Gaussian 09 9-Apr-2021 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 RB3LYP Gen SP #p b3lyp/gen pseudo=cards scrf=(smd,solvent=1,4-dioxane) nosymm empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 259.80992000000003 0 1 AuxInfo=1/1/N:1;2/rA:2nCsI/rB:s1;/rC:.8074,-2.0505,0;-2.8833,-2.0505,0; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/1916424.1.iqtc04.q/Gau-15094.inp" -scrdir="/scratch/1916424.1.iqtc04.q/" mem=13000MB nprocshared=6 #p b3lyp/gen pseudo=cards scrf=(smd,solvent=1,4-dioxane) nosymm empiri 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,72=31,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=31,87=11/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Title Card Required 1 2 133 127 132.9054290 126.9004000 0 5 0.0000000 0.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/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. (5D, 7F) 2 S 5 1.00 5.8995791533e+03 8.9854238765e+02 2.0037237912e+02 3.1418053840e+01 1.5645987838e+01 2.4188269271e-04 1.5474041742e-03 4.2836684457e-03 -3.9417936275e-02 9.6086691992e-01 S 2 1.00 1.1815741857e+01 6.4614458287e+00 7.5961524091e-01 4.2495501835e-01 S 1 1.00 2.3838067579e+00 1.0000000000e+00 S 1 1.00 1.1712089662e+00 1.0000000000e+00 S 1 1.00 3.2115875757e-01 1.0000000000e+00 S 1 1.00 1.2387919364e-01 1.0000000000e+00 S 1 1.00 4.3491550641e-02 1.0000000000e+00 P 4 1.00 1.2984316904e+01 3.6199503008e+00 2.0232273090e+00 1.0367490559e+00 -4.9096186164e-02 3.8914432482e-01 6.5610817262e-01 3.1803551647e-01 P 3 1.00 1.9730030547e+02 2.0061411349e+01 9.7631460485e+00 7.3951226905e-04 6.6168450008e-02 -2.8554662348e-01 P 1 1.00 4.5937816000e-01 1.0000000000e+00 P 1 1.00 1.9116532928e-01 1.0000000000e+00 P 1 1.00 7.4878813023e-02 1.0000000000e+00 P 1 1.00 2.1653491846e-02 1.0000000000e+00 D 6 1.00 1.1912671745e+02 3.3404240134e+01 1.7805918203e+01 4.8990510353e+00 2.4516753106e+00 1.1820693432e+00 8.2596039573e-04 6.8377675770e-03 -1.0308158997e-02 2.2670457658e-01 4.4180113937e-01 3.6775472225e-01 D 1 1.00 5.2923110068e-01 1.0000000000e+00 D 1 1.00 1.7000000000e-01 1.0000000000e+00 D 1 1.00 6.1341708807e-02 1.0000000000e+00 F 1 1.00 2.1800000000e+00 1.0000000000e+00 F 1 1.00 4.4141808000e-01 1.0000000000e+00 1 S 3 1.00 5.8778113443e+00 4.3631538286e+00 1.8048475155e+00 1.2859994983e-01 -3.4632569725e-01 6.9930637051e-01 S 1 1.00 3.7485237136e-01 1.0000000000e+00 S 1 1.00 1.6384858778e-01 1.0000000000e+00 S 1 1.00 2.7230462048e-02 1.0000000000e+00 S 1 1.00 1.1991533212e-02 1.0000000000e+00 P 4 1.00 4.2751856154e+00 1.9656663360e+00 4.7689195212e-01 2.1529749588e-01 4.5723074174e-02 -2.5019961976e-01 5.5660850066e-01 5.8218553406e-01 P 1 1.00 9.1450850296e-02 1.0000000000e+00 P 1 1.00 4.0000000000e-02 1.0000000000e+00 P 1 1.00 1.4000000000e-02 1.0000000000e+00 D 1 1.00 2.7941471548e-01 1.5040680034e-01 D 1 1.00 6.2419809739e-02 3.6150912942e-01 D 1 1.00 1.5987870156e-02 1.0000000000e+00 F 1 1.00 5.8777000000e-01 1.0000000000e+00 1 55 9 F and up 2 3.1232690 -28.88430900 0.00000000 S - F 2 2 2 4.0797500 2.4174060 3.1232690 84.54773000 16.65417300 28.88430900 0.00000000 0.00000000 0.00000000 P - F 2 2 2 5.5140800 2.1603160 3.1232690 157.04905900 26.42330700 28.88430900 0.00000000 0.00000000 0.00000000 D - F 2 2 2 1.8074100 0.8581820 3.1232690 13.17275300 3.34283300 28.88430900 0.00000000 0.00000000 0.00000000 2 53 25 F and up 2 2 2 2 19.4586090 19.3492600 4.8237670 4.8843150 -21.84204000 -28.46819100 -0.24371300 -0.32080400 0.00000000 0.00000000 0.00000000 0.00000000 S - F 2 2 2 2 2 2 2 40.0158350 17.4297470 9.0054840 19.4586090 19.3492600 4.8237670 4.8843150 49.99429300 281.02531700 61.57332600 21.84204000 28.46819100 0.24371300 0.32080400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 2 2 2 2 15.3554660 14.9718330 8.9601640 8.2590960 19.4586090 19.3492600 4.8237670 4.8843150 67.44284100 134.88113700 14.67505100 29.37566600 21.84204000 28.46819100 0.24371300 0.32080400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 2 2 2 2 2 2 15.0689080 14.5553220 6.7186470 6.4563930 1.1917790 1.2911570 19.4586090 19.3492600 4.8237670 4.8843150 35.43952900 53.17605700 9.06719500 13.20693700 0.08933500 0.05238000 21.84204000 28.46819100 0.24371300 0.32080400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10000e-02 0.10000e-05 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 2 2 2 1.00e+00 60 F Grimme-D3 -0.0014557882 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 0 0 259.80992000000003 AuxInfo=1/1/N:1;2/rA:2nCsI/rB:s1;/rC:.8074,-2.0505,0;-2.8833,-2.0505,0; 0.0000000 0.5715345 0.5715345 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 113 113 113 113 113 MxSgAt= 2 MxSgA2= 2. 1 Closed 1 1 1 -318.048773074691 -318.064927185301 -0.016154110610 -318.077648255151 -0.012721069849 -318.078451374067 -0.000803118916 -318.078457222921 -0.000005848855 -318.078457414963 -0.000000192042 -318.078457430356 -0.000000015393 -318.078457430917 -0.000000000561 -318.078457430983 -0.000000000066 -318.078457430982 0.000000000001 -318.078457431 10 1.192060968134e+02 -7.379757952417e+02 2.684282893646e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=16367797. IVT= 58910 IEndB= 58910 NGot= 1703936000 MDV= 1692108565 LenX= 1692108565 LenY= 1692095128 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. PT38.400S Fri Apr 9 15:06:39 2021 -1.81016 -1.81016 -1.80979 -1.80979 -1.05624 -0.59420 -0.53182 -0.53182 -0.52762 -0.20473 -0.20026 -0.20026 -0.03449 0.00566 0.00581 0.00581 0.02278 0.02279 0.02791 0.02944 0.02944 0.03411 0.06059 0.06059 0.06087 0.06634 0.06635 0.06923 0.07103 0.07103 0.08024 0.08024 0.11161 0.13147 0.13148 0.15035 0.17691 0.17691 0.18765 0.30411 0.30411 0.35262 0.35464 0.35464 0.37281 0.37281 0.38511 0.41803 0.41804 0.42307 0.43358 0.43358 0.48180 0.48180 0.50034 0.58806 0.69154 0.94942 0.94942 0.95047 0.95047 0.95268 0.95268 0.96527 0.97857 0.97857 0.98089 0.98089 0.98742 0.98742 1.02244 1.28375 1.28375 1.36022 1.56560 1.56560 1.58381 1.58381 1.61949 3.13333 3.13333 3.13365 3.13365 3.13602 3.13602 3.14583 4.34091 19.53299 34.62118 34.62118 34.68138 42.83460 117.90503 Mulliken charges: 1 1 2 Cs I 0.946255 -0.946255 0.00000 15.3477 0.0000 0.0000 15.3477 -78.7787 -49.4866 -49.4866 -31.4698 0.0000 0.0000 -19.5281 9.7640 9.7640 -31.4698 0.0000 0.0000 319.1610 304.4098 0.0000 143.9292 161.5321 0.0000 79.4019 101.4699 0.0000 0.0000 -1942.2788 -1330.1865 -81.8307 -654.4247 0.0000 -620.7396 0.0000 0.0000 0.0000 -634.5834 -303.3695 -235.3362 0.0000 0.0000 -162.8098 GINC-G9NODEN5 G1JESUS 09-Apr-2021 0 Title Card Required 0 1 Version=ES64L-G09RevD.01 HF=-318.0784574 RMSD=1.139e-09 Dipole=6.0382606,0.,0. Quadrupole=-14.5186607,7.2593304,7.2593304,-23.3970198,0.,0. PG=C*V [C*(I1Cs1)] 0 0.807421 -2.050453 0. 0 -2.883281 -2.050453 0.