Gaussian 16 21-Nov-2021 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 6 C1[X(AlF2Xe)] UCCSD(T)-FC Gen SP # CCSD(T)/gen pseudo=read 0 0 0 0 196.2713444 AuxInfo=1/1/N:1;2,4;3/rA:4nAl2F2FXe/rB:s1;s1;s2;/rC:;0,0,1.7429;1.5924,0,-.4029;1.8676,-.0004,3.2952;/R:/0/N:1,3,2,4/CRV:1.2,3.2 g16 /LUSTRE/software/intel/g16/l1.exe "/scratch/cerpa/F2XeAl-T1-SP-8564761.kukulcan/Gau-14834.inp" -scrdir="/scratch/cerpa/F2XeAl-T1-SP-8564761.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 1 3 1 1.74292 1.74292 1 1.64253 2 104.19882 1.64253 104.19882 2 2.42852 1 129.73225 3 -D3124 0 2.42852 129.73225 -D3124 (5D, 7F) 1 13 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 0.000000 1.742918 0.000000 1.642534 2.672096 0.000000 3.787689 2.428522 3.708355 0.000000 AlF2Xe(1+,3) C1 1 C1 1 C1 1 0 0 0 0 196.2713444 AuxInfo=1/1/N:1;2,4;3/rA:4nAl2F2FXe/rB:s1;s1;s2;/rC:-2.5858,-.3832,-.0001;-.979,-1.0585,.0001;-2.3402,1.2409,0;1.1757,.0619,0;/R:/0/N:1,3,2,4/CRV:1.2,3.2 9.1893913 1.0474809 0.9402982 18 -768.923950763 2.0114 0.3291384184e-01 0.1415948041e+00 0.2945504891e-01 -0.1746979723e+00 -0.7215733545e+00 -0.1603536264e+00 0.1097252794e+01 -0.1056624953e+01 -0.76998057571585e+03 Iterations= 50 Convergence= 0.100D-06 Produce multiple copies of IABC intergrals Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 850 NAB= 288 NAA= 153 NBB= 120. E(PMP3)= -0.76993755266D+03 MP4(R+Q)= 0.74196301D-02 E3= 0.43677835D-01 EUMP3= -0.76993689788D+03 E4(DQ)= -0.12832601D-01 UMP4(DQ)= -0.76994973048D+03 E4(SDQ)= -0.21217310D-01 UMP4(SDQ)= -0.76995811519D+03 DE(Corr)= -1.0051092 E(Corr)= -769.92905997 NORM(A)= 0.10930475D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 850 NAB= 288 NAA= 153 NBB= 120. DE(Corr)= -1.0279805 E(CORR)= -769.95193128 Delta=-2.29D-02 NORM(A)= 0.10999378D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 850 NAB= 288 NAA= 153 NBB= 120. DE(Corr)= -1.0276581 E(CORR)= -769.95160884 Delta= 3.22D-04 NORM(A)= 0.11023430D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 850 NAB= 288 NAA= 153 NBB= 120. DE(Corr)= -1.0293380 E(CORR)= -769.95328874 Delta=-1.68D-03 NORM(A)= 0.11036401D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 850 NAB= 288 NAA= 153 NBB= 120. DE(Corr)= -1.0296176 E(CORR)= -769.95356840 Delta=-2.80D-04 NORM(A)= 0.11043558D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 850 NAB= 288 NAA= 153 NBB= 120. DE(Corr)= -1.0296826 E(CORR)= -769.95363337 Delta=-6.50D-05 NORM(A)= 0.11045845D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 850 NAB= 288 NAA= 153 NBB= 120. DE(Corr)= -1.0297021 E(CORR)= -769.95365291 Delta=-1.95D-05 NORM(A)= 0.11046541D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 850 NAB= 288 NAA= 153 NBB= 120. DE(Corr)= -1.0296938 E(CORR)= -769.95364457 Delta= 8.34D-06 NORM(A)= 0.11046802D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 850 NAB= 288 NAA= 153 NBB= 120. DE(Corr)= -1.0297008 E(CORR)= -769.95365154 Delta=-6.97D-06 NORM(A)= 0.11046776D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 850 NAB= 288 NAA= 153 NBB= 120. DE(Corr)= -1.0296954 E(CORR)= -769.95364613 Delta= 5.41D-06 NORM(A)= 0.11046891D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 850 NAB= 288 NAA= 153 NBB= 120. DE(Corr)= -1.0297008 E(CORR)= -769.95365153 Delta=-5.40D-06 NORM(A)= 0.11046934D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 850 NAB= 288 NAA= 153 NBB= 120. DE(Corr)= -1.0297005 E(CORR)= -769.95365124 Delta= 2.84D-07 NORM(A)= 0.11047088D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 850 NAB= 288 NAA= 153 NBB= 120. DE(Corr)= -1.0297017 E(CORR)= -769.95365243 Delta=-1.19D-06 NORM(A)= 0.11047197D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 850 NAB= 288 NAA= 153 NBB= 120. DE(Corr)= -1.0297026 E(CORR)= -769.95365340 Delta=-9.71D-07 NORM(A)= 0.11047307D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 850 NAB= 288 NAA= 153 NBB= 120. DE(Corr)= -1.0297031 E(CORR)= -769.95365384 Delta=-4.44D-07 NORM(A)= 0.11047370D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 850 NAB= 288 NAA= 153 NBB= 120. DE(Corr)= -1.0297040 E(CORR)= -769.95365480 Delta=-9.60D-07 NORM(A)= 0.11047406D+01 Iteration Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 850 NAB= 288 NAA= 153 NBB= 120. DE(Corr)= -1.0297043 E(CORR)= -769.95365502 Delta=-2.13D-07 NORM(A)= 0.11047427D+01 Iteration Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 850 NAB= 288 NAA= 153 NBB= 120. DE(Corr)= -1.0297045 E(CORR)= -769.95365528 Delta=-2.63D-07 NORM(A)= 0.11047434D+01 Iteration Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 850 NAB= 288 NAA= 153 NBB= 120. DE(Corr)= -1.0297046 E(CORR)= -769.95365534 Delta=-6.31D-08 NORM(A)= 0.11047440D+01 Iteration Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 850 NAB= 288 NAA= 153 NBB= 120. DE(Corr)= -1.0297046 E(CORR)= -769.95365535 Delta=-5.71D-09 NORM(A)= 0.11047443D+01 Iteration Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 850 NAB= 288 NAA= 153 NBB= 120. DE(Corr)= -1.0297046 E(CORR)= -769.95365536 Delta=-1.15D-08 NORM(A)= 0.11047445D+01 Wavefunction amplitudes converged. E(Corr)= -769.95365536 Largest amplitude= 7.14D-02 Time for triples= 2090.87 seconds. T4(CCSD)= -0.25717289D-01 T5(CCSD)= 0.19782070D-02 CCSD(T)= -0.76997739444D+03 PT4609.700S 2021-11-21T14:34:04.000 -58.71467 -26.48520 -26.41705 -8.71226 -6.46208 -6.43678 -6.43670 -5.12615 -3.44012 -3.43676 -3.43613 -2.98738 -2.98085 -2.98076 -2.96118 -2.96118 -1.77685 -1.70529 -1.32665 -0.94396 -0.88269 -0.85426 -0.83778 -0.78276 -0.78263 -0.74262 -0.72966 -0.72898 -0.53405 -0.11499 -0.04293 -0.03054 0.06607 0.07045 0.07970 0.09358 0.09493 0.10543 0.11674 0.11715 0.11965 0.15966 0.16694 0.17796 0.18017 0.18645 0.22438 0.32078 0.34768 0.47540 0.57344 0.63436 0.66135 0.69534 0.70071 0.70233 0.72187 0.72574 0.75158 0.75413 0.78666 0.80197 0.81051 0.81782 0.85491 0.85962 0.86730 0.87678 0.87950 0.87990 0.90464 0.93769 0.99149 1.06769 1.09264 1.13863 1.21605 1.30143 1.31758 1.41834 1.42307 1.43144 1.43712 1.48472 1.50124 1.93808 1.97754 2.10080 2.14094 2.17778 2.23919 2.25619 2.41091 2.47761 2.52550 2.61122 2.67557 2.81889 3.33634 3.33673 3.33681 3.35024 3.35221 3.35229 3.45018 3.56068 3.59755 3.60464 3.65902 3.84573 3.99018 4.17007 4.28375 4.78304 7.17221 7.18243 7.18284 7.18723 7.19546 7.19566 7.21655 7.24468 7.24798 7.25504 7.25766 7.25996 7.26009 7.27142 7.63069 8.69074 8.72852 8.78000 8.79695 8.87005 8.93246 8.97899 9.02112 9.06532 9.14912 9.65400 9.88471 10.11045 34.35364 34.35753 34.42527 44.95631 58.37588 58.45255 108.99092 -58.70715 -26.47368 -26.41453 -8.70227 -6.43651 -6.43472 -6.43465 -5.11156 -3.43106 -3.43031 -3.42497 -2.97356 -2.97006 -2.96998 -2.96034 -2.96033 -1.74522 -1.69724 -1.23428 -0.88865 -0.84398 -0.82981 -0.81755 -0.78246 -0.77726 -0.71042 -0.70966 -0.31011 -0.14961 -0.06607 -0.01002 -0.00442 0.09302 0.09690 0.11023 0.11368 0.11814 0.12755 0.13263 0.14598 0.16501 0.17622 0.19473 0.19857 0.20554 0.22143 0.25723 0.34657 0.37118 0.50435 0.58753 0.65007 0.67433 0.70608 0.72009 0.72087 0.74147 0.74196 0.76904 0.77777 0.81207 0.82016 0.82964 0.84198 0.87950 0.87969 0.88126 0.88870 0.89432 0.89789 0.93162 0.96352 1.00208 1.07786 1.12242 1.15864 1.23023 1.30802 1.32354 1.42483 1.42824 1.46976 1.47444 1.51976 1.54764 1.95305 2.01073 2.10527 2.14840 2.18630 2.24641 2.25892 2.41768 2.48835 2.52914 2.61671 2.68386 2.82419 3.34215 3.34231 3.34472 3.35233 3.35245 3.35871 3.46076 3.56616 3.59822 3.61441 3.66634 3.86552 3.99727 4.18054 4.29035 4.79562 7.18057 7.19007 7.19071 7.19453 7.19913 7.19919 7.22593 7.24756 7.25032 7.25802 7.25959 7.26012 7.26039 7.27518 7.64513 8.70350 8.73698 8.78876 8.80075 8.88251 8.95083 8.98329 9.03031 9.07659 9.15879 9.65854 9.89476 10.11556 34.35469 34.35868 34.43857 44.96001 58.38232 58.45512 108.99126 3-A. -0.3133 -1.6122 -0.0003 1.6424 -19.8929 -47.0300 -40.6582 7.6216 0.0003 -0.0001 15.9674 -11.1696 -4.7978 7.6216 0.0003 -0.0001 10.6898 2.8692 0.0003 22.6093 -11.3683 0.0001 7.8305 0.7484 0.0000 0.0006 -691.7328 -143.3084 -42.5336 26.2367 -0.0056 -0.9337 -0.0006 -0.0017 -0.0006 -178.2203 -130.5030 -30.1672 -0.0030 -0.0009 -0.8978 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODE15 CERPA 2021-11-21T00:00:00.000 0 Def2-TZVP 1 3 Version=EM64L-G16RevB.01 State=3-A HF=-768.9239508 MP2=-769.9805757 MP3=-769.9368979 MP4D=-769.9571501 MP4DQ=-769.9497305 PUHF=-768.9267364 PMP2-0=-769.9820602 PMP3-0=-769.9375527 MP4SDQ=-769.9581152 CCSD=-769.9536554 CCSD(T)=-769.9773944 S2=2.011364 S2-1=2.00071 S2A=2.00006 RMSD=4.317e-09 PG=C01 [X(Al1F2Xe1)] 1 1.74291767 1 1.64253411 2 104.19882099 2 2.42852216 1 129.73224594 3 -0.01088438 0