Gaussian 09 30-Jun-2022 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RPBE1PBE Gen SP #p nmr geom=checkpoint guess=read pbe1pbe gen scrf=(solvent=tetrahydrofuran,pcm) nosymm empiricaldispersion=gd3 scf=(maxcycle=1024,xqc) 0 0 0 0 0 0 0 0 0 0 54.995160999999996 AuxInfo=1/0/N:2,6,1/E:(1,2)/rA:10nPCHHHCHHHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;/rC:-.0004,.6502,-.1644;1.4311,-.5362,.0225;1.3099,-1.2056,.8805;1.5123,-1.1411,-.8869;2.3635,.0259,.137;-1.4311,-.5371,.0231;-1.5124,-1.142,-.8862;-1.3092,-1.2064,.881;-2.3639,.0245,.1381;-.0003,1.1475,1.1718; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-129471.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB chk=pme2h #p nmr geom=checkpoint guess=read pbe1pbe gen scrf=(solvent=tetrahydro 1/29=2,38=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,25=1,30=1,70=2201,72=20,74=-13,116=-2,124=31/1,2,8,3 4/5=1/1 5/5=2,7=1024,8=3,13=1,38=6,53=20/2,8 8/6=1,10=90,11=11/1 10/13=100,31=1,45=16/2 6/7=2,8=2,9=2,10=2,28=1/1 99/9=1/99 nmr Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 31 12 1 1 1 12 1 1 1 1 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 0 1 1 1 0 1 1 1 1 -12.9400000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) 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= 118 RedAO= T EigKep= 2.75D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 (5D, 7F) 2 6 3 4 5 7 8 9 10 6-31G* 1 S 11 1.00 8.6608400000e+05 1.2972400000e+05 2.9529900000e+04 8.3680600000e+03 2.7313000000e+03 9.8641800000e+02 3.8499900000e+02 1.5895000000e+02 6.8825700000e+01 3.0782700000e+01 1.3797400000e+01 2.3486300000e-05 1.8255000000e-04 9.5881800000e-04 4.0331500000e-03 1.4522900000e-02 4.5881600000e-02 1.2573000000e-01 2.8769100000e-01 4.8813200000e-01 5.0000000000e-01 2.0150000000e-01 S 5 1.00 2.3323900000e+02 7.3149400000e+01 2.7830100000e+01 5.5831000000e+00 2.5058500000e+00 -5.1878200000e-03 -3.8746500000e-02 -1.0562900000e-01 3.3137500000e-01 5.0000000000e-01 S 2 1.00 3.5320600000e+00 1.2470700000e+00 1.8014300000e-01 5.0000000000e-01 S 1 1.00 6.6588400000e-01 1.0000000000e+00 S 1 1.00 2.5197300000e-01 1.0000000000e+00 S 1 1.00 9.6640900000e-02 1.0000000000e+00 P 6 1.00 1.8341600000e+04 2.8217900000e+03 6.6887700000e+02 2.1690200000e+02 8.1412900000e+01 3.3997700000e+01 3.6930700000e-05 7.5012100000e-04 6.8630900000e-03 3.8142600000e-02 1.6398800000e-01 5.0000000000e-01 P 1 1.00 1.5230900000e+01 1.0000000000e+00 P 1 1.00 7.0599300000e+00 1.0000000000e+00 P 1 1.00 3.3147400000e+00 1.0000000000e+00 P 1 1.00 1.5350100000e+00 1.0000000000e+00 P 1 1.00 6.6784900000e-01 1.0000000000e+00 P 1 1.00 3.0040400000e-01 1.0000000000e+00 P 1 1.00 1.2861100000e-01 1.0000000000e+00 P 1 1.00 5.1180100000e-02 1.0000000000e+00 D 1 1.00 7.7100000000e+00 1.0000000000e+00 D 1 1.00 2.0300000000e+00 1.0000000000e+00 D 1 1.00 6.0000000000e-01 1.0000000000e+00 D 1 1.00 2.2000000000e-01 1.0000000000e+00 F 1 1.00 1.3400000000e+00 1.0000000000e+00 F 1 1.00 4.5000000000e-01 1.0000000000e+00 G 1 1.00 7.2000000000e-01 1.0000000000e+00 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 10 10 10 1.00e+00 60 F Grimme-D3 -0.0018763894 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 0.000000 1.868646 0.000000 2.500565 1.094930 0.000000 2.453383 1.095158 1.780067 0.000000 2.463509 1.094803 1.783113 1.770550 0.000000 1.868652 2.862214 2.948775 3.139516 3.837894 0.000000 2.453406 3.139577 3.330304 3.024717 4.175410 1.095156 0.000000 2.500570 2.948756 2.619073 3.330206 3.944729 1.094929 1.780071 0.000000 2.463487 3.837871 3.944713 4.175353 4.727372 1.094804 1.770552 1.783113 0.000000 1.425784 2.490978 2.709016 3.429875 2.813645 2.490970 3.429883 2.709029 2.813567 0.000000 15.8254222 6.8729586 5.2993085 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= 136 136 136 136 136 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 1 1 -421.536358785190 -421.565274876072 -0.028916090882 -421.565393395386 -0.000118519314 -421.565518673998 -0.000125278611 -421.565524917262 -0.000006243264 -421.565525421544 -0.000000504282 -421.565525471589 -0.000000050045 -421.565525472199 -0.000000000610 -421.565525472227 -0.000000000028 -421.565525472 9 4.205434649457e+02 -1.222772855825e+03 2.682374638770e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=34993240. IVT= 77594 IEndB= 77594 NGot= 5502926848 MDV= 5478198524 LenX= 5478198524 LenY= 5478179587 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. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Minotr: Closed shell wavefunction. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. 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= 5502926646 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R3 ints in memory in canonical form, NReq=33900504. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 5.72D-14 3.33D-08 XBig12= 2.48D+00 8.45D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 5.72D-14 3.33D-08 XBig12= 3.79D-03 3.06D-02. 3 vectors produced by pass 2 Test12= 5.72D-14 3.33D-08 XBig12= 1.47D-05 1.15D-03. 3 vectors produced by pass 3 Test12= 5.72D-14 3.33D-08 XBig12= 2.40D-08 4.79D-05. 3 vectors produced by pass 4 Test12= 5.72D-14 3.33D-08 XBig12= 4.54D-11 2.15D-06. 3 vectors produced by pass 5 Test12= 5.72D-14 3.33D-08 XBig12= 1.12D-13 1.38D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 P Isotropic = 412.1227 Anisotropy = 63.8952 XX= 416.3813 YX= -0.0103 ZX= -0.0168 XY= -0.0051 YY= 453.1456 ZY= 22.9489 XZ= -0.0087 YZ= 0.5722 ZZ= 366.8411 Eigenvalues: 365.2672 416.3813 454.7194 2 C Isotropic = 185.4354 Anisotropy = 15.7760 XX= 193.8172 YX= 1.2645 ZX= 5.1344 XY= -5.6371 YY= 188.0707 ZY= -3.7054 XZ= 3.5920 YZ= -4.2396 ZZ= 174.4184 Eigenvalues: 172.6985 187.6550 195.9527 3 H Isotropic = 30.7381 Anisotropy = 9.0186 XX= 29.2020 YX= -2.5277 ZX= 0.8462 XY= -1.5772 YY= 31.1998 ZY= -5.2505 XZ= 0.3511 YZ= -4.3066 ZZ= 31.8124 Eigenvalues: 26.2631 29.2007 36.7504 4 H Isotropic = 31.2051 Anisotropy = 8.6607 XX= 29.8850 YX= -2.0186 ZX= -1.5127 XY= -2.3223 YY= 31.1337 ZY= 4.3091 XZ= -1.8907 YZ= 3.7249 ZZ= 32.5967 Eigenvalues: 27.5550 29.0814 36.9790 5 H Isotropic = 31.0566 Anisotropy = 10.7186 XX= 37.3968 YX= 2.8498 ZX= 1.0539 XY= 2.1843 YY= 28.9277 ZY= 0.1847 XZ= 1.2178 YZ= 0.1363 ZZ= 26.8454 Eigenvalues: 26.7175 28.2500 38.2024 6 C Isotropic = 185.4352 Anisotropy = 15.7764 XX= 193.8103 YX= -1.2623 ZX= -5.1409 XY= 5.6395 YY= 188.0722 ZY= -3.7116 XZ= -3.5985 YZ= -4.2407 ZZ= 174.4233 Eigenvalues: 172.6993 187.6536 195.9529 7 H Isotropic = 31.2051 Anisotropy = 8.6609 XX= 29.8839 YX= 2.0197 ZX= 1.5116 XY= 2.3237 YY= 31.1359 ZY= 4.3087 XZ= 1.8899 YZ= 3.7250 ZZ= 32.5956 Eigenvalues: 27.5551 29.0812 36.9791 8 H Isotropic = 30.7381 Anisotropy = 9.0185 XX= 29.1990 YX= 2.5244 ZX= -0.8417 XY= 1.5736 YY= 31.2026 ZY= -5.2517 XZ= -0.3471 YZ= -4.3080 ZZ= 31.8127 Eigenvalues: 26.2631 29.2007 36.7504 9 H Isotropic = 31.0566 Anisotropy = 10.7186 XX= 37.3987 YX= -2.8445 ZX= -1.0593 XY= -2.1790 YY= 28.9247 ZY= 0.1853 XZ= -1.2231 YZ= 0.1372 ZZ= 26.8465 Eigenvalues: 26.7175 28.2500 38.2024 10 H Isotropic = 27.9865 Anisotropy = 7.8493 XX= 26.9347 YX= 0.0008 ZX= -0.0009 XY= 0.0009 YY= 27.2440 ZY= 4.7645 XZ= -0.0007 YZ= 4.3010 ZZ= 29.7809 Eigenvalues: 23.8056 26.9347 33.2194 End of Minotr F.D. properties file 721 does not exist. PT211.300S 2022-06-30T16:34:15.000 -4.72798 -4.72384 -0.76010 -0.70598 -0.57027 -0.44173 -0.43402 -0.41152 -0.40691 -0.34828 -0.34077 -0.24715 0.03206 0.04794 0.07422 0.08868 0.12444 0.13056 0.14312 0.17354 0.18050 0.20502 0.21087 0.25088 0.30499 0.35073 0.35450 0.40018 0.41386 0.45467 0.53442 0.55135 0.58118 0.59208 0.65558 0.66650 0.69416 0.73459 0.83204 0.88172 0.89061 0.92019 0.93241 0.97779 1.00685 1.04318 1.20654 1.21131 1.22434 1.23687 1.26114 1.28365 1.29943 1.33640 1.35443 1.39248 1.45900 1.62058 1.65163 1.74222 1.84530 1.97345 1.99121 2.00461 2.01423 2.02794 2.08229 2.18150 2.25499 2.28377 2.28650 2.35493 2.41151 2.51207 3.11197 3.13067 3.15984 3.26673 3.28834 3.30597 3.41439 3.45203 3.58669 4.27835 4.28171 4.32088 4.43519 4.52038 4.72809 4.78147 4.82126 4.86421 4.98533 5.03326 5.06953 5.60419 5.64220 5.66033 14.28751 15.48388 15.51933 15.51972 17.54234 17.54817 17.56952 17.63253 17.68437 40.93339 40.95139 40.96277 123.60189 123.61731 123.62987 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 P C H H H C H H H H -0.049594 -0.652638 0.201413 0.205020 0.213348 -0.652636 0.205021 0.201412 0.213347 0.115307 0.00000 0.0007 -1.6005 0.8669 1.8202 -26.0696 -29.6674 -28.7467 0.0019 -0.0014 1.9008 2.0916 -1.5062 -0.5854 0.0019 -0.0014 1.9008 0.0165 -5.6899 3.9116 0.0094 1.0347 0.9969 0.0077 -4.1589 3.5275 -0.0024 -235.1899 -125.8349 -60.4294 -0.0149 0.0152 -0.0152 6.4911 0.0183 5.5048 -61.3435 -51.0631 -29.4916 2.4105 0.0058 -0.0056 GINC-KIMIK6010 EGARCIA 2022-06-30T00:00:00.000 0 nmr 0 1 Version=EM64L-G09RevD.01 HF=-421.5655255 RMSD=9.687e-09 Dipole=0.0002716,-0.6296702,0.3410812 Quadrupole=1.5550517,-1.1198081,-0.4352436,0.0013763,-0.001018,1.4132053 PG=C01 [X(C2H7P1)] 0 -0.0004453367 0.6502126724 -0.1644051136 0 1.43106485 -0.5362474003 0.0224873757 0 1.3099007341 -1.205592034 0.8804897134 0 1.5122678656 -1.1411120472 -0.8868612556 0 2.3635110574 0.0259148988 0.1369935868 0 -1.4311487181 -0.5371304193 0.0231214974 0 -1.5124484766 -1.1420060421 -0.8862091097 0 -1.3091719905 -1.2064307781 0.8810429696 0 -2.363860291 0.0244939373 0.1381109349 0 -0.0003135343 1.1475385823 1.171831391