Gaussian 16 6-Jul-2021 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 7 CS[SG(F2InXe2)] RCCSD(T)-FC Gen SP #CCSD(T)/gen pseudo=read 3.60204 2.28879 2.12531 1.92062 81.37098 178.17605 179.94063 0. 0. 415.40080639999996 AuxInfo=1/0/N:3,5,4;1;2/E:(1,2);;/rA:5nIn2XeF2XeF/rB:s1;s1;s3;s4;/rC:3.602,0,0;;3.2586,2.2629,0;2.873,4.3529,0;2.5226,6.2413,0;/R:/0/N:5,3,1,2,4/CRV:2.2,3.2 g16 /LUSTRE/software/intel/g16/l1.exe "/scratch/cerpa/Xe2InF2-4-8469859.kukulcan/Gau-6418.inp" -scrdir="/scratch/cerpa/Xe2InF2-4-8469859.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 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 9 No pseudopotential on this center. 5 5 5 1.00e+00 60 F 0 0 0 0 0 415.40080639999996 AuxInfo=1/0/N:3,5,4;1;2/E:(1,2);;/rA:5nIn2XeF2XeF/rB:s1;s1;s3;s4;/rC:;0,0,3.602;2.2629,0,.3434;4.3529,0,.729;6.2413,0,1.0794;/R:/0/N:5,3,1,2,4/CRV:2.2,3.2 0.000000 3.602036 0.000000 2.288790 3.967283 0.000000 4.413545 5.215585 2.125314 0.000000 6.333959 6.731834 4.045933 1.920620 0.000000 F2InXe2(1+) CS 2 CS 2 C1 1 0 0 0 0 0 415.40080639999996 AuxInfo=1/0/N:3,5,4;1;2/E:(1,2);;/rA:5nIn2XeF2XeF/rB:s1;s1;s3;s4;/rC:-2.2033,.5504,0;-.7186,-2.7314,0;0,1.1702,0;2.0632,1.6804,0;3.9281,2.1394,0;/R:/0/N:5,3,1,2,4/CRV:2.2,3.2 0.6687898 0.2267468 0.1693353 = 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 (A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A') (A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A') 13 -1044.42168982 0.5958162937e-01 0.2724916165e+00 0.5958162937e-01 -0.3102148475e+00 -0.1221973127e+01 -0.3102148475e+00 0.1179684227e+01 -0.1842402822e+01 -0.10462640926446e+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)= 0.16236680D-01 E3= 0.10541765D+00 EUMP3= -0.10461586750D+04 E4(DQ)= -0.23337593D-01 UMP4(DQ)= -0.10461820126D+04 E4(SDQ)= -0.40460957D-01 UMP4(SDQ)= -0.10461991360D+04 DE(Corr)= -1.7198214 E(Corr)= -1046.1415112 NORM(A)= 0.11682659D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 992 NAB= 496 NAA= 0 NBB= 0. DE(Corr)= -1.7660581 E(CORR)= -1046.1877479 Delta=-4.62D-02 NORM(A)= 0.11803232D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 992 NAB= 496 NAA= 0 NBB= 0. DE(Corr)= -1.7628235 E(CORR)= -1046.1845134 Delta= 3.23D-03 NORM(A)= 0.11833801D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 992 NAB= 496 NAA= 0 NBB= 0. DE(Corr)= -1.7660153 E(CORR)= -1046.1877051 Delta=-3.19D-03 NORM(A)= 0.11846583D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 992 NAB= 496 NAA= 0 NBB= 0. DE(Corr)= -1.7663534 E(CORR)= -1046.1880432 Delta=-3.38D-04 NORM(A)= 0.11850124D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 992 NAB= 496 NAA= 0 NBB= 0. DE(Corr)= -1.7663847 E(CORR)= -1046.1880745 Delta=-3.13D-05 NORM(A)= 0.11851099D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 992 NAB= 496 NAA= 0 NBB= 0. DE(Corr)= -1.7663914 E(CORR)= -1046.1880812 Delta=-6.70D-06 NORM(A)= 0.11851163D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 992 NAB= 496 NAA= 0 NBB= 0. DE(Corr)= -1.7663974 E(CORR)= -1046.1880872 Delta=-5.99D-06 NORM(A)= 0.11851211D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 992 NAB= 496 NAA= 0 NBB= 0. DE(Corr)= -1.7663884 E(CORR)= -1046.1880782 Delta= 8.99D-06 NORM(A)= 0.11851202D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 992 NAB= 496 NAA= 0 NBB= 0. DE(Corr)= -1.7663935 E(CORR)= -1046.1880833 Delta=-5.08D-06 NORM(A)= 0.11851204D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 992 NAB= 496 NAA= 0 NBB= 0. DE(Corr)= -1.7663909 E(CORR)= -1046.1880807 Delta= 2.59D-06 NORM(A)= 0.11851205D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 992 NAB= 496 NAA= 0 NBB= 0. DE(Corr)= -1.7663919 E(CORR)= -1046.1880818 Delta=-1.07D-06 NORM(A)= 0.11851206D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 992 NAB= 496 NAA= 0 NBB= 0. DE(Corr)= -1.7663919 E(CORR)= -1046.1880817 Delta= 1.70D-08 NORM(A)= 0.11851207D+01 Wavefunction amplitudes converged. E(Corr)= -1046.1880817 Largest amplitude= 6.58D-02 Time for triples= 10542.20 seconds. T4(CCSD)= -0.46770388D-01 T5(CCSD)= 0.33062298D-02 CCSD(T)= -0.10462315459D+04 PT13467.500S Tue Jul 6 00:51:29 2021 1-A'. -26.45923 -26.43394 -8.69133 -8.53913 -6.43776 -6.41730 -6.41730 -6.27325 -6.27259 -6.27259 -5.56548 -3.81893 -3.81877 -3.81663 -2.97197 -2.96226 -2.96226 -2.93976 -2.93976 -2.80367 -2.80338 -2.80338 -2.80264 -2.80264 -1.73229 -1.71121 -1.25034 -1.20435 -1.20408 -1.20214 -1.20204 -1.20183 -1.14868 -0.89379 -0.83296 -0.83290 -0.80325 -0.80286 -0.74332 -0.66494 -0.66486 -0.61117 -0.59283 -0.59250 -0.52981 -0.14520 -0.12914 -0.11334 -0.07026 0.00861 0.01456 0.03417 0.09223 0.09557 0.10078 0.11524 0.12513 0.14279 0.14741 0.14966 0.15712 0.16180 0.19279 0.19543 0.20860 0.21231 0.21853 0.22189 0.22462 0.24064 0.27380 0.27545 0.28736 0.30753 0.50994 0.52211 0.53109 0.53828 0.60126 0.63712 0.64388 0.66119 0.66377 0.67213 0.70629 0.71540 0.71774 0.81003 0.81684 0.82167 0.87412 0.88371 0.88376 0.90527 0.90528 0.93641 0.98993 0.99326 1.00364 1.00600 1.01021 1.01033 1.01346 1.01362 1.01513 1.03037 1.03307 1.04110 1.05695 1.06749 1.08751 1.15515 1.32637 1.32702 1.42274 1.42822 1.43941 1.44581 1.45692 1.49587 1.52743 1.53239 1.54510 1.55063 1.55972 1.59338 1.60751 1.66030 1.70243 2.09879 2.10161 2.11834 2.11837 2.16527 2.16962 2.25245 2.25288 2.29725 2.30583 2.30733 2.34806 2.39678 2.42795 2.44513 2.56314 2.66753 2.99299 3.36168 3.36171 3.37616 3.37616 3.43419 3.43839 3.43873 3.50051 3.50086 3.50164 3.50166 3.50472 3.50759 3.51655 3.55720 3.55952 3.59415 3.60982 3.74033 4.02439 4.15630 4.43105 4.95518 5.03697 7.21901 7.21917 7.22013 7.22014 7.22699 7.22721 7.24648 7.24651 7.24666 7.24666 7.26058 7.26088 7.27960 7.37329 8.71041 8.71044 8.71965 8.72086 8.79753 8.79898 8.82818 8.82950 9.05730 9.23282 34.37693 34.37884 34.52155 34.52755 34.54786 34.56379 38.06784 39.17372 39.21750 39.31039 45.09597 45.13413 58.30117 58.39071 109.02604 109.16074 125.41167 1-A'. Mulliken charges: 1 1 2 3 4 5 In Xe F Xe F 0.842598 0.063468 -0.640862 1.106804 -0.372008 1.00000 -3.2281 2.7986 0.0000 4.2723 -64.8934 -68.1409 -78.4232 1.1060 0.0000 0.0000 5.5924 2.3449 -7.9374 1.1060 0.0000 0.0000 -71.4898 -0.8164 0.0000 -7.6199 6.1158 0.0000 -6.9643 4.7103 0.0000 -0.0000 -1936.3021 -1774.3750 -87.1541 -544.8160 0.0000 -444.3977 0.0000 0.0000 0.0000 -627.5096 -311.7177 -323.2807 0.0000 0.0000 -150.7655 (A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A') (A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(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 2021-07-06T00:00:00.000 0 Def2-TZVP 1 1 Version=EM64L-G16RevB.01 State=1-A' HF=-1044.4216898 MP2=-1046.2640926 MP3=-1046.158675 MP4D=-1046.1982493 MP4DQ=-1046.1820126 MP4SDQ=-1046.199136 CCSD=-1046.1880817 CCSD(T)=-1046.2315459 RMSD=3.413e-09 PG=CS [SG(F2In1Xe2)] 1 3.6020361 1 2.28878961 2 81.37097988 3 2.12531378 1 178.17604971 2 0.00000085 0 4 1.92061993 3 179.94062913 1 0.00000085 0