Gaussian 16 5-Jul-2021 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 3 C*V[C*(FInXeF)] RCCSD(T)-FC Gen SP #CCSD(T)/gen pseudo=read 2.82407 1.98886 1.88831 180. 180. 0. 284.10780639999996 AuxInfo=1/1/N:3,2;4;1/rA:4nIn2XeFF/rB:s1;s2;s1;/rC:;2.8241,0,0;4.8129,0,0;-1.8883,0,0;/R:/0/N:4,3,1,2/CRV:3.2 g16 /LUSTRE/software/intel/g16/l1.exe "/scratch/cerpa/XeInF2-1-8469804.kukulcan/Gau-28368.inp" -scrdir="/scratch/cerpa/XeInF2-1-8469804.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 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 2 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 3 9 No pseudopotential on this center. 4 9 No pseudopotential on this center. 4 4 4 1.00e+00 60 F 0 0 0 0 284.10780639999996 AuxInfo=1/1/N:3,2;4;1/rA:4nIn2XeFF/rB:s1;s2;s1;/rC:;0,0,2.8241;0,0,4.8129;0,0,-1.8883;/R:/0/N:4,3,1,2/CRV:3.2 0.000000 2.824073 0.000000 4.812936 1.988863 0.000000 1.888312 4.712385 6.701248 0.000000 F2InXe(1+) C*V 4 C2V 4 C1 1 0 0 0 0 284.10780639999996 AuxInfo=1/1/N:3,2;4;1/rA:4nIn2XeFF/rB:s1;s2;s1;/rC:0,0,-1.4779;0,0,1.3462;0,0,3.3351;0,0,-3.3662;/R:/0/N:4,3,1,2/CRV:3.2 0.0000000 0.5514746 0.5514746 = 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)|(SG)|(PI)|(PI)|(PI)|(PI)|(PI)|(PI)|(SG) (SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(PHI)|(PHI)|(PI)|(PI)|(SG)|(PHI)|(PHI)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(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)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PI)|(PI)|(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 -716.077455598 0.4496338634e-01 0.2068191001e+00 0.4496338634e-01 -0.2151740675e+00 -0.8906607793e+00 -0.2151740675e+00 0.1138747502e+01 -0.1321008914e+01 -0.71739846451203e+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)= 0.16182073D-01 E3= 0.72994256D-01 EUMP3= -0.71732547026D+03 E4(DQ)= -0.13569696D-01 UMP4(DQ)= -0.71733903995D+03 E4(SDQ)= -0.34449446D-01 UMP4(SDQ)= -0.71735991970D+03 DE(Corr)= -1.2303291 E(Corr)= -717.30778473 NORM(A)= 0.11290761D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2738048 E(CORR)= -717.35126045 Delta=-4.35D-02 NORM(A)= 0.11393472D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2661571 E(CORR)= -717.34361274 Delta= 7.65D-03 NORM(A)= 0.11448805D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2707243 E(CORR)= -717.34817993 Delta=-4.57D-03 NORM(A)= 0.11475827D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2713799 E(CORR)= -717.34883550 Delta=-6.56D-04 NORM(A)= 0.11487340D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2714574 E(CORR)= -717.34891298 Delta=-7.75D-05 NORM(A)= 0.11491713D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2714686 E(CORR)= -717.34892416 Delta=-1.12D-05 NORM(A)= 0.11492093D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2715116 E(CORR)= -717.34896718 Delta=-4.30D-05 NORM(A)= 0.11492246D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2714671 E(CORR)= -717.34892269 Delta= 4.45D-05 NORM(A)= 0.11492419D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2714956 E(CORR)= -717.34895122 Delta=-2.85D-05 NORM(A)= 0.11492345D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2714822 E(CORR)= -717.34893777 Delta= 1.34D-05 NORM(A)= 0.11492341D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2714841 E(CORR)= -717.34893967 Delta=-1.89D-06 NORM(A)= 0.11492316D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2714840 E(CORR)= -717.34893957 Delta= 9.40D-08 NORM(A)= 0.11492295D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2714835 E(CORR)= -717.34893911 Delta= 4.66D-07 NORM(A)= 0.11492284D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2714831 E(CORR)= -717.34893873 Delta= 3.74D-07 NORM(A)= 0.11492277D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2714835 E(CORR)= -717.34893913 Delta=-4.02D-07 NORM(A)= 0.11492271D+01 Iteration Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2714831 E(CORR)= -717.34893865 Delta= 4.83D-07 NORM(A)= 0.11492269D+01 Iteration Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2714832 E(CORR)= -717.34893879 Delta=-1.37D-07 NORM(A)= 0.11492268D+01 Iteration Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2714831 E(CORR)= -717.34893874 Delta= 4.46D-08 NORM(A)= 0.11492267D+01 Wavefunction amplitudes converged. E(Corr)= -717.34893874 Dominant configurations: *********************** Spin Case I J A B Value ABAB 32 32 33 33 -0.118256D+00 Largest amplitude= 1.18D-01 Time for triples= 722.04 seconds. T4(CCSD)= -0.44649770D-01 T5(CCSD)= 0.47940517D-02 CCSD(T)= -0.71738879446D+03 PT1422.900S Mon Jul 5 13:59:45 2021 1-SG. -26.43329 -26.42558 -8.71146 -6.45469 -6.43905 -6.43905 -5.66370 -3.92230 -3.92230 -3.91249 -2.98809 -2.98055 -2.98055 -2.96337 -2.96337 -1.70662 -1.69587 -1.30975 -1.30975 -1.30837 -1.30142 -1.30142 -1.27079 -0.85175 -0.81153 -0.80324 -0.80324 -0.78535 -0.78535 -0.70024 -0.70024 -0.59926 -0.23429 -0.17375 -0.17375 -0.05945 -0.02426 -0.02426 0.01330 0.03800 0.03800 0.07852 0.07852 0.10491 0.11988 0.13678 0.13678 0.13719 0.13719 0.22700 0.29562 0.29562 0.31110 0.45601 0.45601 0.51328 0.61511 0.61619 0.61619 0.61860 0.61860 0.62257 0.62257 0.62844 0.71733 0.71733 0.76404 0.76669 0.76669 0.87577 0.87577 0.87707 0.87707 0.92863 0.93321 0.93321 0.94493 0.94493 0.99632 0.99632 1.04541 1.11936 1.14537 1.25139 1.32855 1.32855 1.42214 1.42214 1.56121 1.56631 1.56631 1.66130 2.09620 2.09620 2.13866 2.13866 2.17993 2.17993 2.25281 2.25281 2.26315 2.26315 2.29431 2.29431 2.39012 2.47129 2.47129 2.62920 2.74746 3.01992 3.34349 3.34349 3.35022 3.35022 3.38747 3.43538 3.43538 3.54757 3.54757 3.58994 3.58994 3.89634 3.99196 4.20393 4.30811 5.11148 7.24490 7.24490 7.25052 7.25052 7.25414 7.25414 7.25456 7.25456 7.25913 7.25913 7.26860 7.27366 7.27366 7.30065 8.73743 8.73743 8.74176 8.74176 8.82702 8.82702 8.89754 8.89754 9.14108 9.20970 34.36909 34.36909 34.54341 38.03645 39.07737 39.07737 39.50850 45.25376 58.32651 58.49931 109.03179 125.33637 1-SG. Mulliken charges: 1 1 2 3 4 In Xe F F 1.173045 0.750873 -0.437124 -0.486795 1.00000 0.0000 0.0000 -2.5718 2.5718 -50.4785 -50.4785 -68.6624 0.0000 0.0000 0.0000 6.0613 6.0613 -12.1226 0.0000 0.0000 0.0000 0.0000 0.0000 -5.6434 0.0000 0.0000 -8.1940 0.0000 0.0000 -8.1940 0.0000 -48.2056 -48.2056 -1614.6259 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -16.0685 -206.0951 -206.0951 0.0000 0.0000 0.0000 (SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PHI)|(PHI)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(PHI)|(PHI)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PI)|(PI)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(DLTA)|(DLTA)|(PHI)|(PHI)|(SG)|(PI)|(PI)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PI)|(PI)|(PI)|(PI)|(SG)|(PHI)|(PHI)|(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)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(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=-716.0774556 MP2=-717.3984645 MP3=-717.3254703 MP4D=-717.355222 MP4DQ=-717.33904 MP4SDQ=-717.3599197 CCSD=-717.3489387 CCSD(T)=-717.3887945 RMSD=8.153e-09 PG=C*V [C*(F1In1Xe1F1)] 1 2.824073 2 1.988863 1 179.99999879 1 1.888312 2 179.99999915 3 0. 0