Gaussian 16 GINC-KIMIK2136 LMORAN ch3cn-oh_6311+Gd_ch2cl2 AM64L-G16RevA.03 2-Apr-2021 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 8 8 (5D, 7F) 6-311+G(d) RB3LYP 6-311+G(d) FOpt #p opt=maxstep=4 freq b3lyp/6-311+g(d) scrf=(smd,solvent=dichloromethane) nosymm empiricaldispersion=gd3 54.0275 -1 1 AuxInfo=1/0/N:1,5,6;7/CRV:2.2,3.1;1.1/rA:8CHHHC2N1O1H/rB:s1;s1;s1;s1;s5;;s7;/rC:;;;;;;;; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-11283.inp" -scrdir="/scratch/" mem=16000MB nprocshared=12 #p opt=maxstep=4 freq b3lyp/6-311+g(d) scrf=(smd,solvent=dichlorometha 1/8=4,18=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=4,6=6,7=11,11=2,25=1,30=1,70=32201,71=1,72=9,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=9/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/8=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=4,6=6,7=11,11=2,25=1,30=1,70=32205,71=1,72=9,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=9/2 7/30=1/1,2,3,16 1/8=4,18=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 ch3cn-oh_6311+Gd_ch2cl2 1 2 3 4 5 6 7 8 12 1 1 1 12 14 16 1 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 15.9949146 1.0078250 0 1 1 1 0 2 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 1 2 3 4 5 7 2 3 4 5 7 7 7 6 8 1.09 1.0919 1.0902 1.4514 3.0173 3.0657 3.0245 1.1552 0.9694 estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 2 2 2 3 3 1 1 1 1 1 1 2 3 4 7 7 7 7 7 3 4 5 4 5 5 7 7 7 3 4 8 4 8 108.9117 105.9775 111.5898 108.8519 109.8211 111.5677 92.3982 89.7972 92.0085 33.9257 33.4944 153.8353 33.8789 141.7737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A15 A16 A17 A18 1 4 1 4 5 7 5 7 6 8 6 8 3 2 3 2 -1 -1 -2 -2 179.9222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 187.3297 180.1513 162.8813 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 3 4 8 2 4 8 2 3 58.8495 -58.1112 -179.7475 -57.3047 57.8104 -179.78 57.8687 -59.1322 179.5191 -31.1085 32.2214 -130.6599 31.0174 -31.1918 166.3693 -32.2032 31.2659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 8 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= 5 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= 100 RedAO= T EigKep= 2.04D-05 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Berny optimization. local minimum Step number 43 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00373 0.00474 0.00503 0.01266 0.03067 0.03914 0.04873 0.06103 0.07677 0.10102 0.12652 0.22705 0.32816 0.37542 0.38346 0.53604 1.32432 -8.55121060e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 2.06644 2.06685 2.12169 2.73341 6.37640 6.53104 3.43686 2.18554 1.82892 1.89339 1.90232 1.91531 1.90535 1.91258 1.93436 1.00236 0.92797 2.99572 0.52522 0.37119 2.60462 0.30554 2.17393 3.14842 2.97580 3.17460 6.09572 2.03491 -0.03793 -2.15918 -1.97548 0.09544 2.21691 0.42016 -1.64518 2.52979 -0.56484 0.06106 0.24853 0.59860 -0.18580 -2.07476 -0.35182 1.43627 0.00012 0.00002 0.00007 -0.00005 0.00003 -0.00000 -0.00001 0.00004 0.00003 0.00013 -0.00005 -0.00004 -0.00005 -0.00001 0.00003 0.00003 0.00004 -0.00002 0.00004 0.00003 -0.00003 0.00001 -0.00006 0.00004 0.00000 0.00010 -0.00004 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00005 -0.00004 -0.00001 0.00006 0.00001 0.00006 -0.00004 -0.00002 -0.00004 -0.00004 0.00002 0.00012 0.00029 -0.00024 -0.00022 -0.00149 -0.00108 -0.00011 -0.00002 -0.00001 0.00037 -0.00045 0.00019 -0.00045 -0.00003 0.00038 0.00051 0.00036 -0.00041 0.00023 0.00028 0.00055 0.00022 0.00093 -0.00025 0.00083 -0.00011 -0.00257 -0.00075 -0.00016 -0.00045 0.00084 0.00026 0.00041 0.00073 0.00080 0.00091 -0.00010 0.00022 0.00279 0.00009 -0.00040 0.00128 -0.00050 -0.00122 -0.00007 0.00013 0.00035 0.00012 0.00027 0.00017 -0.00023 0.00002 0.00005 0.00112 0.00014 -0.00085 -0.00006 0.00000 -0.00031 -0.00008 -0.00001 -0.00010 0.00021 -0.00001 -0.00094 -0.00001 -0.00079 0.00041 -0.00095 0.00110 -0.00154 0.00056 -0.00009 0.00074 -0.00073 0.00005 -0.00037 0.00080 -0.00060 -0.00036 0.00062 0.00016 0.00170 -0.00077 -0.00016 0.00028 -0.00062 0.00043 0.00005 0.00043 0.00011 -0.00010 -0.00122 -0.00091 -0.00034 -0.00000 0.00005 0.00151 -0.00031 -0.00067 -0.00052 -0.00003 0.00006 0.00042 0.00035 -0.00051 0.00044 0.00027 -0.00039 0.00020 0.00015 0.00017 -0.00012 0.00099 -0.00409 -0.00019 -0.00026 0.00029 0.00011 0.00031 0.00004 0.00154 0.00021 0.00055 0.00052 0.00038 0.00448 -0.00068 -0.00055 0.00159 -0.00113 -0.00078 2.06649 2.06728 2.12180 2.73331 6.37518 6.53013 3.43652 2.18553 1.82897 1.89490 1.90201 1.91464 1.90484 1.91254 1.93442 1.00279 0.92833 2.99521 0.52566 0.37146 2.60423 0.30575 2.17408 3.14858 2.97569 3.17559 6.09163 2.03472 -0.03819 -2.15890 -1.97537 0.09576 2.21695 0.42170 -1.64497 2.53034 -0.56432 0.06145 0.25301 0.59791 -0.18635 -2.07316 -0.35294 1.43549 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000045 0.001732 0.000489 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.079742e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 1 2 3 4 5 7 2 3 4 5 7 7 7 6 8 1.0935 1.0937 1.1228 1.4465 3.3742 3.4561 1.8187 1.1565 0.9678 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 2 2 2 3 3 4 1 1 1 2 2 2 3 3 1 1 1 1 1 1 2 3 4 7 7 7 7 7 3 4 5 4 5 5 7 7 7 3 4 8 4 8 108.4835 108.9949 109.739 109.1687 109.5827 110.8306 57.4311 53.1689 171.6422 30.0929 21.2674 149.2336 17.5063 124.5568 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A15 A16 A17 1 4 1 5 7 5 6 8 6 3 2 3 -1 -1 -2 180.391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 170.5009 181.8913 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 3 4 8 2 4 8 2 116.5915 -2.1732 -123.7122 -113.1864 5.4686 127.0195 24.0735 -94.2619 144.9464 -32.363 3.4987 14.2397 34.2971 -10.6456 -118.8747 -20.1576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0021750234 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 54.0275 AuxInfo=1/0/N:1,5,6;7/CRV:2.2,3.1;1.1/rA:8CHHHC2N1O1H/rB:s1;s1;s1;s1;s5;;s7;/rC:;;;;;;;; 0.000000 1.089970 0.000000 1.091902 1.775320 0.000000 1.090236 1.740932 1.774874 0.000000 1.451433 2.111617 2.091336 2.111554 0.000000 2.606645 3.174545 3.148624 3.173572 1.155213 0.000000 3.250708 3.017257 3.065705 3.024459 4.702110 5.857317 0.000000 4.176514 3.910756 3.873962 3.979924 5.625029 6.778782 0.969402 0.000000 156.3360241 1.6370224 1.6361816 -0.80281 -0.74748 -0.48970 -0.43299 -0.42804 -0.37008 -0.32606 -0.32503 -0.30042 -0.16316 -0.16302 0.01642 0.03672 0.03765 0.04548 0.07152 0.07192 0.09385 0.10765 0.10788 0.13643 0.18020 0.18317 0.18523 0.19195 0.20988 0.21047 0.23106 0.24800 0.25316 0.26277 0.30042 0.32335 0.39150 0.46533 0.46791 0.52773 0.56866 0.56916 0.59501 0.59740 0.60073 0.67617 0.74544 0.78414 0.82991 0.89742 0.89776 0.97532 1.07689 1.13650 1.13896 1.17232 1.17305 1.19081 1.26638 1.26768 1.49254 1.59650 1.60893 1.61301 1.78911 1.79006 1.88358 2.08702 2.08719 2.24337 2.42967 2.43436 2.48879 2.61240 2.68188 2.69541 2.88059 2.88194 2.93924 2.94831 2.98382 2.98465 3.00557 3.13604 3.15881 3.17117 3.47827 3.71714 3.98777 3.98841 4.56380 5.09538 5.09896 5.26265 23.50539 24.34313 35.86485 49.95748 -7.9512 -3.6396 0.4179 8.7546 -78.5099 -32.8500 -28.1800 -15.3619 1.6411 0.3170 -31.9966 13.6633 18.3333 -15.3619 1.6411 0.3170 -59.6767 -41.1117 7.2754 -15.6332 -33.8480 1.8708 -7.0013 -13.9198 1.4845 -0.5834 -1225.3009 -148.0476 -44.5074 -196.5267 18.0396 -137.9316 7.0854 24.1255 9.9516 -191.6286 -162.9613 -33.0687 -2.8964 4.2397 -45.6020 0 0 0 0 0 0 0 0 54.0275 AuxInfo=1/0/N:1,5,6;7/CRV:2.2,3.1;1.1/rA:8CHHHC2N1O1H/rB:s1;s1;s1;s1;s5;;s7;/rC:;;;;;;;; 0.000000 1.093513 0.000000 1.093730 1.774927 0.000000 1.122751 1.804317 1.806442 0.000000 1.446458 2.087204 2.085420 2.123164 0.000000 2.602894 3.149406 3.145856 3.173582 1.156536 0.000000 2.934076 3.374248 3.456078 1.818707 3.780513 4.662576 0.000000 3.646109 4.234899 4.083594 2.534077 4.305579 5.059530 0.967825 0.000000 18.2309716 2.5959865 2.3111945 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 104 104 104 104 104 MxSgAt= 8 MxSgA2= 8. 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0021886233 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0022189246 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0022412765 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0023141815 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0024442886 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0026758405 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0025090437 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0028841869 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0027308585 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0026927843 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0026953120 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0027031114 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0027114450 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0027288139 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0027206901 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0026921271 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0026885613 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0026842865 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0026910710 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0027609221 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0027265835 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0027500258 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0026729015 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0026744929 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0026670938 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0026008685 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0024175963 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0024246905 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0023950997 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0023948186 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0023511144 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0023184400 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0023212679 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0023294900 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0023488302 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0023669005 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0024066704 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0024065764 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0024070858 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0024028682 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0024040429 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0024049014 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 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= 100 RedAO= T EigKep= 4.65D-05 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 104 104 104 104 104 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 1 1 -208.426292954118 -208.416919527190 0.009373426928 -208.635493218540 -0.218573691351 -207.180581273067 1.454911945473 -208.607384581562 -1.426803308495 -208.732243657707 -0.124859076145 -208.733823120208 -0.001579462501 -208.734568914327 -0.000745794119 -208.734600932325 -0.000032017998 -208.734602578038 -0.000001645713 -208.734602821723 -0.000000243685 -208.734602821491 0.000000000232 -208.734602822276 -0.000000000785 -208.734602822284 -0.000000000008 -208.734602822284 0.000000000000 -208.734602822 15 2.078589750339e+02 -6.702357701810e+02 1.659815403083e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2097152000 LenX= 2084374405 LenY= 2084363148 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. -3.12824669e+00 -1.43191210e+00 1.64429966e-01 1 2 3 4 5 6 7 8 6 1 1 1 6 7 8 1 0.002809852 0.001158695 -0.000197995 -0.002138567 0.000974344 -0.002631305 0.001794584 -0.001216233 0.000015614 -0.002204887 0.001331180 0.002322359 -0.000559285 -0.002602722 0.000550585 0.001241225 0.000703452 -0.000185154 -0.001143113 -0.000011050 -0.000102944 0.000200191 -0.000337666 0.000228839 0.002809852 0.001435187 (Enter /mnt/data/applications/G16/g16/l716.exe) Closed 1 1 1 -208.740927748760 -208.740937706316 -0.000009957557 -208.740937782935 -0.000000076618 -208.740937816298 -0.000000033363 -208.740937822083 -0.000000005785 -208.740937822700 -0.000000000617 -208.740937822712 -0.000000000012 -208.740937822724 -0.000000000013 -208.740937823 8 2.078972901604e+02 -6.798999261489e+02 1.710409608409e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2097152000 LenX= 2084374405 LenY= 2084363148 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. (Enter /mnt/data/applications/G16/g16/l716.exe) PT8823.300S Fri Apr 2 19:51:41 2021 Mulliken charges: 1 1 2 3 4 5 6 7 8 C H H H C N O H -0.530936 0.306010 0.301274 0.304137 0.006852 -0.426608 -1.241556 0.280827 -1.00000 -0.81517 -0.73316 -0.47516 -0.42242 -0.41628 -0.36197 -0.32681 -0.31684 -0.29515 -0.17391 -0.17258 0.02029 0.04388 0.04941 0.05793 0.06788 0.07436 0.10439 0.10636 0.10788 0.13599 0.15059 0.17324 0.19828 0.20465 0.21679 0.22968 0.23505 0.24630 0.25525 0.28446 0.29186 0.31118 0.34658 0.46870 0.47283 0.48693 0.57293 0.57779 0.58664 0.62200 0.63601 0.69438 0.74218 0.80161 0.83539 0.89788 0.90663 1.03418 1.08393 1.12676 1.14249 1.17014 1.18545 1.19532 1.27835 1.30273 1.45970 1.48478 1.62943 1.68409 1.80594 1.81948 1.85629 2.09478 2.09695 2.23263 2.45419 2.46677 2.50586 2.60882 2.68518 2.68688 2.88656 2.89370 2.92593 2.95682 2.97254 3.02754 3.09157 3.14360 3.17896 3.18805 3.47099 3.73500 3.99365 3.99913 4.57478 5.08762 5.12078 5.24989 23.54532 24.36328 35.86210 49.92636 Mulliken charges: 1 1 2 3 4 5 6 7 8 C H H H C N O H -0.960399 0.278468 0.277482 0.483191 0.360383 -0.478775 -1.249857 0.289507 -1.00000 -3.27338608e+00 -1.19979065e-01 -6.00878755e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.3201 -0.3050 -1.5273 8.4646 -63.7209 -32.2134 -28.8315 -12.0621 9.4575 3.6886 -22.1323 9.3752 12.7571 -12.0621 9.4575 3.6886 -102.3656 -22.0162 -15.0898 -16.6469 -23.3144 8.8252 -2.5378 -3.6538 -4.6899 1.4346 -806.9143 -135.4598 -99.2745 -150.5490 104.3861 -101.7911 30.0667 38.1471 31.0976 -145.7590 -110.2721 -40.9422 33.6564 19.3984 -29.9135 0 -208.7409378 9.498E-9 9.912E-5 -16.4548098,6.9702205,9.4845893,-8.9679086,7.0314549,2.7423862 C01 [X(C2H4N1O1)] -2.7175678 0.3965236 -0.3863317 -0.000115989 0.000209034 0.000011269 0.000031017 -0.000254922 -0.000074316 0.000031504 0.000029308 0.000147487 0.000076868 -0.000040081 0.000013383 -0.000089825 0.000030110 -0.000188599 0.000054206 -0.000024928 0.000085135 0.000021949 0.000104218 -0.000052595 -0.000009730 -0.000052739 0.000058235 54.0275 AuxInfo=1/0/N:1,5,6;7/CRV:2.2,3.1;1.1/rA:8CHHHC2N1O1H/rB:s1;s1;s1;s1;s5;;s7;/rC:;;;;;;;; Gaussian 16 GINC-KIMIK2136 LMORAN ch3cn-oh_6311+Gd_ch2cl2 AM64L-G16RevA.03 RB3LYP 6-311+G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d) Freq 0 0 0 0 0 0 0 0 54.0275 AuxInfo=1/0/N:1,5,6;7/CRV:2.2,3.1;1.1/rA:8CHHHC2N1O1H/rB:s1;s1;s1;s1;s5;;s7;/rC:;;;;;;;; ch3cn-oh_6311+Gd_ch2cl2 Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 12 1 1 1 12 14 16 1 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 15.9949146 1.0078250 0 1 1 1 0 2 0 1 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 5.6000000 1.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "/scratch/Gau-11284.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 1 2 3 4 5 7 2 3 4 5 7 7 7 6 8 1.0935 1.0937 1.1228 1.4465 3.3742 3.4561 1.8187 1.1565 0.9678 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 2 2 2 3 3 4 1 1 1 2 2 2 3 3 1 1 1 1 1 1 2 3 4 7 7 7 7 7 3 4 5 4 5 5 7 7 7 3 4 8 4 8 108.4835 108.9949 109.739 109.1687 109.5827 110.8306 57.4311 53.1689 171.6422 30.0929 21.2674 149.2336 17.5063 124.5568 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 A15 A16 A17 A18 1 4 1 4 5 7 5 7 6 8 6 8 3 2 3 2 -1 -1 -2 -2 180.391 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.5009 181.8913 349.259 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 3 4 8 2 4 8 2 3 116.5915 -2.1732 -123.7122 -113.1864 5.4686 127.0195 24.0735 -94.2619 144.9464 -32.363 3.4987 14.2397 34.2971 -10.6456 -118.8747 -20.1576 82.2922 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 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. 0.00002 0.00011 0.00113 0.00315 0.00542 0.01977 0.02328 0.03180 0.04211 0.06851 0.07806 0.11199 0.16553 0.26280 0.29887 0.34091 0.49776 1.21851 Angle between NR and scaled steps= 29.17 degrees. Angle between quadratic step and forces= 73.77 degrees. 1 2 3 0.00363942 0.00003747 0.00000001 0.00007977 0.00001747 0.00001747 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 2.06644 2.06685 2.12169 2.73341 6.37640 6.53104 3.43686 2.18554 1.82892 1.89339 1.90232 1.91531 1.90535 1.91258 1.93436 1.00236 0.92797 2.99572 0.52522 0.37119 2.60462 0.30554 2.17393 3.14842 2.97580 3.17460 6.09572 2.03491 -0.03793 -2.15918 -1.97548 0.09544 2.21691 0.42016 -1.64518 2.52979 -0.56484 0.06106 0.24853 0.59860 -0.18580 -2.07476 -0.35182 1.43627 0.00012 0.00002 0.00007 -0.00005 0.00003 -0.00000 -0.00001 0.00004 0.00003 0.00013 -0.00005 -0.00004 -0.00005 -0.00001 0.00003 0.00003 0.00004 -0.00002 0.00004 0.00003 -0.00003 0.00001 -0.00006 0.00004 0.00000 0.00010 -0.00004 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00005 -0.00004 -0.00001 0.00006 0.00001 0.00006 -0.00004 -0.00002 -0.00004 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00038 0.00000 0.00073 -0.00011 0.00162 -0.00068 -0.00032 0.00006 0.00009 0.00226 -0.00038 -0.00046 -0.00050 -0.00007 -0.00078 -0.00041 0.00065 0.00116 0.00047 -0.00056 -0.00846 0.00019 -0.00288 0.00054 -0.00902 0.00411 -0.02339 0.00037 -0.00011 0.00138 -0.00135 -0.00079 -0.00211 0.00486 0.00264 0.00355 0.00104 0.00030 0.02369 -0.00151 0.00154 0.01551 -0.00454 -0.00085 0.00039 0.00001 0.00073 -0.00011 0.00161 -0.00068 -0.00032 0.00006 0.00009 0.00229 -0.00038 -0.00047 -0.00051 -0.00008 -0.00078 -0.00040 0.00066 0.00116 0.00047 -0.00055 -0.00848 0.00019 -0.00280 0.00054 -0.00903 0.00411 -0.02337 0.00038 -0.00011 0.00138 -0.00135 -0.00078 -0.00211 0.00487 0.00263 0.00355 0.00105 0.00029 0.02366 -0.00152 0.00154 0.01557 -0.00455 -0.00084 2.06683 2.06686 2.12242 2.73330 6.37802 6.53036 3.43653 2.18559 1.82901 1.89568 1.90194 1.91484 1.90484 1.91250 1.93358 1.00196 0.92863 2.99688 0.52569 0.37063 2.59614 0.30573 2.17112 3.14896 2.96677 3.17871 6.07235 2.03528 -0.03804 -2.15780 -1.97683 0.09466 2.21480 0.42503 -1.64255 2.53334 -0.56379 0.06136 0.27219 0.59708 -0.18427 -2.05918 -0.35637 1.43543 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000045 0.012402 0.003646 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.634455e-06 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0024049014 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.093513 0.000000 1.093730 1.774927 0.000000 1.122751 1.804317 1.806442 0.000000 1.446458 2.087204 2.085420 2.123164 0.000000 2.602894 3.149406 3.145856 3.173582 1.156536 0.000000 2.934076 3.374248 3.456078 1.818707 3.780513 4.662576 0.000000 3.646109 4.234899 4.083594 2.534077 4.305579 5.059530 0.967825 0.000000 18.2309716 2.5959865 2.3111945 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= 100 RedAO= T EigKep= 4.65D-05 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 104 104 104 104 104 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 1 1 -208.740937822723 -208.740937823 1 2.078972893096e+02 -6.798999255871e+02 1.710409611300e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2097152000 LenX= 2084374405 LenY= 2084363148 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using compressed storage, NAtomX= 8. Will process 9 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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. 2434 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=23872127. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2097152000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 4.98D-15 3.70D-09 XBig12= 4.07D+01 2.33D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.98D-15 3.70D-09 XBig12= 9.70D+00 8.62D-01. 24 vectors produced by pass 2 Test12= 4.98D-15 3.70D-09 XBig12= 1.55D-01 7.93D-02. 24 vectors produced by pass 3 Test12= 4.98D-15 3.70D-09 XBig12= 1.17D-03 6.35D-03. 24 vectors produced by pass 4 Test12= 4.98D-15 3.70D-09 XBig12= 3.18D-06 2.90D-04. 18 vectors produced by pass 5 Test12= 4.98D-15 3.70D-09 XBig12= 4.56D-09 1.32D-05. 4 vectors produced by pass 6 Test12= 4.98D-15 3.70D-09 XBig12= 5.65D-12 4.91D-07. 2 vectors produced by pass 7 Test12= 4.98D-15 3.70D-09 XBig12= 5.95D-15 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 144 with 27 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 54.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.476 9.671 52.051 -7.439 -9.830 50.006 62.174 12.459 54.806 -9.794 -12.961 54.718 (Enter /mnt/data/applications/G16/g16/l716.exe) PT717.900S Fri Apr 2 19:52:41 2021 -0.81517 -0.73316 -0.47516 -0.42242 -0.41628 -0.36197 -0.32681 -0.31684 -0.29515 -0.17391 -0.17258 0.02029 0.04388 0.04941 0.05793 0.06788 0.07436 0.10439 0.10636 0.10788 0.13599 0.15059 0.17324 0.19828 0.20465 0.21679 0.22968 0.23505 0.24630 0.25525 0.28446 0.29186 0.31118 0.34658 0.46870 0.47283 0.48693 0.57293 0.57779 0.58664 0.62200 0.63601 0.69438 0.74218 0.80161 0.83539 0.89788 0.90663 1.03418 1.08393 1.12676 1.14249 1.17014 1.18545 1.19532 1.27835 1.30273 1.45970 1.48478 1.62943 1.68409 1.80594 1.81948 1.85629 2.09478 2.09695 2.23263 2.45419 2.46677 2.50586 2.60882 2.68518 2.68688 2.88656 2.89370 2.92593 2.95682 2.97254 3.02754 3.09157 3.14360 3.17896 3.18805 3.47099 3.73500 3.99365 3.99913 4.57478 5.08762 5.12078 5.24989 23.54532 24.36328 35.86210 49.92636 Mulliken charges: 1 1 2 3 4 5 6 7 8 C H H H C N O H -0.960399 0.278468 0.277482 0.483191 0.360383 -0.478775 -1.249857 0.289507 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 6 7 C C N O 0.078742 0.360383 -0.478775 -0.960350 -1.00000 -3.27338626e+00 -1.19979358e-01 -6.00878608e-01 6.24755569e+01 9.67092491e+00 5.20512486e+01 -7.43855881e+00 -9.83002617e+00 5.00056022e+01 -33.1868 -15.6563 -0.0004 0.0008 0.0011 26.1965 38.9043 76.9749 203.1149 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.3502 75.4715 203.0489 210.0380 304.3606 416.1179 438.6199 936.6009 1070.5157 1089.6146 1435.0334 1476.7485 1503.7486 2315.0521 2614.3272 3061.1800 3104.1797 3724.4659 1.2047 3.8718 2.9847 1.2700 1.2114 3.2297 3.8501 4.7878 1.3987 1.4167 1.1681 1.0551 1.0419 11.2123 1.0953 1.0627 1.1026 1.0671 0.0007 0.0130 0.0725 0.0330 0.0661 0.3295 0.4364 2.4746 0.9444 0.9910 1.4173 1.3557 1.3882 35.4053 4.4107 5.8672 6.2596 8.7211 222.2353 4.8204 215.2072 38.8383 44.6875 1.1835 1.1875 1.2349 2.6263 4.2726 13.5459 29.5007 28.1695 249.8181 1239.0154 13.3898 5.9088 38.0121 -0.01 0.04 0.01 0.02 0.04 0.01 -0.06 0.02 -0.00 -0.02 0.09 0.01 0.01 0.01 -0.00 0.03 -0.01 -0.01 -0.02 -0.10 0.02 0.01 0.97 -0.17 -0.11 0.11 -0.17 -0.20 0.09 -0.16 -0.17 0.08 -0.13 -0.08 0.14 -0.25 0.09 0.06 -0.05 0.29 0.01 0.07 -0.19 -0.12 0.11 -0.48 -0.46 0.34 -0.20 0.01 -0.09 -0.52 0.19 -0.13 -0.05 0.06 0.17 -0.14 -0.14 -0.33 -0.10 -0.01 -0.01 -0.00 -0.03 0.05 0.29 0.01 0.03 -0.38 0.20 0.40 -0.09 0.04 -0.05 0.07 -0.12 -0.01 -0.27 -0.03 -0.22 -0.16 0.19 0.06 -0.04 0.01 -0.01 0.03 -0.02 0.01 0.05 -0.01 0.06 0.79 -0.16 -0.35 0.02 -0.04 -0.04 -0.40 0.33 -0.14 0.34 0.07 0.43 0.07 -0.35 -0.24 0.01 -0.04 -0.05 0.00 0.04 0.03 -0.06 0.02 0.05 0.39 0.05 -0.22 0.03 -0.08 -0.06 -0.36 -0.36 0.06 0.49 0.11 -0.27 0.08 -0.36 -0.22 -0.09 0.30 0.21 0.05 -0.16 -0.12 -0.02 0.01 0.02 0.11 0.04 -0.07 -0.07 0.02 -0.07 -0.50 -0.12 0.00 -0.38 -0.10 0.01 0.02 0.31 -0.48 0.36 -0.07 0.24 -0.17 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