Gaussian 09 26-Jul-2022 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RPBE1PBE Gen SP #pnmr pbe1pbe gen scrf=(solvent=tetrahydrofuran,pcm) nosymm empiricaldispersion=gd3 scf=(maxcycle=1024,xqc) 306.723288 -1 1 AuxInfo=1/0/N:5;1;2;3;4;6;7;8;9/rA:9nP1P1P1P1CoP1P1P1P1/rB:;;;s1s2s3s4;s5;s5;s5;s5;/rC:1.7366,1.1868,-1.0025;1.7367,-1.003,-1.1864;1.7336,1.0031,1.1871;1.734,-1.1867,1.0035;-.0001,-.0001,-.0017;-1.7353,-1.5502,-.1093;-1.7333,-.1096,1.5503;-1.7371,.1098,-1.5497;-1.735,1.5501,.1101;/R:/0/N:5,1,2,3,4,6,7,8,9/E:(2,3,4,5,6,7,8,9)/CRV:1.8,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-185886.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB #p nmr pbe1pbe gen scrf=(solvent=tetrahydrofuran,pcm) nosymm empirical 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,25=1,30=1,70=2201,72=20,74=-13,124=31/1,2,8,3 4//1 5/5=2,7=1024,8=3,13=1,38=5,53=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 opt freq 1 2 3 4 5 6 7 8 9 31 31 31 31 59 31 31 31 31 30.9737634 30.9737634 30.9737634 30.9737634 58.9331978 30.9737634 30.9737634 30.9737634 30.9737634 1 1 1 1 7 1 1 1 1 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) 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= 653 RedAO= T EigKep= 1.38D-04 NBF= 653 NBsUse= 653 1.00D-06 EigRej= -1.00D+00 NBFU= 653 (5D, 7F) 1 2 3 4 6 7 8 9 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 5 def2TZVP 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 9 9 9 1.00e+00 60 F Grimme-D3 -0.0066417996 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 0 0 0 0 0 0 0 0 0 306.723288 AuxInfo=1/0/N:5;1;2;3;4;6;7;8;9/rA:9nP1P1P1P1CoP1P1P1P1/rB:;;;s1s2s3s4;s5;s5;s5;s5;/rC:1.7366,1.1868,-1.0025;1.7367,-1.003,-1.1864;1.7336,1.0031,1.1871;1.734,-1.1868,1.0035;-.0001,-.0001,-.0017;-1.7353,-1.5502,-.1093;-1.7333,-.1096,1.5503;-1.7371,.1098,-1.5497;-1.735,1.5501,.1101;/R:/0/N:5,1,2,3,4,6,7,8,9/E:(2,3,4,5,6,7,8,9)/CRV:1.8,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1 0.000000 2.197472 0.000000 2.197311 3.107732 0.000000 3.107679 2.197615 2.197521 0.000000 2.329447 2.329315 2.329229 2.329325 0.000000 4.510326 3.676187 4.498128 3.661500 2.329250 0.000000 4.498645 4.508749 3.659142 3.671740 2.329140 2.197666 0.000000 3.677762 3.665754 4.509283 4.499854 2.329275 2.197843 3.107751 0.000000 3.663558 4.500185 3.672889 4.508056 2.329265 3.108089 2.197497 2.197520 0.000000 0.8446634 0.4835157 0.4834983 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= 780 780 780 780 780 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -4112.11985664864 -4111.77514774817 0.344708900468 -4111.90469429491 -0.129546546740 -4112.68367467436 -0.778980379449 -4112.79255542721 -0.108880752856 -4112.84115839674 -0.048602969528 -4112.85592423148 -0.014765834740 -4112.85616929229 -0.000245060807 -4112.85619098241 -0.000021690121 -4112.85620124907 -0.000010266662 -4112.85620153870 -0.000000289626 -4112.85620159189 -0.000000053189 -4112.85620159266 -0.000000000772 -4112.85620159394 -0.000000001277 -4112.85620159406 -0.000000000122 -4112.85620159 15 4.106631483835e+03 -1.340575137892e+04 3.392380681336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1901888 IEndB= 1901888 NGot= 5502926848 MDV= 5501663333 LenX= 5501663333 LenY= 5501041601 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. Fock matrices will be formed incrementally for 20 cycles. 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= 5502926119 using IRadAn= 2. Generate precomputed XC quadrature information. 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= 1.43D-12 3.33D-08 XBig12= 4.75D+01 3.03D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.43D-12 3.33D-08 XBig12= 2.62D-01 1.96D-01. 3 vectors produced by pass 2 Test12= 1.43D-12 3.33D-08 XBig12= 1.11D-02 5.15D-02. 3 vectors produced by pass 3 Test12= 1.43D-12 3.33D-08 XBig12= 1.47D-04 2.19D-03. 3 vectors produced by pass 4 Test12= 1.43D-12 3.33D-08 XBig12= 1.81D-06 5.33D-04. 3 vectors produced by pass 5 Test12= 1.43D-12 3.33D-08 XBig12= 7.75D-08 1.07D-04. 3 vectors produced by pass 6 Test12= 1.43D-12 3.33D-08 XBig12= 4.32D-10 4.52D-06. 3 vectors produced by pass 7 Test12= 1.43D-12 3.33D-08 XBig12= 1.73D-12 2.92D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 24 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 P Isotropic = 95.1057 Anisotropy = 317.7558 XX= 301.1116 YX= -29.9387 ZX= 26.8107 XY= -36.9302 YY= -11.1910 ZY= 20.7446 XZ= 31.1952 YZ= 20.9673 ZZ= -4.6034 Eigenvalues: -34.8426 13.2169 306.9429 2 P Isotropic = 94.9360 Anisotropy = 317.9338 XX= 301.1126 YX= 26.0862 ZX= 30.0243 XY= 30.6014 YY= -5.0703 ZY= -21.1973 XZ= 37.4881 YZ= -20.6432 ZZ= -11.2344 Eigenvalues: -35.0766 12.9926 306.8918 3 P Isotropic = 95.7185 Anisotropy = 317.2003 XX= 301.4985 YX= -26.5212 ZX= -29.6661 XY= -30.7658 YY= -3.8235 ZY= -21.6385 XZ= -36.4021 YZ= -21.4583 ZZ= -10.5195 Eigenvalues: -34.6651 14.6352 307.1853 4 P Isotropic = 95.6701 Anisotropy = 317.0986 XX= 301.3130 YX= 30.4370 ZX= -26.2302 XY= 37.0115 YY= -10.1882 ZY= 21.2834 XZ= -30.2184 YZ= 21.8298 ZZ= -4.1145 Eigenvalues: -34.6750 14.6161 307.0692 5 Co Isotropic = -1358.5641 Anisotropy = 2457.5943 XX= 279.8321 YX= -0.0220 ZX= 0.1912 XY= -0.2345 YY= -2177.5640 ZY= -0.6453 XZ= 0.1856 YZ= -0.7794 ZZ= -2177.9605 Eigenvalues: -2178.5016 -2177.0229 279.8321 6 P Isotropic = 95.2255 Anisotropy = 317.6745 XX= 301.3068 YX= -39.7910 ZX= -4.0871 XY= -47.5143 YY= -29.5497 ZY= -3.1907 XZ= -3.5918 YZ= -3.3688 ZZ= 13.9194 Eigenvalues: -35.4965 14.1645 307.0085 7 P Isotropic = 95.6316 Anisotropy = 316.6649 XX= 301.0491 YX= -3.7679 ZX= 40.0982 XY= -3.0020 YY= 14.8399 ZY= 3.5875 XZ= 47.1071 YZ= 3.2015 ZZ= -28.9941 Eigenvalues: -34.9478 15.1012 306.7416 8 P Isotropic = 94.6317 Anisotropy = 317.6241 XX= 300.5775 YX= 3.5917 ZX= -40.0691 XY= 3.0924 YY= 12.6929 ZY= 3.5741 XZ= -48.0002 YZ= 3.2678 ZZ= -29.3752 Eigenvalues: -35.4551 12.9691 306.3811 9 P Isotropic = 95.3713 Anisotropy = 317.6466 XX= 301.4479 YX= 39.8468 ZX= 3.1622 XY= 47.4970 YY= -29.3078 ZY= -3.3994 XZ= 2.5232 YZ= -3.9978 ZZ= 13.9740 Eigenvalues: -35.3072 14.2855 307.1357 End of Minotr F.D. properties file 721 does not exist. PT19763.400S 2022-07-26T11:18:39.000 -77.19194 -77.19192 -77.19191 -77.19191 -32.94350 -28.55784 -28.54777 -28.54777 -6.58906 -6.58905 -6.58897 -6.58897 -6.58896 -6.58895 -6.58887 -6.58886 -4.72439 -4.72437 -4.72418 -4.72418 -4.72417 -4.72416 -4.72395 -4.72393 -4.72385 -4.72384 -4.72381 -4.72381 -4.72380 -4.72378 -4.72377 -4.72375 -4.72190 -4.72189 -4.72167 -4.72167 -4.72166 -4.72165 -4.72147 -4.72146 -3.74974 -2.43019 -2.40734 -2.40733 -0.72988 -0.70862 -0.57773 -0.57771 -0.57089 -0.57087 -0.41180 -0.41111 -0.35725 -0.35545 -0.34228 -0.34165 -0.31363 -0.28101 -0.28100 -0.26608 -0.23986 -0.23966 -0.23643 -0.23321 -0.23320 -0.21937 -0.21935 -0.20631 -0.20630 -0.05680 -0.05678 -0.02742 -0.02672 -0.02403 -0.02402 -0.00279 -0.00278 0.03978 0.05986 0.06367 0.06396 0.06755 0.07122 0.08913 0.09246 0.09247 0.09897 0.09919 0.10342 0.11025 0.11337 0.11337 0.12315 0.12316 0.15033 0.15033 0.16137 0.16290 0.17563 0.17564 0.17628 0.17925 0.18093 0.18110 0.19388 0.19389 0.21276 0.21507 0.22610 0.23630 0.23635 0.24443 0.24574 0.24575 0.25500 0.25502 0.30803 0.30804 0.31791 0.32374 0.32381 0.35089 0.40707 0.40709 0.40773 0.40774 0.41213 0.42207 0.42208 0.42895 0.43176 0.43626 0.43629 0.45365 0.46253 0.46254 0.47455 0.47456 0.48476 0.48477 0.51341 0.53386 0.53391 0.53697 0.57025 0.57026 0.57596 0.58229 0.58231 0.58762 0.58764 0.59283 0.59291 0.59507 0.59545 0.60515 0.63834 0.64386 0.64750 0.64752 0.65928 0.66120 0.66741 0.70520 0.73621 0.74300 0.74302 0.74698 0.74699 0.75027 0.75077 0.78149 0.78150 0.79548 0.79549 0.82842 0.83059 0.83341 0.85802 0.85803 0.85925 0.85927 0.89301 0.89384 0.89846 0.90038 0.97332 0.98779 1.00441 1.00769 1.05606 1.12348 1.12851 1.12869 1.15369 1.15371 1.16614 1.16617 1.20905 1.24203 1.24203 1.24972 1.24973 1.25622 1.25728 1.26489 1.27975 1.27976 1.29748 1.29751 1.30659 1.30911 1.32682 1.33329 1.34177 1.34182 1.34515 1.34699 1.34700 1.35292 1.36973 1.36977 1.37036 1.37040 1.38565 1.40865 1.40869 1.41144 1.41911 1.42619 1.42631 1.45686 1.45688 1.47423 1.47945 1.50183 1.50187 1.52038 1.52148 1.52152 1.52610 1.52684 1.52882 1.58615 1.58618 1.61631 1.61634 1.65474 1.66316 1.66385 1.69014 1.71041 1.71042 1.72073 1.73773 1.73801 1.75727 1.75728 1.78269 1.80197 1.83852 1.84054 1.84089 1.86625 1.86626 1.86681 1.86681 1.89039 1.89041 1.89242 1.91697 1.91698 1.92106 1.92784 1.92880 1.93872 1.93967 1.95059 1.95063 1.95407 1.95408 1.96288 2.00413 2.01104 2.01109 2.01889 2.01892 2.02749 2.02942 2.03824 2.03828 2.04778 2.04782 2.05040 2.05455 2.06494 2.09274 2.09478 2.11413 2.11416 2.13115 2.22401 2.22415 2.23309 2.23673 2.24646 2.31937 2.33408 2.43209 2.43244 2.45006 2.45009 2.59382 2.59385 2.68190 2.76129 2.76133 2.76258 2.79590 2.79596 2.84278 2.84285 2.84986 2.86109 2.86315 2.86745 2.86770 2.93252 2.98588 2.99555 3.00527 3.00529 3.01116 3.01117 3.03048 3.03173 3.03179 3.04232 3.04237 3.04269 3.04459 3.06060 3.06299 3.08743 3.08765 3.09884 3.12030 3.12034 3.14924 3.14924 3.16758 3.16764 3.20152 3.24719 3.25620 3.25626 3.30535 3.30537 3.30613 3.30616 3.39119 3.39127 3.39989 3.39994 3.43676 3.44637 3.44993 3.45005 3.49112 3.49189 3.50267 3.52249 3.52901 3.52922 3.56220 3.56223 3.56406 3.56406 3.61485 3.61488 3.61603 3.61607 3.72979 3.72985 3.73794 3.74198 3.74556 3.74564 3.75006 3.81985 3.82003 3.98657 3.98820 4.10065 4.10806 4.11914 4.16848 4.17369 4.26269 4.28693 4.29709 4.29712 4.30170 4.30172 4.32229 4.32231 4.36836 4.38103 4.38106 4.39041 4.39042 4.41451 4.43913 4.43915 4.44086 4.45211 4.45213 4.45985 4.46009 4.46368 4.47994 4.48009 4.53505 4.53507 4.54756 4.59261 4.59301 4.61422 4.61424 4.67928 4.69172 4.72465 4.72477 4.75221 4.75224 4.75655 4.78046 4.78049 4.79047 4.79171 4.80495 4.80497 4.81626 4.81636 4.81873 4.82680 4.84027 4.85774 4.85776 4.87468 4.87472 4.92732 4.92733 4.93764 4.93791 4.93884 4.97304 4.98809 4.98822 4.98984 4.98985 5.02412 5.02417 5.03397 5.06401 5.06404 5.07327 5.15847 5.15953 5.17133 5.17133 5.19134 5.20262 5.20268 5.20431 5.25514 5.25516 5.28889 5.28955 5.29213 5.37638 5.38727 5.39331 5.39335 5.39923 5.40269 5.44006 5.44010 5.44321 5.44669 5.45777 5.45780 5.47067 5.53648 5.53651 5.60610 5.60619 5.68529 5.68937 5.68939 5.75401 5.75544 5.76934 5.77973 5.78106 5.78974 5.78977 5.84661 5.84662 5.86666 5.86799 5.90271 5.90277 5.91544 5.91551 5.91632 5.93769 6.01351 6.01375 6.02604 6.06222 6.06225 6.09720 6.09873 6.10273 6.10277 6.11732 6.20572 14.98882 15.00513 15.29168 15.29176 15.44415 15.44420 15.52165 15.53107 15.53197 15.56650 15.56652 15.58988 15.59085 15.59090 15.60970 15.60973 15.63244 15.63337 15.65256 15.65259 15.67303 15.67307 15.68570 15.71584 16.13236 16.13245 16.18147 16.38021 16.59832 16.59837 17.52999 17.53157 17.54355 17.56225 17.57594 17.57595 17.57925 17.58500 17.58501 17.59765 17.59767 17.60580 17.60594 17.63242 17.64598 17.64598 17.66407 17.67156 17.67325 17.67591 17.67591 17.72690 17.72723 17.72746 17.73395 17.73399 17.79613 17.79860 17.79868 17.80881 17.80882 17.81490 17.81491 17.88568 18.02576 18.02746 18.11564 18.11578 18.19486 18.19500 19.50644 19.50921 40.96180 40.98867 40.98867 41.00922 41.01912 41.02000 41.03030 41.03032 41.04867 41.04964 41.06908 41.06910 41.07170 41.07171 41.10432 41.10434 41.10948 41.11224 41.13475 41.14009 41.14568 41.14572 41.19204 41.19334 123.62764 123.65269 123.65270 123.67103 123.68166 123.68271 123.68940 123.68943 123.71222 123.71297 123.72391 123.72393 123.72759 123.72760 123.76072 123.76074 123.76477 123.76689 123.79061 123.79205 123.79508 123.79511 123.82506 123.82615 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 P P P P Co P P P P -0.091619 -0.091731 -0.090785 -0.090909 -0.268676 -0.091654 -0.091001 -0.092193 -0.091434 -1.00000 0.0017 0.0004 0.0075 0.0077 -138.4948 -134.8637 -134.8669 0.0000 -0.0002 0.0006 -2.4197 1.2114 1.2083 0.0000 -0.0002 0.0006 0.0108 -0.0028 -0.0287 -0.0015 0.0065 0.0678 0.0037 -0.0014 -0.0097 0.0006 -2219.8906 -1065.9560 -1065.8857 -0.0006 -0.0051 -0.0241 0.9574 -0.0660 -0.9505 -565.6614 -565.6585 -354.8966 0.0003 0.0667 0.0244 GINC-KIMIK6008 EGARCIA 2022-07-26T00:00:00.000 0 opt freq -1 1 Version=EM64L-G09RevD.01 HF=-4112.8562016 RMSD=4.842e-09 Dipole=0.000687,0.000146,0.0029317 Quadrupole=-1.7989741,0.9006564,0.8983177,0.0000031,-0.0001256,0.00047 PG=C01 [X(Co1P8)] 0 1.73658926 1.18676111 -1.00252658 0 1.73667941 -1.00300178 -1.18642968 0 1.73358517 1.00308476 1.18709194 0 1.73402807 -1.18675297 1.00348816 0 -0.00009206 -0.00010587 -0.00172267 0 -1.73529801 -1.55023441 -0.10927581 0 -1.73330179 -0.10960209 1.55033618 0 -1.73714079 0.10983067 -1.54965563 0 -1.7349756 1.55010528 0.11007223