Gaussian 16 5-Jul-2021 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 5 CS[SG(F2TlXe)] RCCSD(T)-FC Gen SP #CCSD(T)/gen pseudo=read 3.44147 3.31291 1.40459 95.56161 68.31593 0. 373.67310639999994 AuxInfo=1/0/N:3,4;1;2/E:(1,2);;/rA:4nTlXeFF/rB:s1;;s3;/rC:3.4415,0,0;;3.7625,3.2973,0;2.4132,2.9073,0;/R:/0/N:3,4;1,2/E:(1,2); g16 /LUSTRE/software/intel/g16/l1.exe "/scratch/cerpa/XeTlF2-4-8469811.kukulcan/Gau-29755.inp" -scrdir="/scratch/cerpa/XeTlF2-4-8469811.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 81 21 F and up 2 2 2 2 5.6263990 5.5489520 2.8749460 2.8214510 15.82548800 21.10402100 2.91512700 3.89690300 0.00000000 0.00000000 0.00000000 0.00000000 S - F 2 2 2 2 2 2 12.1678050 8.2949090 5.6263990 5.5489520 2.8749460 2.8214510 281.28466300 62.43425100 -15.82548800 -21.10402100 -2.91512700 -3.89690300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 2 2 2 2 7.1514920 5.1728650 9.8910720 9.0033910 5.6263990 5.5489520 2.8749460 2.8214510 4.63340800 9.34175600 72.29925300 144.55803700 -15.82548800 -21.10402100 -2.91512700 -3.89690300 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 7.1302180 6.9269060 5.4175700 5.1386810 5.6263990 5.5489520 2.8749460 2.8214510 35.94303900 53.90959300 10.38193900 15.58382200 -15.82548800 -21.10402100 -2.91512700 -3.89690300 0.00000000 0.00000000 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 0 373.67310639999994 AuxInfo=1/0/N:3,4;1;2/E:(1,2);;/rA:4nTlXeFF/rB:s1;;s3;/rC:;0,0,3.4415;3.2973,0,-.3211;2.9073,0,1.0283;/R:/0/N:3,4;1,2/E:(1,2); 0.000000 3.441474 0.000000 3.312908 5.002902 0.000000 3.083758 3.778329 1.404587 0.000000 F2TlXe(1+) CS 2 CS 2 C1 1 0 0 0 0 373.67310639999994 AuxInfo=1/0/N:3,4;1;2/E:(1,2);;/rA:4nTlXeFF/rB:s1;;s3;/rC:0,1.3082,0;-.9602,-1.9966,0;3.256,.6966,0;2.5049,-.4904,0;/R:/0/N:3,4;1,2/E:(1,2); 1.6176240 0.4958480 0.3795156 = 3.34D-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 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A') (A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A') 14 -698.395625651 0.4781421363e-01 0.2273196604e+00 0.4781421363e-01 -0.2379279481e+00 -0.9945450722e+00 -0.2379279481e+00 0.1150194804e+01 -0.1470400968e+01 -0.69986602661984e+03 Iterations= 50 Convergence= 0.100D-06 Produce multiple copies of IABC intergrals Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 702 NAB= 351 NAA= 0 NBB= 0. MP4(R+Q)= 0.15541852D-01 E3= 0.88639983D-01 EUMP3= -0.69977738664D+03 E4(DQ)= -0.21305731D-01 UMP4(DQ)= -0.69979869237D+03 E4(SDQ)= -0.33830037D-01 UMP4(SDQ)= -0.69981121667D+03 DE(Corr)= -1.3659192 E(Corr)= -699.76154489 NORM(A)= 0.11371772D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 702 NAB= 351 NAA= 0 NBB= 0. DE(Corr)= -1.4050955 E(CORR)= -699.80072119 Delta=-3.92D-02 NORM(A)= 0.11487032D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 702 NAB= 351 NAA= 0 NBB= 0. DE(Corr)= -1.4054648 E(CORR)= -699.80109041 Delta=-3.69D-04 NORM(A)= 0.11508356D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 702 NAB= 351 NAA= 0 NBB= 0. DE(Corr)= -1.4074719 E(CORR)= -699.80309751 Delta=-2.01D-03 NORM(A)= 0.11514180D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 702 NAB= 351 NAA= 0 NBB= 0. DE(Corr)= -1.4076330 E(CORR)= -699.80325866 Delta=-1.61D-04 NORM(A)= 0.11515329D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 702 NAB= 351 NAA= 0 NBB= 0. DE(Corr)= -1.4076583 E(CORR)= -699.80328394 Delta=-2.53D-05 NORM(A)= 0.11515314D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 702 NAB= 351 NAA= 0 NBB= 0. DE(Corr)= -1.4076644 E(CORR)= -699.80329006 Delta=-6.11D-06 NORM(A)= 0.11515303D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 702 NAB= 351 NAA= 0 NBB= 0. DE(Corr)= -1.4076594 E(CORR)= -699.80328503 Delta= 5.03D-06 NORM(A)= 0.11515320D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 702 NAB= 351 NAA= 0 NBB= 0. DE(Corr)= -1.4076594 E(CORR)= -699.80328508 Delta=-5.15D-08 NORM(A)= 0.11515331D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 702 NAB= 351 NAA= 0 NBB= 0. DE(Corr)= -1.4076608 E(CORR)= -699.80328650 Delta=-1.42D-06 NORM(A)= 0.11515354D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 702 NAB= 351 NAA= 0 NBB= 0. DE(Corr)= -1.4076610 E(CORR)= -699.80328670 Delta=-2.00D-07 NORM(A)= 0.11515364D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 702 NAB= 351 NAA= 0 NBB= 0. DE(Corr)= -1.4076617 E(CORR)= -699.80328733 Delta=-6.30D-07 NORM(A)= 0.11515370D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 702 NAB= 351 NAA= 0 NBB= 0. DE(Corr)= -1.4076619 E(CORR)= -699.80328754 Delta=-2.07D-07 NORM(A)= 0.11515373D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 702 NAB= 351 NAA= 0 NBB= 0. DE(Corr)= -1.4076620 E(CORR)= -699.80328760 Delta=-6.59D-08 NORM(A)= 0.11515372D+01 Wavefunction amplitudes converged. E(Corr)= -699.80328760 Dominant configurations: *********************** Spin Case I J A B Value ABAB 26 26 36 36 -0.147078D+00 Largest amplitude= 1.47D-01 Time for triples= 2437.60 seconds. T4(CCSD)= -0.37404440D-01 T5(CCSD)= 0.19923855D-02 CCSD(T)= -0.69983869966D+03 PT3629.300S Mon Jul 5 15:17:18 2021 1-A'. -26.59201 -26.59106 -8.56151 -6.29583 -6.29485 -6.29484 -5.88461 -3.70981 -3.70977 -3.70917 -2.82629 -2.82586 -2.82586 -2.82476 -2.82476 -1.93226 -1.65772 -1.17175 -1.08406 -1.08356 -1.08298 -1.08285 -1.08280 -0.97813 -0.97473 -0.91590 -0.82928 -0.82727 -0.68446 -0.61362 -0.61347 -0.60334 -0.16042 -0.14734 -0.13795 -0.06938 -0.00511 -0.00130 0.00312 0.07204 0.08030 0.08306 0.08597 0.11580 0.14190 0.17748 0.17844 0.19237 0.20428 0.20630 0.26169 0.26175 0.26304 0.51808 0.51893 0.52475 0.53027 0.53904 0.54927 0.56100 0.59887 0.60101 0.61711 0.64129 0.67340 0.67944 0.68075 0.69534 0.78810 0.81483 0.83796 0.85226 0.85231 0.87805 0.89299 0.94617 0.98927 0.99104 0.99256 0.99275 0.99815 1.00091 1.04372 1.04801 1.41454 1.42075 1.47052 1.53103 1.54023 1.57760 1.60115 1.66522 1.71397 1.72012 1.93455 1.94635 2.14268 2.15173 2.17571 2.18658 2.19188 2.20024 2.20393 2.23341 2.25763 2.30475 2.63829 2.64820 2.69853 2.84729 3.31382 3.34170 3.40929 3.47882 3.47938 3.47985 3.48044 3.48428 3.48653 3.50152 3.52799 3.57058 3.81395 3.89725 4.94661 4.98041 6.71541 6.71658 6.73472 6.97971 6.97998 7.15222 7.15268 7.18117 7.18139 7.27415 7.27441 7.64451 7.64570 8.17953 8.53728 8.53919 8.54862 8.56786 8.69409 8.69978 9.13211 9.19509 9.19986 10.33036 34.50088 34.50647 34.53510 35.03147 35.99439 36.03633 36.05670 45.13442 57.91054 58.55698 109.14200 129.28913 1-A'. Mulliken charges: 1 1 2 3 4 Tl Xe F F 0.889764 0.092634 0.027473 -0.009871 1.00000 -0.1424 3.9857 0.0000 3.9882 -53.0207 -43.5706 -55.9254 2.5145 0.0000 0.0000 -2.1818 7.2683 -5.0865 2.5145 0.0000 0.0000 1.3018 64.1980 0.0000 -6.7461 23.1404 0.0000 -2.2104 23.4398 0.0000 0.0000 -635.1815 -853.0593 -57.6503 -147.7076 0.0000 -143.9023 0.0000 0.0000 0.0000 -249.1941 -121.8908 -159.6036 0.0000 0.0000 -53.8564 (A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A') (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A') GINC-NODE15 CERPA 2021-07-05T00:00:00.000 0 Def2-TZVP 1 1 Version=EM64L-G16RevB.01 State=1-A' HF=-698.3956257 MP2=-699.8660266 MP3=-699.7773866 MP4D=-699.8142342 MP4DQ=-699.7986924 MP4SDQ=-699.8112167 CCSD=-699.8032876 CCSD(T)=-699.8386997 RMSD=8.950e-09 PG=CS [SG(F2Tl1Xe1)] 1 3.44147357 1 3.31290781 2 95.56160855 3 1.4045872 1 68.31592849 2 0. 0