Gaussian 16 21-Nov-2021 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 5 CS[SG(F2GaXe)] UCCSD(T)-FC Gen SP # CCSD(T)/gen pseudo=read 1.73455 1.86486 2.38672 99.62797 124.38027 0. 239.0128064 AuxInfo=1/1/N:3,4;2;1/rA:4nGa2FF2Xe/rB:s1;s1;s3;/rC:1.7346,0,0;;2.0464,1.8386,0;.3298,3.4968,0;/R:/0/N:2,3,1,4/CRV:2.2,3.2 g16 /LUSTRE/software/intel/g16/l1.exe "/scratch/cerpa/F2XeGa-T1-SP-8564762.kukulcan/Gau-14934.inp" -scrdir="/scratch/cerpa/F2XeGa-T1-SP-8564762.kukulcan/" NprocShared=4 Mem=28GB # 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 31 No pseudopotential on this center. 2 9 No pseudopotential on this center. 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 4 4 4 1.00e+00 60 F 0 0 0 0 239.0128064 AuxInfo=1/1/N:3,4;2;1/rA:4nGa2FF2Xe/rB:s1;s1;s3;/rC:;0,0,1.7346;1.8386,0,-.3119;3.4968,0,1.4047;/R:/0/N:2,3,1,4/CRV:2.2,3.2 0.000000 1.734552 0.000000 1.864856 2.751065 0.000000 3.768393 3.512309 2.386718 0.000000 F2GaXe(1+,3) CS 2 CS 2 C1 1 0 0 0 0 239.0128064 AuxInfo=1/1/N:3,4;2;1/rA:4nGa2FF2Xe/rB:s1;s1;s3;/rC:1.8636,1.1151,0;2.0914,-.6044,0;0,1.1829,0;-1.4184,-.7366,0;/R:/0/N:2,3,1,4/CRV:2.2,3.2 7.8292870 0.7095447 0.6505842 = 6.28D-02 ExpMax= 4.36D+05 ExpMxC= 4.21D+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') 19 -2450.19282357 2.0150 0.3808098122e-01 0.1610930938e+00 0.3519655438e-01 -0.2023448512e+00 -0.8138442427e+00 -0.1856908695e+00 0.1111022335e+01 -0.1201879963e+01 -0.24513947035342e+04 Iterations= 50 Convergence= 0.100D-06 Produce multiple copies of IABC intergrals Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 1430 NAB= 483 NAA= 253 NBB= 210. E(PMP3)= -0.24513343013D+04 MP4(R+Q)= 0.69875623D-02 E3= 0.61299134D-01 EUMP3= -0.24513334044D+04 E4(DQ)= -0.17886850D-01 UMP4(DQ)= -0.24513512913D+04 E4(SDQ)= -0.33467499D-01 UMP4(SDQ)= -0.24513668719D+04 DE(Corr)= -1.1323767 E(Corr)= -2451.3252003 NORM(A)= 0.11057857D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 1430 NAB= 483 NAA= 253 NBB= 210. DE(Corr)= -1.1645379 E(CORR)= -2451.3573615 Delta=-3.22D-02 NORM(A)= 0.11142984D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 1430 NAB= 483 NAA= 253 NBB= 210. DE(Corr)= -1.1628871 E(CORR)= -2451.3557107 Delta= 1.65D-03 NORM(A)= 0.11178769D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 1430 NAB= 483 NAA= 253 NBB= 210. DE(Corr)= -1.1654440 E(CORR)= -2451.3582676 Delta=-2.56D-03 NORM(A)= 0.11196923D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 1430 NAB= 483 NAA= 253 NBB= 210. DE(Corr)= -1.1658357 E(CORR)= -2451.3586592 Delta=-3.92D-04 NORM(A)= 0.11206656D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 1430 NAB= 483 NAA= 253 NBB= 210. DE(Corr)= -1.1659293 E(CORR)= -2451.3587528 Delta=-9.36D-05 NORM(A)= 0.11210696D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 1430 NAB= 483 NAA= 253 NBB= 210. DE(Corr)= -1.1659647 E(CORR)= -2451.3587883 Delta=-3.54D-05 NORM(A)= 0.11211729D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 1430 NAB= 483 NAA= 253 NBB= 210. DE(Corr)= -1.1659601 E(CORR)= -2451.3587837 Delta= 4.60D-06 NORM(A)= 0.11212213D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 1430 NAB= 483 NAA= 253 NBB= 210. DE(Corr)= -1.1659564 E(CORR)= -2451.3587799 Delta= 3.73D-06 NORM(A)= 0.11212250D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 1430 NAB= 483 NAA= 253 NBB= 210. DE(Corr)= -1.1659609 E(CORR)= -2451.3587845 Delta=-4.56D-06 NORM(A)= 0.11212401D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 1430 NAB= 483 NAA= 253 NBB= 210. DE(Corr)= -1.1659599 E(CORR)= -2451.3587835 Delta= 1.03D-06 NORM(A)= 0.11212491D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 1430 NAB= 483 NAA= 253 NBB= 210. DE(Corr)= -1.1659645 E(CORR)= -2451.3587881 Delta=-4.61D-06 NORM(A)= 0.11212688D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 1430 NAB= 483 NAA= 253 NBB= 210. DE(Corr)= -1.1659663 E(CORR)= -2451.3587898 Delta=-1.76D-06 NORM(A)= 0.11212839D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 1430 NAB= 483 NAA= 253 NBB= 210. DE(Corr)= -1.1659668 E(CORR)= -2451.3587904 Delta=-5.67D-07 NORM(A)= 0.11212964D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 1430 NAB= 483 NAA= 253 NBB= 210. DE(Corr)= -1.1659686 E(CORR)= -2451.3587921 Delta=-1.75D-06 NORM(A)= 0.11213053D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 1430 NAB= 483 NAA= 253 NBB= 210. DE(Corr)= -1.1659690 E(CORR)= -2451.3587926 Delta=-4.71D-07 NORM(A)= 0.11213108D+01 Iteration Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 1430 NAB= 483 NAA= 253 NBB= 210. DE(Corr)= -1.1659696 E(CORR)= -2451.3587931 Delta=-5.07D-07 NORM(A)= 0.11213140D+01 Iteration Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 1430 NAB= 483 NAA= 253 NBB= 210. DE(Corr)= -1.1659700 E(CORR)= -2451.3587936 Delta=-4.52D-07 NORM(A)= 0.11213150D+01 Iteration Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 1430 NAB= 483 NAA= 253 NBB= 210. DE(Corr)= -1.1659700 E(CORR)= -2451.3587935 Delta= 3.58D-08 NORM(A)= 0.11213156D+01 Iteration Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 1430 NAB= 483 NAA= 253 NBB= 210. DE(Corr)= -1.1659700 E(CORR)= -2451.3587936 Delta=-4.78D-08 NORM(A)= 0.11213160D+01 Iteration Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 1430 NAB= 483 NAA= 253 NBB= 210. DE(Corr)= -1.1659700 E(CORR)= -2451.3587935 Delta= 5.62D-08 NORM(A)= 0.11213163D+01 Iteration Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 1430 NAB= 483 NAA= 253 NBB= 210. DE(Corr)= -1.1659699 E(CORR)= -2451.3587935 Delta= 2.32D-08 NORM(A)= 0.11213168D+01 Wavefunction amplitudes converged. E(Corr)= -2451.3587935 Largest amplitude= 7.66D-02 Time for triples= 2509.97 seconds. T4(CCSD)= -0.34821649D-01 T5(CCSD)= 0.36902527D-02 CCSD(T)= -0.24513899249D+04 PT4650.800S 2021-11-21T14:39:12.000 -379.05680 -48.40348 -42.73154 -42.72985 -42.72873 -26.47884 -26.41908 -8.69703 -6.63865 -6.44631 -6.42186 -6.42174 -4.73189 -4.72791 -4.72508 -2.97177 -2.96549 -2.96536 -2.94644 -2.94644 -1.76759 -1.70878 -1.44260 -1.44186 -1.43989 -1.43598 -1.43027 -1.31152 -0.93107 -0.87828 -0.84204 -0.82403 -0.77676 -0.77657 -0.72270 -0.71598 -0.71446 -0.57911 -0.13109 -0.05358 -0.02723 0.07493 0.08467 0.09767 0.10502 0.11139 0.12354 0.12849 0.13474 0.13944 0.16001 0.17831 0.18690 0.19028 0.21187 0.22486 0.29358 0.34059 0.49361 0.58942 0.64387 0.65707 0.69539 0.72339 0.76876 0.78019 0.79435 0.80027 0.81552 0.85711 0.86054 0.87049 0.87436 0.89148 0.89581 0.90105 0.91656 0.93940 0.96851 0.99173 1.00344 1.02444 1.03529 1.11010 1.24651 1.30243 1.31127 1.33011 1.43211 1.43906 1.44457 1.45948 1.51178 1.51659 2.10399 2.14666 2.20681 2.20949 2.25526 2.29072 2.30098 2.35961 2.39082 2.43912 2.50899 2.55180 2.64646 2.66364 2.84917 3.35118 3.35168 3.35426 3.36001 3.36629 3.36662 3.45691 3.47038 3.56624 3.56877 3.60832 3.60881 3.64913 3.73633 3.81042 4.16718 4.18913 4.62638 4.80305 5.29980 7.19330 7.19900 7.20414 7.20761 7.22511 7.23728 7.24875 7.26362 7.26540 7.26700 7.27805 7.28598 7.28932 7.33116 8.69369 8.73517 8.76931 8.77624 8.86311 8.91211 8.98568 9.04528 9.18482 9.27892 34.36825 34.37391 34.44477 44.97480 58.38599 58.45378 109.00658 -379.05350 -48.40063 -42.73145 -42.72895 -42.72733 -26.46363 -26.41425 -8.68725 -6.62915 -6.42147 -6.41980 -6.41969 -4.72804 -4.72513 -4.72109 -2.95840 -2.95498 -2.95485 -2.94556 -2.94556 -1.72540 -1.69405 -1.44006 -1.43892 -1.43736 -1.43301 -1.42793 -1.22247 -0.86903 -0.82799 -0.79843 -0.78550 -0.77386 -0.76833 -0.69700 -0.69534 -0.29557 -0.18370 -0.08300 -0.01442 -0.00239 0.10076 0.10337 0.12063 0.12245 0.12967 0.14512 0.14922 0.17208 0.17209 0.17301 0.20207 0.20293 0.21303 0.24417 0.25915 0.32864 0.37069 0.52035 0.59840 0.65595 0.66907 0.70372 0.73532 0.78561 0.80492 0.81109 0.82626 0.84161 0.87793 0.88365 0.89214 0.89315 0.89769 0.90345 0.93337 0.94616 0.96461 0.98433 1.00982 1.02364 1.04572 1.05725 1.14237 1.26730 1.31806 1.32323 1.33868 1.43898 1.44658 1.48167 1.49219 1.54214 1.56185 2.11032 2.14972 2.21317 2.21685 2.26846 2.30428 2.31050 2.37276 2.40585 2.44955 2.52397 2.55917 2.65623 2.67644 2.86052 3.35654 3.35707 3.36243 3.36646 3.36681 3.36838 3.46853 3.48201 3.57379 3.58793 3.61037 3.62808 3.65874 3.76058 3.82789 4.18159 4.19600 4.63793 4.81537 5.30983 7.20556 7.21093 7.21147 7.21324 7.23209 7.24712 7.25824 7.26554 7.26677 7.26975 7.28319 7.29387 7.29604 7.33740 8.71220 8.74481 8.77539 8.78839 8.87858 8.94052 8.99490 9.05654 9.20584 9.29181 34.36931 34.37507 34.45769 44.97842 58.39396 58.45819 109.00691 3-A'. -0.6404 1.3187 -0.0000 1.4660 -30.2136 -41.5428 -44.5407 16.5505 0.0000 -0.0000 8.5521 -2.7771 -5.7750 16.5505 0.0000 -0.0000 -2.7840 -2.3384 -0.0000 -0.4957 12.2102 -0.0000 2.9211 2.3692 -0.0000 -0.0000 -681.6265 -268.8689 -42.6926 -79.9036 0.0000 -120.9581 -0.0000 -0.0000 -0.0000 -147.6691 -122.9315 -51.0946 -0.0000 -0.0000 -41.2643 (A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|Beta|Orbitals: (A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A') (A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A') (A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(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 2021-11-21T00:00:00.000 0 Def2-TZVP 1 3 Version=EM64L-G16RevB.01 State=3-A' HF=-2450.1928236 MP2=-2451.3947035 MP3=-2451.3334044 MP4D=-2451.3582788 MP4DQ=-2451.3512913 PUHF=-2450.1963517 PMP2-0=-2451.3966424 PMP3-0=-2451.3343013 MP4SDQ=-2451.3668719 CCSD=-2451.3587935 CCSD(T)=-2451.3899249 S2=2.014981 S2-1=2.001413 S2A=2.000119 RMSD=6.360e-09 PG=CS [SG(F2Ga1Xe1)] 1 1.73455193 1 1.86485555 2 99.62797217 3 2.38671788 1 124.38026671 2 0. 0