Gaussian 16 5-Jul-2021 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 4 C2V[C2(InXeXe),SGV(F2)] RCCSD(T)-FC Gen SP #CCSD(T)/gen pseudo=read 2.8602 1.86985 1.86985 3.95039 101.13156 101.13156 180. 180. 90. 415.40080639999996 AuxInfo=1/1/N:3;4;2;1,5/E:;;;(1,2)/rA:5nXeInFFXe/rB:s1;s2;s2;s1;/rC:;2.8602,0,0;3.2212,1.8347,0;3.2212,-1.8347,0;-3.9504,0,0;/R:/0/N:3,4,2,5,1/E:(1,2) g16 /LUSTRE/software/intel/g16/l1.exe "/scratch/cerpa/Xe2InF2-1-8469856.kukulcan/Gau-5779.inp" -scrdir="/scratch/cerpa/Xe2InF2-1-8469856.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 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 3 9 No pseudopotential on this center. 4 9 No pseudopotential on this center. 5 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 5 5 4 1.56e+00 60 F 0 0 0 0 0 415.40080639999996 AuxInfo=1/1/N:3;4;2;1,5/E:;;;(1,2)/rA:5nXeInFFXe/rB:s1;s2;s2;s1;/rC:;0,0,2.8602;1.8347,0,3.2212;-1.8347,0,3.2212;0,0,-3.9504;/R:/0/N:3,4,2,5,1/E:(1,2) 0.000000 2.860199 0.000000 3.707035 1.869846 0.000000 3.707035 1.869846 3.669336 0.000000 3.950390 6.810589 7.402544 7.402544 0.000000 F2InXe2(1+) C2V 4 C2V 4 C2 2 0 0 0 0 0 415.40080639999996 AuxInfo=1/1/N:3;4;2;1,5/E:;;;(1,2)/rA:5nXeInFFXe/rB:s1;s2;s2;s1;/rC:0,0,-.0868;0,0,-2.947;0,1.8347,-3.308;0,-1.8347,-3.308;0,0,3.8636;/R:/0/N:3,4,2,5,1/E:(1,2) 3.9514376 0.1494792 0.1440306 = 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 (A1)|(B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B1)|(B2)|(A2)|(A1)|(A1)|(B2)|(B1)|(A2)|(A1)|(A1)|(B2)|(A1)|(A1)|(A1)|(B2)|(A2)|(A1)|(B1)|(A1)|(B2)|(A1)|(B1)|(A2)|(B2)|(A1)|(B1)|(B2)|(B1)|(B2)|(A1) (A1)|(B1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B1)|(A1)|(B2)|(A2)|(A1)|(A1)|(B1)|(B2)|(B2)|(A1)|(A1)|(A2)|(B1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(B2)|(B1)|(A1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B1)|(B2)|(A1)|(B2)|(A2)|(A1)|(A1)|(B1)|(B2)|(A2)|(A1)|(B2)|(B1)|(B1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B1)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(B1)|(B2)|(A2)|(A1)|(A1)|(B1)|(A1)|(B2)|(A1)|(B1)|(A2)|(B2)|(A1)|(B2)|(A2)|(A1)|(B1)|(B1)|(A2)|(B2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A2)|(A2)|(A1)|(B1)|(B2)|(B1)|(B2)|(A1)|(A1)|(B1)|(B2)|(B1)|(A1)|(A2)|(A1)|(B2)|(B2)|(A1)|(A1)|(B2)|(A1)|(A1)|(B1)|(A1)|(A2)|(B2)|(B1)|(A1)|(A2)|(B2)|(A2)|(A1)|(B1)|(B2)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(A2)|(B2)|(A1)|(B1)|(B2)|(A1)|(B1)|(B2)|(B1)|(A1)|(B2)|(A1)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(B2)|(A1)|(A1)|(A1)|(A1) 13 -1044.52689158 0.5990168510e-01 0.2535457704e+00 0.5990168510e-01 -0.3090815992e+00 -0.1197613948e+01 -0.3090815992e+00 0.1171899800e+01 -0.1815777147e+01 -0.10463426687294e+04 Iterations= 50 Convergence= 0.100D-06 Produce multiple copies of IABC intergrals Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 992 NAB= 496 NAA= 0 NBB= 0. MP4(R+Q)= 0.11913977D-01 E3= 0.10602733D+00 EUMP3= -0.10462366414D+04 E4(DQ)= -0.26204903D-01 UMP4(DQ)= -0.10462628463D+04 E4(SDQ)= -0.42448647D-01 UMP4(SDQ)= -0.10462790900D+04 DE(Corr)= -1.6966854 E(Corr)= -1046.2235769 NORM(A)= 0.11602456D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 992 NAB= 496 NAA= 0 NBB= 0. DE(Corr)= -1.7404631 E(CORR)= -1046.2673547 Delta=-4.38D-02 NORM(A)= 0.11707243D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 992 NAB= 496 NAA= 0 NBB= 0. DE(Corr)= -1.7376131 E(CORR)= -1046.2645047 Delta= 2.85D-03 NORM(A)= 0.11742403D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 992 NAB= 496 NAA= 0 NBB= 0. DE(Corr)= -1.7406971 E(CORR)= -1046.2675887 Delta=-3.08D-03 NORM(A)= 0.11759421D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 992 NAB= 496 NAA= 0 NBB= 0. DE(Corr)= -1.7411054 E(CORR)= -1046.2679970 Delta=-4.08D-04 NORM(A)= 0.11764274D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 992 NAB= 496 NAA= 0 NBB= 0. DE(Corr)= -1.7411469 E(CORR)= -1046.2680385 Delta=-4.15D-05 NORM(A)= 0.11765478D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 992 NAB= 496 NAA= 0 NBB= 0. DE(Corr)= -1.7411543 E(CORR)= -1046.2680459 Delta=-7.40D-06 NORM(A)= 0.11765518D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 992 NAB= 496 NAA= 0 NBB= 0. DE(Corr)= -1.7411537 E(CORR)= -1046.2680453 Delta= 5.85D-07 NORM(A)= 0.11765585D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 992 NAB= 496 NAA= 0 NBB= 0. DE(Corr)= -1.7411501 E(CORR)= -1046.2680417 Delta= 3.61D-06 NORM(A)= 0.11765581D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 992 NAB= 496 NAA= 0 NBB= 0. DE(Corr)= -1.7411529 E(CORR)= -1046.2680445 Delta=-2.80D-06 NORM(A)= 0.11765581D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 992 NAB= 496 NAA= 0 NBB= 0. DE(Corr)= -1.7411516 E(CORR)= -1046.2680432 Delta= 1.26D-06 NORM(A)= 0.11765589D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 992 NAB= 496 NAA= 0 NBB= 0. DE(Corr)= -1.7411527 E(CORR)= -1046.2680443 Delta=-1.08D-06 NORM(A)= 0.11765594D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 992 NAB= 496 NAA= 0 NBB= 0. DE(Corr)= -1.7411527 E(CORR)= -1046.2680443 Delta=-3.23D-09 NORM(A)= 0.11765597D+01 Wavefunction amplitudes converged. E(Corr)= -1046.2680443 Largest amplitude= 7.18D-02 Time for triples= 4053.63 seconds. T4(CCSD)= -0.44681705D-01 T5(CCSD)= 0.38866909D-02 CCSD(T)= -0.10463088393D+04 PT5700.600S Mon Jul 5 23:39:15 2021 1-A1. -26.45790 -26.45789 -8.64359 -8.50880 -6.37957 -6.37615 -6.37576 -6.24275 -6.24238 -6.24238 -5.68095 -3.94470 -3.94185 -3.93153 -2.91041 -2.90901 -2.90857 -2.90480 -2.90479 -2.77313 -2.77297 -2.77296 -2.77255 -2.77255 -1.73897 -1.72297 -1.33615 -1.33200 -1.32524 -1.32110 -1.31237 -1.24869 -1.11865 -0.84629 -0.82113 -0.82046 -0.81776 -0.80129 -0.79928 -0.70959 -0.68744 -0.68405 -0.56645 -0.56354 -0.56346 -0.19867 -0.14896 -0.09298 -0.04494 -0.02046 -0.01852 0.04085 0.05092 0.06447 0.07972 0.09479 0.11244 0.11553 0.13371 0.16123 0.16798 0.19031 0.21336 0.21437 0.21457 0.22966 0.24842 0.24849 0.25037 0.26390 0.26765 0.26852 0.29653 0.32524 0.44728 0.45030 0.50120 0.55707 0.59581 0.61063 0.62228 0.63094 0.64736 0.65262 0.66612 0.68250 0.77030 0.77247 0.79255 0.81217 0.84107 0.89948 0.90456 0.91463 0.91748 0.92007 0.92647 0.93422 0.93624 0.97392 1.00285 1.04021 1.04032 1.04115 1.04115 1.04272 1.04272 1.04375 1.07529 1.10887 1.11889 1.21824 1.27395 1.36733 1.38952 1.44673 1.45312 1.45408 1.47154 1.47999 1.52969 1.54063 1.54786 1.57758 1.57763 1.61885 1.63217 1.63476 1.74388 2.05335 2.06226 2.10176 2.11546 2.17640 2.21915 2.22192 2.27514 2.27859 2.29826 2.33469 2.33580 2.46274 2.50935 2.56030 2.73814 2.87547 3.09698 3.40222 3.40229 3.40240 3.40642 3.44099 3.44844 3.50745 3.52572 3.53081 3.53081 3.53091 3.53094 3.53148 3.53148 3.53510 3.57732 3.60209 3.65053 3.88918 4.02975 4.28507 4.29922 4.84427 5.05987 7.21425 7.21478 7.22472 7.22817 7.23054 7.23098 7.23222 7.23358 7.23358 7.23450 7.23456 7.23782 7.24417 7.25345 8.70857 8.71444 8.73005 8.73973 8.82240 8.88636 8.93266 8.95879 9.18691 9.20875 34.42978 34.43653 34.54597 34.54607 34.55718 34.56922 38.19228 39.07167 39.16145 39.71816 45.04259 45.22223 58.43329 58.49276 109.08449 109.17383 125.38073 1-A1. Mulliken charges: 1 1 2 3 4 5 Xe In F F Xe 0.264839 1.635025 -0.457924 -0.457924 0.015983 1.00000 0.0000 -0.0000 -7.0547 7.0547 -75.8054 -91.6796 -47.3320 -0.0000 -0.0000 -0.0000 -4.1998 -20.0739 24.2737 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -87.6800 0.0000 -0.0000 -23.1548 0.0000 -0.0000 28.4424 0.0000 -78.6165 -329.0023 -3595.9311 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -62.7346 -651.1201 -854.8062 0.0000 -0.0000 -0.0000 (A1)|(B1)|(A1)|(B2)|(A1)|(B1)|(B2)|(B1)|(A1)|(A1)|(A2)|(A1)|(B1)|(B2)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(A1)|(A1)|(A2)|(B1)|(B2)|(B1)|(A1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A2)|(B1)|(A1)|(B1)|(B2)|(A1)|(B2)|(A2)|(B1)|(A1)|(A1)|(A1)|(A2)|(B2)|(A1)|(B1)|(B2)|(A2)|(B1)|(B2)|(B1)|(B1)|(B2)|(A1)|(A2)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B1)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(B1)|(A1)|(B2)|(A2)|(A1)|(B1)|(A1)|(B2)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B1)|(B1)|(A2)|(A1)|(A2)|(B2)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(B2)|(B1)|(A2)|(A1)|(B1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B1)|(B2)|(B1)|(B2)|(A1)|(A1)|(A2)|(B2)|(B2)|(A1)|(A1)|(B2)|(A1)|(A1)|(B1)|(A1)|(A2)|(B2)|(A2)|(A1)|(B2)|(A2)|(B1)|(B1)|(A1)|(B2)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(A2)|(B2)|(A1)|(B1)|(B2)|(A1)|(B1)|(B2)|(B1)|(B2)|(A1)|(A1)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(B2)|(A1)|(A1)|(A1)|(A1) (B2)|(A1)|(A1)|(A1)|(A1)|(B1)|(B2)|(A1)|(B1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(A1)|(B1)|(B2)|(A2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A2)|(B2)|(A1)|(A1)|(A1)|(A1)|(B2)|(A1)|(B1)|(A2)|(B2)|(A1)|(B1)|(B2)|(A1)|(B1)|(B2) GINC-NODE15 CERPA 2021-07-05T00:00:00.000 0 Def2-TZVP 1 1 Version=EM64L-G16RevB.01 State=1-A1 HF=-1044.5268916 MP2=-1046.3426687 MP3=-1046.2366414 MP4D=-1046.2747603 MP4DQ=-1046.2628463 MP4SDQ=-1046.27909 CCSD=-1046.2680443 CCSD(T)=-1046.3088393 RMSD=3.086e-09 PG=C02V [C2(In1Xe1Xe1),SGV(F2)] 1 2.860199 2 1.86984639 1 101.13155561 2 1.86984639 1 101.13155561 3 180. 0 1 3.95039 2 180. 3 90. 0