Gaussian 16 7-Jul-2025 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 3 C*V[C*(BFXeF)] RCCSD(T)-FC Gen SP #CCSD(T)/gen pseudo=read 180.1008064 1 1 AuxInfo=1/0/N:1,4,2,3/CRV:1.1,3.2/rA:4nB1F2XeF/rB:s1;s2;s3;/rC:0,0,-3.6173;0,0,-2.3001;0,0,.3486;0,0,2.2183; g16 /LUSTRE/software/intel/g16/l1.exe "/scratch/cerpa/F2XeB-2-9737035.kukulcan/Gau-7103.inp" -scrdir="/scratch/cerpa/F2XeB-2-9737035.kukulcan/" NprocShared=5 Mem=16GB # 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 5 No pseudopotential on this center. 2 9 No pseudopotential on this center. 3 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 4 9 No pseudopotential on this center. 4 4 4 1.00e+00 60 F 0 0 0 0 180.1008064 AuxInfo=1/0/N:1,4,2,3/CRV:1.1,3.2/rA:4nB1F2XeF/rB:s1;s2;s3;/rC:0,0,-3.6173;0,0,-2.3001;0,0,.3486;0,0,2.2183; 0.000000 1.317110 0.000000 3.965821 2.648711 0.000000 5.835597 4.518487 1.869776 0.000000 BF2Xe(1+) C*V 4 C2V 4 C1 1 0 0 0 0 180.1008064 AuxInfo=1/0/N:1,4,2,3/CRV:1.1,3.2/rA:4nB1F2XeF/rB:s1;s2;s3;/rC:0,0,-3.6173;0,0,-2.3001;0,0,.3486;0,0,2.2183; 0.0000000 1.4277576 1.4277576 = 6.06D-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)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(PI)|(PI)|(SG) (SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PHI)|(PHI)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(PHI)|(PHI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(PHI)|(PHI)|(DLTA)|(DLTA)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PHI)|(PHI)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG) 13 -551.445608752 0.3187540184e-01 0.1699839348e+00 0.3187540184e-01 -0.1688813820e+00 -0.7631906338e+00 -0.1688813820e+00 0.1110736125e+01 -0.1100953398e+01 -0.55254656214942e+03 Iterations= 50 Convergence= 0.100D-06 Produce multiple copies of IABC intergrals Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 306 NAB= 153 NAA= 0 NBB= 0. MP4(R+Q)= 0.12453788D-01 E3= 0.37482577D-01 EUMP3= -0.55250907957D+03 E4(DQ)= -0.14444567D-01 UMP4(DQ)= -0.55252352414D+03 E4(SDQ)= -0.24908788D-01 UMP4(SDQ)= -0.55253398836D+03 DE(Corr)= -1.0505275 E(Corr)= -552.49613622 NORM(A)= 0.11116015D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 306 NAB= 153 NAA= 0 NBB= 0. DE(Corr)= -1.0809443 E(CORR)= -552.52655304 Delta=-3.04D-02 NORM(A)= 0.11248805D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 306 NAB= 153 NAA= 0 NBB= 0. DE(Corr)= -1.0808942 E(CORR)= -552.52650297 Delta= 5.01D-05 NORM(A)= 0.11300630D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 306 NAB= 153 NAA= 0 NBB= 0. DE(Corr)= -1.0841924 E(CORR)= -552.52980120 Delta=-3.30D-03 NORM(A)= 0.11321130D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 306 NAB= 153 NAA= 0 NBB= 0. DE(Corr)= -1.0846773 E(CORR)= -552.53028607 Delta=-4.85D-04 NORM(A)= 0.11326560D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 306 NAB= 153 NAA= 0 NBB= 0. DE(Corr)= -1.0847409 E(CORR)= -552.53034964 Delta=-6.36D-05 NORM(A)= 0.11329083D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 306 NAB= 153 NAA= 0 NBB= 0. DE(Corr)= -1.0847610 E(CORR)= -552.53036974 Delta=-2.01D-05 NORM(A)= 0.11329306D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 306 NAB= 153 NAA= 0 NBB= 0. DE(Corr)= -1.0847786 E(CORR)= -552.53038733 Delta=-1.76D-05 NORM(A)= 0.11329630D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 306 NAB= 153 NAA= 0 NBB= 0. DE(Corr)= -1.0847628 E(CORR)= -552.53037154 Delta= 1.58D-05 NORM(A)= 0.11329644D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 306 NAB= 153 NAA= 0 NBB= 0. DE(Corr)= -1.0847722 E(CORR)= -552.53038097 Delta=-9.43D-06 NORM(A)= 0.11329699D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 306 NAB= 153 NAA= 0 NBB= 0. DE(Corr)= -1.0847664 E(CORR)= -552.53037511 Delta= 5.85D-06 NORM(A)= 0.11329718D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 306 NAB= 153 NAA= 0 NBB= 0. DE(Corr)= -1.0847678 E(CORR)= -552.53037652 Delta=-1.41D-06 NORM(A)= 0.11329718D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 306 NAB= 153 NAA= 0 NBB= 0. DE(Corr)= -1.0847682 E(CORR)= -552.53037691 Delta=-3.87D-07 NORM(A)= 0.11329718D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 306 NAB= 153 NAA= 0 NBB= 0. DE(Corr)= -1.0847680 E(CORR)= -552.53037676 Delta= 1.52D-07 NORM(A)= 0.11329718D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 306 NAB= 153 NAA= 0 NBB= 0. DE(Corr)= -1.0847680 E(CORR)= -552.53037673 Delta= 2.62D-08 NORM(A)= 0.11329716D+01 Wavefunction amplitudes converged. E(Corr)= -552.53037673 Dominant configurations: *********************** Spin Case I J A B Value ABAB 21 21 25 25 -0.103178D+00 ABAB 24 24 26 26 -0.105590D+00 ABAB 24 24 27 27 -0.105590D+00 Largest amplitude= 1.06D-01 Time for triples= 250.11 seconds. T4(CCSD)= -0.31350493D-01 T5(CCSD)= 0.19830224D-02 CCSD(T)= -0.55255974420D+03 PT443.400S Mon Jul 7 16:40:23 2025 1-SG. -26.60442 -26.56713 -8.78196 -7.89108 -6.52762 -6.50859 -6.50859 -3.06111 -3.05234 -3.05234 -3.03139 -3.03139 -1.88084 -1.86669 -1.33823 -1.05642 -0.95946 -0.95946 -0.93611 -0.93611 -0.92342 -0.75819 -0.75819 -0.56152 -0.26905 -0.06858 -0.06858 -0.01505 0.05832 0.05832 0.07249 0.07437 0.07437 0.10393 0.10393 0.13105 0.15980 0.15980 0.18080 0.33511 0.36136 0.38994 0.38994 0.49739 0.50853 0.50853 0.54989 0.54989 0.57308 0.65174 0.65174 0.77009 0.79500 0.79500 0.81922 0.81922 0.84389 0.84389 0.86117 0.92992 0.97105 0.97682 0.97682 1.10834 1.24382 1.24382 1.30483 1.35312 1.35312 1.43472 1.43472 1.51644 1.60076 1.60178 1.60178 1.73334 1.73334 1.74876 1.74876 1.86941 1.86941 1.99473 2.00422 2.00422 2.03326 2.03326 2.16224 2.16224 2.32975 2.32975 2.49596 2.59384 2.90763 2.90763 3.02042 3.27239 3.27239 3.28566 3.28566 3.30068 3.32353 3.32353 3.44574 3.44574 3.69403 3.69403 3.89684 4.01097 4.07818 4.62452 4.96825 7.08961 7.08961 7.10568 7.10568 7.12039 7.12039 7.12189 7.12189 7.17137 7.19730 7.19730 7.33469 7.33469 7.43075 8.58078 8.58078 8.68250 8.68250 8.70095 8.70095 9.05204 9.09876 9.09876 9.29075 14.46818 34.28057 34.28057 34.44821 44.95693 58.16494 58.69240 108.92729 1-SG. Mulliken charges: 1 1 2 3 4 B F Xe F 0.389410 -0.354029 1.169089 -0.204470 1.00000 0.0000 0.0000 -0.5663 0.5663 -37.5746 -37.5746 -36.4735 0.0000 0.0000 0.0000 -0.3671 -0.3671 0.7341 0.0000 0.0000 0.0000 0.0000 0.0000 54.6379 0.0000 0.0000 12.9993 0.0000 0.0000 12.9993 0.0000 -37.6897 -37.6897 -968.5942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -12.5632 -138.2874 -138.2874 0.0000 0.0000 0.0000 (SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(PHI)|(PHI)|(DLTA)|(DLTA)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PHI)|(PHI)|(SG)|(PI)|(PI)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(PHI)|(PHI)|(PHI)|(PHI)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG) (SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG) GINC-NODE23 CERPA 2025-07-07T00:00:00.000 0 Def2-TZVP 1 1 Version=EM64L-G16RevB.01 State=1-SG HF=-551.4456088 MP2=-552.5465621 MP3=-552.5090796 MP4D=-552.5359779 MP4DQ=-552.5235241 MP4SDQ=-552.5339884 CCSD=-552.5303767 CCSD(T)=-552.5597442 RMSD=5.918e-09 PG=C*V [C*(B1F1Xe1F1)] 0 0. 0. -3.617256 0 0. 0. -2.300146 0 0. 0. 0.348565 0 0. 0. 2.218341