Gaussian 16 5-Jul-2021 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 3 C*V[C*(InFXeF)] RCCSD(T)-FC Gen SP #CCSD(T)/gen pseudo=read 1.91709 2.13754 2.27038 180. 180. 0. 284.10780639999996 AuxInfo=1/0/N:2,3,1;4/E:(1,2);/rA:4nXeFF2In1/rB:s1;s1;s3;/rC:1.9171,0,0;;4.0546,0,0;6.325,0,0;/R:/0/N:2,3,4,1/CRV:2.2,3.1 g16 /LUSTRE/software/intel/g16/l1.exe "/scratch/cerpa/XeInF2-2-8469805.kukulcan/Gau-28657.inp" -scrdir="/scratch/cerpa/XeInF2-2-8469805.kukulcan/" NprocShared=8 Mem=8GB # CCSD(T)/gen pseudo=read 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=7,11=9,16=1,17=8,25=1,30=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,9=120000,10=1/1,4 9/5=7,14=2/13 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Def2-TZVP (5D, 7F) 1 54 26 F and up 2 2 2 2 20.8815570 20.7834430 5.2533890 5.3611880 -23.08929500 -30.07447500 -0.28822700 -0.38692400 0.00000000 0.00000000 0.00000000 0.00000000 S - F 2 2 2 2 2 2 2 40.0051840 17.8122140 9.3041500 20.8815570 20.7834430 5.2533890 5.3611880 49.99796200 281.01330300 61.53825500 23.08929500 30.07447500 0.28822700 0.38692400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 2 2 2 2 15.7017720 15.2586080 9.2921840 8.5590030 20.8815570 20.7834430 5.2533890 5.3611880 67.43914200 134.87471100 14.66330000 29.35473000 23.08929500 30.07447500 0.28822700 0.38692400 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 15.1856000 14.2845000 7.1218890 6.9919630 0.6239460 0.6472840 20.8815570 20.7834430 5.2533890 5.3611880 35.43690800 53.19577200 9.04623200 13.22368100 0.08485300 0.04415500 23.08929500 30.07447500 0.28822700 0.38692400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 9 No pseudopotential on this center. 3 9 No pseudopotential on this center. 4 49 21 F and up 2 2 12.5390560 12.5525610 -13.72807800 -18.20686600 0.00000000 0.00000000 S - F 2 2 2 2 15.3928220 8.0558640 12.5390560 12.5525610 281.12235000 61.90147000 13.72807800 18.20686600 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 2 2 13.9286720 13.3472340 7.6141320 7.3183650 12.5390560 12.5525610 67.46215400 134.94925000 14.74614000 29.63926200 13.72807800 18.20686600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 2 2 14.0347150 14.5116160 5.5505500 5.0594150 12.5390560 12.5525610 35.49325400 53.17877300 9.17728100 12.39241000 13.72807800 18.20686600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4 4 4 1.00e+00 60 F 0 0 0 0 284.10780639999996 AuxInfo=1/0/N:2,3,1;4/E:(1,2);/rA:4nXeFF2In1/rB:s1;s1;s3;/rC:;0,0,1.9171;0,0,-2.1375;0,0,-4.4079;/R:/0/N:2,3,4,1/CRV:2.2,3.1 0.000000 1.917094 0.000000 2.137541 4.054635 0.000000 4.407919 6.325013 2.270378 0.000000 F2InXe(1+) C*V 4 C2V 4 C1 1 0 0 0 0 284.10780639999996 AuxInfo=1/0/N:2,3,1;4/E:(1,2);/rA:4nXeFF2In1/rB:s1;s1;s3;/rC:0,0,1.8014;0,0,3.7185;0,0,-.3361;0,0,-2.6065;/R:/0/N:2,3,4,1/CRV:2.2,3.1 0.0000000 0.3429768 0.3429768 = 3.36D-02 ExpMax= 3.55D+04 ExpMxC= 1.21D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. : IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG) (SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(PI)|(PI)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PI)|(PI)|(DLTA)|(DLTA)|(PHI)|(PHI)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(PI)|(PI)|(PI)|(PI)|(PHI)|(PHI)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(PHI)|(PHI)|(DLTA)|(DLTA)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PHI)|(PHI)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG) 13 -716.123945286 0.4139491576e-01 0.2008721993e+00 0.4139491576e-01 -0.2111114484e+00 -0.8883657972e+00 -0.2111114484e+00 0.1132988098e+01 -0.1310588694e+01 -0.71743453397947e+03 Iterations= 50 Convergence= 0.100D-06 Produce multiple copies of IABC intergrals Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. MP4(R+Q)= 0.14228989D-01 E3= 0.63610505D-01 EUMP3= -0.71737092347D+03 E4(DQ)= -0.12422941D-01 UMP4(DQ)= -0.71738334642D+03 E4(SDQ)= -0.28579117D-01 UMP4(SDQ)= -0.71739950259D+03 DE(Corr)= -1.2318715 E(Corr)= -717.35581680 NORM(A)= 0.11258359D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2674883 E(CORR)= -717.39143356 Delta=-3.56D-02 NORM(A)= 0.11360939D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2642536 E(CORR)= -717.38819893 Delta= 3.23D-03 NORM(A)= 0.11392956D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2672214 E(CORR)= -717.39116670 Delta=-2.97D-03 NORM(A)= 0.11405282D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2675283 E(CORR)= -717.39147359 Delta=-3.07D-04 NORM(A)= 0.11408508D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2675550 E(CORR)= -717.39150027 Delta=-2.67D-05 NORM(A)= 0.11409458D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2675598 E(CORR)= -717.39150509 Delta=-4.82D-06 NORM(A)= 0.11409506D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2675669 E(CORR)= -717.39151214 Delta=-7.05D-06 NORM(A)= 0.11409538D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2675577 E(CORR)= -717.39150301 Delta= 9.14D-06 NORM(A)= 0.11409528D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2675626 E(CORR)= -717.39150789 Delta=-4.88D-06 NORM(A)= 0.11409528D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2675601 E(CORR)= -717.39150543 Delta= 2.46D-06 NORM(A)= 0.11409529D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2675610 E(CORR)= -717.39150633 Delta=-9.00D-07 NORM(A)= 0.11409529D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2675611 E(CORR)= -717.39150635 Delta=-1.43D-08 NORM(A)= 0.11409530D+01 Wavefunction amplitudes converged. E(Corr)= -717.39150635 Largest amplitude= 7.03D-02 Time for triples= 717.92 seconds. T4(CCSD)= -0.37863673D-01 T5(CCSD)= 0.31532506D-02 CCSD(T)= -0.71742621677D+03 PT1245.700S Mon Jul 5 14:02:31 2021 1-SG. -26.46641 -26.43919 -8.69609 -6.44251 -6.42206 -6.42206 -5.57596 -3.82946 -3.82946 -3.82704 -2.97669 -2.96700 -2.96700 -2.94452 -2.94452 -1.73922 -1.71617 -1.25529 -1.21473 -1.21473 -1.21240 -1.21240 -1.21225 -0.89884 -0.83908 -0.83908 -0.80799 -0.80799 -0.75062 -0.66982 -0.66982 -0.54953 -0.15122 -0.13574 -0.13574 -0.07752 0.00954 0.00954 0.02971 0.08401 0.10605 0.10605 0.11265 0.11265 0.14394 0.14394 0.15856 0.15856 0.16394 0.20623 0.21347 0.21347 0.28158 0.49840 0.51985 0.51985 0.53045 0.63185 0.63185 0.65266 0.65864 0.65864 0.69372 0.69372 0.69730 0.69730 0.81066 0.81066 0.86896 0.87906 0.87906 0.90074 0.90074 0.92395 0.99065 0.99065 1.00128 1.00794 1.00794 1.01679 1.01679 1.02988 1.12427 1.32268 1.32268 1.43089 1.43089 1.44078 1.52280 1.52280 1.54196 1.68228 2.09216 2.09216 2.11253 2.11253 2.16001 2.16001 2.24806 2.24806 2.27453 2.27453 2.29390 2.29390 2.38439 2.42177 2.42177 2.54582 2.66412 2.97139 3.35696 3.35696 3.37145 3.37145 3.42843 3.43231 3.43231 3.55210 3.55210 3.58725 3.58725 3.73555 4.01874 4.12810 4.41139 5.03209 7.21354 7.21354 7.21356 7.21356 7.22170 7.22170 7.24033 7.24033 7.24096 7.24096 7.25464 7.25464 7.27335 7.37087 8.70393 8.70393 8.71415 8.71415 8.79312 8.79312 8.82234 8.82234 9.05058 9.22525 34.37197 34.37197 34.55582 38.03815 39.16116 39.16116 39.30516 45.09173 58.29227 58.36860 109.02107 125.39424 1-SG. Mulliken charges: 1 1 2 3 4 Xe F F In 1.110819 -0.364043 -0.644269 0.897493 1.00000 0.0000 0.0000 -5.1802 5.1802 -52.0503 -52.0503 -32.3296 0.0000 0.0000 0.0000 -6.5736 -6.5736 13.1471 0.0000 0.0000 0.0000 0.0000 0.0000 -103.3051 0.0000 0.0000 -9.8142 0.0000 0.0000 -9.8142 0.0000 -53.9459 -53.9459 -1755.9356 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -17.9820 -290.8347 -290.8347 0.0000 0.0000 0.0000 (SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(PHI)|(PHI)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PHI)|(PHI)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(PI)|(PI)|(PI)|(PI)|(PHI)|(PHI)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(DLTA)|(DLTA)|(PHI)|(PHI)|(SG)|(PI)|(PI)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PHI)|(PHI)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG) (SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG) GINC-NODE15 CERPA 2021-07-05T00:00:00.000 0 Def2-TZVP 1 1 Version=EM64L-G16RevB.01 State=1-SG HF=-716.1239453 MP2=-717.434534 MP3=-717.3709235 MP4D=-717.3975754 MP4DQ=-717.3833464 MP4SDQ=-717.3995026 CCSD=-717.3915063 CCSD(T)=-717.4262168 RMSD=3.640e-09 PG=C*V [C*(In1F1Xe1F1)] 1 1.917094 1 2.137541 2 180. 3 2.270378 1 180. 2 0. 0