -0.00084 -0.00061 -0.00061 -0.00059 -0.00034 -0.00035 -0.00034 0.00000 -0.00007 -0.00014 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00017 0.00000 -0.00008 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00006 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00015 0.00012 0.00002 0.00002 0.00002 0.00000 0.00018 0.00018 0.00015 -0.00004 -0.00015 0.00000 0.00019 -0.00014 -0.00019 -0.00015 -0.00020 -0.00016 -0.00021 -0.00006 -0.00005 -0.00001 0.00000 0.00006 0.00009 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 0.00000 -0.00004 0.00000 -0.00003 0.00001 0.00004 0.00001 0.00004 -0.00078 -0.00081 -0.00080 -0.00082 -0.00084 -0.00084 -0.00061 -0.00061 -0.00059 -0.00034 -0.00035 -0.00034 2.59819 2.98354 2.97848 2.11382 2.10940 2.89345 2.65052 2.63995 2.63386 2.05965 2.64310 2.05050 2.65365 2.05832 2.64444 2.05816 2.85766 2.07004 2.07626 2.07273 1.93454 2.66027 2.08509 2.07744 2.08780 1.92926 2.66191 2.08087 2.07883 2.09386 1.98329 1.81400 1.68894 1.98138 1.95796 2.00165 1.80589 1.84795 1.85307 2.11426 2.11109 2.05781 2.11607 2.08149 2.08560 2.10982 2.06043 2.11275 2.11099 2.08958 2.08260 2.11765 2.08515 2.08038 2.05402 2.10811 2.12094 1.94558 1.94571 1.94676 1.87341 1.88305 1.86539 1.86631 1.96719 1.89967 1.96942 1.87710 1.87372 1.87230 1.83510 1.96402 1.90535 1.97114 1.88893 1.86266 1.86758 3.14070 3.00856 3.11730 3.17969 0.96763 3.00727 -1.16005 -0.84670 1.19294 -2.97438 -0.25231 1.64415 1.54156 -0.47492 -2.97458 0.17417 1.10987 -2.02457 -0.80218 2.34657 -3.13213 0.01673 0.00251 -3.13181 3.12903 0.00781 -0.00563 -3.12685 0.00155 -3.13474 3.13586 -0.00042 0.00480 -3.13909 3.12541 -0.01849 -0.00249 3.12256 3.13382 -0.02431 -0.00064 -3.12556 -3.13994 0.01832 2.87351 -1.31649 0.76730 -0.28527 1.80791 -2.39147 0.98656 3.06743 -1.13951 0.81152 2.90906 -1.29889 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.002266 0.000467 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.926715e-09 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0266911849 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion MethylPropanoate 6.077700 1.897506 0.000000 1.374902 0.000000 2.090297 1.118591 0.000000 2.072506 1.116243 1.754688 0.000000 2.448091 1.531140 2.129049 2.131331 0.000000 3.737935 2.555927 2.831350 2.718893 1.402599 0.000000 2.832435 2.548828 3.202250 3.307679 1.396997 2.398510 0.000000 4.880792 3.843331 4.133255 4.063401 2.436746 1.393775 2.779591 0.000000 4.088522 2.750782 2.800929 2.579631 2.156297 1.089919 3.388132 2.150919 0.000000 4.229037 3.839479 4.395978 4.480644 2.431830 2.771612 1.398674 2.399219 3.861481 0.000000 2.447028 2.718270 3.415796 3.590829 2.134208 3.376343 1.085081 3.864531 4.276456 2.167797 0.000000 5.105035 4.374547 4.797627 4.810562 2.843446 2.434690 2.439290 1.404253 3.416369 1.399373 3.424869 0.000000 5.845109 4.708098 4.890347 4.776945 3.418177 2.152781 3.868741 1.089217 2.470488 3.389389 4.953653 2.157894 0.000000 4.852049 4.702468 5.283407 5.404430 3.411887 3.860703 2.154384 3.389277 4.950587 1.089134 2.494313 2.152073 4.293599 0.000000 6.583716 5.886548 6.275291 6.296242 4.355524 3.821382 3.831374 2.536216 4.686344 2.541216 4.707485 1.512210 2.734225 2.742315 0.000000 6.877494 6.376295 6.861579 6.852850 4.869705 4.593729 4.060307 3.434201 5.545679 2.668897 4.755138 2.167837 3.774436 2.426867 1.095419 0.000000 7.113140 6.357858 6.573323 6.841488 4.856703 4.249372 4.399138 2.968543 5.036589 3.169466 5.263422 2.170440 2.996273 3.342435 1.098710 1.767623 0.000000 7.168091 6.378141 6.804374 6.614935 4.870807 4.120811 4.540431 2.768020 4.833967 3.353738 5.473050 2.169767 2.617284 3.643329 1.096848 1.772343 1.763525 0.000000 2.602395 3.402882 3.502147 4.444198 3.789710 5.081001 3.412636 5.867690 5.685327 4.500025 2.619480 5.646446 6.897029 4.708912 6.909811 7.000084 7.191595 7.785357 0.000000 1.578856 2.474737 2.736016 3.467844 3.070837 4.415240 2.933866 5.347655 4.949729 4.208306 2.218663 5.287685 6.373268 4.596007 6.662184 6.835837 7.044421 7.439773 1.023704 0.000000 3.313290 3.605870 3.340001 4.702913 3.782358 4.831058 3.548980 5.529720 5.389045 4.451151 3.106873 5.387544 6.469507 4.749406 6.583065 6.795857 6.660101 7.502690 1.407756 1.967020 0.000000 3.355852 3.300298 3.079346 4.396395 3.071248 3.967188 2.800646 4.523741 4.613684 3.541453 2.648462 4.362571 5.444982 3.929384 5.533858 5.810504 5.579175 6.452058 2.097314 2.332722 1.103388 0.000000 4.346309 4.694064 4.416104 5.796570 4.745856 5.734142 4.325405 6.273979 6.343897 5.016046 3.836186 5.974062 7.191150 5.123956 7.010519 7.127056 6.981794 8.002288 2.046935 2.884676 1.099332 1.776944 0.000000 3.463574 3.604757 3.035465 4.610369 4.073325 5.004299 4.197040 5.861446 5.351245 5.187731 3.887981 5.962362 6.717864 5.636530 7.216962 7.558581 7.243770 8.075997 2.099942 2.391251 1.104814 1.779158 1.774962 0.000000 2.591211 3.189058 3.086895 3.372961 4.676308 5.696274 5.333483 7.013886 5.635102 6.724964 4.939133 7.483892 7.837767 7.370366 8.985499 9.374477 9.401967 9.544547 3.827530 3.144124 4.389255 4.881267 5.300710 3.932674 0.000000 1.576220 2.327781 2.481549 2.641241 3.768845 4.881393 4.358737 6.158942 4.947980 5.755709 3.961204 6.553893 7.033789 6.393394 8.052049 8.406882 8.515894 8.614409 3.201407 2.358884 3.863360 4.222127 4.849614 3.615306 1.020903 0.000000 3.170735 3.682212 3.244574 4.161023 5.016279 6.028343 5.570678 7.278252 6.019284 6.905458 5.145755 7.685130 8.105644 7.497878 9.143370 9.535149 9.413235 9.811003 3.428126 3.069176 3.694480 4.372260 4.459646 3.017396 1.408635 1.943623 0.000000 3.069463 3.817099 3.507622 4.518537 4.960366 6.108222 5.241001 7.246608 6.289102 6.533284 4.660596 7.455026 8.153773 6.990699 8.863637 9.150342 9.121408 9.618517 2.558320 2.455395 2.963111 3.814377 3.609029 2.473780 2.094146 2.241510 1.101147 0.000000 4.220818 4.743870 4.263047 5.128039 6.104574 7.077597 6.667651 8.342060 7.000453 7.998942 6.214713 8.775415 9.140820 8.572956 10.229272 10.624471 10.473731 10.898270 4.328457 4.086658 4.569325 5.334678 5.193760 3.815793 2.052308 2.861995 1.100070 1.783402 0.000000 3.369331 3.475113 2.734406 3.983028 4.702972 5.536436 5.398444 6.770847 5.441375 6.659432 5.159264 7.285924 7.518648 7.336529 8.719363 9.207843 8.892683 9.375365 3.617874 3.273422 3.473195 3.993107 4.270358 2.586897 2.104403 2.431339 1.108018 1.772671 1.775054 0.000000 1.4580576 0.3344372 0.2965754 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= 229 RedAO= T EigKep= 4.21D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 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= 227 228 228 228 228 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -617.071754359944 -617.071754360 1 6.113770917724e+02 -3.048558697800e+03 1.022983047327e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=355742990. IVT= 430483 IEndB= 430483 NGot= 5502926848 MDV= 5155717086 LenX= 5155717086 LenY= 5155664204 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 6.0777, EpsInf= 1.8975) 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= 5502926315 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=359066611. 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.76D-15 1.08D-09 XBig12= 1.42D+02 5.00D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.76D-15 1.08D-09 XBig12= 2.18D+01 9.37D-01. 90 vectors produced by pass 2 Test12= 9.76D-15 1.08D-09 XBig12= 1.44D-01 5.86D-02. 90 vectors produced by pass 3 Test12= 9.76D-15 1.08D-09 XBig12= 4.32D-04 1.84D-03. 90 vectors produced by pass 4 Test12= 9.76D-15 1.08D-09 XBig12= 4.82D-07 5.35D-05. 59 vectors produced by pass 5 Test12= 9.76D-15 1.08D-09 XBig12= 2.90D-10 1.44D-06. 3 vectors produced by pass 6 Test12= 9.76D-15 1.08D-09 XBig12= 2.02D-13 4.12D-08. 1 vectors produced by pass 7 Test12= 9.76D-15 1.08D-09 XBig12= 2.11D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 513 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.294 -11.547 193.438 18.628 12.296 103.769 184.069 -12.896 212.067 31.091 18.618 134.502 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1685S 2024-04-22T13:44:03.000 -10.17438 -10.16782 -10.16392 -10.15972 -10.15753 -10.15685 -10.15197 -10.14771 -0.94149 -0.93432 -0.88105 -0.82153 -0.74329 -0.71014 -0.66720 -0.62486 -0.61900 -0.59212 -0.57127 -0.53198 -0.46147 -0.44901 -0.43628 -0.42822 -0.41783 -0.39794 -0.39018 -0.38505 -0.38136 -0.37941 -0.37203 -0.36981 -0.36355 -0.35864 -0.32664 -0.31595 -0.30852 -0.29951 -0.27571 -0.26797 -0.22071 -0.21026 -0.20420 -0.19743 -0.16958 -0.16217 0.02811 0.03330 0.11828 0.12543 0.14638 0.15437 0.16644 0.17322 0.17764 0.18183 0.19440 0.20079 0.20313 0.20962 0.21229 0.22653 0.23208 0.24129 0.25263 0.25811 0.26540 0.28128 0.30529 0.33766 0.35058 0.37261 0.37978 0.38728 0.42004 0.50642 0.54018 0.54403 0.54791 0.56511 0.56977 0.57879 0.58181 0.58982 0.59464 0.61044 0.61831 0.62588 0.63087 0.64763 0.65248 0.67453 0.68651 0.69564 0.72308 0.73952 0.75085 0.76255 0.77288 0.78194 0.80002 0.80960 0.84205 0.85025 0.85966 0.86091 0.87846 0.89272 0.89829 0.90252 0.91084 0.91722 0.92901 0.94103 0.94510 0.96210 0.97638 0.98373 0.99185 1.01512 1.01735 1.03876 1.05705 1.05805 1.07963 1.10777 1.12443 1.14560 1.15906 1.16666 1.20433 1.21899 1.23519 1.24243 1.28297 1.29376 1.31267 1.34612 1.39801 1.41952 1.45199 1.46042 1.48977 1.50489 1.51621 1.51750 1.52086 1.53555 1.54900 1.55368 1.55922 1.59886 1.67711 1.72870 1.75077 1.77719 1.81293 1.82111 1.84216 1.84891 1.85378 1.86349 1.88200 1.91142 1.93618 1.94570 1.95665 2.01764 2.03374 2.06215 2.10241 2.11068 2.12281 2.14331 2.15015 2.16428 2.17702 2.18528 2.18995 2.19919 2.21987 2.23929 2.26369 2.30633 2.32955 2.34535 2.36547 2.37426 2.40159 2.42744 2.43697 2.46562 2.47074 2.47420 2.51967 2.53533 2.63035 2.65026 2.66258 2.68317 2.70182 2.79010 2.82416 2.86011 2.89674 2.92185 2.92572 2.96259 3.02167 3.13638 3.44048 3.90757 3.97702 4.12233 4.14847 4.18113 4.23742 4.25120 4.27809 4.29963 4.34730 4.38420 4.50047 4.75074 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O C H H C C C C H C H C H H C H H H O H C H H H O H C H H H -0.738613 -0.026066 0.072973 0.073174 0.119665 -0.196135 -0.187155 -0.198094 0.112587 -0.207334 0.132981 0.166753 0.113900 0.114950 -0.532877 0.153307 0.157840 0.153747 -0.706492 0.444290 -0.197676 0.115449 0.114496 0.105001 -0.718706 0.428123 -0.203448 0.131326 0.106941 0.095093 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 5 6 7 8 10 12 15 19 21 25 27 O C C C C C C C C O C O C -0.738613 0.120081 0.119665 -0.083548 -0.054174 -0.084194 -0.092384 0.166753 -0.067983 -0.262202 0.137270 -0.290583 0.129912 -1.00000 -2.20923181e-01 4.20920446e+00 2.08680201e+00 1.47294379e+02 -1.15469740e+01 1.93437975e+02 1.86278062e+01 1.22957669e+01 1.03768747e+02 -13.1267 -9.4694 -0.0006 0.0010 0.0010 15.7550 26.5275 31.6186 41.3411 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.9516 31.3530 41.2923 57.1347 81.2698 90.9527 101.4794 114.4726 134.7068 150.5222 160.4713 191.8448 206.0903 236.8635 278.2311 300.7594 319.0342 375.1146 422.6880 423.3774 494.2388 577.6795 653.8494 712.3535 743.1035 813.4100 837.7939 864.0592 954.9484 972.3588 1017.5092 1037.7500 1051.7475 1061.1083 1072.3048 1090.3061 1094.8284 1101.3853 1141.3066 1160.2972 1173.1031 1175.8394 1199.0914 1201.2081 1205.3351 1225.4461 1239.9993 1278.1550 1331.2682 1350.9701 1409.6652 1438.4025 1453.4338 1501.3098 1507.1015 1510.2739 1516.9525 1517.7701 1518.4195 1524.2278 1535.8024 1553.4284 1559.9781 1588.2837 1619.9896 1628.0507 1668.5626 2673.1175 2763.8786 2795.6453 2865.9129 2934.3659 2966.0666 2997.7621 3014.7283 3030.1333 3050.3315 3052.1520 3082.7841 3113.3572 3146.5985 3160.2655 3167.7906 3221.4942 3.1591 2.8771 1.1454 3.7340 4.3700 1.6840 2.5665 3.0758 2.8244 2.6899 2.2150 2.7518 2.6746 1.3832 4.1628 3.5902 5.2256 3.4040 3.6472 4.2854 2.5798 5.6276 6.9068 3.5080 3.9418 1.3319 4.6344 1.2482 1.2606 1.3063 1.4268 2.4041 1.7366 1.2136 1.5043 4.1203 6.9323 1.4066 2.1863 1.6201 1.2094 1.2819 2.4600 1.3534 1.2956 1.3055 2.5813 1.0787 2.6366 1.7528 1.4920 1.2470 2.2066 1.1332 1.1359 1.0496 1.0828 1.0572 1.0849 1.0941 1.0618 1.0772 2.3427 1.0868 1.1164 5.0381 5.5707 1.0788 1.0616 1.0979 1.0634 1.0672 1.0475 1.0943 1.0659 1.0399 1.0992 1.1010 1.0976 1.1017 1.0858 1.0894 1.0935 1.0902 0.0013 0.0017 0.0012 0.0072 0.0170 0.0082 0.0156 0.0237 0.0302 0.0359 0.0336 0.0597 0.0669 0.0457 0.1899 0.1913 0.3134 0.2822 0.3839 0.4526 0.3713 1.1065 1.7397 1.0488 1.2824 0.5192 1.9165 0.5491 0.6773 0.7277 0.8703 1.5254 1.1318 0.8051 1.0191 2.8859 4.8958 1.0053 1.6779 1.2851 0.9806 1.0442 2.0839 1.1506 1.1090 1.1551 2.3384 1.0383 2.7531 1.8849 1.7468 1.5202 2.7465 1.5048 1.5202 1.4106 1.4680 1.4349 1.4738 1.4976 1.4756 1.5315 3.3589 1.6154 1.7263 7.8677 9.1379 4.5419 4.7779 5.0557 5.1458 5.4142 5.4294 5.7941 5.7077 5.6254 6.0260 6.0432 6.1457 6.2916 6.3341 6.4101 6.4654 6.6662 0.1560 0.0572 0.3635 2.0766 2.8842 1.2928 1.7773 2.3755 1.3029 1.3331 9.6182 3.0783 12.7990 16.6346 19.2424 8.4761 44.8067 31.8008 7.9367 19.8452 9.0326 31.8889 0.5962 0.3683 2.5540 52.3563 7.0238 6.1304 0.3511 11.2769 10.2300 37.3323 25.2333 101.6879 10.8800 147.9742 46.1558 19.0616 412.8893 64.1285 11.1260 11.0304 27.8717 1.6715 2.2666 2.5991 1.3699 7.2336 15.8654 0.2779 116.5470 1.0092 27.1911 29.7133 19.7698 5.9604 2.8003 7.2621 18.0981 21.9396 9.5638 16.3900 26.1853 69.7279 59.2162 9.7714 1.0956 1842.8786 986.2213 711.0958 1338.7550 294.9368 146.4075 162.3716 28.5357 61.1641 93.3541 32.2793 37.1227 31.9306 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