Gaussian 16 5-Jul-2021 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 3 C2V[C2(GaXe),SGV(F2)] RCCSD(T)-FC Gen SP #CCSD(T)/gen pseudo=read 1.68943 1.68943 2.64653 149.02686 105.48657 180. 239.0128064 AuxInfo=1/1/N:2;3;1;4/rA:4nGaFFXe/rB:s1;s1;s1;/rC:1.6894,0,0;;3.138,.8694,0;2.3961,-2.5504,0;/R:/0/N:2,3,1,4/E:(1,2) g16 /LUSTRE/software/intel/g16/l1.exe "/scratch/cerpa/XeGaF2-8469782.kukulcan/Gau-23661.inp" -scrdir="/scratch/cerpa/XeGaF2-8469782.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 Title Card Required (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 3 1.78e+00 60 F 0 0 0 0 239.0128064 AuxInfo=1/1/N:2;3;1;4/rA:4nGaFFXe/rB:s1;s1;s1;/rC:;0,0,1.6894;.8694,0,-1.4485;-2.5504,0,-.7067;/R:/0/N:2,3,1,4/E:(1,2) 0.000000 1.689430 0.000000 1.689430 3.256184 0.000000 2.646526 3.499423 3.499423 0.000000 F2GaXe(1+) C2V 4 C2V 4 C2 2 0 0 0 0 239.0128064 AuxInfo=1/1/N:2;3;1;4/rA:4nGaFFXe/rB:s1;s1;s1;/rC:0,0,-1.3087;0,1.6281,-1.7598;0,-1.6281,-1.7598;0,0,1.3379;/R:/0/N:2,3,1,4/E:(1,2) 5.0177870 1.0747605 0.8851666 = 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 (A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B1)|(B2)|(A1)|(A2)|(A1)|(B2)|(A1)|(A1)|(B2)|(A2)|(A1)|(B1)|(A1)|(B2)|(A1)|(B1)|(A2)|(B2)|(A1)|(B1)|(B2) (A1)|(B1)|(A1)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(A1)|(B1)|(B2)|(A1)|(B2)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(B1)|(A1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(B2)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(A1)|(B1)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(B2)|(A2)|(A2)|(B1)|(A1)|(A1)|(B1)|(B2)|(B2)|(A1)|(B1)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(A1)|(B1)|(A1)|(A2)|(B2)|(B1)|(A1)|(A2)|(B2)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(A2)|(A1)|(B1)|(B2)|(B2)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(A1) 11 -2450.28659416 0.3870576518e-01 0.1715784373e+00 0.3870576518e-01 -0.1982336511e+00 -0.8346879215e+00 -0.1982336511e+00 0.1117582197e+01 -0.1231155224e+01 -0.24515177493883e+04 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)= 0.79093149D-02 E3= 0.67810221D-01 EUMP3= -0.24514499392D+04 E4(DQ)= -0.18626991D-01 UMP4(DQ)= -0.24514685662D+04 E4(SDQ)= -0.33689965D-01 UMP4(SDQ)= -0.24514836291D+04 DE(Corr)= -1.1541834 E(Corr)= -2451.4407775 NORM(A)= 0.11094440D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.1875091 E(CORR)= -2451.4741032 Delta=-3.33D-02 NORM(A)= 0.11173339D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.1851775 E(CORR)= -2451.4717717 Delta= 2.33D-03 NORM(A)= 0.11198290D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.1874137 E(CORR)= -2451.4740079 Delta=-2.24D-03 NORM(A)= 0.11207944D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.1876567 E(CORR)= -2451.4742509 Delta=-2.43D-04 NORM(A)= 0.11210406D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.1876801 E(CORR)= -2451.4742742 Delta=-2.33D-05 NORM(A)= 0.11211012D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.1876833 E(CORR)= -2451.4742775 Delta=-3.26D-06 NORM(A)= 0.11211030D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.1876831 E(CORR)= -2451.4742772 Delta= 2.60D-07 NORM(A)= 0.11211057D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.1876809 E(CORR)= -2451.4742751 Delta= 2.14D-06 NORM(A)= 0.11211055D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.1876822 E(CORR)= -2451.4742764 Delta=-1.28D-06 NORM(A)= 0.11211058D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.1876816 E(CORR)= -2451.4742758 Delta= 5.64D-07 NORM(A)= 0.11211060D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.1876822 E(CORR)= -2451.4742763 Delta=-5.46D-07 NORM(A)= 0.11211063D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.1876821 E(CORR)= -2451.4742763 Delta= 7.52D-08 NORM(A)= 0.11211064D+01 Wavefunction amplitudes converged. E(Corr)= -2451.4742763 Largest amplitude= 4.64D-02 Time for triples= 597.06 seconds. T4(CCSD)= -0.35983352D-01 T5(CCSD)= 0.34063550D-02 CCSD(T)= -0.24515068533D+04 PT1144.900S Mon Jul 5 13:07:54 2021 1-A1. -379.13788 -48.48394 -42.81511 -42.81325 -42.80817 -26.48965 -26.48965 -8.67141 -6.71827 -6.40787 -6.40375 -6.40330 -4.81673 -4.81395 -4.80734 -2.93884 -2.93712 -2.93661 -2.93206 -2.93205 -1.78403 -1.76602 -1.53138 -1.52980 -1.52500 -1.51775 -1.50493 -1.28006 -0.91071 -0.86834 -0.85801 -0.85252 -0.83720 -0.83641 -0.74330 -0.71188 -0.70777 -0.18532 -0.14090 -0.06532 -0.01681 0.00783 0.05406 0.06137 0.08691 0.08804 0.10088 0.10717 0.14891 0.15419 0.16253 0.18736 0.21037 0.27862 0.30219 0.31829 0.35014 0.40913 0.57679 0.60529 0.64420 0.65645 0.66026 0.66715 0.67958 0.69156 0.72529 0.78406 0.81158 0.83859 0.85749 0.86556 0.88707 0.89186 0.89370 0.91652 0.94579 0.95255 0.96097 1.00755 1.02678 1.03761 1.11109 1.13801 1.30937 1.31231 1.34898 1.45261 1.45307 1.46165 1.49129 1.53095 1.57362 1.59564 2.11107 2.12406 2.14534 2.15086 2.18846 2.28096 2.28466 2.30892 2.37560 2.46178 2.52966 2.59000 2.63472 2.72234 2.85168 3.36066 3.36810 3.37568 3.37572 3.37699 3.38477 3.45371 3.46637 3.58867 3.59518 3.60713 3.66601 3.79630 3.85944 4.00342 4.11285 4.34975 4.76196 4.99437 5.49179 7.18553 7.18774 7.19781 7.19873 7.20253 7.20268 7.20273 7.21252 7.22225 7.22675 7.22775 7.23104 7.25920 7.34084 8.69384 8.70209 8.70762 8.72503 8.90424 8.95791 9.02206 9.03553 9.20559 9.27842 34.39698 34.40419 34.50350 45.14562 58.39969 58.55936 109.05013 1-A1. Mulliken charges: 1 1 2 3 4 Ga F F Xe 1.345801 -0.339568 -0.339568 0.333335 1.00000 0.0000 -0.0000 0.7945 0.7945 -43.6922 -54.8225 -36.1352 -0.0000 -0.0000 -0.0000 1.1911 -9.9391 8.7481 -0.0000 -0.0000 -0.0000 0.0000 0.0000 11.2938 0.0000 0.0000 -2.9598 0.0000 -0.0000 15.3047 0.0000 -40.3936 -220.8480 -565.5200 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -41.3822 -101.8144 -159.4726 -0.0000 -0.0000 -0.0000 (A1)|(B1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(A1)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B1)|(A1)|(A1)|(B2)|(B2)|(B2)|(A1)|(B1)|(A2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(B2)|(B1)|(A1)|(A2)|(A1)|(B2)|(B1)|(B2)|(A2)|(A1)|(B2)|(B1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(A1)|(B1)|(B2)|(A1)|(B1)|(A1)|(A1)|(A2)|(B2)|(A2)|(B2)|(B1)|(A1)|(A2)|(A1)|(B1)|(B2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(B1)|(B1)|(A1)|(A2)|(B2)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(A1)|(B1)|(A1)|(A2)|(B2)|(B1)|(A2)|(A1)|(B2)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(A2)|(A1)|(B1)|(B2)|(B2)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(A1) (A1)|(A1)|(B1)|(A1)|(B2)|(B2)|(A1)|(A1)|(A1)|(A1)|(B1)|(B2)|(B1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A2)|(B2)|(A1)|(A1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(B1)|(B2) GINC-NODE15 CERPA 2021-07-05T00:00:00.000 0 Title Card Required 1 1 Version=EM64L-G16RevB.01 State=1-A1 HF=-2450.2865942 MP2=-2451.5177494 MP3=-2451.4499392 MP4D=-2451.4764755 MP4DQ=-2451.4685662 MP4SDQ=-2451.4836291 CCSD=-2451.4742763 CCSD(T)=-2451.5068533 RMSD=9.136e-09 PG=C02V [C2(Ga1Xe1),SGV(F2)] 1 1.68943004 1 1.68943004 2 149.02685524 1 2.646526 2 105.48657238 3 179.99999915 0