Gaussian 09 GINC-KIMIK2187 EGARCIAP Opt freq EM64L-G09RevD.01 22-Apr-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 6 6 (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 28.0101 0 1 AuxInfo=1/0/N:1,5/rA:6nCHHHOH/rB:s1;s1;s1;s1;s5;/rC:.0184,.0014,-.6649;-.992,.0068,-1.0841;.5486,.8915,-1.0355;.5403,-.8929,-1.037;-.1206,.001,.7532;.7721,.0008,1.1315; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-71742.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 12 1 1 1 16 1 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 0 1 1 1 0 1 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 1 1 1 1 5 2 3 4 5 6 1.0939 1.1003 1.1003 1.4249 0.9696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 2 2 2 3 3 4 1 1 1 1 1 1 1 5 3 4 5 4 5 5 6 108.1854 108.2086 106.9362 108.3622 112.4883 112.4894 107.371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 2 3 4 1 1 1 5 5 5 6 6 6 -179.7185 -61.0884 61.6223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 25 100 0.10000e-02 0.10000e-05 F 6 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= 38 RedAO= T EigKep= 9.91D-03 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 Berny optimization. local minimum Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01305 0.10124 0.10455 0.15257 0.16000 0.16000 0.20982 0.32564 0.33646 0.34740 0.37814 0.53614 -1.08874094e-07 R1 R2 R3 R4 R5 A1 A2 A3 A4 A5 A6 A7 D1 D2 D3 2.06719 2.07983 2.07986 2.69135 1.83204 1.88817 1.88826 1.86442 1.89212 1.96404 1.96394 1.87391 -3.13796 -1.06833 1.07554 0.00004 0.00001 0.00001 -0.00008 0.00001 -0.00004 -0.00005 0.00013 -0.00003 -0.00001 0.00000 0.00013 -0.00001 0.00002 -0.00004 0.00001 -0.00005 -0.00005 0.00012 0.00002 0.00000 0.00003 0.00018 -0.00008 -0.00007 -0.00006 0.00001 0.00011 0.00019 0.00000 0.00009 0.00013 0.00014 -0.00046 -0.00002 -0.00016 -0.00028 0.00037 -0.00012 0.00007 0.00010 0.00073 -0.00107 -0.00099 -0.00102 0.00010 0.00009 0.00010 -0.00034 0.00000 -0.00016 -0.00025 0.00055 -0.00020 0.00000 0.00004 0.00073 -0.00095 -0.00080 -0.00102 2.06729 2.07992 2.07996 2.69101 1.83204 1.88801 1.88801 1.86497 1.89192 1.96404 1.96398 1.87464 -3.13891 -1.06913 1.07452 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000057 0.000731 0.000392 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.316961e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 1 1 1 1 5 2 3 4 5 6 1.0939 1.1006 1.1006 1.4242 0.9695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 2 2 2 3 3 4 1 1 1 1 1 1 1 5 3 4 5 4 5 5 6 108.184 108.1893 106.8235 108.4105 112.5312 112.5255 107.367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 2 3 1 1 5 5 6 6 -179.7917 -61.2106 -DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0011265343 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 28.0101 AuxInfo=1/0/N:1,5/rA:6nCHHHOH/rB:s1;s1;s1;s1;s5;/rC:.0184,.0015,-.6649;-.992,.0068,-1.0841;.5486,.8915,-1.0355;.5403,-.8929,-1.037;-.1206,.001,.7532;.7721,.0008,1.1315; 0.000000 1.093946 0.000000 1.100329 1.777295 0.000000 1.100344 1.777567 1.784462 0.000000 1.424915 2.033536 2.107253 2.107278 0.000000 1.948181 2.832232 2.353626 2.356917 0.969575 0.000000 127.0272026 24.6206451 23.7312600 -0.43240 -0.41893 -0.33305 -0.26690 0.08192 0.13480 0.16947 0.17897 0.20620 0.53305 0.57144 0.57572 0.78779 0.85251 0.86648 0.90371 0.95046 0.97139 1.02363 1.11319 1.45993 1.50137 1.58194 1.74124 2.03432 2.11041 2.13017 2.34598 2.39650 2.44157 2.78781 3.69012 4.21579 1.7016 0.0014 -0.8677 1.9101 -11.9008 -13.5362 -12.5281 0.0007 2.2812 -0.0028 0.7542 -0.8812 0.1269 0.0007 2.2812 -0.0028 0.7682 -0.0553 4.3492 0.6030 -0.0083 1.8997 2.3829 -0.0151 0.5213 0.0033 -19.1547 -18.8861 -59.8720 -0.0008 2.7705 0.0028 0.0146 3.6914 0.0095 -6.4912 -12.0133 -13.6798 -0.0042 -0.0861 -0.0002 0 0 0 0 0 0 28.0101 AuxInfo=1/0/N:1,5/rA:6nCHHHOH/rB:s1;s1;s1;s1;s5;/rC:.0191,.0016,-.6648;-.9918,.0065,-1.0828;.5486,.8921,-1.0361;.5404,-.8933,-1.0372;-.1209,.0013,.7525;.7714,.0003,1.1314; 0.000000 1.093909 0.000000 1.100597 1.777467 0.000000 1.100614 1.777540 1.785441 0.000000 1.424201 2.031454 2.107352 2.107296 0.000000 1.947432 2.830525 2.354392 2.356850 0.969473 0.000000 126.9926265 24.6403250 23.7522614 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= 38 38 38 38 38 MxSgAt= 6 MxSgA2= 6. 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= 38 RedAO= T EigKep= 9.89D-03 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 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= 38 38 38 38 38 MxSgAt= 6 MxSgA2= 6. 1 6.69480392e-01 5.46727577e-04 -3.41387784e-01 1 2 3 4 5 6 6 1 1 1 8 1 0.000108520 0.000032709 0.000609923 -0.000027786 -0.000029774 0.000132130 0.000021686 0.000164690 -0.000081820 0.000015750 -0.000168005 -0.000085081 -0.000020183 0.000026474 -0.000531793 -0.000097987 -0.000026093 -0.000043359 0.000609923 0.000206834 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -115.719394666283 -115.719395200478 -0.000000534195 -115.719395199095 0.000000001382 -115.719395220963 -0.000000021867 -115.719395221309 -0.000000000346 -115.719395221311 -0.000000000002 -115.719395221311 0.000000000000 -115.719395221 7 1.146899495480e+02 -3.514200045222e+02 8.087781316955e+01 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=3863024. IVT= 271714 IEndB= 271714 NGot= 5502926848 MDV= 5502380224 LenX= 5502380224 LenY= 5502378339 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= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT108.200S 2024-04-22T14:22:03.000 Mulliken charges: 1 1 2 3 4 5 6 C H H H O H -0.211628 0.161060 0.139436 0.139375 -0.636374 0.408131 0.00000 -0.43248 -0.41890 -0.33302 -0.26693 0.08197 0.13484 0.16934 0.17898 0.20648 0.53320 0.57139 0.57600 0.78773 0.85238 0.86649 0.90354 0.95048 0.97152 1.02353 1.11297 1.46016 1.50155 1.58171 1.74104 2.03493 2.11180 2.12944 2.34592 2.39724 2.44190 2.78814 3.69043 4.21564 Mulliken charges: 1 1 2 3 4 5 6 C H H H O H -0.211515 0.160952 0.139292 0.139233 -0.636077 0.408115 0.00000 6.69371993e-01 -2.51924725e-04 -3.39621275e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7014 -0.0006 -0.8632 1.9078 -11.9047 -13.5350 -12.5287 -0.0001 2.2787 -0.0048 0.7514 -0.8789 0.1275 -0.0001 2.2787 -0.0048 0.7596 -0.0635 4.3694 0.6009 -0.0117 1.9042 2.3815 -0.0200 0.5248 0.0019 -19.1613 -18.8945 -59.8353 -0.0006 2.7827 0.0034 0.0124 3.6972 0.0058 -6.4938 -12.0151 -13.6723 -0.0051 -0.0807 -0.0004 0 -115.7193952 5.45E-9 7.734E-5 0.5586558,-0.6534177,0.0947619,-0.0000639,1.6941435,-0.0036052 C01 [X(C1H4O1)] 0.669372 -0.0002519 -0.3396213 -0.000128970 -0.000001825 0.000196561 -0.000002980 -0.000009777 -0.000098016 0.000009882 0.000000866 -0.000013395 0.000018787 0.000003323 -0.000019598 0.000123358 0.000027280 -0.000139454 -0.000020076 -0.000019867 0.000073901 28.0101 AuxInfo=1/0/N:1,5/rA:6nCHHHOH/rB:s1;s1;s1;s1;s5;/rC:.0191,.0016,-.6648;-.9918,.0065,-1.0828;.5486,.8921,-1.0361;.5404,-.8933,-1.0372;-.1209,.0013,.7525;.7714,.0003,1.1314; Gaussian 09 GINC-KIMIK2187 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 28.0101 AuxInfo=1/0/N:1,5/rA:6nCHHHOH/rB:s1;s1;s1;s1;s5;/rC:.0191,.0016,-.6648;-.9918,.0065,-1.0828;.5486,.8921,-1.0361;.5404,-.8933,-1.0372;-.1209,.0013,.7525;.7714,.0003,1.1314; Opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 12 1 1 1 16 1 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 0 1 1 1 0 1 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-71743.chk" Berny optimization. R1 R2 R3 R4 R5 1 1 1 1 5 2 3 4 5 6 1.0939 1.1006 1.1006 1.4242 0.9695 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 2 2 2 3 3 4 1 1 1 1 1 1 1 5 3 4 5 4 5 5 6 108.184 108.1893 106.8235 108.4105 112.5312 112.5255 107.367 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 2 3 4 1 1 1 5 5 5 6 6 6 -179.7917 -61.2106 61.6239 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. 0.00334 0.09180 0.09181 0.13344 0.16254 0.18671 0.20546 0.32172 0.32598 0.34268 0.39334 0.50676 Angle between quadratic step and forces= 72.79 degrees. 1 2 3 0.00110804 0.00000172 0.00000000 0.00000202 0.00000005 0.00000005 R1 R2 R3 R4 R5 A1 A2 A3 A4 A5 A6 A7 D1 D2 D3 2.06719 2.07983 2.07986 2.69135 1.83204 1.88817 1.88826 1.86442 1.89212 1.96404 1.96394 1.87391 -3.13796 -1.06833 1.07554 0.00004 0.00001 0.00001 -0.00008 0.00001 -0.00004 -0.00005 0.00013 -0.00003 -0.00001 0.00000 0.00013 -0.00001 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00010 0.00007 -0.00050 -0.00001 -0.00025 -0.00033 0.00074 -0.00040 0.00007 0.00016 0.00072 -0.00353 -0.00332 -0.00369 0.00013 0.00010 0.00007 -0.00050 -0.00001 -0.00025 -0.00033 0.00074 -0.00040 0.00007 0.00016 0.00072 -0.00353 -0.00332 -0.00369 2.06732 2.07993 2.07993 2.69085 1.83203 1.88792 1.88793 1.86516 1.89172 1.96411 1.96410 1.87463 -3.14149 -1.07165 1.07186 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000057 0.002792 0.001108 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.038250e-07 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 6 6 6 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 -0.0011258020 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion MethylPropanoate 6.077700 1.897506 0.000000 1.093909 0.000000 1.100597 1.777467 0.000000 1.100614 1.777540 1.785441 0.000000 1.424201 2.031454 2.107352 2.107296 0.000000 1.947432 2.830525 2.354392 2.356850 0.969473 0.000000 126.9926265 24.6403250 23.7522614 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= 38 RedAO= T EigKep= 9.89D-03 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 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= 38 38 38 38 38 MxSgAt= 6 MxSgA2= 6. 1 Closed 1 1 1 -115.719395221311 -115.719395221 1 1.146899495767e+02 -3.514200062383e+02 8.087781485695e+01 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=3863024. IVT= 271714 IEndB= 271714 NGot= 5502926848 MDV= 5502380224 LenX= 5502380224 LenY= 5502378339 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= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 6. Will process 7 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111 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= 5502926746 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=2619787. 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= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 18 vectors produced by pass 0 Test12= 1.24D-15 4.76D-09 XBig12= 8.50D+00 1.32D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.24D-15 4.76D-09 XBig12= 4.30D-01 2.04D-01. 18 vectors produced by pass 2 Test12= 1.24D-15 4.76D-09 XBig12= 5.34D-03 1.93D-02. 18 vectors produced by pass 3 Test12= 1.24D-15 4.76D-09 XBig12= 4.48D-06 6.21D-04. 18 vectors produced by pass 4 Test12= 1.24D-15 4.76D-09 XBig12= 3.66D-09 2.13D-05. 4 vectors produced by pass 5 Test12= 1.24D-15 4.76D-09 XBig12= 1.70D-12 3.75D-07. 1 vectors produced by pass 6 Test12= 1.24D-15 4.76D-09 XBig12= 6.50D-16 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 95 with 21 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 17.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 17.931 -0.002 15.639 1.102 0.001 18.908 20.121 -0.004 16.767 0.715 0.001 20.721 (Enter /mnt/data/applications/G09/g09/l716.exe) PT104.300S 2024-04-22T14:22:09.000 -0.43248 -0.41890 -0.33302 -0.26693 0.08197 0.13484 0.16934 0.17898 0.20648 0.53320 0.57139 0.57600 0.78773 0.85238 0.86649 0.90354 0.95048 0.97152 1.02353 1.11297 1.46016 1.50155 1.58171 1.74104 2.03493 2.11180 2.12944 2.34592 2.39724 2.44190 2.78814 3.69043 4.21564 Mulliken charges: 1 1 2 3 4 5 6 C H H H O H -0.211515 0.160952 0.139292 0.139233 -0.636077 0.408115 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 C O 0.227962 -0.227962 0.00000 6.69371995e-01 -2.51919622e-04 -3.39621305e-01 1.79311242e+01 -2.47280349e-03 1.56388443e+01 1.10170585e+00 6.01072504e-04 1.89075718e+01 -25.3326 -12.1869 -0.0023 -0.0021 -0.0016 39.4947 341.8808 1050.6629 1096.0913 1 2 3 4 5 6 7 8 9 10 11 12 A|A|A|A|A|A|A|A|A|A|A|A 341.8646 1050.6627 1096.0913 1182.6788 1398.5125 1505.8175 1516.0329 1534.3533 3001.4222 3047.1073 3124.6639 3751.7622 1.0688 3.5951 1.2924 1.2665 1.2742 1.1390 1.0496 1.0489 1.0362 1.1061 1.0981 1.0664 0.0736 2.3383 0.9149 1.0438 1.4684 1.5216 1.4213 1.4549 5.4996 6.0510 6.3168 8.8441 159.3674 147.8962 2.8396 1.0723 38.1699 7.7229 2.1199 4.8862 69.8074 95.6294 47.7254 24.6310 0.00 0.00 0.00 0.00 0.29 0.00 0.22 -0.11 0.06 -0.22 -0.11 -0.06 0.00 -0.06 0.00 0.00 0.88 0.00 0.03 0.00 0.32 -0.13 0.00 0.67 -0.19 0.02 -0.02 -0.19 -0.02 -0.02 0.03 0.00 -0.31 -0.30 0.00 0.41 -0.09 0.00 0.11 0.15 0.00 -0.47 0.19 -0.04 0.38 0.19 0.04 0.38 0.02 0.00 -0.07 0.23 0.00 -0.57 0.00 0.14 0.00 0.00 -0.26 0.00 0.11 -0.19 -0.64 -0.11 -0.19 0.64 0.00 -0.06 0.00 0.00 0.00 0.00 0.12 0.00 0.03 -0.04 0.00 0.42 -0.17 0.10 -0.14 -0.18 -0.10 -0.14 -0.08 0.00 0.02 0.27 0.00 -0.78 -0.01 0.00 -0.11 -0.29 0.00 0.60 0.24 0.07 0.46 0.24 -0.07 0.46 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.73 0.00 -0.37 0.07 -0.30 0.37 0.06 0.30 0.00 -0.01 0.00 0.00 -0.01 0.00 0.05 0.00 -0.03 0.10 0.00 -0.22 -0.45 0.41 0.31 -0.45 -0.40 0.31 0.02 0.00 -0.01 -0.03 0.00 0.10 -0.03 0.00 0.04 -0.26 0.00 -0.10 0.32 0.56 -0.21 0.32 -0.56 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.02 0.00 -0.35 -0.57 0.22 0.35 -0.57 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 -0.02 0.89 0.00 0.35 0.07 0.16 -0.06 0.07 -0.16 -0.06 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.03 -0.91 0.00 -0.40 6 1 1 1 8 1 298.150 1.00000 1 2 3 4 5 6 6 1 1 1 8 1 12.00000 1.00783 1.00783 1.00783 15.99491 1.00783 32.02621 14.21139 73.24340 75.98187 -0.04425 0.99902 0.001 -2.5E-4 -0.00102 1.0 0.99902 0.04425 2.9E-4 asymmetric 1 6.09468 1.18255 1.13993 126.99263 24.64032 23.75226 134884.7 491.87 1511.67 1577.03 1701.61 2012.15 2166.53 2181.23 2207.59 4318.37 4384.10 4495.69 5397.94 0.051375 0.054673 0.055617 0.028643 -115.668020 -115.664723 -115.663779 -115.690752 34.308 8.696 56.771 0.000 0.000 0.000 0.889 2.981 36.324 0.889 2.981 19.009 32.530 2.734 1.438 1 0.721 1.592 1.203 0.668726e-13 -13.174752 -30.335987 0.285763e+11 10.456006 24.075843 0.294870e-23 -23.530369 -54.180678 1 0.542513e+00 -0.265590 -0.611544 0.126005e+01 0.100388 0.231153 1 0.123778e+01 0.092644 0.213320 0.100000e+01 0.000000 0.000000 0.712383e+07 6.852714 15.778956 0.318349e+04 3.502904 8.065734 Opt freq ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7014 -0.0006 -0.8632 1.9078 -11.9047 -13.5350 -12.5287 -0.0001 2.2787 -0.0048 0.7514 -0.8789 0.1275 -0.0001 2.2787 -0.0048 0.7596 -0.0635 4.3694 0.6009 -0.0117 1.9042 2.3815 -0.0200 0.5248 0.0019 -19.1613 -18.8945 -59.8353 -0.0006 2.7827 0.0034 0.0124 3.6972 0.0058 -6.4938 -12.0151 -13.6723 -0.0051 -0.0807 -0.0004 0 -115.7193952 7.27E-10 7.734E-5 0.0513749 0.0546725 C01 [X(C1H4O1)] 0.669372 -0.0002519 -0.3396213 0.3427037 0.0001912 -0.0239221 0.0002664 0.4673452 0.0001689 -0.0596649 0.0007385 0.9280985 -0.1493196 0.0010944 -0.0924692 0.0011837 0.0705502 0.0004468 -0.0558552 0.0002217 -0.0091456 -0.0138099 -0.1100272 0.0738004 -0.1111934 -0.1578863 0.0925038 0.0311153 0.0625999 -0.0860388 -0.012055 0.1087156 0.07312 0.1098966 -0.1599025 -0.093416 0.0307766 -0.0631899 -0.0863947 -0.3010922 -0.0003657 0.0089068 -0.0008128 -0.630404 0.0001792 0.0724971 -0.0004418 -1.0350263 0.1335729 0.0003918 -0.0394358 0.0006594 0.4102975 0.0001173 -0.0188689 0.0000716 0.288507 17.9311242|-0.0024728|15.6388443|1.1017059|0.0006011|18.9075718 -0.000128968 -0.000001825 0.000196556 -0.000002981 -0.000009777 -0.000098015 0.000009881 0.000000865 -0.000013394 0.000018786 0.000003324 -0.000019596 0.000123354 0.000027282 -0.000139454 -0.000020073 -0.000019869 0.000073903 28.0101 AuxInfo=1/0/N:1,5/rA:6nCHHHOH/rB:s1;s1;s1;s1;s5;/rC:.0191,.0016,-.6648;-.9918,.0065,-1.0828;.5486,.8921,-1.0361;.5404,-.8933,-1.0372;-.1209,.0013,.7525;.7714,.0003,1.1314;