Gaussian 16 GINC-DICK47 JRIO COMMENT EM64L-G16RevC.01 24-Jan-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 RB3PW91 GenECP FOpt #P b3pw91 genecp opt nosymm freq=noraman int=grid=ultrafine empiricaldispersion=GD3BJ SCRF=(SMD,solvent=THF) 77.1264 0 1 AuxInfo=1/0/N:1,2,3;6/CRV:1.3,2.2,3.1;/rA:6nC3C2N1HHK0/rB:s1;s2;s1;s1;;/rC:-3.5334,-.0546,.0102;-4.8884,.1212,.0364;-6.0734,.275,.0574;-2.8689,.7637,.2681;-3.1112,-1.0172,-.2597;-9.1685,.5742,-.1123; /programmes/installation/Gaussian/G16_C01/g16/g16 /programmes/installation/Gaussian/G16_C01/g16/l1.exe "/scratch/jrio/1573651.master.lct.jussieu.fr/Gau-9868.inp" -scrdir="/scratch/jrio/1573651.master.lct.jussieu.fr/" nprocshared=24 chk=CsN.chk #P b3pw91 genecp opt nosymm freq=noraman int=grid=ultrafine empiricald 1/18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=20,74=-6,75=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=20/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=20,74=-6,75=-5,82=7,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=20/2 7/30=1/1,2,3,16 1/18=20,19=15,26=6/3(-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 COMMENT 1 2 3 4 5 6 12 12 14 1 1 39 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 38.9637079 0 0 2 1 1 3 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /programmes/installation/Gaussian/G16_C01/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 1 1 1 2 3 2 4 5 3 6 1.3666 1.0852 1.0853 1.1951 3.1142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 2 2 4 1 1 1 4 5 5 120.3711 120.3038 119.3225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A4 A5 A6 A7 1 2 1 2 2 3 2 3 3 6 3 6 5 5 5 5 -1 -1 -2 -2 179.9763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.7591 180.1976 190.0996 D1 2 1 5 4 -179.4185 estimate|D2E/DX2 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. Berny optimization. local minimum Step number 9 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00289 0.01403 0.03147 0.04257 0.12389 0.15994 0.17177 0.35367 0.35381 0.51362 1.06980 -6.29893691e-08 R1 R2 R3 R4 R5 A1 A2 A3 A4 A5 A6 A7 D1 2.57286 2.05046 2.05046 2.25983 4.86734 2.09931 2.09931 2.08452 3.14203 3.15898 3.14275 3.13854 -3.13201 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00003 0.00001 0.00004 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00005 -0.00001 0.00001 -0.00001 -0.00045 0.00021 0.00017 -0.00155 0.00100 0.00002 0.00000 -0.00000 -0.00000 0.00067 0.00001 -0.00002 0.00000 0.00063 0.00001 0.00085 -0.00013 -0.00008 0.00003 -0.00000 -0.00000 -0.00002 0.00072 0.00000 -0.00000 -0.00001 0.00018 0.00022 0.00103 -0.00168 0.00092 2.57289 2.05046 2.05046 2.25981 4.86806 2.09932 2.09931 2.08451 3.14222 3.15921 3.14378 3.13686 -3.13109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000016 0.000682 0.000413 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.131975e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 1 1 1 2 3 2 4 5 3 6 1.3615 1.0851 1.0851 1.1958 2.5757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 2 2 4 1 1 1 4 5 5 120.2818 120.2816 119.4343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A4 A5 A6 A7 1 2 1 2 2 3 2 3 3 6 3 6 5 5 5 5 -1 -1 -2 -2 180.0253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.9965 180.0662 179.8252 1 (5D, 7F) 1 2 4 5 3 6 6-31++G** 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 7 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 19 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 408 DFT=T Ex+Corr=B3PW91 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=141 6 6 6 1.00e+00 60 F Grimme-D3(BJ) -0.0061197533 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 0 0 0 0 0 0 77.1264 AuxInfo=1/0/N:1,2,3;6/CRV:1.3,2.2,3.1;/rA:6nC3C2N1HHK0/rB:s1;s2;s1;s1;;/rC:-3.5334,-.0546,.0102;-4.8884,.1212,.0364;-6.0734,.275,.0574;-2.8689,.7637,.2681;-3.1112,-1.0172,-.2597;-9.1685,.5742,-.1123; 0.000000 1.366640 0.000000 2.561747 1.195107 0.000000 1.085205 2.131917 3.248434 0.000000 1.085271 2.131265 3.247325 1.873238 0.000000 5.671429 4.306572 3.114170 6.313967 6.264641 0.000000 265.1472658 1.1734508 1.1687013 -10.58864 -10.17900 -10.11495 -1.41854 -0.85096 -0.78296 -0.78288 -0.77913 -0.68163 -0.44891 -0.40170 -0.33920 -0.32057 -0.28198 -0.15512 -0.02272 0.00383 0.00464 0.00593 0.00885 0.02768 0.02801 0.03064 0.03983 0.04469 0.06262 0.07996 0.08251 0.08787 0.09687 0.10050 0.10577 0.11639 0.12373 0.13397 0.14735 0.17172 0.18497 0.21948 0.22202 0.22689 0.23273 0.25838 0.27810 0.27811 0.28946 0.34613 0.34892 0.37347 0.37575 0.40831 0.60001 0.71425 0.76217 0.77278 0.85477 0.88961 0.95433 1.00398 1.03393 1.04186 1.07198 1.09759 1.18557 1.26013 1.42063 1.44746 1.55571 1.59995 1.66759 1.71574 1.93364 1.97896 1.99368 2.01587 2.10365 2.27831 2.34218 2.39702 2.62010 2.84502 2.87906 2.90343 2.97156 3.33797 3.44915 3.60353 -17.6790 1.8117 -0.7110 17.7858 219.2802 -27.6312 -32.8237 -18.7035 6.1294 0.9267 166.3384 -80.5730 -85.7655 -18.7035 6.1294 0.9267 -2204.0180 -21.0628 0.8199 165.0232 179.9562 -52.2988 191.3284 -7.0517 0.0258 -1.5394 20282.1775 -59.8783 -47.3103 -1640.4968 441.4204 173.8628 2.7371 -15.3903 2.2547 -1129.7593 -1297.5553 -18.1421 -8.5131 -3.6022 59.9072 0 0 0 0 0 0 77.1264 AuxInfo=1/0/N:1,2,3;6/CRV:1.3,2.2,3.1;/rA:6nC3C2N2HHK/rB:s1;s2;s1;s1;s3;/rC:-3.6233,-.0422,.0155;-4.9764,.1072,-.0041;-6.1648,.2391,-.0217;-2.9849,.7902,.2927;-3.1746,-.9973,-.2373;-8.7197,.5653,-.0452;/R:/0/N:1,2,6,3/CRV:1.3,2.2,4.2 0.000000 1.361500 0.000000 2.557349 1.195849 0.000000 1.085059 2.126244 3.242667 0.000000 1.085056 2.126239 3.242965 1.873995 0.000000 5.132837 3.771413 2.575688 5.749164 5.764283 0.000000 284.6546553 1.4731635 1.4655791 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= 95 95 95 95 95 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. 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= 95 95 95 95 95 MxSgAt= 6 MxSgA2= 6. 1 -6.95544075e+00 7.12781286e-01 -2.79730009e-01 1 2 3 4 5 6 6 6 7 1 1 19 -0.000945972 0.000165716 0.000091159 -0.000232795 0.000039514 -0.000202833 -0.008121483 0.000720456 -0.000463705 -0.000120417 0.000024557 0.000029423 -0.000123405 0.000020393 0.000015668 0.009544072 -0.000970635 0.000530288 0.009544072 0.002982026 (Enter /programmes/installation/Gaussian/G16_C01/g16/l716.exe) Closed 1 1 1 -731.980943134936 -731.980947524888 -0.000004389951 -731.980947549998 -0.000000025110 -731.980947549373 0.000000000625 -731.980947555633 -0.000000006260 -731.980947555680 -0.000000000047 -731.980947555690 -0.000000000010 -731.980947555685 0.000000000005 -731.980947555686 -0.000000000001 -731.980947556 9 7.301405361360e+02 -1.954566027960e+03 3.812067926257e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 95683125 LenY= 95673468 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 /programmes/installation/Gaussian/G16_C01/g16/l716.exe) PT942.400S 2025-01-24T10:24:35.000 Mulliken charges: 1 1 2 3 4 5 6 C C N H H K -0.733920 0.212733 -0.795607 0.165386 0.164734 0.986674 -0.00000 -10.55931 -10.18463 -10.11812 -1.39356 -0.85681 -0.75959 -0.75935 -0.75451 -0.68664 -0.45313 -0.40582 -0.34928 -0.32603 -0.28732 -0.16007 -0.01800 0.00357 0.00488 0.00600 0.01015 0.02723 0.02887 0.02995 0.04145 0.04226 0.05945 0.08076 0.08268 0.09137 0.09964 0.10333 0.10907 0.11658 0.12654 0.13962 0.14670 0.17809 0.18526 0.23236 0.23358 0.23909 0.23996 0.29010 0.29361 0.29371 0.33861 0.35842 0.37855 0.38418 0.39655 0.40257 0.60275 0.71430 0.76497 0.77807 0.86100 0.89939 0.96655 1.00403 1.03922 1.04028 1.09428 1.11332 1.21686 1.25745 1.41791 1.44241 1.55008 1.59538 1.66260 1.71335 1.92764 1.97239 1.98953 2.01195 2.10483 2.28242 2.33688 2.39350 2.61813 2.84508 2.87697 2.90334 2.97868 3.33635 3.45051 3.60238 Mulliken charges: 1 1 2 3 4 5 6 C C N H H K -0.756052 0.193684 -0.739543 0.167339 0.167546 0.967025 -0.00000 -5.71200978e+00 7.07811752e-01 -5.24558700e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -14.5185 1.7991 -0.1333 14.6301 169.3786 -27.4654 -32.6518 -17.2086 1.5043 1.1748 132.9582 -63.8859 -69.0723 -17.2086 1.5043 1.1748 -1588.9994 -20.1974 1.2325 163.3227 154.0808 -13.4369 189.3007 -6.8240 0.3378 -3.8819 13525.8315 -57.7291 -45.3521 -1307.8896 111.6467 161.7670 2.2120 -11.9398 1.7184 -1091.4668 -1249.0791 -17.4704 11.8884 -3.5970 56.0373 0 -731.9809476 4.01E-9 2.818E-5 98.8511477,-47.4975969,-51.3535508,-12.794209,1.1184145,0.8734253 C01 [X(C2H2K1N1)] -5.7120098 0.7078118 -0.0524559 0.000014048 0.000021455 -0.000043101 -0.000026350 -0.000044185 0.000067022 0.000031188 0.000020649 -0.000027489 0.000004856 -0.000006698 -0.000007396 -0.000005056 -0.000000137 -0.000024906 -0.000018685 0.000008916 0.000035870 77.1264 AuxInfo=1/0/N:1,2,3;6/CRV:1.3,2.2,3.1;/rA:6nC3C2N2HHK/rB:s1;s2;s1;s1;s3;/rC:-3.6233,-.0422,.0155;-4.9764,.1072,-.0041;-6.1648,.2391,-.0217;-2.9849,.7902,.2927;-3.1746,-.9973,-.2373;-8.7197,.5653,-.0452;/R:/0/N:1,2,6,3/CRV:1.3,2.2,4.2 Gaussian 16 GINC-DICK47 JRIO COMMENT EM64L-G16RevC.01 RB3PW91 GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3PW91/GenECP Freq 0 0 0 0 0 0 77.1264 AuxInfo=1/0/N:1,2,3;6/CRV:1.3,2.2,3.1;/rA:6nC3C2N2HHK/rB:s1;s2;s1;s1;s3;/rC:-3.6233,-.0422,.0155;-4.9764,.1072,-.0041;-6.1648,.2391,-.0217;-2.9849,.7902,.2927;-3.1746,-.9973,-.2373;-8.7197,.5653,-.0452;/R:/0/N:1,2,6,3/CRV:1.3,2.2,4.2 COMMENT Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 12 12 14 1 1 39 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 38.9637079 0 0 2 1 1 3 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 22.4200000 (Enter /programmes/installation/Gaussian/G16_C01/g16/l101.exe) Structure from the checkpoint file: "CsN.chk" Berny optimization. R1 R2 R3 R4 R5 1 1 1 2 3 2 4 5 3 6 1.3615 1.0851 1.0851 1.1958 2.5757 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 2 2 4 1 1 1 4 5 5 120.2818 120.2816 119.4343 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A4 A5 A6 A7 1 2 1 2 2 3 2 3 3 6 3 6 5 5 5 5 -1 -1 -2 -2 180.0253 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.9965 180.0662 179.8252 D1 2 1 5 4 -179.451 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. 0.00102 0.00220 0.01365 0.03410 0.03537 0.09051 0.09174 0.13983 0.36619 0.36893 0.50551 1.00601 Angle between quadratic step and forces= 67.12 degrees. 1 2 3 0.00079310 0.00000107 0.00000000 0.00000154 0.00000097 0.00000097 R1 R2 R3 R4 R5 A1 A2 A3 A4 A5 A6 A7 D1 2.57286 2.05046 2.05046 2.25983 4.86734 2.09931 2.09931 2.08452 3.14203 3.15898 3.14275 3.13854 -3.13201 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00003 0.00001 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 0.00003 0.00000 -0.00000 -0.00001 0.00056 -0.00001 -0.00001 -0.00000 0.00023 0.00026 0.00192 -0.00219 0.00374 0.00003 0.00000 -0.00000 -0.00001 0.00056 -0.00002 -0.00001 -0.00001 0.00023 0.00026 0.00192 -0.00219 0.00374 2.57290 2.05047 2.05046 2.25981 4.86790 2.09930 2.09930 2.08452 3.14226 3.15925 3.14467 3.13635 -3.12827 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000016 0.001631 0.000793 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.230556e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 1 1 1 2 3 2 4 5 3 6 1.3615 1.0851 1.0851 1.1958 2.5757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 2 2 4 1 1 1 4 5 5 120.2818 120.2816 119.4343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A4 A5 A6 A7 1 2 1 2 2 3 2 3 3 6 3 6 5 5 5 5 -1 -1 -2 -2 180.0253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.9965 180.0662 179.8252 1 Grimme-D3(BJ) -0.0062772140 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 1.361500 0.000000 2.557349 1.195849 0.000000 1.085059 2.126244 3.242667 0.000000 1.085056 2.126239 3.242965 1.873995 0.000000 5.132837 3.771413 2.575688 5.749164 5.764283 0.000000 284.6546553 1.4731635 1.4655791 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. 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= 95 95 95 95 95 MxSgAt= 6 MxSgA2= 6. 1 Closed 1 1 1 -731.980947555688 -731.980947556 1 7.301405360948e+02 -1.954566028368e+03 3.812067930746e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 95683125 LenY= 95673468 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= 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= 7.4257, EpsInf= 1.9740) 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. 1908 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=31210135. 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 104857600 using IRadAn= 1. 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= 6.86D-15 4.76D-09 XBig12= 8.54D+01 5.39D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 6.86D-15 4.76D-09 XBig12= 2.68D+01 2.12D+00. 18 vectors produced by pass 2 Test12= 6.86D-15 4.76D-09 XBig12= 1.69D-01 1.06D-01. 18 vectors produced by pass 3 Test12= 6.86D-15 4.76D-09 XBig12= 1.01D-03 1.12D-02. 18 vectors produced by pass 4 Test12= 6.86D-15 4.76D-09 XBig12= 2.52D-06 5.27D-04. 14 vectors produced by pass 5 Test12= 6.86D-15 4.76D-09 XBig12= 3.27D-09 1.40D-05. 6 vectors produced by pass 6 Test12= 6.86D-15 4.76D-09 XBig12= 2.99D-12 2.84D-07. 1 vectors produced by pass 7 Test12= 6.86D-15 4.76D-09 XBig12= 3.40D-15 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 111 with 21 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 56.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.108 -6.984 32.588 0.269 -3.698 43.110 107.239 -8.190 33.973 0.650 -2.427 40.328 (Enter /programmes/installation/Gaussian/G16_C01/g16/l716.exe) PT266.900S 2025-01-24T10:24:46.000 -10.55931 -10.18463 -10.11812 -1.39356 -0.85681 -0.75959 -0.75935 -0.75451 -0.68664 -0.45313 -0.40582 -0.34928 -0.32603 -0.28732 -0.16007 -0.01800 0.00357 0.00488 0.00600 0.01015 0.02723 0.02887 0.02995 0.04145 0.04226 0.05945 0.08076 0.08268 0.09137 0.09964 0.10333 0.10907 0.11658 0.12654 0.13962 0.14670 0.17809 0.18526 0.23236 0.23358 0.23909 0.23996 0.29010 0.29361 0.29371 0.33861 0.35842 0.37855 0.38418 0.39655 0.40257 0.60275 0.71430 0.76497 0.77807 0.86100 0.89939 0.96655 1.00403 1.03922 1.04028 1.09428 1.11332 1.21686 1.25745 1.41791 1.44241 1.55008 1.59538 1.66260 1.71335 1.92764 1.97239 1.98953 2.01195 2.10483 2.28242 2.33688 2.39350 2.61813 2.84508 2.87697 2.90334 2.97868 3.33635 3.45051 3.60238 Mulliken charges: 1 1 2 3 4 5 6 C C N H H K 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