Basis set information: Maximum angular momentum: d Maximum number of contracted Gaussians: 3 Maximum number of primitive Gaussians: 9 Spherical harmonic GTOs are used. 1 O cc-pvdz [ 9s 4p 1d | 3s 2p 1d ] 2 O cc-pvdz [ 9s 4p 1d | 3s 2p 1d ] 3 H cc-pvdz [ 4s 1p | 2s 1p ] 4 H cc-pvdz [ 4s 1p | 2s 1p ] Total number of basis functions: 38 Generating atomic densities for the SCF calculation... CPU time [min]: 0.060 Wall time [min]: 0.027 Character table for point group Cs: E Qh A' 1 1 A" 1 -1 Number of basis functions per irrep: A' 28 A" 10 Calculation of overlap integrals... CPU time [min]: 0.060 Wall time [min]: 0.027 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.115184E-01 CPU time [min]: 0.063 Wall time [min]: 0.027 Calculation of kinetic energy integrals... CPU time [min]: 0.063 Wall time [min]: 0.027 Calculation of nuclear attraction integrals... CPU time [min]: 0.063 Wall time [min]: 0.027 Calculation of prescreening integrals... CPU time [min]: 0.067 Wall time [min]: 0.028 Calculation of two-electron integrals... 2% done. 14% done. 30% done. 57% done. 72% done. 100% done. CPU time [min]: 0.111 Wall time [min]: 0.030 ************************ 2020-09-14 18:04:27 ************************* Executing scf... @scfsetup: the forced occuapation is ALPHA OCC: 7 2 BETA OCC: 8 1 Allocation of 9.8 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.003 Wall time [min]: 0.003 RMS of alpha difference density: 0.03871379065156 RMS of beta difference density: 0.03815658449540 Gap [au]: 0.36071196 ALPHA OCC: 7 2 BETA OCC: 8 1 ***HARTREE-FOCK ENERGY IN STEP 1 IS -150.1443981219283899 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.009 Wall time [min]: 0.003 RMS of [F,P]: 0.02547550998949 RMS of alpha difference density: 0.02246682993280 RMS of beta difference density: 0.02420852600999 Gap [au]: 0.42105353 ALPHA OCC: 7 2 BETA OCC: 8 1 ***HARTREE-FOCK ENERGY IN STEP 2 IS -150.5491373243465034 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.015 Wall time [min]: 0.003 RMS of [F,P]: 0.01849610049895 RMS of alpha difference density: 0.00980706943805 RMS of beta difference density: 0.01012162367172 Gap [au]: 0.42193919 ALPHA OCC: 7 2 BETA OCC: 8 1 ***HARTREE-FOCK ENERGY IN STEP 3 IS -150.5960996419423736 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.022 Wall time [min]: 0.004 RMS of [F,P]: 0.00351657703907 RMS of alpha difference density: 0.00330493743277 RMS of beta difference density: 0.00283534429940 Gap [au]: 0.45525509 ALPHA OCC: 7 2 BETA OCC: 8 1 ***HARTREE-FOCK ENERGY IN STEP 4 IS -150.6468413777524518 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.029 Wall time [min]: 0.004 RMS of [F,P]: 0.00203535362186 RMS of alpha difference density: 0.00286948481790 RMS of beta difference density: 0.00366337775111 Gap [au]: 0.47530727 ALPHA OCC: 7 2 BETA OCC: 8 1 ***HARTREE-FOCK ENERGY IN STEP 5 IS -150.6528798700853145 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.037 Wall time [min]: 0.005 RMS of [F,P]: 0.00144395808087 RMS of alpha difference density: 0.00356547029350 RMS of beta difference density: 0.00416392708984 Gap [au]: 0.49958900 ALPHA OCC: 7 2 BETA OCC: 8 1 ***HARTREE-FOCK ENERGY IN STEP 6 IS -150.6576172031943770 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.044 Wall time [min]: 0.005 RMS of [F,P]: 0.00057953961990 RMS of alpha difference density: 0.00105928521779 RMS of beta difference density: 0.00104781403635 Gap [au]: 0.49575886 ALPHA OCC: 7 2 BETA OCC: 8 1 ***HARTREE-FOCK ENERGY IN STEP 7 IS -150.6605814468268818 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.052 Wall time [min]: 0.006 RMS of [F,P]: 0.00024686149663 RMS of alpha difference density: 0.00063286449700 RMS of beta difference density: 0.00058815042034 Gap [au]: 0.49612042 ALPHA OCC: 7 2 BETA OCC: 8 1 ***HARTREE-FOCK ENERGY IN STEP 8 IS -150.6608865027980642 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.059 Wall time [min]: 0.006 RMS of [F,P]: 0.00005789803717 RMS of alpha difference density: 0.00010650126911 RMS of beta difference density: 0.00006982621102 Gap [au]: 0.49521110 ALPHA OCC: 7 2 BETA OCC: 8 1 ***HARTREE-FOCK ENERGY IN STEP 9 IS -150.6609429521926131 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 0.067 Wall time [min]: 0.007 RMS of [F,P]: 0.00003047353554 RMS of alpha difference density: 0.00008716814089 RMS of beta difference density: 0.00007595683115 Gap [au]: 0.49546358 ALPHA OCC: 7 2 BETA OCC: 8 1 ***HARTREE-FOCK ENERGY IN STEP 10 IS -150.6609453908273792 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 0.074 Wall time [min]: 0.007 RMS of [F,P]: 0.00001654145197 RMS of alpha difference density: 0.00003300993086 RMS of beta difference density: 0.00005606023964 Gap [au]: 0.49514799 ALPHA OCC: 7 2 BETA OCC: 8 1 ***HARTREE-FOCK ENERGY IN STEP 11 IS -150.6609464193781207 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 0.082 Wall time [min]: 0.008 RMS of [F,P]: 0.00000926213569 RMS of alpha difference density: 0.00002282143365 RMS of beta difference density: 0.00001875193768 Gap [au]: 0.49534283 ALPHA OCC: 7 2 BETA OCC: 8 1 ***HARTREE-FOCK ENERGY IN STEP 12 IS -150.6609466655619372 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 0.089 Wall time [min]: 0.008 RMS of [F,P]: 0.00000235646841 RMS of alpha difference density: 0.00000443315865 RMS of beta difference density: 0.00000804875231 Gap [au]: 0.49532660 ALPHA OCC: 7 2 BETA OCC: 8 1 ***HARTREE-FOCK ENERGY IN STEP 13 IS -150.6609467156979463 [AU] ====================================================================== ITERATION STEP 14 CPU time [min]: 0.097 Wall time [min]: 0.009 RMS of [F,P]: 0.00000087854003 RMS of alpha difference density: 0.00000184640843 RMS of beta difference density: 0.00000199141723 Gap [au]: 0.49533123 ALPHA OCC: 7 2 BETA OCC: 8 1 ***HARTREE-FOCK ENERGY IN STEP 14 IS -150.6609467221038017 [AU] ====================================================================== ITERATION STEP 15 CPU time [min]: 0.104 Wall time [min]: 0.009 RMS of [F,P]: 0.00000046875627 RMS of alpha difference density: 0.00000166725600 RMS of beta difference density: 0.00000156324569 Gap [au]: 0.49533469 ALPHA OCC: 7 2 BETA OCC: 8 1 ***HARTREE-FOCK ENERGY IN STEP 15 IS -150.6609467229700954 [AU] ====================================================================== ITERATION STEP 16 CPU time [min]: 0.112 Wall time [min]: 0.010 RMS of [F,P]: 0.00000016989918 RMS of alpha difference density: 0.00000076161182 RMS of beta difference density: 0.00000069569624 Gap [au]: 0.49533470 ALPHA OCC: 7 2 BETA OCC: 8 1 ***HARTREE-FOCK ENERGY IN STEP 16 IS -150.6609467233518842 [AU] ====================================================================== ITERATION STEP 17 CPU time [min]: 0.119 Wall time [min]: 0.010 RMS of [F,P]: 0.00000005315046 RMS of alpha difference density: 0.00000019362708 RMS of beta difference density: 0.00000018023642 Gap [au]: 0.49533476 ALPHA OCC: 7 2 BETA OCC: 8 1 ***HARTREE-FOCK ENERGY IN STEP 17 IS -150.6609467234085002 [AU] ====================================================================== ITERATION STEP 18 CPU time [min]: 0.127 Wall time [min]: 0.010 RMS of [F,P]: 0.00000002475647 RMS of alpha difference density: 0.00000005959063 RMS of beta difference density: 0.00000007030316 Gap [au]: 0.49533465 ALPHA OCC: 7 2 BETA OCC: 8 1 ***HARTREE-FOCK ENERGY IN STEP 18 IS -150.6609467234127919 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! A' A" FINAL ALPHA OCC: 7 2 FINAL BETA OCC: 8 1 ***FINAL HARTREE-FOCK ENERGY: -150.6609467234127919 [AU] Expectation value of S^2: 1.0327 Average multiplicity: 2.2651 RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2020-09-14 18:04:28 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Mon Sep 14 18:04:28 EDT 2020 Allocated memory: 10000 Mb UHF calculation! integral transformation: AOs --- MOs (alpha-alpha) # of basis functions, # of int. blocks 38 1 100 % second part 100 % integral transformation is completed! integral transformation: AOs ------ MOs (beta-beta) # of basis functions, # of int. blocks 38 1 100 % second part 100 % integral transformation is completed! integral transformation: AOs ----- MOs (alpha-beta) # of basis functions, # of int. blocks 38 1 integral transformation ======================================== Mon Sep 14 18:04:31 EDT 2020 ovirt terminated normally ************************ 2020-09-14 18:04:31 ************************* Executing goldstone... Generation of CC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 15 Number of diagrams in T^2 equations: 37 Number of diagrams in T^3 equations: 47 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Number of floating-point operations per iteration step: 2.8518E+10 Probable CPU time per iteration step (hours): 0.29 Required memory (Mbytes): 99.2 Number of intermediates: 70 Number of intermediates to be stored: 29 Length of intermediate file (Mbytes): 21.8 ************************ 2020-09-14 18:04:31 ************************* Executing xmrcc... ********************************************************************** CC( 3 ) calculation Allocation of 100.0 Mbytes of memory... Number of spinorbitals: 72 Number of alpha electrons: 7 Number of beta electrons: 7 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 268 Number of 2 -fold excitations: 31873 Number of 3 -fold excitations: 1900528 Total number of configurations: 1932670 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 17.5 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 225.9643 225.9643 Integer: 0.8508 Total: 226.8151 226.8151 ************************ 2020-09-14 18:04:31 ************************* Executing mrcc... ********************************************************************** CCSDT calculation OpenMP parallel version is running. Number of CPU cores: 32 Allocation of 226.0 Mbytes of memory... Number of spinorbitals: 72 Number of alpha electrons: 7 Number of beta electrons: 7 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 268 Number of 2-fold excitations: 31873 Number of 3-fold excitations: 1900528 Total number of determinants: 1932670 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 17.5 Reading integral list from unit 55... Sorting integrals... Sorting integrals... Sorting integrals... Sorting integrals... Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 1.27712180 CPU time [min]: 7.863 Wall time [min]: 0.268 Iteration 1 CC energy: NaN Energy decrease: NaN ====================================================================== Norm of residual vector: NaN CPU time [min]: 13.122 Wall time [min]: 0.433 Iteration 2 CC energy: NaN Energy decrease: NaN ====================================================================== Iteration has converged in 2 steps. Final results: Total CCSDT energy [au]: NaN Total MP2 energy [au]: NaN ************************ 2020-09-14 18:04:57 ************************* Normal termination of mrcc. **********************************************************************