Process 0 of 1 is on dellman2.q-chem.com - thread support 0 initial socket setup ...start initial socket setup ...done now start server 0 ... Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko,S. V. Levchenko, D. P. O'Neill, R. A. DiStasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khaliullin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, M. Head-Gordon, Q-Chem, Version 3.1, Q-Chem, Inc., Pittsburgh, PA (2007). Additional authors for Version 3.1: Z. Gan, Y. Zhao, N. E. Schultz, D. Truhlar, E. Epifanovsky and M. Oana. Additional authors for Version 3.2: R. Baer, B. R. Brooks, D. Casanova, J.-D. Chai, C.-L. Cheng, C. Cramer, D. Crittenden, A. Ghysels, G. Hawkins, E. G. Hohenstein, C. Kelley, W. Kurlancheek, D. Liotard, E. Livshits, P. Manohar, A. Marenich, D. Neuhauser, R. Olson, M. A. Rohrdanz, K. S. Thanthiriwatte, A. J. W. Thom, V. Vanovschi, C. F. Williams, Q. Wu and Z.-Q. You. Intel X86 Linux Version Q-chem begins on Fri Feb 11 11:12:32 2011 Host: dellman2 0 Parallel job on 1 processors theFileMan(): MAXOPENFILES=974 MAX_SUB_FILE_NUM=16 Maximum size of a physical file is 2.0 GB, maximum size of a tmp-file is 32.0 GB Finally everything over in PARseQInput -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment This is an example of how to localize CIS diabatic states using either Boys or ER. The code is based on the routines $QC/liblocorb that are *diabat*. Effectively, all you need to add is 1. REM keywords er_cis_numstate OR boys_cis_numstate as keywords and supply the number of localized states to mix together. 2. REM keyword loc_cis_ov_separate if you want to localize occupied and virtual separately. 3. In a new section, $localized_diabatization, you need to delineate which states you want to mix together. For example, you could mix the first, third and fourth excited states by putting in 1,3,4. Joe Subotnik (Jan. 2011) $end $molecule 0 1 he 0 -1.0 1.0 he 0 -1.0 -1.0 he 0 1.0 -1.0 he 0 1.0 1.0 $end $rem jobtype sp exchange hf cis_n_roots 4 cis_singlets false cis_triplets true basis 6-31g** scf_convergence 8 symmetry false rpa false sym_ignore true loc_cis_ov_separate true er_cis_numstate 4 sym_ignore true $end $localized_diabatization comment 1 2 3 4 $end -------------------------------------------------------------- ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 He 0.000000 -1.000000 1.000000 2 He 0.000000 -1.000000 -1.000000 3 He 0.000000 1.000000 -1.000000 4 He 0.000000 1.000000 1.000000 ---------------------------------------------------- Nuclear Repulsion Energy = 5.7301568632 hartrees There are 4 alpha and 4 beta electrons Requested basis set is 6-31G(d,p) There are 12 shells and 20 basis functions Total QAlloc Memory Limit 2000 MB Mega-Array Size 61 MB MEM_STATIC part 62 MB Distance Matrix (Angstroms) He( 1) He( 2) He( 3) He( 2) 2.000000 He( 3) 2.828427 2.000000 He( 4) 2.000000 2.828427 2.000000 A cutoff of 1.0D-11 yielded 78 shell pairs There are 222 function pairs Smallest overlap matrix eigenvalue = 2.79E-01 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000029 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -11.4314172062 3.18E-03 2 -11.4125676221 3.64E-04 3 -11.4125723894 6.24E-05 4 -11.4125725350 8.02E-07 5 -11.4125725351 1.36E-08 6 -11.4125725351 1.27E-10 Convergence criterion met --------------------------------------- SCF time: CPU 0.03 s wall 0.07 s SCF energy in the final basis set = -11.4125725351 Total energy in the final basis set = -11.4125725351 Direct RCIS calculation will be performed Triplet excitation energies requested CIS energy converged when residual is below 10e- 6 --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 4 0.097587 0.024557 2 0 4 0.023740 0.006568 3 0 4 0.006990 0.001929 4 0 4 0.000582 0.000178 5 1 3 0.000009 0.000004 6 4 0 0.000001 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- CIS Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 38.4633 Total energy for state 1: -9.999072428049 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 1) --> V( 4) amplitude = 0.2683 D( 2) --> V( 3) amplitude = -0.4310 D( 3) --> V( 2) amplitude = 0.4310 D( 4) --> V( 1) amplitude = 0.7404 Excited state 2: excitation energy (eV) = 38.9642 Total energy for state 2: -9.980664553445 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 1) --> V( 3) amplitude = 0.4116 D( 2) --> V( 4) amplitude = -0.2993 D( 3) --> V( 1) amplitude = 0.7035 D( 4) --> V( 2) amplitude = 0.4872 Excited state 3: excitation energy (eV) = 38.9642 Total energy for state 3: -9.980664553369 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 1) --> V( 2) amplitude = -0.4116 D( 2) --> V( 1) amplitude = 0.7035 D( 3) --> V( 4) amplitude = -0.2993 D( 4) --> V( 3) amplitude = -0.4872 Excited state 4: excitation energy (eV) = 39.4846 Total energy for state 4: -9.961538923099 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 1) --> V( 1) amplitude = 0.6626 D( 2) --> V( 2) amplitude = -0.4694 D( 3) --> V( 3) amplitude = 0.4694 D( 4) --> V( 4) amplitude = 0.3330 --------------------------------------------------- Timing summary (seconds) CPU time 0.05s System time 0.00s Wall time 0.06s Entering the ER Localization Code for CIS excited states. NOTE: THIS HAS BEEN ONLY PARTIALLY TESTED FOR THE CASE THAT WE HAVE UNRESTRICTED ORBITALS. INITIAL CENTER1 LOCATIONS: state 0 Occ x -0.000 y 0.000 z -0.000 Virt x -0.000 y 0.000 z -0.000 INITIAL CENTER1 LOCATIONS: state 1 Occ x -0.000 y -0.000 z 0.000 Virt x -0.000 y -0.000 z 0.000 INITIAL CENTER1 LOCATIONS: state 2 Occ x 0.000 y -0.000 z -0.000 Virt x -0.000 y -0.000 z -0.000 INITIAL CENTER1 LOCATIONS: state 3 Occ x 0.000 y 0.000 z 0.000 Virt x -0.000 y 0.000 z 0.000 INITIAL CENTER2 LOCATIONS: state 0 Occ x 0.375 y 4.019 z 4.019 Virt x 0.830 y 4.214 z 4.214 INITIAL CENTER2 LOCATIONS: state 1 Occ x 0.384 y 4.032 z 3.915 Virt x 0.836 y 4.217 z 4.312 INITIAL CENTER2 LOCATIONS: state 2 Occ x 0.384 y 3.915 z 4.032 Virt x 0.836 y 4.312 z 4.217 INITIAL CENTER2 LOCATIONS: state 3 Occ x 0.394 y 3.924 z 3.924 Virt x 0.841 y 4.322 z 4.322 INITIAL STANDARD DEVIATIONS: state 0 Occ x 0.613 y 2.005 z 2.005 Virt x 0.911 y 2.053 z 2.053 INITIAL STANDARD DEVIATIONS: state 1 Occ x 0.620 y 2.008 z 1.979 Virt x 0.914 y 2.054 z 2.077 INITIAL STANDARD DEVIATIONS: state 2 Occ x 0.620 y 1.979 z 2.008 Virt x 0.914 y 2.077 z 2.054 INITIAL STANDARD DEVIATIONS: state 3 Occ x 0.628 y 1.981 z 1.981 Virt x 0.917 y 2.079 z 2.079 INITIAL : state 0 sum of square of distances to other adiabatic states Occ 0.000000 Virt 0.000000 INITIAL : state 1 sum of square of distances to other adiabatic states Occ 0.000000 Virt 0.000000 INITIAL : state 2 sum of square of distances to other adiabatic states Occ 0.000000 Virt 0.000000 INITIAL : state 3 sum of square of distances to other adiabatic states Occ 0.000000 Virt 0.000000 Calling Random Orthogonal Matrix... RandomSeed = 25 location random matrix in checkantisymmetry: max_diff = 0.000000e+00 location random matrix in checkunitary: max_diff = 2.220446e-16 initially ruedvalue = 3.25301441933607 showmatrix initial R-Matrix(0,0) = 0.8186430998 showmatrix initial R-Matrix(1,0) = -0.0057965661 showmatrix initial R-Matrix(2,0) = -0.0039549948 showmatrix initial R-Matrix(3,0) = 0.0045362933 showmatrix initial R-Matrix(0,1) = 0.0059534585 showmatrix initial R-Matrix(1,1) = 0.8132559781 showmatrix initial R-Matrix(2,1) = -0.0045201841 showmatrix initial R-Matrix(3,1) = 0.0024167645 showmatrix initial R-Matrix(0,2) = 0.0041549397 showmatrix initial R-Matrix(1,2) = 0.0045914874 showmatrix initial R-Matrix(2,2) = 0.8133112963 showmatrix initial R-Matrix(3,2) = -0.0065692802 showmatrix initial R-Matrix(0,3) = -0.0044964920 showmatrix initial R-Matrix(1,3) = -0.0021694008 showmatrix initial R-Matrix(2,3) = 0.0063073751 showmatrix initial R-Matrix(3,3) = 0.8078040450 JacSwp rnd 1 max_diff -9.999000e+03 ruedval 6.2886739920 JacSwp rnd 2 max_diff 6.111534e-01 ruedval 6.8650482269 JacSwp rnd 3 max_diff 5.127220e-02 ruedval 6.8674419012 JacSwp rnd 4 max_diff 1.370457e-06 ruedval 6.8674419012 JacSwp rnd 5 max_diff 7.834013e-08 ruedval 6.8674419012 In RUED_JACOBI SWEEPS for DIABATIC STATES ending in round 5 because max_change = 4.662937e-15 showmatrix final R-Matrix(0,0) = 1.7168604753 showmatrix final R-Matrix(1,0) = -0.0025100740 showmatrix final R-Matrix(2,0) = -0.0025100741 showmatrix final R-Matrix(3,0) = 0.0001309815 showmatrix final R-Matrix(0,1) = -0.0025100741 showmatrix final R-Matrix(1,1) = 1.7168604753 showmatrix final R-Matrix(2,1) = -0.0001309925 showmatrix final R-Matrix(3,1) = 0.0025100734 showmatrix final R-Matrix(0,2) = -0.0025100741 showmatrix final R-Matrix(1,2) = -0.0001310488 showmatrix final R-Matrix(2,2) = 1.7168604753 showmatrix final R-Matrix(3,2) = 0.0025100742 showmatrix final R-Matrix(0,3) = 0.0001310598 showmatrix final R-Matrix(1,3) = 0.0025100748 showmatrix final R-Matrix(2,3) = 0.0025100742 showmatrix final R-Matrix(3,3) = 1.7168604753 showmatrix final adiabatic -> diabatic RotMatrix(0,0) = 0.4999999852 showmatrix final adiabatic -> diabatic RotMatrix(1,0) = 0.4999895669 showmatrix final adiabatic -> diabatic RotMatrix(2,0) = 0.5000104625 showmatrix final adiabatic -> diabatic RotMatrix(3,0) = -0.4999999851 showmatrix final adiabatic -> diabatic RotMatrix(0,1) = -0.4999999897 showmatrix final adiabatic -> diabatic RotMatrix(1,1) = 0.5000104586 showmatrix final adiabatic -> diabatic RotMatrix(2,1) = -0.4999895624 showmatrix final adiabatic -> diabatic RotMatrix(3,1) = -0.4999999891 showmatrix final adiabatic -> diabatic RotMatrix(0,2) = -0.5000000106 showmatrix final adiabatic -> diabatic RotMatrix(1,2) = -0.5000104370 showmatrix final adiabatic -> diabatic RotMatrix(2,2) = 0.4999895415 showmatrix final adiabatic -> diabatic RotMatrix(3,2) = -0.5000000107 showmatrix final adiabatic -> diabatic RotMatrix(0,3) = -0.5000000145 showmatrix final adiabatic -> diabatic RotMatrix(1,3) = 0.4999895370 showmatrix final adiabatic -> diabatic RotMatrix(2,3) = 0.5000104332 showmatrix final adiabatic -> diabatic RotMatrix(3,3) = 0.5000000151 location RotMatrix in boys_diabatic_nogs in checkunitary: max_diff = 6.661338e-16 showing H in adiabatic representation: NO coupling elements!!! showmatrix adiabatH(0,0) = 1.4135001070 showmatrix adiabatH(1,0) = 0.0000000000 showmatrix adiabatH(2,0) = 0.0000000000 showmatrix adiabatH(3,0) = 0.0000000000 showmatrix adiabatH(0,1) = 0.0000000000 showmatrix adiabatH(1,1) = 1.4319079816 showmatrix adiabatH(2,1) = 0.0000000000 showmatrix adiabatH(3,1) = 0.0000000000 showmatrix adiabatH(0,2) = 0.0000000000 showmatrix adiabatH(1,2) = 0.0000000000 showmatrix adiabatH(2,2) = 1.4319079817 showmatrix adiabatH(3,2) = 0.0000000000 showmatrix adiabatH(0,3) = 0.0000000000 showmatrix adiabatH(1,3) = 0.0000000000 showmatrix adiabatH(2,3) = 0.0000000000 showmatrix adiabatH(3,3) = 1.4510336120 getting H in diabatic representation: WITH coupling elements!!! showmatrix diabatH(0,0) = 1.4320874206 showmatrix diabatH(1,0) = 0.0093833757 showmatrix diabatH(2,0) = 0.0093833762 showmatrix diabatH(3,0) = -0.0001794389 showmatrix diabatH(0,1) = 0.0093833757 showmatrix diabatH(1,1) = 1.4320874206 showmatrix diabatH(2,1) = 0.0001794389 showmatrix diabatH(3,1) = -0.0093833763 showmatrix diabatH(0,2) = 0.0093833762 showmatrix diabatH(1,2) = 0.0001794389 showmatrix diabatH(2,2) = 1.4320874206 showmatrix diabatH(3,2) = -0.0093833767 showmatrix diabatH(0,3) = -0.0001794389 showmatrix diabatH(1,3) = -0.0093833763 showmatrix diabatH(2,3) = -0.0093833767 showmatrix diabatH(3,3) = 1.4320874206 FINAL CENTER LOCATIONS Spin Occ : state 0 x 0.000 y 1.886 z -1.886 Virt x 0.000 y 1.713 z -1.713 FINAL CENTER LOCATIONS Spin Occ : state 1 x -0.000 y 1.886 z 1.886 Virt x -0.000 y 1.713 z 1.713 FINAL CENTER LOCATIONS Spin Occ : state 2 x -0.000 y -1.886 z -1.886 Virt x -0.000 y -1.713 z -1.713 FINAL CENTER LOCATIONS Spin Occ : state 3 x 0.000 y -1.886 z 1.886 Virt x -0.000 y -1.713 z 1.713 FINAL CENTER2 LOCATIONS: state 0 Occ x 0.385 y 3.972 z 3.972 Virt x 0.836 y 4.266 z 4.266 FINAL CENTER2 LOCATIONS: state 1 Occ x 0.385 y 3.972 z 3.972 Virt x 0.836 y 4.266 z 4.266 FINAL CENTER2 LOCATIONS: state 2 Occ x 0.385 y 3.972 z 3.972 Virt x 0.836 y 4.266 z 4.266 FINAL CENTER2 LOCATIONS: state 3 Occ x 0.385 y 3.972 z 3.972 Virt x 0.836 y 4.266 z 4.266 FINAL STANDARD DEVIATIONS: state 0 Occ x 0.620 y 0.646 z 0.646 Virt x 0.914 y 1.154 z 1.154 FINAL STANDARD DEVIATIONS: state 1 Occ x 0.620 y 0.646 z 0.646 Virt x 0.914 y 1.154 z 1.154 FINAL STANDARD DEVIATIONS: state 2 Occ x 0.620 y 0.646 z 0.646 Virt x 0.914 y 1.154 z 1.154 FINAL STANDARD DEVIATIONS: state 3 Occ x 0.620 y 0.646 z 0.646 Virt x 0.914 y 1.154 z 1.154 FINAL: state 0 sum of square of distances to other Centers Occ 56.890459 Virt 46.948335 FINAL: state 1 sum of square of distances to other Centers Occ 56.890459 Virt 46.948335 FINAL: state 2 sum of square of distances to other Centers Occ 56.890459 Virt 46.948335 FINAL: state 3 sum of square of distances to other Centers Occ 56.890459 Virt 46.948335 Calculating ER second derivative! Everything should be negative. If so, we are done. location hessian --max_diff from checksymmetry = 0.000000e+00 eval of hessian: count 0 eval -10.580427 eval of hessian: count 1 eval -10.580427 eval of hessian: count 2 eval -9.173326 eval of hessian: count 3 eval -9.171222 eval of hessian: count 4 eval -9.171222 eval of hessian: count 5 eval -9.169603 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.959 -0.912 -0.912 -0.870 -- Virtual -- 1.195 1.408 1.408 1.644 2.136 2.160 2.160 2.172 2.176 2.183 2.183 2.189 2.229 2.261 2.261 2.326 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 He 0.000000 2 He 0.000000 3 He 0.000000 4 He 0.000000 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 0.0000 Tot 0.0000 Quadrupole Moments (Debye-Ang) XX -4.1560 XY 0.0000 YY -4.2267 XZ 0.0000 YZ 0.0000 ZZ -4.2267 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ 0.0000 YZZ 0.0000 ZZZ 0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -2.0782 XXXY 0.0000 XXYY -4.8638 XYYY 0.0000 YYYY -27.1814 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -4.8638 XYZZ 0.0000 YYZZ -9.1767 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -27.1814 ----------------------------------------------------------------- Archival summary: 1\1\dellman2\SP\HF\6-31G**\e4\distrib\11Feb2011\0\\#,HF,6-31G**,\\0,1\He\He,1,2\He,2,2,1,90\He,3,2,2,90,1,0,0\\HF=-11.4125725\\@ Total job time: 0.35s(wall), 0.18s(cpu) Fri Feb 11 11:12:32 2011 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* 0 sent ACK to 0 now end server 0 ...