----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.5 release Git: Rev {HEAD} e9f4d6d D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, and A. Jiang Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Wednesday, 27 April 2022 09:59PM Process ID: 12 Host: chemcompute-node-0.novalocal PSIDATADIR: /usr/local/share/psi4 Memory: 500.0 MiB Threads: 1 ==> Input File <== -------------------------------------------------------------------------- # # Psi4 Calculation input file # # memory 2000 mb molecule { no_com 2 1 Cr -0.000 0.000 -0.000 C -0.002 0.003 -1.916 C -0.002 0.003 1.916 C 1.748 0.784 -0.000 C -1.747 -0.790 0.000 C -0.787 1.748 0.000 C 0.788 -1.746 -0.000 O -0.005 0.006 -3.066 O -0.005 0.006 3.066 O 2.800 1.249 -0.000 O -2.794 -1.266 0.000 O -1.258 2.797 0.000 O 1.263 -2.794 -0.000 symmetry c1 } set { basis 6-31G* geom_maxiter 200 reference RHF WRITER_FILE_LABEL Psi4 NORMAL_MODES_WRITE true } E, wfn = optimize('B3LYP', return_wfn=True) wfn.write_molden('Psi4.molden') oeprop(wfn, 'DIPOLE', 'QUADRUPOLE', 'MULTIPOLE(4)', 'MO_EXTENTS', 'MULLIKEN_CHARGES', 'LOWDIN_CHARGES', 'WIBERG_LOWDIN_INDICES', 'MAYER_INDICES', 'NO_OCCUPATIONS') print_variables() scf_e, scf_wfn = frequencies('B3LYP', return_wfn=True, dertype=1) -------------------------------------------------------------------------- Memory set to 1.863 GiB by Python driver. Scratch directory: /scratch/ gradient() will perform analytic gradient computation. *** tstart() called on chemcompute-node-0.novalocal *** at Wed Apr 27 21:59:26 2022 => Loading Basis Set <= Name: 6-31G* Role: ORBITAL Keyword: BASIS atoms 1 entry CR line 561 file /usr/local/share/psi4/basis/6-31gs.gbs atoms 2-7 entry C line 111 file /usr/local/share/psi4/basis/6-31gs.gbs atoms 8-13 entry O line 145 file /usr/local/share/psi4/basis/6-31gs.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 1907 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: Cs Geometry (in Angstrom), charge = 2, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- CR 0.000000000000 0.000000000000 0.000000000000 51.940506230000 C -0.002000000000 0.003000000000 -1.916000000000 12.000000000000 C -0.002000000000 0.003000000000 1.916000000000 12.000000000000 C 1.748000000000 0.784000000000 0.000000000000 12.000000000000 C -1.747000000000 -0.790000000000 0.000000000000 12.000000000000 C -0.787000000000 1.748000000000 0.000000000000 12.000000000000 C 0.788000000000 -1.746000000000 0.000000000000 12.000000000000 O -0.005000000000 0.006000000000 -3.066000000000 15.994914619570 O -0.005000000000 0.006000000000 3.066000000000 15.994914619570 O 2.800000000000 1.249000000000 0.000000000000 15.994914619570 O -2.794000000000 -1.266000000000 0.000000000000 15.994914619570 O -1.258000000000 2.797000000000 0.000000000000 15.994914619570 O 1.263000000000 -2.794000000000 0.000000000000 15.994914619570 Running in c1 symmetry. Rotational constants: A = 0.02168 B = 0.02167 C = 0.02166 [cm^-1] Rotational constants: A = 650.05309 B = 649.61803 C = 649.45142 [MHz] Nuclear repulsion = 978.631062503290764 Charge = 2 Multiplicity = 1 Electrons = 106 Nalpha = 53 Nbeta = 53 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31G* Blend: 6-31G* Number of shells: 84 Number of basis functions: 219 Number of Cartesian functions: 219 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.1.5 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 276519 Total Blocks = 2169 Max Points = 256 Max Functions = 198 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31G* AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry CR line 1726 file /usr/local/share/psi4/basis/def2-universal-jkfit.gbs atoms 2-7 entry C line 121 file /usr/local/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-13 entry O line 221 file /usr/local/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.484 GiB; user supplied 0.484 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 495 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 8.6821 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G* AUX) Blend: CC-PVDZ-JKFIT + DEF2-UNIVERSAL-JKFIT Number of shells: 346 Number of basis functions: 1349 Number of Cartesian functions: 1349 Spherical Harmonics?: false Max angular momentum: 6 Cached 50.0% of DFT collocation blocks in 0.519 [GiB]. Minimum eigenvalue in the overlap matrix is 3.9201807927E-04. Reciprocal condition number of the overlap matrix is 5.3696032547E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 219 219 ------------------------- Total 219 219 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -1722.69432420687258 -1.72269e+03 0.00000e+00 @DF-RKS iter 1: -1720.67668502154152 2.01764e+00 1.48095e-02 DIIS @DF-RKS iter 2: -1705.57403026261431 1.51027e+01 2.97487e-02 DIIS @DF-RKS iter 3: -1722.23142553689081 -1.66574e+01 8.78707e-03 DIIS @DF-RKS iter 4: -1722.69198494558827 -4.60559e-01 7.42016e-03 DIIS @DF-RKS iter 5: -1723.47759644303756 -7.85611e-01 3.01935e-03 DIIS @DF-RKS iter 6: -1723.61455009881911 -1.36954e-01 7.39669e-04 DIIS @DF-RKS iter 7: -1723.62238952958796 -7.83943e-03 2.70501e-04 DIIS @DF-RKS iter 8: -1723.62350494934390 -1.11542e-03 9.99784e-05 DIIS @DF-RKS iter 9: -1723.62367529156245 -1.70342e-04 2.07975e-05 DIIS @DF-RKS iter 10: -1723.62368229021081 -6.99865e-06 8.49447e-06 DIIS @DF-RKS iter 11: -1723.62368335446035 -1.06425e-06 4.39601e-06 DIIS @DF-RKS iter 12: -1723.62368362993311 -2.75473e-07 1.75348e-06 DIIS @DF-RKS iter 13: -1723.62368368633838 -5.64053e-08 3.21017e-07 DIIS @DF-RKS iter 14: -1723.62368368930470 -2.96632e-09 6.57195e-08 DIIS @DF-RKS iter 15: -1723.62368369053888 -1.23418e-09 5.97257e-08 DIIS @DF-RKS iter 16: -1723.62368369090245 -3.63571e-10 5.90736e-08 DIIS @DF-RKS iter 17: -1723.62368369099408 -9.16316e-11 5.67782e-08 DIIS @DF-RKS iter 18: -1723.62368368896273 2.03136e-09 5.32970e-08 DIIS @DF-RKS iter 19: -1723.62368368307648 5.88625e-09 4.59691e-08 DIIS @DF-RKS iter 20: -1723.62368368291641 1.60071e-10 1.88443e-08 DIIS @DF-RKS iter 21: -1723.62368368288094 3.54703e-11 1.05035e-08 DIIS @DF-RKS iter 22: -1723.62368368287616 4.77485e-12 1.44733e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 106.0000012658 ; deviation = 1.266e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -216.206151 2A -25.217537 3A -21.516604 4A -21.516601 5A -21.490074 6A -19.653743 7A -19.653643 8A -19.653627 9A -19.653532 10A -19.613389 11A -19.613388 12A -10.714798 13A -10.714776 14A -10.714760 15A -10.714752 16A -10.685441 17A -10.685428 18A -3.354985 19A -2.316055 20A -2.316035 21A -2.268711 22A -1.534763 23A -1.534138 24A -1.534120 25A -1.533609 26A -1.500451 27A -1.500345 28A -1.013523 29A -0.955419 30A -0.953016 31A -0.952980 32A -0.929732 33A -0.922778 34A -0.880700 35A -0.866596 36A -0.861480 37A -0.858057 38A -0.857994 39A -0.853886 40A -0.853866 41A -0.851190 42A -0.839247 43A -0.832798 44A -0.832384 45A -0.826619 46A -0.826595 47A -0.811637 48A -0.811627 49A -0.798781 50A -0.798778 51A -0.787788 52A -0.669157 53A -0.669141 Virtual: 54A -0.609716 55A -0.436287 56A -0.432813 57A -0.432699 58A -0.427852 59A -0.415612 60A -0.409033 61A -0.409027 62A -0.408484 63A -0.396483 64A -0.396474 65A -0.381416 66A -0.367696 67A -0.349107 68A -0.349105 69A -0.288693 70A -0.240259 71A -0.240219 72A -0.232849 73A -0.010950 74A -0.004247 75A 0.012263 76A 0.012329 77A 0.013708 78A 0.032830 79A 0.100371 80A 0.108897 81A 0.109246 82A 0.112335 83A 0.114017 84A 0.114112 85A 0.206877 86A 0.220428 87A 0.224253 88A 0.224270 89A 0.307831 90A 0.311161 91A 0.311340 92A 0.325666 93A 0.328451 94A 0.362581 95A 0.376119 96A 0.376147 97A 0.391843 98A 0.391908 99A 0.404199 100A 0.410992 101A 0.435787 102A 0.463864 103A 0.479876 104A 0.504735 105A 0.504803 106A 0.524791 107A 0.540480 108A 0.554627 109A 0.554654 110A 0.612924 111A 0.620574 112A 0.620859 113A 0.629384 114A 0.631582 115A 0.659512 116A 0.696377 117A 0.703766 118A 0.703843 119A 0.762508 120A 0.773671 121A 0.773693 122A 0.776600 123A 0.792628 124A 0.792651 125A 1.044310 126A 1.055159 127A 1.055222 128A 1.075791 129A 1.091966 130A 1.093669 131A 1.093749 132A 1.097743 133A 1.098089 134A 1.108071 135A 1.108200 136A 1.117086 137A 1.122718 138A 1.135216 139A 1.135294 140A 1.146403 141A 1.147643 142A 1.150085 143A 1.163286 144A 1.167644 145A 1.167903 146A 1.171905 147A 1.173289 148A 1.185695 149A 1.281489 150A 1.315082 151A 1.363219 152A 1.363802 153A 1.371547 154A 1.374090 155A 1.385201 156A 1.387471 157A 1.387540 158A 1.393093 159A 1.396064 160A 1.514647 161A 1.553232 162A 1.558678 163A 1.558782 164A 1.569355 165A 1.572333 166A 1.572465 167A 1.576129 168A 1.587803 169A 1.601784 170A 1.658199 171A 1.665470 172A 1.665556 173A 1.671570 174A 1.671800 175A 1.743863 176A 1.753113 177A 1.753166 178A 1.771455 179A 1.838984 180A 1.839765 181A 1.846937 182A 2.028850 183A 2.200767 184A 2.218759 185A 2.218816 186A 2.288583 187A 2.292200 188A 2.292489 189A 2.355493 190A 2.369390 191A 2.375252 192A 2.375306 193A 2.382829 194A 2.382882 195A 2.555925 196A 2.575117 197A 2.617151 198A 2.617289 199A 2.646035 200A 2.656361 201A 2.739971 202A 2.763025 203A 2.827896 204A 2.875935 205A 2.876303 206A 2.912844 207A 3.610567 208A 3.611049 209A 3.623065 210A 3.639920 211A 3.794254 212A 3.816285 213A 4.147218 214A 4.163355 215A 4.240529 216A 4.240751 217A 4.269158 218A 4.346671 219A 14.127903 Final Occupation by Irrep: A DOCC [ 53 ] @DF-RKS Final Energy: -1723.62368368287616 => Energetics <= Nuclear Repulsion Energy = 978.6310625032907637 One-Electron Energy = -4269.6652073915911387 Two-Electron Energy = 1673.5083408217492433 DFT Exchange-Correlation Energy = -106.0978796163249456 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -1723.6236836828761625 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0076 Y: -0.0076 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0044 Y: 0.0109 Z: 0.0000 Dipole Moment: [e a0] X: -0.0031 Y: 0.0034 Z: 0.0000 Total: 0.0046 Dipole Moment: [D] X: -0.0079 Y: 0.0086 Z: 0.0000 Total: 0.0117 *** tstop() called on chemcompute-node-0.novalocal at Wed Apr 27 22:00:22 2022 Module time: user time = 55.59 seconds = 0.93 minutes system time = 1.17 seconds = 0.02 minutes total time = 56 seconds = 0.93 minutes Total time: user time = 55.59 seconds = 0.93 minutes system time = 1.17 seconds = 0.02 minutes total time = 56 seconds = 0.93 minutes *** tstart() called on chemcompute-node-0.novalocal *** at Wed Apr 27 22:00:22 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: Cs Geometry (in Angstrom), charge = 2, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- CR 0.000000000000 0.000000000000 0.000000000000 51.940506230000 C -0.002000000000 0.003000000000 -1.916000000000 12.000000000000 C -0.002000000000 0.003000000000 1.916000000000 12.000000000000 C 1.748000000000 0.784000000000 0.000000000000 12.000000000000 C -1.747000000000 -0.790000000000 0.000000000000 12.000000000000 C -0.787000000000 1.748000000000 0.000000000000 12.000000000000 C 0.788000000000 -1.746000000000 0.000000000000 12.000000000000 O -0.005000000000 0.006000000000 -3.066000000000 15.994914619570 O -0.005000000000 0.006000000000 3.066000000000 15.994914619570 O 2.800000000000 1.249000000000 0.000000000000 15.994914619570 O -2.794000000000 -1.266000000000 0.000000000000 15.994914619570 O -1.258000000000 2.797000000000 0.000000000000 15.994914619570 O 1.263000000000 -2.794000000000 0.000000000000 15.994914619570 Nuclear repulsion = 978.631062503290764 ==> Basis Set <== Basis Set: 6-31G* Blend: 6-31G* Number of shells: 84 Number of basis functions: 219 Number of Cartesian functions: 219 Spherical Harmonics?: false Max angular momentum: 3 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory [MiB]: 1430 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G* AUX) Blend: CC-PVDZ-JKFIT + DEF2-UNIVERSAL-JKFIT Number of shells: 346 Number of basis functions: 1349 Number of Cartesian functions: 1349 Spherical Harmonics?: false Max angular momentum: 6 ==> DFT Potential <== => LibXC <= Version 5.1.5 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 276519 Total Blocks = 2169 Max Points = 256 Max Functions = 198 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000769579112 -0.000535046040 0.000000390150 2 0.000124328485 0.000007482144 0.069985921425 3 0.000124296810 0.000007534415 -0.069985805120 4 -0.088608132230 -0.039141280226 -0.000000040632 5 0.087778871744 0.039952713121 -0.000000030958 6 0.039345905891 -0.087704959649 0.000000000997 7 -0.040357314857 0.089042100920 -0.000000074089 8 -0.000152380830 0.000112756069 -0.046946342556 9 -0.000152375715 0.000112748928 0.046946002288 10 0.046713145605 0.020504098360 -0.000000006497 11 -0.046397838113 -0.021171579210 -0.000000008196 12 -0.020669960186 0.046074243306 -0.000000008062 13 0.021481669154 -0.047252310952 0.000000001258 *** tstop() called on chemcompute-node-0.novalocal at Wed Apr 27 22:00:35 2022 Module time: user time = 12.14 seconds = 0.20 minutes system time = 0.33 seconds = 0.01 minutes total time = 13 seconds = 0.22 minutes Total time: user time = 67.73 seconds = 1.13 minutes system time = 1.50 seconds = 0.03 minutes total time = 69 seconds = 1.15 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Internal coordinates to be generated automatically. Detected frag 1 with atoms: 1 2 3 4 5 6 7 8 9 10 11 12 13 ---Fragment 1 Bond Connectivity--- 1 : 2 3 4 5 6 7 2 : 1 8 3 : 1 9 4 : 1 10 5 : 1 11 6 : 1 12 7 : 1 13 8 : 2 9 : 3 10 : 4 11 : 5 12 : 6 13 : 7 ---Fragment 1 Geometry and Gradient--- CR 0.0000000000 0.0000000000 0.0000000000 C -0.0037794523 0.0056691784 -3.6207152564 C -0.0037794523 0.0056691784 3.6207152564 C 3.3032412673 1.4815452824 0.0000000000 C -3.3013515412 -1.4928836391 0.0000000000 C -1.4872144607 3.3032412673 0.0000000000 C 1.4891041869 -3.2994618150 0.0000000000 O -0.0094486306 0.0113383568 -5.7939003007 O -0.0094486306 0.0113383568 5.7939003007 O 5.2912331513 2.3602679307 0.0000000000 O -5.2798947945 -2.3923932748 0.0000000000 O -2.3772754658 5.2855639729 0.0000000000 O 2.3867240965 -5.2798947945 0.0000000000 0.0007695791 -0.0005350460 0.0000003901 0.0001243285 0.0000074821 0.0699859214 0.0001242968 0.0000075344 -0.0699858051 -0.0886081322 -0.0391412802 -0.0000000406 0.0877788717 0.0399527131 -0.0000000310 0.0393459059 -0.0877049596 0.0000000010 -0.0403573149 0.0890421009 -0.0000000741 -0.0001523808 0.0001127561 -0.0469463426 -0.0001523757 0.0001127489 0.0469460023 0.0467131456 0.0205040984 -0.0000000065 -0.0463978381 -0.0211715792 -0.0000000082 -0.0206699602 0.0460742433 -0.0000000081 0.0214816692 -0.0472523110 0.0000000013 Previous optimization step data not found. Starting new optimization. ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 3.620722 1.916003 R(1,3) = 3.620722 1.916003 R(1,4) = 3.620273 1.915766 R(1,5) = 3.623206 1.917318 R(1,6) = 3.622597 1.916996 R(1,7) = 3.619928 1.915583 R(2,8) = 2.173200 1.150008 R(3,9) = 2.173200 1.150008 R(4,10) = 2.173537 1.150187 R(5,11) = 2.173419 1.150124 R(6,12) = 2.172973 1.149888 R(7,13) = 2.174359 1.150621 L(1,2,8) = 3.139712 179.892253 l(1,2,8) = 3.141593 180.000000 L(1,3,9) = 3.139712 179.892253 l(1,3,9) = 3.141593 180.000000 L(1,4,10) = 3.136170 179.689323 l(1,4,10) = 3.141593 180.000000 L(1,5,11) = 3.139578 179.884585 l(1,5,11) = 3.141593 180.000000 L(1,6,12) = 3.140570 179.941387 l(1,6,12) = 3.141593 180.000000 L(1,7,13) = 3.139993 179.908342 l(1,7,13) = 3.141593 180.000000 L(2,1,3) = 3.137829 179.784361 l(2,1,3) = 3.141593 180.000000 B(2,1,4) = 1.571108 90.017857 B(2,1,5) = 1.570490 89.982469 B(2,1,6) = 1.568940 89.893644 B(2,1,7) = 1.572653 90.106372 B(3,1,4) = 1.571108 90.017857 B(3,1,5) = 1.570490 89.982469 B(3,1,6) = 1.568940 89.893644 B(3,1,7) = 1.572653 90.106372 L(4,1,5) = 3.138524 179.824172 l(4,1,5) = 3.141593 180.000000 B(4,1,6) = 1.572224 90.081813 B(4,1,7) = 1.568464 89.866355 B(5,1,6) = 1.572437 90.094015 B(5,1,7) = 1.570060 89.957817 L(6,1,7) = 3.140688 179.948168 l(6,1,7) = 3.141593 180.000000 Current energy : -1723.6236836829 Generating empirical Hessian (Schlegel '84) for each fragment. Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.48833 Projected energy change by RFO approximation: -0.1195746607 Back-transformation to cartesian coordinates... Could not converge backtransformation. Using first guess instead. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 1.916003 0.189815 0.061934 1.977938 2 R(1,3) = 1.916003 0.189816 0.034977 1.950980 3 R(1,4) = 1.915766 0.377776 321.034773 322.950540 4 R(1,5) = 1.917318 0.374393 321.294462 323.211780 5 R(1,6) = 1.916996 0.375925 321.241061 323.158056 6 R(1,7) = 1.915583 0.377776 321.004225 322.919809 7 R(2,8) = 1.150008 -0.386781 0.007566 1.157574 8 R(3,9) = 1.150008 -0.386778 -0.009058 1.140950 9 R(4,10) = 1.150187 -0.420295 192.741441 193.891627 10 R(5,11) = 1.150124 -0.420176 192.732183 193.882307 11 R(6,12) = 1.149888 -0.416037 192.692366 193.842254 12 R(7,13) = 1.150621 -0.427645 192.815689 193.966310 13 L(1,2,8) = 179.892253 0.000003 -0.160811 179.731442 14 l(1,2,8) = 180.000000 0.000004 0.000000 180.000000 15 L(1,3,9) = 179.892253 0.000003 -0.094730 179.797523 16 l(1,3,9) = 180.000000 -0.000004 0.000000 180.000000 17 L(1,4,10) = 179.689323 0.000022 -0.013213 179.676110 18 l(1,4,10) = 180.000000 -0.000000 0.000000 180.000000 19 L(1,5,11) = 179.884585 0.000012 0.013173 179.897758 20 l(1,5,11) = 180.000000 0.000000 0.000000 180.000000 21 L(1,6,12) = 179.941387 0.000003 -0.013137 179.928250 22 l(1,6,12) = 180.000000 -0.000000 0.000000 180.000000 23 L(1,7,13) = 179.908342 0.000010 0.013318 179.921660 24 l(1,7,13) = 180.000000 -0.000000 0.000000 180.000000 25 L(2,1,3) = 179.784361 0.000024 -17.558243 162.226117 26 l(2,1,3) = 180.000000 -0.008371 0.000000 180.000000 27 B(2,1,4) = 90.017857 0.004129 -0.032310 89.985547 28 B(2,1,5) = 89.982469 -0.004132 0.067191 90.049660 29 B(2,1,6) = 89.893644 0.000699 -11.451620 78.442023 30 B(2,1,7) = 90.106372 -0.000696 11.451564 101.557936 31 B(3,1,4) = 90.017857 0.004130 3.007725 93.025582 32 B(3,1,5) = 89.982469 -0.004131 -2.989748 86.992721 33 B(3,1,6) = 89.893644 0.000700 -5.856824 84.036820 34 B(3,1,7) = 90.106372 -0.000696 5.859556 95.965929 35 L(4,1,5) = 179.824172 -0.000005 0.000039 179.824211 36 l(4,1,5) = 180.000000 0.000001 0.000000 180.000000 37 B(4,1,6) = 90.081813 -0.000003 -0.000012 90.081801 38 B(4,1,7) = 89.866355 0.000001 0.000001 89.866356 39 B(5,1,6) = 90.094015 0.000009 -0.000027 90.093988 40 B(5,1,7) = 89.957817 -0.000006 0.000038 89.957855 41 L(6,1,7) = 179.948168 -0.000002 -0.000011 179.948157 42 l(6,1,7) = 180.000000 0.000001 0.000000 180.000000