Gaussian 09 30-Jun-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:6;1;2;3;4;5;7;8;9/rA:9nP1P0P1P1P0CoP1P1P1/rB:;;;;s1s3s4;s6;s6;s6;/rC:1.3202,1.7789,.3866;1.3519,.9281,-1.588;1.3272,-1.6683,.735;1.3452,-1.2217,-1.3667;1.3583,.1864,1.8383;-.1924,-.0012,-.0017;-2.1173,-.2167,-1.2363;-2.1189,-.9634,.8042;-2.1201,1.1789,.43;/R:/0/N:6,1,3,4,7,8,9;2;5/E:(2,3,4,5,6,7);;/CRV:1.6,2.1,3.1,4.1,5.1,6.1,7.1;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-130063.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 31 59 31 31 31 30.9737634 30.9737634 30.9737634 30.9737634 30.9737634 58.9331978 30.9737634 30.9737634 30.9737634 1 1 1 1 1 7 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= 2.08D-04 NBF= 653 NBsUse= 653 1.00D-06 EigRej= -1.00D+00 NBFU= 653 (5D, 7F) 1 2 3 4 5 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 6 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 -0.0074590811 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:6;1;2;3;4;5;7;8;9/rA:9nP1P0P1P1P0CoP1P1P1/rB:;;;;s1s3s4;s6;s6;s6;/rC:1.3202,1.7789,.3866;1.3519,.9281,-1.588;1.3271,-1.6683,.735;1.3452,-1.2217,-1.3667;1.3583,.1864,1.8383;-.1924,-.0012,-.0017;-2.1173,-.2167,-1.2363;-2.1189,-.9634,.8042;-2.1201,1.1789,.43;/R:/0/N:6,1,3,4,7,8,9;2;5/E:(2,3,4,5,6,7);;/CRV:1.6,2.1,3.1,4.1,5.1,6.1,7.1;; 0.000000 2.150320 0.000000 3.464678 3.484007 0.000000 3.475361 2.161220 2.148702 0.000000 2.155193 3.505679 2.158182 3.500676 0.000000 2.367933 2.401010 2.372929 2.391037 2.413557 0.000000 4.293326 3.670138 4.225820 3.607778 4.657866 2.297007 0.000000 4.418330 4.620303 3.518082 4.096292 3.805553 2.299322 2.172873 0.000000 3.492500 4.023714 4.481424 4.582532 3.881756 2.301140 2.173566 2.174752 0.000000 0.7581985 0.4910774 0.4893433 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= 780 780 780 780 783 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -4112.03210499667 -4111.82311200054 0.208992996135 -4112.57972879334 -0.756616792803 -4112.85109865097 -0.271369857632 -4112.85315881168 -0.002060160714 -4112.86513782320 -0.011979011511 -4112.86685264945 -0.001714826252 -4112.86743136878 -0.000578719328 -4112.86756199875 -0.000130629973 -4112.86757518638 -0.000013187633 -4112.86757655858 -0.000001372198 -4112.86757661866 -0.000000060081 -4112.86757670365 -0.000000084992 -4112.86757673451 -0.000000030859 -4112.86757673520 -0.000000000688 -4112.86757673606 -0.000000000859 -4112.86757673650 -0.000000000438 -4112.86757673642 0.000000000082 -4112.86757674 18 4.106679059884e+03 -1.337872002196e+04 3.378894360195e+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= 3.05D+01 1.91D+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= 2.73D-01 2.91D-01. 3 vectors produced by pass 2 Test12= 1.43D-12 3.33D-08 XBig12= 1.13D-02 4.88D-02. 3 vectors produced by pass 3 Test12= 1.43D-12 3.33D-08 XBig12= 1.38D-04 4.27D-03. 3 vectors produced by pass 4 Test12= 1.43D-12 3.33D-08 XBig12= 2.67D-06 4.88D-04. 3 vectors produced by pass 5 Test12= 1.43D-12 3.33D-08 XBig12= 8.62D-08 8.13D-05. 3 vectors produced by pass 6 Test12= 1.43D-12 3.33D-08 XBig12= 1.02D-09 1.04D-05. 3 vectors produced by pass 7 Test12= 1.43D-12 3.33D-08 XBig12= 1.89D-11 1.48D-06. 3 vectors produced by pass 8 Test12= 1.43D-12 3.33D-08 XBig12= 1.88D-13 1.86D-07. InvSVY: IOpt=1 It= 1 EMax= 1.05D-16 Solved reduced A of dimension 27 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 P Isotropic = -31.5481 Anisotropy = 311.9503 XX= 83.6511 YX= -254.7856 ZX= -61.1344 XY= -66.2965 YY= -108.3000 ZY= -23.8147 XZ= -10.5035 YZ= -20.0904 ZZ= -69.9953 Eigenvalues: -209.1564 -61.9066 176.4188 2 P Isotropic = -12.6508 Anisotropy = 347.1904 XX= 78.3251 YX= -159.8429 ZX= 289.4137 XY= -51.2087 YY= -18.9605 ZY= 19.5772 XZ= 69.7451 YZ= 15.9253 ZZ= -97.3170 Eigenvalues: -234.5015 -22.2604 218.8094 3 P Isotropic = -29.1353 Anisotropy = 318.6127 XX= 81.6888 YX= 246.5708 ZX= -120.0957 XY= 68.5855 YY= -86.7537 ZY= 39.4318 XZ= -21.9461 YZ= 32.2213 ZZ= -82.3409 Eigenvalues: -216.1894 -54.4896 183.2732 4 P Isotropic = -18.8808 Anisotropy = 338.5043 XX= 79.4619 YX= 198.9189 ZX= 238.9073 XY= 62.8184 YY= -34.8736 ZY= -31.7240 XZ= 54.2272 YZ= -25.2127 ZZ= -101.2306 Eigenvalues: -229.5839 -33.8472 206.7888 5 P Isotropic = -3.6834 Anisotropy = 355.7272 XX= 78.1002 YX= -33.8062 ZX= -352.3405 XY= -11.2690 YY= -4.8061 ZY= -1.9418 XZ= -89.3697 YZ= -1.8377 ZZ= -84.3444 Eigenvalues: -239.3312 -5.1872 233.4680 6 Co Isotropic = -2037.3723 Anisotropy = 820.7164 XX= -1494.2170 YX= 14.8581 ZX= 24.6983 XY= 35.5156 YY= -2668.0904 ZY= -4.3330 XZ= 55.0832 YZ= -2.2074 ZZ= -1949.8095 Eigenvalues: -2668.6543 -1953.2346 -1490.2280 7 P Isotropic = 550.1285 Anisotropy = 512.5870 XX= 888.4753 YX= 0.5554 ZX= -14.6079 XY= -11.1344 YY= 474.4900 ZY= -33.6981 XZ= -75.5069 YZ= -32.5635 ZZ= 287.4203 Eigenvalues: 278.3620 480.1703 891.8532 8 P Isotropic = 547.1128 Anisotropy = 531.7327 XX= 898.5845 YX= -6.9079 ZX= 16.1419 XY= -50.7827 YY= 354.3085 ZY= 102.4059 XZ= 48.8206 YZ= 97.4776 ZZ= 388.4454 Eigenvalues: 267.0605 472.6766 901.6013 9 P Isotropic = 545.5121 Anisotropy = 542.3813 XX= 904.3302 YX= 13.9495 ZX= 10.5750 XY= 62.0433 YY= 287.8198 ZY= -68.3599 XZ= 25.8541 YZ= -64.8970 ZZ= 444.3862 Eigenvalues: 260.5703 468.8663 907.0996 End of Minotr F.D. properties file 721 does not exist. PT21264.900S 2022-06-30T16:57:44.000 -77.19832 -77.18521 -77.18514 -77.18512 -32.92399 -28.53225 -28.53188 -28.53153 -6.59959 -6.59908 -6.59759 -6.59680 -6.59594 -6.58247 -6.58233 -6.58229 -4.73495 -4.73474 -4.73446 -4.73418 -4.73301 -4.73256 -4.73221 -4.73184 -4.73170 -4.73145 -4.73124 -4.73076 -4.72994 -4.72916 -4.72835 -4.71739 -4.71716 -4.71712 -4.71666 -4.71660 -4.71640 -4.71620 -4.71586 -4.71584 -3.73240 -2.40295 -2.39603 -2.39533 -0.72896 -0.71033 -0.63273 -0.63114 -0.49322 -0.49286 -0.47247 -0.47245 -0.35750 -0.34779 -0.31145 -0.29174 -0.29173 -0.28622 -0.28515 -0.26980 -0.26321 -0.26317 -0.24089 -0.23884 -0.22259 -0.22234 -0.21502 -0.19848 -0.19726 -0.04831 -0.04807 -0.04088 -0.04052 0.00125 0.00198 0.01289 0.02449 0.02563 0.02917 0.03023 0.03558 0.06170 0.07018 0.08422 0.08462 0.09333 0.11038 0.11628 0.11653 0.12110 0.12171 0.12345 0.12558 0.14296 0.14331 0.14396 0.15452 0.15559 0.16706 0.16873 0.16911 0.17841 0.17888 0.18163 0.18581 0.19484 0.20802 0.20900 0.21428 0.21807 0.23640 0.23807 0.25306 0.26354 0.28045 0.28356 0.29431 0.29795 0.32082 0.34280 0.34338 0.34751 0.37586 0.38081 0.39319 0.39373 0.40615 0.41085 0.41292 0.42042 0.42695 0.45031 0.45174 0.45808 0.46163 0.47422 0.48029 0.48411 0.49063 0.50416 0.50921 0.51164 0.51204 0.52909 0.55337 0.55373 0.56546 0.57076 0.57414 0.58568 0.59156 0.59397 0.59898 0.61127 0.61296 0.61497 0.62611 0.64048 0.66356 0.67089 0.67753 0.68775 0.69023 0.69471 0.70212 0.70280 0.72153 0.72573 0.73118 0.74489 0.76102 0.76985 0.77419 0.77979 0.79293 0.79724 0.80240 0.81622 0.81938 0.83350 0.85169 0.85354 0.87073 0.88515 0.94475 0.95400 0.97071 1.04632 1.05294 1.05932 1.09617 1.12794 1.12889 1.14164 1.14388 1.15550 1.17842 1.18493 1.19029 1.20137 1.21276 1.21764 1.22567 1.23596 1.23961 1.26608 1.27559 1.27946 1.28511 1.29336 1.29728 1.30123 1.31273 1.31502 1.31799 1.32599 1.33208 1.33587 1.33913 1.34802 1.35655 1.35926 1.36103 1.36980 1.37073 1.38327 1.39112 1.40675 1.40912 1.44055 1.44723 1.45300 1.46754 1.47349 1.47576 1.47842 1.49114 1.49779 1.50762 1.51446 1.52556 1.54719 1.57598 1.58190 1.59624 1.60812 1.61184 1.61949 1.68203 1.68637 1.69649 1.69950 1.70820 1.74539 1.74951 1.75313 1.76760 1.77544 1.80991 1.81166 1.81733 1.81871 1.84242 1.84985 1.86329 1.86811 1.87098 1.88047 1.88107 1.89072 1.89411 1.90477 1.90777 1.91207 1.91809 1.92553 1.92986 1.93955 1.94956 1.95233 1.96386 1.96479 1.96770 1.98473 2.00078 2.00302 2.00556 2.00740 2.01542 2.01992 2.02121 2.03620 2.03807 2.06646 2.07052 2.09380 2.10294 2.10824 2.13265 2.15155 2.16834 2.18575 2.19446 2.26010 2.27103 2.27232 2.28100 2.28737 2.30471 2.41028 2.42797 2.44708 2.58944 2.69190 2.69880 2.74862 2.76858 2.78965 2.79309 2.81355 2.83579 2.84252 2.84272 2.89268 2.91457 2.91579 2.92655 2.93413 2.94348 2.95089 2.95332 2.98311 2.98472 3.00397 3.00570 3.01749 3.02372 3.02740 3.04890 3.05423 3.05620 3.08910 3.09048 3.09925 3.10821 3.10900 3.12029 3.14248 3.14920 3.17676 3.18076 3.19432 3.19507 3.24030 3.24933 3.25204 3.25989 3.29189 3.29295 3.32597 3.32734 3.33694 3.33985 3.36688 3.36765 3.40662 3.42864 3.44366 3.47505 3.47842 3.50010 3.52264 3.52700 3.52872 3.59981 3.60622 3.61211 3.61319 3.67955 3.68925 3.69000 3.69797 3.72571 3.73389 3.73491 3.74729 3.78686 3.78800 3.81885 3.83103 3.86235 3.86588 3.96983 3.97117 4.10677 4.16971 4.17052 4.17366 4.26336 4.28549 4.30511 4.30867 4.31333 4.31720 4.33067 4.35530 4.36083 4.37728 4.38041 4.39357 4.40760 4.40834 4.41471 4.42112 4.43758 4.44328 4.46145 4.46244 4.47985 4.48520 4.49760 4.49919 4.50808 4.51341 4.51753 4.53164 4.56352 4.58282 4.60386 4.60756 4.65175 4.73389 4.73768 4.75073 4.75932 4.77163 4.77954 4.78823 4.80780 4.80931 4.82178 4.82352 4.83226 4.83388 4.84922 4.85612 4.86957 4.87218 4.87865 4.88159 4.89773 4.90727 4.90769 4.91835 4.92678 4.93008 4.93204 4.96222 4.96869 4.97671 4.99641 5.00072 5.01950 5.02900 5.05163 5.14687 5.14926 5.15547 5.16225 5.16323 5.17548 5.20952 5.23336 5.23728 5.24875 5.27225 5.29034 5.31324 5.31475 5.32988 5.34137 5.35506 5.37708 5.38653 5.39423 5.40549 5.42366 5.43925 5.44392 5.44861 5.48984 5.50116 5.51964 5.53567 5.54645 5.55426 5.57358 5.58065 5.65252 5.66563 5.70144 5.72832 5.73052 5.75209 5.76671 5.76834 5.77133 5.77854 5.82459 5.83422 5.84820 5.88541 5.89410 5.92002 5.92565 5.93120 5.95791 5.97563 5.98727 6.00002 6.05854 6.06591 6.09225 6.09363 6.10506 6.10519 6.10929 6.11927 14.85326 14.98963 15.37596 15.40572 15.49583 15.49659 15.51421 15.54295 15.54296 15.55107 15.55194 15.55394 15.55437 15.59048 15.59531 15.60281 15.60684 15.62624 15.63212 15.65888 15.67037 15.72316 15.73021 15.80906 16.17147 16.41533 16.48497 16.74546 17.05740 17.06199 17.12769 17.15394 17.53945 17.56676 17.57060 17.57131 17.57370 17.57718 17.58220 17.59568 17.59646 17.59860 17.60175 17.61263 17.61594 17.62127 17.63131 17.63795 17.65497 17.66065 17.66752 17.69795 17.70184 17.72102 17.72400 17.72685 17.76999 17.77360 17.78832 17.79857 17.80361 17.81199 17.82042 17.84773 18.02442 18.07488 18.24231 18.27960 18.65803 18.66325 18.79410 18.79875 40.95243 40.97405 40.97458 40.98763 40.98793 41.00768 41.00832 41.02705 41.03267 41.04063 41.04318 41.05453 41.06009 41.08049 41.08071 41.10228 41.10243 41.13755 41.13857 41.14535 41.17826 41.18636 41.19545 41.21492 123.61690 123.63766 123.63851 123.65036 123.65068 123.67161 123.67229 123.68848 123.69291 123.70239 123.70586 123.70931 123.71575 123.73983 123.74028 123.74950 123.74962 123.78767 123.79573 123.80205 123.82063 123.82781 123.84261 123.86506 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 P P P P P Co P P P -0.046822 -0.053402 -0.050052 -0.053648 -0.051857 -0.315432 -0.130175 -0.145344 -0.153267 -1.00000 1.7181 0.0059 0.0069 1.7181 -140.6569 -134.1646 -134.3493 -0.0070 -0.0040 0.0091 -4.2666 2.2256 2.0410 -0.0070 -0.0040 0.0091 20.2185 -1.0591 1.8003 -3.2843 -0.0209 -0.0251 -3.2150 1.0453 -1.8463 -0.0016 -2136.5276 -1147.5150 -1158.2853 -0.0589 -0.0579 3.9860 0.0491 -7.0108 0.0284 -556.9527 -558.5424 -384.2973 0.0223 7.0189 -4.0183 GINC-KIMIK6010 EGARCIA 2022-06-30T00:00:00.000 0 opt freq -1 1 Version=EM64L-G09RevD.01 HF=-4112.8675767 RMSD=1.256e-09 Dipole=0.6759415,0.0023023,0.0026973 Quadrupole=-3.1721313,1.6547089,1.5174224,-0.0051932,-0.0029518,0.0067754 PG=C01 [X(Co1P8)] 0 1.3201661 1.77885532 0.3865843 0 1.35187924 0.92812142 -1.58803507 0 1.32714733 -1.66825161 0.73501044 0 1.3451763 -1.22172497 -1.36670513 0 1.35831191 0.18636593 1.83826613 0 -0.19238048 -0.00118821 -0.0016889 0 -2.11734454 -0.21673191 -1.23631323 0 -2.11890745 -0.96340186 0.8042403 0 -2.12014403 1.17890646 0.42999228