***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 4.1.1 - RELEASE - With contributions from (in alphabetic order): Daniel Aravena : Magnetic Properties Michael Atanasov : Ab Initio Ligand Field Theory Alexander A. Auer : GIAO ZORA Ute Becker : Parallelization Giovanni Bistoni : ED, Open-shell LED Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia : C-PCM Hessian Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : AUTO-CI Lucas Lang : DCDCAS Dagmar Lenk : GEPOL surface, SMD Dimitrios Liakos : Extrapolation schemes; parallel MDCI Dimitrios Manganas : ROCIS; embedding schemes Dimitrios Pantazis : SARC Basis sets Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB Michael Roemelt : Restricted open shell CIS Masaaki Saitow : Open-shell DLPNO Barbara Sandhoefer : DKH picture change effects Avijit Sen : IP-ROCIS Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Bernardo de Souza : ESD, SOC TD-DFT Georgi Stoychev : AutoAux, RI-MP2 NMR Willem Van den Heuvel : Paramagnetic NMR Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF Ed Valeev : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Jiri Pittner, Ondrej Demel : Mk-CCSD Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model Lars Goerigk : TD-DFT with DH, B97 family of functionals V. Asgeirsson, H. Jonsson : NEB implementation FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-TZVP F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: Geometry Optimization ===> : Switching off AutoStart For restart on a previous wavefunction, please use MOREAD INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = EtPhide.inp | 1> #Calculationg Reference Substrate Anion for EtPh Using O3LYP | 2> !UKS Opt Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-TZVP def2/J KDIIS SOSCF TightSCF Pal8 KeepDens | 3> | 4> %MaxCore 1000 | 5> | 6> %SCF | 7> SOSCFStart 0.000333 | 8> MaxIter 500 | 9> end | 10> | 11> * xyz -1 1 | 12> C 0.01825 0.18664 -0.60144 | 13> C 0.86775 0.66597 -0.16155 | 14> H 1.80883 0.08441 -0.32982 | 15> H 0.76646 0.7819 0.94469 | 16> H 1.05026 1.67796 -0.5959 | 17> H 0.11781 0.06177 -1.70914 | 18> C -1.52885 1.21112 -0.25981 | 19> C -1.46722 2.44128 0.42449 | 20> H -0.52209 2.83656 0.77028 | 21> C -2.63119 3.17523 0.66648 | 22> H -2.57345 4.12037 1.19127 | 23> C -3.86587 2.68885 0.23323 | 24> H -4.76656 3.25823 0.42439 | 25> C -3.93729 1.46847 -0.44533 | 26> H -4.89583 1.09295 -0.77804 | 27> H -2.83279 -0.21165 -1.21656 | 28> C -2.77165 0.73296 -0.69298 | 29> * | 30> | 31> ****END OF INPUT**** ================================================================================ ***************************** * Geometry Optimization Run * ***************************** Geometry optimization settings: Update method Update .... BFGS Choice of coordinates CoordSys .... Z-matrix Internals Initial Hessian InHess .... Almoef's Model Convergence Tolerances: Energy Change TolE .... 5.0000e-06 Eh Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr Max. Displacement TolMAXD .... 4.0000e-03 bohr RMS Displacement TolRMSD .... 2.0000e-03 bohr ------------------------------------------------------------------------------ ORCA OPTIMIZATION COORDINATE SETUP ------------------------------------------------------------------------------ The optimization will be done in new redundant internal coordinates Making redundant internal coordinates ... (new redundants) done Evaluating the initial hessian ... (Almloef) done Evaluating the coordinates ... done Calculating the B-matrix .... done Calculating the G-matrix .... done Diagonalizing the G-matrix .... done Small eigenvalue found = 2.592e-02 The first mode is .... 33 The number of degrees of freedom .... 45 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,C 0) 1.0700 2.024278 2. B(H 2,C 1) 1.1190 0.323711 3. B(H 3,C 1) 1.1169 0.326216 4. B(H 4,C 1) 1.1163 0.326954 5. B(H 5,C 0) 1.1192 0.323527 6. B(C 6,C 0) 1.8867 0.100744 7. B(C 7,C 6) 1.4090 0.582615 8. B(H 8,C 7) 1.0812 0.371872 9. B(C 9,C 7) 1.3972 0.608567 10. B(H 10,C 9) 1.0826 0.370020 11. B(C 11,C 9) 1.3960 0.611264 12. B(H 12,C 11) 1.0826 0.370052 13. B(C 13,C 11) 1.3982 0.606329 14. B(H 14,C 13) 1.0819 0.370975 15. B(C 16,C 6) 1.4003 0.601609 16. B(C 16,H 15) 1.0817 0.371194 17. B(C 16,C 13) 1.4004 0.601453 18. A(C 1,C 0,H 5) 112.7219 0.425695 19. A(C 1,C 0,C 6) 109.4705 0.387946 20. A(H 5,C 0,C 6) 108.2248 0.259729 21. A(C 0,C 1,H 2) 111.9040 0.425738 22. A(H 3,C 1,H 4) 107.8254 0.282108 23. A(C 0,C 1,H 3) 112.4381 0.426326 24. A(H 2,C 1,H 3) 106.2097 0.281673 25. A(H 2,C 1,H 4) 105.9706 0.281771 26. A(C 0,C 1,H 4) 112.0834 0.426499 27. A(C 7,C 6,C 16) 119.1552 0.426932 28. A(C 0,C 6,C 7) 121.7444 0.314512 29. A(C 0,C 6,C 16) 119.0998 0.316156 30. A(H 8,C 7,C 9) 118.7367 0.353720 31. A(C 6,C 7,C 9) 120.4180 0.427812 32. A(C 6,C 7,H 8) 120.8452 0.351122 33. A(C 7,C 9,C 11) 120.0040 0.431514 34. A(C 7,C 9,H 10) 119.8770 0.353421 35. A(H 10,C 9,C 11) 120.1190 0.353686 36. A(H 12,C 11,C 13) 120.1502 0.353206 37. A(C 9,C 11,C 13) 119.9947 0.431228 38. A(C 9,C 11,H 12) 119.8552 0.353691 39. A(H 14,C 13,C 16) 120.0520 0.352872 40. A(C 11,C 13,C 16) 120.1158 0.429977 41. A(C 11,C 13,H 14) 119.8322 0.353355 42. A(C 13,C 16,H 15) 119.8146 0.352907 43. A(C 6,C 16,H 15) 119.8726 0.352923 44. A(C 6,C 16,C 13) 120.3119 0.429374 45. D(H 2,C 1,C 0,H 5) -60.1675 0.446469 46. D(H 3,C 1,C 0,H 5) -179.6103 0.446469 47. D(H 4,C 1,C 0,H 5) 58.7246 0.446469 48. D(H 3,C 1,C 0,C 6) 59.8807 0.446469 49. D(H 2,C 1,C 0,C 6) 179.3235 0.446469 50. D(H 4,C 1,C 0,C 6) -61.7844 0.446469 51. D(C 7,C 6,C 0,C 1) 2.7364 0.002018 52. D(C 16,C 6,C 0,C 1) -176.9839 0.002018 53. D(C 16,C 6,C 0,H 5) 59.8046 0.002018 54. D(C 7,C 6,C 0,H 5) -120.4751 0.002018 55. D(C 9,C 7,C 6,C 16) -0.0655 0.023331 56. D(H 8,C 7,C 6,C 16) -179.9455 0.023331 57. D(H 8,C 7,C 6,C 0) 0.3344 0.023331 58. D(C 9,C 7,C 6,C 0) -179.7856 0.023331 59. D(H 10,C 9,C 7,C 6) -179.8725 0.025571 60. D(C 11,C 9,C 7,H 8) -179.9147 0.025571 61. D(C 11,C 9,C 7,C 6) 0.2028 0.025571 62. D(H 10,C 9,C 7,H 8) 0.0100 0.025571 63. D(C 13,C 11,C 9,H 10) 179.9436 0.025812 64. D(C 13,C 11,C 9,C 7) -0.1318 0.025812 65. D(H 12,C 11,C 9,H 10) -0.0904 0.025812 66. D(H 12,C 11,C 9,C 7) 179.8341 0.025812 67. D(C 16,C 13,C 11,H 12) 179.9587 0.025373 68. D(C 16,C 13,C 11,C 9) -0.0755 0.025373 69. D(H 14,C 13,C 11,H 12) -0.0989 0.025373 70. D(H 14,C 13,C 11,C 9) 179.8670 0.025373 71. D(H 15,C 16,C 6,C 7) -179.7995 0.024958 72. D(H 15,C 16,C 6,C 0) -0.0719 0.024958 73. D(C 13,C 16,C 6,C 7) -0.1423 0.024958 74. D(C 6,C 16,C 13,C 11) 0.2135 0.024944 75. D(C 13,C 16,C 6,C 0) 179.5854 0.024958 76. D(H 15,C 16,C 13,H 14) -0.0714 0.024944 77. D(H 15,C 16,C 13,C 11) 179.8709 0.024944 78. D(C 6,C 16,C 13,H 14) -179.7288 0.024944 ----------------------------------------------------------------- Number of atoms .... 17 Number of degrees of freedom .... 78 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.018250 0.186640 -0.601440 C 0.867750 0.665970 -0.161550 H 1.808830 0.084410 -0.329820 H 0.766460 0.781900 0.944690 H 1.050260 1.677960 -0.595900 H 0.117810 0.061770 -1.709140 C -1.528850 1.211120 -0.259810 C -1.467220 2.441280 0.424490 H -0.522090 2.836560 0.770280 C -2.631190 3.175230 0.666480 H -2.573450 4.120370 1.191270 C -3.865870 2.688850 0.233230 H -4.766560 3.258230 0.424390 C -3.937290 1.468470 -0.445330 H -4.895830 1.092950 -0.778040 H -2.832790 -0.211650 -1.216560 C -2.771650 0.732960 -0.692980 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.034488 0.352698 -1.136557 1 C 6.0000 0 12.011 1.639810 1.258501 -0.305285 2 H 1.0000 0 1.008 3.418193 0.159512 -0.623269 3 H 1.0000 0 1.008 1.448399 1.477577 1.785205 4 H 1.0000 0 1.008 1.984704 3.170885 -1.126088 5 H 1.0000 0 1.008 0.222629 0.116728 -3.229807 6 C 6.0000 0 12.011 -2.889108 2.288685 -0.490970 7 C 6.0000 0 12.011 -2.772644 4.613351 0.802170 8 H 1.0000 0 1.008 -0.986607 5.360322 1.455618 9 C 6.0000 0 12.011 -4.972229 6.000315 1.259465 10 H 1.0000 0 1.008 -4.863116 7.786371 2.251174 11 C 6.0000 0 12.011 -7.305436 5.081190 0.440741 12 H 1.0000 0 1.008 -9.007493 6.157162 0.801981 13 C 6.0000 0 12.011 -7.440400 2.775006 -0.841552 14 H 1.0000 0 1.008 -9.251778 2.065376 -1.470283 15 H 1.0000 0 1.008 -5.353197 -0.399961 -2.298965 16 C 6.0000 0 12.011 -5.237659 1.385094 -1.309542 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.070005005128 0.00000000 0.00000000 H 2 1 0 1.118998835075 111.90396764 0.00000000 H 2 1 3 1.116900338705 112.43805610 240.55717070 H 2 1 3 1.116285618782 112.08339183 118.89206196 H 1 2 3 1.119153251570 112.72186467 299.83254256 C 1 2 3 1.886740241077 109.47053823 179.32353123 C 7 1 2 1.409027456262 121.74444083 2.73637244 H 8 7 1 1.081243598548 120.84518681 0.33441482 C 8 7 1 1.397164243566 120.41803761 180.21437474 H 10 8 7 1.082602453027 119.87695289 180.12750402 C 10 8 7 1.395960518532 120.00395699 0.20278722 H 12 10 8 1.082579422537 119.85518826 179.83409092 C 12 10 8 1.398167312735 119.99465144 359.86817249 H 14 12 10 1.081901172058 119.83220587 179.86696504 H 14 12 10 2.153489999350 145.95393260 0.02493888 C 16 14 12 1.081740342273 34.34712661 359.80060461 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.022016421618 0.00000000 0.00000000 H 2 1 0 2.114601342469 111.90396764 0.00000000 H 2 1 3 2.110635759037 112.43805610 240.55717070 H 2 1 3 2.109474106733 112.08339183 118.89206196 H 1 2 3 2.114893147355 112.72186467 299.83254256 C 1 2 3 3.565422341484 109.47053823 179.32353123 C 7 1 2 2.662676007511 121.74444083 2.73637244 H 8 7 1 2.043254285310 120.84518681 0.33441482 C 8 7 1 2.640257784447 120.41803761 180.21437474 H 10 8 7 2.045822148132 119.87695289 180.12750402 C 10 8 7 2.637983073792 120.00395699 0.20278722 H 12 10 8 2.045778626813 119.85518826 179.83409092 C 12 10 8 2.642153310469 119.99465144 359.86817249 H 14 12 10 2.044496919158 119.83220587 179.86696504 H 14 12 10 4.069506330910 145.95393260 0.02493888 C 16 14 12 2.044192994909 34.34712661 359.80060461 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 2 Type H : 5s1p contracted to 3s1p pattern {311/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2H basis set group => 2 Atom 3H basis set group => 2 Atom 4H basis set group => 2 Atom 5H basis set group => 2 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11C basis set group => 1 Atom 12H basis set group => 2 Atom 13C basis set group => 1 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16C basis set group => 1 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2H basis set group => 2 Atom 3H basis set group => 2 Atom 4H basis set group => 2 Atom 5H basis set group => 2 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11C basis set group => 1 Atom 12H basis set group => 2 Atom 13C basis set group => 1 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16C basis set group => 1 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 214 # of primitive gaussian functions ... 440 # of contracted shells ... 124 # of contracted basis functions ... 302 Highest angular momentum ... 3 Maximum contraction depth ... 6 Auxiliary gaussian basis set: # of primitive gaussian shells ... 264 # of primitive gaussian functions ... 704 # of contracted shells ... 165 # of contracted aux-basis functions ... 491 Highest angular momentum ... 4 Maximum contraction depth ... 7 Ratio of auxiliary to basis functions ... 1.63 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.001 sec) 7077 of 7750 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.001 sec) Storage of shell pair data ... done ( 0.002 sec) Shell pair data done in ( 0.004 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.314 sec ( 0.005 min) One electron matrix time ... 0.049 sec ( 0.001 min) = 15.5% Schwartz matrix evaluation time ... 0.228 sec ( 0.004 min) = 72.7% Two index repulsion integral time ... 0.006 sec ( 0.000 min) = 1.9% Cholesky decomposition of V ... 0.004 sec ( 0.000 min) = 1.4% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... OPTX Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 491 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... EtPhide Hartree-Fock type HFTyp .... UHF Total Charge Charge .... -1 Multiplicity Mult .... 1 Number of Electrons NEL .... 58 Basis Dimension Dim .... 302 Nuclear Repulsion ENuc .... 328.5027218024 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 500 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.400e-06 Time for diagonalization ... 0.015 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.024 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18852 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 18852 Total number of batches ... 303 Average number of points per batch ... 62 Average number of grid points per atom ... 1109 Average number of shells per batch ... 78.87 (63.61%) Average number of basis functions per batch ... 192.15 (63.63%) Average number of large shells per batch ... 61.15 (77.54%) Average number of large basis fcns per batch ... 145.31 (75.62%) Maximum spatial batch extension ... 20.05, 20.39, 18.65 au Average spatial batch extension ... 0.38, 0.49, 0.38 au Time for grid setup = 0.075 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.0 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.1 sec) promolecular density results # of electrons = 56.984662736 EX = -38.177747538 EC = -1.867689729 EX+EC = -40.045437266 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.3 sec) ------------------ -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 6998 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 6998 Total number of batches ... 117 Average number of points per batch ... 59 Average number of grid points per atom ... 412 Average number of shells per batch ... 80.88 (65.22%) Average number of basis functions per batch ... 198.38 (65.69%) Average number of large shells per batch ... 63.56 (78.59%) Average number of large basis fcns per batch ... 151.56 (76.40%) Maximum spatial batch extension ... 16.13, 16.08, 13.49 au Average spatial batch extension ... 0.55, 0.53, 0.51 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8891 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8891 Total number of batches ... 146 Average number of points per batch ... 60 Average number of grid points per atom ... 523 Average number of shells per batch ... 80.35 (64.80%) Average number of basis functions per batch ... 196.45 (65.05%) Average number of large shells per batch ... 62.60 (77.91%) Average number of large basis fcns per batch ... 148.80 (75.74%) Maximum spatial batch extension ... 14.05, 16.71, 14.69 au Average spatial batch extension ... 0.44, 0.49, 0.48 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16458 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 16458 Total number of batches ... 264 Average number of points per batch ... 62 Average number of grid points per atom ... 968 Average number of shells per batch ... 79.44 (64.07%) Average number of basis functions per batch ... 193.74 (64.15%) Average number of large shells per batch ... 61.94 (77.97%) Average number of large basis fcns per batch ... 147.59 (76.18%) Maximum spatial batch extension ... 18.98, 19.35, 18.44 au Average spatial batch extension ... 0.38, 0.42, 0.38 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.245 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 537 GEPOL Volume ... 1006.9724 GEPOL Surface-area ... 567.0176 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -309.1148609080 0.000000000000 0.09363934 0.00177433 0.0774588 0.114050300 1 -309.2870467344 -0.172185826358 0.22723734 0.00375208 0.0603419 0.083333383 2 -309.3537692898 -0.066722555466 0.18636319 0.00252486 0.0480247 0.063493299 3 -309.4036764906 -0.049907200752 0.29926252 0.00241100 0.0280093 0.037371426 4 -309.4282909490 -0.024614458418 0.06990010 0.00115459 0.0089904 0.008632682 5 -309.4308242841 -0.002533335087 0.16724207 0.00315471 0.0068503 0.005838668 6 -309.4330986903 -0.002274406232 0.11834649 0.00178392 0.0060303 0.006007396 7 -309.4340061301 -0.000907439777 0.05908254 0.00116754 0.0027021 0.003461537 8 -309.4344941185 -0.000487988444 0.01766109 0.00033824 0.0006631 0.000847461 9 -309.4344958327 -0.000001714163 0.00744079 0.00008670 0.0008099 0.000926854 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 10 -309.43451969 -0.0000238586 0.000165 0.000165 0.002153 0.000045 *** Restarting incremental Fock matrix formation *** 11 -309.43452588 -0.0000061892 0.000163 0.000748 0.001478 0.000031 12 -309.43452390 0.0000019788 0.000397 0.000466 0.001250 0.000017 13 -309.43452650 -0.0000025984 0.000032 0.000138 0.000476 0.000006 14 -309.43452641 0.0000000853 0.000060 0.000102 0.000249 0.000003 15 -309.43452656 -0.0000001409 0.000007 0.000026 0.000143 0.000002 16 -309.43452655 0.0000000063 0.000009 0.000013 0.000083 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 17 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73209 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.2 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 73209 Total number of batches ... 1151 Average number of points per batch ... 63 Average number of grid points per atom ... 4306 Average number of shells per batch ... 73.94 (59.63%) Average number of basis functions per batch ... 178.65 (59.16%) Average number of large shells per batch ... 56.83 (76.85%) Average number of large basis fcns per batch ... 134.06 (75.04%) Maximum spatial batch extension ... 16.26, 17.86, 16.03 au Average spatial batch extension ... 0.27, 0.28, 0.27 au Final grid set up in 0.4 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000717494 Integrated number of electrons ... 57.999973534 Previous integrated no of electrons ... 57.991679768 Old exchange energy = -5.219033944 Eh New exchange energy = -5.219033119 Eh Exchange energy change after final integration = 0.000000826 Eh Total energy after final integration = -309.435243224 Eh Final COS-X integration done in = 2.975 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -309.43524322 Eh -8420.16104 eV Components: Nuclear Repulsion : 328.50272180 Eh 8939.01351 eV Electronic Energy : -637.93796503 Eh -17359.17455 eV One Electron Energy: -1077.55017516 Eh -29321.63095 eV Two Electron Energy: 439.61221013 Eh 11962.45640 eV CPCM Dielectric : -0.09521786 Eh -2.59101 eV Virial components: Potential Energy : -618.75911744 Eh -16837.29158 eV Kinetic Energy : 309.32387422 Eh 8417.13054 eV Virial Ratio : 2.00036004 DFT components: N(Alpha) : 28.999986766786 electrons N(Beta) : 28.999986766786 electrons N(Total) : 57.999973533573 electrons E(X) : -38.974448594188 Eh E(C) : -2.248216022124 Eh E(XC) : -41.222664616311 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : 0.95118578 Charge-correction : -0.00683609 Eh -0.18602 eV Free-energy (cav+disp) : 0.00381665 Eh 0.10386 eV Corrected G(solv) : -309.43826266 Eh -8420.24320 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.3969e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.5511e-16 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.4235e-18 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.3849e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 7.1653e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (EtPhide.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.021019 -272.6858 1 1.0000 -10.018680 -272.6221 2 1.0000 -10.018339 -272.6129 3 1.0000 -10.015819 -272.5443 4 1.0000 -10.014133 -272.4984 5 1.0000 -10.012506 -272.4541 6 1.0000 -9.958113 -270.9740 7 1.0000 -9.931360 -270.2461 8 1.0000 -0.801648 -21.8140 9 1.0000 -0.771655 -20.9978 10 1.0000 -0.697218 -18.9723 11 1.0000 -0.684606 -18.6291 12 1.0000 -0.556804 -15.1514 13 1.0000 -0.546608 -14.8740 14 1.0000 -0.480234 -13.0678 15 1.0000 -0.471124 -12.8199 16 1.0000 -0.424863 -11.5611 17 1.0000 -0.406076 -11.0499 18 1.0000 -0.405418 -11.0320 19 1.0000 -0.393351 -10.7036 20 1.0000 -0.378869 -10.3095 21 1.0000 -0.344768 -9.3816 22 1.0000 -0.334175 -9.0934 23 1.0000 -0.310145 -8.4395 24 1.0000 -0.300105 -8.1663 25 1.0000 -0.230112 -6.2617 26 1.0000 -0.223250 -6.0749 27 1.0000 -0.206322 -5.6143 28 1.0000 -0.089365 -2.4318 29 0.0000 -0.007964 -0.2167 30 0.0000 0.002088 0.0568 31 0.0000 0.052346 1.4244 32 0.0000 0.057397 1.5619 33 0.0000 0.070064 1.9065 34 0.0000 0.087380 2.3777 35 0.0000 0.092211 2.5092 36 0.0000 0.101334 2.7574 37 0.0000 0.112760 3.0684 38 0.0000 0.126917 3.4536 39 0.0000 0.136276 3.7082 40 0.0000 0.146839 3.9957 41 0.0000 0.152930 4.1614 42 0.0000 0.165323 4.4987 43 0.0000 0.185883 5.0581 44 0.0000 0.197509 5.3745 45 0.0000 0.211061 5.7433 46 0.0000 0.217002 5.9049 47 0.0000 0.227072 6.1789 48 0.0000 0.235372 6.4048 49 0.0000 0.244107 6.6425 50 0.0000 0.250860 6.8262 51 0.0000 0.261373 7.1123 52 0.0000 0.275200 7.4886 53 0.0000 0.279163 7.5964 54 0.0000 0.291646 7.9361 55 0.0000 0.306065 8.3285 56 0.0000 0.311946 8.4885 57 0.0000 0.342511 9.3202 58 0.0000 0.348504 9.4833 59 0.0000 0.353421 9.6171 60 0.0000 0.356184 9.6923 61 0.0000 0.367861 10.0100 62 0.0000 0.380597 10.3566 63 0.0000 0.398777 10.8513 64 0.0000 0.401400 10.9227 65 0.0000 0.408379 11.1126 66 0.0000 0.413420 11.2497 67 0.0000 0.422791 11.5047 68 0.0000 0.428560 11.6617 69 0.0000 0.436761 11.8849 70 0.0000 0.451539 12.2870 71 0.0000 0.466765 12.7013 72 0.0000 0.477808 13.0018 73 0.0000 0.485373 13.2077 74 0.0000 0.492670 13.4062 75 0.0000 0.502748 13.6805 76 0.0000 0.512480 13.9453 77 0.0000 0.532033 14.4774 78 0.0000 0.545132 14.8338 79 0.0000 0.551505 15.0072 80 0.0000 0.573310 15.6005 81 0.0000 0.591311 16.0904 82 0.0000 0.639554 17.4032 83 0.0000 0.645922 17.5764 84 0.0000 0.653207 17.7747 85 0.0000 0.683732 18.6053 86 0.0000 0.686542 18.6817 87 0.0000 0.709397 19.3037 88 0.0000 0.734792 19.9947 89 0.0000 0.747311 20.3354 90 0.0000 0.749372 20.3915 91 0.0000 0.754870 20.5411 92 0.0000 0.779837 21.2205 93 0.0000 0.802647 21.8411 94 0.0000 0.807955 21.9856 95 0.0000 0.827806 22.5258 96 0.0000 0.859209 23.3803 97 0.0000 0.873496 23.7690 98 0.0000 0.882877 24.0243 99 0.0000 0.892352 24.2821 100 0.0000 0.920056 25.0360 101 0.0000 0.938102 25.5270 102 0.0000 0.945943 25.7404 103 0.0000 0.953181 25.9374 104 0.0000 1.000327 27.2203 105 0.0000 1.013050 27.5665 106 0.0000 1.029348 28.0100 107 0.0000 1.042299 28.3624 108 0.0000 1.055769 28.7289 109 0.0000 1.068206 29.0674 110 0.0000 1.103850 30.0373 111 0.0000 1.121577 30.5197 112 0.0000 1.142998 31.1026 113 0.0000 1.172677 31.9102 114 0.0000 1.186414 32.2840 115 0.0000 1.200310 32.6621 116 0.0000 1.213668 33.0256 117 0.0000 1.221582 33.2409 118 0.0000 1.235014 33.6064 119 0.0000 1.250199 34.0196 120 0.0000 1.261730 34.3334 121 0.0000 1.270986 34.5853 122 0.0000 1.304024 35.4843 123 0.0000 1.323784 36.0220 124 0.0000 1.384137 37.6643 125 0.0000 1.389957 37.8227 126 0.0000 1.395772 37.9809 127 0.0000 1.443322 39.2748 128 0.0000 1.459687 39.7201 129 0.0000 1.469928 39.9988 130 0.0000 1.476630 40.1811 131 0.0000 1.493530 40.6410 132 0.0000 1.508849 41.0579 133 0.0000 1.525853 41.5206 134 0.0000 1.531132 41.6642 135 0.0000 1.536671 41.8149 136 0.0000 1.561534 42.4915 137 0.0000 1.598599 43.5001 138 0.0000 1.606018 43.7020 139 0.0000 1.633058 44.4378 140 0.0000 1.636644 44.5354 141 0.0000 1.664124 45.2831 142 0.0000 1.675816 45.6013 143 0.0000 1.684571 45.8395 144 0.0000 1.694693 46.1149 145 0.0000 1.697251 46.1846 146 0.0000 1.702189 46.3189 147 0.0000 1.730809 47.0977 148 0.0000 1.750519 47.6340 149 0.0000 1.814583 49.3773 150 0.0000 1.839293 50.0497 151 0.0000 1.849939 50.3394 152 0.0000 1.889485 51.4155 153 0.0000 1.897683 51.6386 154 0.0000 1.936019 52.6817 155 0.0000 1.959748 53.3275 156 0.0000 1.995270 54.2941 157 0.0000 2.015575 54.8466 158 0.0000 2.036357 55.4121 159 0.0000 2.058053 56.0025 160 0.0000 2.070169 56.3321 161 0.0000 2.096936 57.0605 162 0.0000 2.101891 57.1954 163 0.0000 2.133305 58.0502 164 0.0000 2.160203 58.7821 165 0.0000 2.179195 59.2989 166 0.0000 2.204976 60.0005 167 0.0000 2.221917 60.4614 168 0.0000 2.232126 60.7392 169 0.0000 2.285093 62.1806 170 0.0000 2.308911 62.8287 171 0.0000 2.312898 62.9372 172 0.0000 2.369153 64.4679 173 0.0000 2.384545 64.8868 174 0.0000 2.412290 65.6417 175 0.0000 2.449944 66.6664 176 0.0000 2.471785 67.2607 177 0.0000 2.481863 67.5349 178 0.0000 2.499471 68.0141 179 0.0000 2.519933 68.5709 180 0.0000 2.545471 69.2658 181 0.0000 2.558056 69.6082 182 0.0000 2.587535 70.4104 183 0.0000 2.598997 70.7223 184 0.0000 2.601414 70.7881 185 0.0000 2.624238 71.4091 186 0.0000 2.643715 71.9391 187 0.0000 2.657086 72.3030 188 0.0000 2.659241 72.3616 189 0.0000 2.668151 72.6041 190 0.0000 2.675234 72.7968 191 0.0000 2.692401 73.2639 192 0.0000 2.718692 73.9794 193 0.0000 2.730371 74.2972 194 0.0000 2.753347 74.9224 195 0.0000 2.760611 75.1200 196 0.0000 2.763725 75.2048 197 0.0000 2.783098 75.7319 198 0.0000 2.805267 76.3352 199 0.0000 2.812204 76.5240 200 0.0000 2.821590 76.7794 201 0.0000 2.835735 77.1643 202 0.0000 2.842397 77.3455 203 0.0000 2.869795 78.0911 204 0.0000 2.878707 78.3336 205 0.0000 2.917135 79.3793 206 0.0000 2.925796 79.6150 207 0.0000 2.944559 80.1255 208 0.0000 2.988524 81.3219 209 0.0000 3.010697 81.9252 210 0.0000 3.021288 82.2134 211 0.0000 3.032152 82.5090 212 0.0000 3.066313 83.4386 213 0.0000 3.080118 83.8143 214 0.0000 3.105691 84.5102 215 0.0000 3.114649 84.7539 216 0.0000 3.118772 84.8661 217 0.0000 3.127293 85.0980 218 0.0000 3.137181 85.3670 219 0.0000 3.147523 85.6485 220 0.0000 3.154257 85.8317 221 0.0000 3.173057 86.3433 222 0.0000 3.191982 86.8582 223 0.0000 3.208110 87.2971 224 0.0000 3.216581 87.5276 225 0.0000 3.240512 88.1788 226 0.0000 3.252505 88.5051 227 0.0000 3.260528 88.7235 228 0.0000 3.273870 89.0865 229 0.0000 3.306874 89.9846 230 0.0000 3.329218 90.5926 231 0.0000 3.344898 91.0193 232 0.0000 3.360967 91.4566 233 0.0000 3.363884 91.5359 234 0.0000 3.388282 92.1998 235 0.0000 3.392483 92.3142 236 0.0000 3.436057 93.4999 237 0.0000 3.444966 93.7423 238 0.0000 3.472024 94.4786 239 0.0000 3.490050 94.9691 240 0.0000 3.499059 95.2142 241 0.0000 3.531413 96.0946 242 0.0000 3.539658 96.3190 243 0.0000 3.547597 96.5350 244 0.0000 3.601384 97.9986 245 0.0000 3.645327 99.1944 246 0.0000 3.678507 100.0973 247 0.0000 3.722629 101.2979 248 0.0000 3.758864 102.2839 249 0.0000 3.795201 103.2727 250 0.0000 3.800024 103.4039 251 0.0000 3.853501 104.8591 252 0.0000 3.870740 105.3282 253 0.0000 3.913959 106.5043 254 0.0000 3.940644 107.2304 255 0.0000 3.974522 108.1522 256 0.0000 4.005096 108.9842 257 0.0000 4.021515 109.4310 258 0.0000 4.042337 109.9976 259 0.0000 4.046989 110.1242 260 0.0000 4.065785 110.6356 261 0.0000 4.122194 112.1706 262 0.0000 4.155167 113.0678 263 0.0000 4.164059 113.3098 264 0.0000 4.172110 113.5289 265 0.0000 4.174449 113.5925 266 0.0000 4.185203 113.8852 267 0.0000 4.200078 114.2899 268 0.0000 4.235759 115.2608 269 0.0000 4.269047 116.1667 270 0.0000 4.277859 116.4065 271 0.0000 4.316491 117.4577 272 0.0000 4.355526 118.5199 273 0.0000 4.394841 119.5897 274 0.0000 4.464596 121.4878 275 0.0000 4.560308 124.0923 276 0.0000 4.594619 125.0259 277 0.0000 4.618386 125.6727 278 0.0000 4.638529 126.2208 279 0.0000 4.694308 127.7386 280 0.0000 4.729578 128.6984 281 0.0000 4.818684 131.1230 282 0.0000 4.857282 132.1734 283 0.0000 4.865727 132.4032 284 0.0000 4.940792 134.4458 285 0.0000 4.991627 135.8291 286 0.0000 5.009057 136.3034 287 0.0000 5.067603 137.8965 288 0.0000 5.139562 139.8546 289 0.0000 5.171860 140.7335 290 0.0000 5.264415 143.2520 291 0.0000 5.332983 145.1179 292 0.0000 5.423808 147.5893 293 0.0000 5.577130 151.7614 294 0.0000 21.942110 597.0752 295 0.0000 22.136464 602.3638 296 0.0000 22.526051 612.9650 297 0.0000 22.548498 613.5758 298 0.0000 22.609233 615.2285 299 0.0000 22.666090 616.7757 300 0.0000 23.028578 626.6395 301 0.0000 23.425952 637.4526 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.021019 -272.6858 1 1.0000 -10.018680 -272.6221 2 1.0000 -10.018339 -272.6129 3 1.0000 -10.015819 -272.5443 4 1.0000 -10.014133 -272.4984 5 1.0000 -10.012506 -272.4541 6 1.0000 -9.958113 -270.9740 7 1.0000 -9.931360 -270.2461 8 1.0000 -0.801648 -21.8140 9 1.0000 -0.771655 -20.9978 10 1.0000 -0.697218 -18.9723 11 1.0000 -0.684606 -18.6291 12 1.0000 -0.556804 -15.1514 13 1.0000 -0.546608 -14.8740 14 1.0000 -0.480234 -13.0678 15 1.0000 -0.471124 -12.8199 16 1.0000 -0.424863 -11.5611 17 1.0000 -0.406076 -11.0499 18 1.0000 -0.405418 -11.0320 19 1.0000 -0.393351 -10.7036 20 1.0000 -0.378869 -10.3095 21 1.0000 -0.344768 -9.3816 22 1.0000 -0.334175 -9.0934 23 1.0000 -0.310145 -8.4395 24 1.0000 -0.300105 -8.1663 25 1.0000 -0.230112 -6.2617 26 1.0000 -0.223250 -6.0749 27 1.0000 -0.206322 -5.6143 28 1.0000 -0.089365 -2.4318 29 0.0000 -0.007964 -0.2167 30 0.0000 0.002088 0.0568 31 0.0000 0.052346 1.4244 32 0.0000 0.057397 1.5619 33 0.0000 0.070064 1.9065 34 0.0000 0.087380 2.3777 35 0.0000 0.092211 2.5092 36 0.0000 0.101334 2.7574 37 0.0000 0.112760 3.0684 38 0.0000 0.126917 3.4536 39 0.0000 0.136276 3.7082 40 0.0000 0.146839 3.9957 41 0.0000 0.152930 4.1614 42 0.0000 0.165323 4.4987 43 0.0000 0.185883 5.0581 44 0.0000 0.197509 5.3745 45 0.0000 0.211061 5.7433 46 0.0000 0.217002 5.9049 47 0.0000 0.227072 6.1789 48 0.0000 0.235372 6.4048 49 0.0000 0.244107 6.6425 50 0.0000 0.250860 6.8262 51 0.0000 0.261373 7.1123 52 0.0000 0.275200 7.4886 53 0.0000 0.279163 7.5964 54 0.0000 0.291646 7.9361 55 0.0000 0.306065 8.3285 56 0.0000 0.311946 8.4885 57 0.0000 0.342511 9.3202 58 0.0000 0.348504 9.4833 59 0.0000 0.353421 9.6171 60 0.0000 0.356184 9.6923 61 0.0000 0.367861 10.0100 62 0.0000 0.380597 10.3566 63 0.0000 0.398777 10.8513 64 0.0000 0.401400 10.9227 65 0.0000 0.408379 11.1126 66 0.0000 0.413420 11.2497 67 0.0000 0.422791 11.5047 68 0.0000 0.428560 11.6617 69 0.0000 0.436761 11.8849 70 0.0000 0.451539 12.2870 71 0.0000 0.466765 12.7013 72 0.0000 0.477808 13.0018 73 0.0000 0.485373 13.2077 74 0.0000 0.492670 13.4062 75 0.0000 0.502748 13.6805 76 0.0000 0.512480 13.9453 77 0.0000 0.532033 14.4774 78 0.0000 0.545132 14.8338 79 0.0000 0.551505 15.0072 80 0.0000 0.573310 15.6005 81 0.0000 0.591311 16.0904 82 0.0000 0.639554 17.4032 83 0.0000 0.645922 17.5764 84 0.0000 0.653207 17.7747 85 0.0000 0.683732 18.6053 86 0.0000 0.686542 18.6817 87 0.0000 0.709397 19.3037 88 0.0000 0.734792 19.9947 89 0.0000 0.747311 20.3354 90 0.0000 0.749372 20.3915 91 0.0000 0.754870 20.5411 92 0.0000 0.779837 21.2205 93 0.0000 0.802647 21.8411 94 0.0000 0.807955 21.9856 95 0.0000 0.827806 22.5258 96 0.0000 0.859209 23.3803 97 0.0000 0.873496 23.7690 98 0.0000 0.882877 24.0243 99 0.0000 0.892352 24.2821 100 0.0000 0.920056 25.0360 101 0.0000 0.938102 25.5270 102 0.0000 0.945943 25.7404 103 0.0000 0.953181 25.9374 104 0.0000 1.000327 27.2203 105 0.0000 1.013050 27.5665 106 0.0000 1.029348 28.0100 107 0.0000 1.042299 28.3624 108 0.0000 1.055769 28.7289 109 0.0000 1.068206 29.0674 110 0.0000 1.103850 30.0373 111 0.0000 1.121577 30.5197 112 0.0000 1.142998 31.1026 113 0.0000 1.172677 31.9102 114 0.0000 1.186414 32.2840 115 0.0000 1.200310 32.6621 116 0.0000 1.213668 33.0256 117 0.0000 1.221582 33.2409 118 0.0000 1.235014 33.6064 119 0.0000 1.250199 34.0196 120 0.0000 1.261730 34.3334 121 0.0000 1.270986 34.5853 122 0.0000 1.304024 35.4843 123 0.0000 1.323784 36.0220 124 0.0000 1.384137 37.6643 125 0.0000 1.389957 37.8227 126 0.0000 1.395772 37.9809 127 0.0000 1.443322 39.2748 128 0.0000 1.459687 39.7201 129 0.0000 1.469928 39.9988 130 0.0000 1.476630 40.1811 131 0.0000 1.493530 40.6410 132 0.0000 1.508849 41.0579 133 0.0000 1.525853 41.5206 134 0.0000 1.531132 41.6642 135 0.0000 1.536671 41.8149 136 0.0000 1.561534 42.4915 137 0.0000 1.598599 43.5001 138 0.0000 1.606018 43.7020 139 0.0000 1.633058 44.4378 140 0.0000 1.636644 44.5354 141 0.0000 1.664124 45.2831 142 0.0000 1.675816 45.6013 143 0.0000 1.684571 45.8395 144 0.0000 1.694693 46.1149 145 0.0000 1.697251 46.1846 146 0.0000 1.702189 46.3189 147 0.0000 1.730809 47.0977 148 0.0000 1.750519 47.6340 149 0.0000 1.814583 49.3773 150 0.0000 1.839293 50.0497 151 0.0000 1.849939 50.3394 152 0.0000 1.889485 51.4155 153 0.0000 1.897683 51.6386 154 0.0000 1.936019 52.6817 155 0.0000 1.959748 53.3275 156 0.0000 1.995270 54.2941 157 0.0000 2.015575 54.8466 158 0.0000 2.036357 55.4121 159 0.0000 2.058053 56.0025 160 0.0000 2.070169 56.3321 161 0.0000 2.096936 57.0605 162 0.0000 2.101891 57.1954 163 0.0000 2.133305 58.0502 164 0.0000 2.160203 58.7821 165 0.0000 2.179195 59.2989 166 0.0000 2.204976 60.0005 167 0.0000 2.221917 60.4614 168 0.0000 2.232126 60.7392 169 0.0000 2.285093 62.1806 170 0.0000 2.308911 62.8287 171 0.0000 2.312898 62.9372 172 0.0000 2.369153 64.4679 173 0.0000 2.384545 64.8868 174 0.0000 2.412290 65.6417 175 0.0000 2.449944 66.6664 176 0.0000 2.471785 67.2607 177 0.0000 2.481863 67.5349 178 0.0000 2.499471 68.0141 179 0.0000 2.519933 68.5709 180 0.0000 2.545471 69.2658 181 0.0000 2.558056 69.6082 182 0.0000 2.587535 70.4104 183 0.0000 2.598997 70.7223 184 0.0000 2.601414 70.7881 185 0.0000 2.624238 71.4091 186 0.0000 2.643715 71.9391 187 0.0000 2.657086 72.3030 188 0.0000 2.659241 72.3616 189 0.0000 2.668151 72.6041 190 0.0000 2.675234 72.7968 191 0.0000 2.692401 73.2639 192 0.0000 2.718692 73.9794 193 0.0000 2.730371 74.2972 194 0.0000 2.753347 74.9224 195 0.0000 2.760611 75.1200 196 0.0000 2.763725 75.2048 197 0.0000 2.783098 75.7319 198 0.0000 2.805267 76.3352 199 0.0000 2.812204 76.5240 200 0.0000 2.821590 76.7794 201 0.0000 2.835735 77.1643 202 0.0000 2.842397 77.3455 203 0.0000 2.869795 78.0911 204 0.0000 2.878707 78.3336 205 0.0000 2.917135 79.3793 206 0.0000 2.925796 79.6150 207 0.0000 2.944559 80.1255 208 0.0000 2.988524 81.3219 209 0.0000 3.010697 81.9252 210 0.0000 3.021288 82.2134 211 0.0000 3.032152 82.5090 212 0.0000 3.066313 83.4386 213 0.0000 3.080118 83.8143 214 0.0000 3.105691 84.5102 215 0.0000 3.114649 84.7539 216 0.0000 3.118772 84.8661 217 0.0000 3.127293 85.0980 218 0.0000 3.137181 85.3670 219 0.0000 3.147523 85.6485 220 0.0000 3.154257 85.8317 221 0.0000 3.173057 86.3433 222 0.0000 3.191982 86.8582 223 0.0000 3.208110 87.2971 224 0.0000 3.216581 87.5276 225 0.0000 3.240512 88.1788 226 0.0000 3.252505 88.5051 227 0.0000 3.260528 88.7235 228 0.0000 3.273870 89.0865 229 0.0000 3.306874 89.9846 230 0.0000 3.329218 90.5926 231 0.0000 3.344898 91.0193 232 0.0000 3.360967 91.4566 233 0.0000 3.363884 91.5359 234 0.0000 3.388282 92.1998 235 0.0000 3.392483 92.3142 236 0.0000 3.436057 93.4999 237 0.0000 3.444966 93.7423 238 0.0000 3.472024 94.4786 239 0.0000 3.490050 94.9691 240 0.0000 3.499059 95.2142 241 0.0000 3.531413 96.0946 242 0.0000 3.539658 96.3190 243 0.0000 3.547597 96.5350 244 0.0000 3.601384 97.9986 245 0.0000 3.645327 99.1944 246 0.0000 3.678507 100.0973 247 0.0000 3.722629 101.2979 248 0.0000 3.758864 102.2839 249 0.0000 3.795201 103.2727 250 0.0000 3.800024 103.4039 251 0.0000 3.853501 104.8591 252 0.0000 3.870740 105.3282 253 0.0000 3.913959 106.5043 254 0.0000 3.940644 107.2304 255 0.0000 3.974522 108.1522 256 0.0000 4.005096 108.9842 257 0.0000 4.021515 109.4310 258 0.0000 4.042337 109.9976 259 0.0000 4.046989 110.1242 260 0.0000 4.065785 110.6356 261 0.0000 4.122194 112.1706 262 0.0000 4.155167 113.0678 263 0.0000 4.164059 113.3098 264 0.0000 4.172110 113.5289 265 0.0000 4.174449 113.5925 266 0.0000 4.185203 113.8852 267 0.0000 4.200078 114.2899 268 0.0000 4.235759 115.2608 269 0.0000 4.269047 116.1667 270 0.0000 4.277859 116.4065 271 0.0000 4.316491 117.4577 272 0.0000 4.355526 118.5199 273 0.0000 4.394841 119.5897 274 0.0000 4.464596 121.4878 275 0.0000 4.560308 124.0923 276 0.0000 4.594619 125.0259 277 0.0000 4.618386 125.6727 278 0.0000 4.638529 126.2208 279 0.0000 4.694308 127.7386 280 0.0000 4.729578 128.6984 281 0.0000 4.818684 131.1230 282 0.0000 4.857282 132.1734 283 0.0000 4.865727 132.4032 284 0.0000 4.940792 134.4458 285 0.0000 4.991627 135.8291 286 0.0000 5.009057 136.3034 287 0.0000 5.067603 137.8965 288 0.0000 5.139562 139.8546 289 0.0000 5.171860 140.7335 290 0.0000 5.264415 143.2520 291 0.0000 5.332983 145.1179 292 0.0000 5.423808 147.5893 293 0.0000 5.577130 151.7614 294 0.0000 21.942110 597.0752 295 0.0000 22.136464 602.3638 296 0.0000 22.526051 612.9650 297 0.0000 22.548498 613.5758 298 0.0000 22.609233 615.2285 299 0.0000 22.666090 616.7757 300 0.0000 23.028578 626.6395 301 0.0000 23.425952 637.4526 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 C : -0.844419 0.000000 1 C : 0.064989 0.000000 2 H : 0.100559 0.000000 3 H : 0.052416 0.000000 4 H : -0.125528 0.000000 5 H : 0.036333 0.000000 6 C : 0.148027 0.000000 7 C : -0.262947 0.000000 8 H : 0.108800 0.000000 9 C : -0.151785 0.000000 10 H : 0.108510 0.000000 11 C : -0.180701 0.000000 12 H : 0.119176 0.000000 13 C : -0.152305 0.000000 14 H : 0.115988 0.000000 15 H : 0.074269 0.000000 16 C : -0.211383 0.000000 Sum of atomic charges : -1.0000000 Sum of atomic spin populations: 0.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 C s : 3.247610 s : 3.247610 pz : 0.956246 p : 3.475876 px : 1.006530 py : 1.513100 dz2 : 0.033224 d : 0.113917 dxz : 0.022121 dyz : 0.007754 dx2y2 : 0.033199 dxy : 0.017620 f0 : 0.000660 f : 0.007015 f+1 : 0.001338 f-1 : 0.000758 f+2 : 0.000663 f-2 : 0.000608 f+3 : 0.002345 f-3 : 0.000643 1 C s : 2.728635 s : 2.728635 pz : 0.988368 p : 3.026567 px : 1.044412 py : 0.993786 dz2 : 0.059536 d : 0.175224 dxz : 0.003893 dyz : 0.008614 dx2y2 : 0.023174 dxy : 0.080009 f0 : 0.000415 f : 0.004585 f+1 : 0.001395 f-1 : 0.000311 f+2 : 0.000725 f-2 : 0.000345 f+3 : 0.000654 f-3 : 0.000739 2 H s : 0.879750 s : 0.879750 pz : 0.003945 p : 0.019690 px : 0.009845 py : 0.005901 3 H s : 0.927651 s : 0.927651 pz : 0.011571 p : 0.019932 px : 0.004388 py : 0.003973 4 H s : 1.103529 s : 1.103529 pz : 0.004873 p : 0.021999 px : 0.005317 py : 0.011808 5 H s : 0.942622 s : 0.942622 pz : 0.010384 p : 0.021045 px : 0.003800 py : 0.006861 6 C s : 3.185147 s : 3.185147 pz : 0.884367 p : 2.542292 px : 0.855187 py : 0.802738 dz2 : 0.015226 d : 0.117432 dxz : 0.020554 dyz : 0.014208 dx2y2 : 0.032316 dxy : 0.035129 f0 : 0.000432 f : 0.007102 f+1 : 0.000811 f-1 : 0.001270 f+2 : 0.000882 f-2 : 0.001121 f+3 : 0.001662 f-3 : 0.000924 7 C s : 3.169237 s : 3.169237 pz : 1.031229 p : 2.985871 px : 0.990856 py : 0.963786 dz2 : 0.010045 d : 0.100835 dxz : 0.017589 dyz : 0.014471 dx2y2 : 0.027135 dxy : 0.031594 f0 : 0.000736 f : 0.007004 f+1 : 0.000402 f-1 : 0.001368 f+2 : 0.000719 f-2 : 0.001287 f+3 : 0.001695 f-3 : 0.000797 8 H s : 0.868136 s : 0.868136 pz : 0.006208 p : 0.023064 px : 0.011450 py : 0.005406 9 C s : 3.196410 s : 3.196410 pz : 0.960146 p : 2.850743 px : 0.915425 py : 0.975173 dz2 : 0.007334 d : 0.097443 dxz : 0.023921 dyz : 0.010984 dx2y2 : 0.035364 dxy : 0.019840 f0 : 0.000854 f : 0.007189 f+1 : 0.001078 f-1 : 0.000609 f+2 : 0.000871 f-2 : 0.001058 f+3 : 0.001877 f-3 : 0.000841 10 H s : 0.869772 s : 0.869772 pz : 0.006997 p : 0.021717 px : 0.003892 py : 0.010828 11 C s : 3.175604 s : 3.175604 pz : 1.001848 p : 2.904958 px : 0.959042 py : 0.944067 dz2 : 0.013793 d : 0.093045 dxz : 0.014560 dyz : 0.012667 dx2y2 : 0.018894 dxy : 0.033131 f0 : 0.000541 f : 0.007095 f+1 : 0.000814 f-1 : 0.001488 f+2 : 0.000821 f-2 : 0.001039 f+3 : 0.001382 f-3 : 0.001010 12 H s : 0.858739 s : 0.858739 pz : 0.005337 p : 0.022084 px : 0.010011 py : 0.006737 13 C s : 3.147207 s : 3.147207 pz : 0.993861 p : 2.904653 px : 0.957096 py : 0.953696 dz2 : 0.011298 d : 0.093510 dxz : 0.015268 dyz : 0.014203 dx2y2 : 0.026549 dxy : 0.026193 f0 : 0.000746 f : 0.006936 f+1 : 0.000398 f-1 : 0.001461 f+2 : 0.000696 f-2 : 0.001238 f+3 : 0.001689 f-3 : 0.000709 14 H s : 0.861628 s : 0.861628 pz : 0.005759 p : 0.022384 px : 0.011262 py : 0.005363 15 H s : 0.903685 s : 0.903685 pz : 0.007090 p : 0.022046 px : 0.003936 py : 0.011020 16 C s : 3.251143 s : 3.251143 pz : 0.967885 p : 2.850453 px : 0.932490 py : 0.950077 dz2 : 0.007265 d : 0.102830 dxz : 0.021754 dyz : 0.011622 dx2y2 : 0.042338 dxy : 0.019851 f0 : 0.000825 f : 0.006957 f+1 : 0.000977 f-1 : 0.000588 f+2 : 0.000845 f-2 : 0.001030 f+3 : 0.001819 f-3 : 0.000872 SPIN 0 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 2 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 3 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 4 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 5 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 6 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 7 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 8 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 9 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 10 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 11 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 12 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 13 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 14 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 15 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 16 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 C : -0.567212 0.000000 1 C : -0.537753 0.000000 2 H : 0.155929 0.000000 3 H : 0.132875 0.000000 4 H : 0.043054 0.000000 5 H : 0.119873 0.000000 6 C : -0.104863 0.000000 7 C : -0.200349 0.000000 8 H : 0.137941 0.000000 9 C : -0.178216 0.000000 10 H : 0.142182 0.000000 11 C : -0.195863 0.000000 12 H : 0.141913 0.000000 13 C : -0.185255 0.000000 14 H : 0.141045 0.000000 15 H : 0.136021 0.000000 16 C : -0.181321 0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 C s : 2.826515 s : 2.826515 pz : 0.983231 p : 3.173139 px : 0.983531 py : 1.206378 dz2 : 0.153910 d : 0.491385 dxz : 0.071754 dyz : 0.035084 dx2y2 : 0.111426 dxy : 0.119212 f0 : 0.008181 f : 0.076172 f+1 : 0.013734 f-1 : 0.004830 f+2 : 0.007856 f-2 : 0.012726 f+3 : 0.016960 f-3 : 0.011886 1 C s : 2.743610 s : 2.743610 pz : 0.986126 p : 3.099446 px : 1.113742 py : 0.999578 dz2 : 0.194028 d : 0.619842 dxz : 0.070948 dyz : 0.050559 dx2y2 : 0.147321 dxy : 0.156987 f0 : 0.007968 f : 0.074855 f+1 : 0.014643 f-1 : 0.003908 f+2 : 0.012710 f-2 : 0.011515 f+3 : 0.010236 f-3 : 0.013876 2 H s : 0.790736 s : 0.790736 pz : 0.011386 p : 0.053335 px : 0.025260 py : 0.016689 3 H s : 0.813345 s : 0.813345 pz : 0.031110 p : 0.053780 px : 0.011837 py : 0.010833 4 H s : 0.893946 s : 0.893946 pz : 0.013903 p : 0.063001 px : 0.013608 py : 0.035490 5 H s : 0.820430 s : 0.820430 pz : 0.028334 p : 0.059697 px : 0.011364 py : 0.019999 6 C s : 2.795809 s : 2.795809 pz : 0.887600 p : 2.851431 px : 0.988835 py : 0.974996 dz2 : 0.058470 d : 0.414488 dxz : 0.064502 dyz : 0.057640 dx2y2 : 0.109719 dxy : 0.124157 f0 : 0.003494 f : 0.043135 f+1 : 0.004362 f-1 : 0.004492 f+2 : 0.005927 f-2 : 0.006553 f+3 : 0.011566 f-3 : 0.006741 7 C s : 2.769111 s : 2.769111 pz : 0.970765 p : 3.001372 px : 1.007179 py : 1.023428 dz2 : 0.038945 d : 0.388374 dxz : 0.060692 dyz : 0.058039 dx2y2 : 0.111644 dxy : 0.119054 f0 : 0.004088 f : 0.041492 f+1 : 0.002968 f-1 : 0.004355 f+2 : 0.004812 f-2 : 0.007274 f+3 : 0.011503 f-3 : 0.006493 8 H s : 0.798525 s : 0.798525 pz : 0.017104 p : 0.063534 px : 0.031126 py : 0.015303 9 C s : 2.772253 s : 2.772253 pz : 0.922088 p : 2.963527 px : 1.069970 py : 0.971469 dz2 : 0.027034 d : 0.399820 dxz : 0.093026 dyz : 0.044016 dx2y2 : 0.137600 dxy : 0.098144 f0 : 0.003650 f : 0.042616 f+1 : 0.006852 f-1 : 0.001243 f+2 : 0.003648 f-2 : 0.007863 f+3 : 0.012521 f-3 : 0.006838 10 H s : 0.797040 s : 0.797040 pz : 0.019019 p : 0.060778 px : 0.011519 py : 0.030241 11 C s : 2.770274 s : 2.770274 pz : 0.963518 p : 2.993837 px : 1.014230 py : 1.016089 dz2 : 0.054385 d : 0.389452 dxz : 0.057101 dyz : 0.054357 dx2y2 : 0.093072 dxy : 0.130537 f0 : 0.003496 f : 0.042300 f+1 : 0.004184 f-1 : 0.004653 f+2 : 0.006069 f-2 : 0.006471 f+3 : 0.010256 f-3 : 0.007172 12 H s : 0.796813 s : 0.796813 pz : 0.014968 p : 0.061274 px : 0.027642 py : 0.018664 13 C s : 2.772645 s : 2.772645 pz : 0.943226 p : 2.977020 px : 1.007017 py : 1.026777 dz2 : 0.046265 d : 0.393508 dxz : 0.057837 dyz : 0.060984 dx2y2 : 0.116786 dxy : 0.111637 f0 : 0.004093 f : 0.042082 f+1 : 0.002967 f-1 : 0.004911 f+2 : 0.004932 f-2 : 0.007176 f+3 : 0.011508 f-3 : 0.006495 14 H s : 0.797821 s : 0.797821 pz : 0.015954 p : 0.061133 px : 0.030203 py : 0.014977 15 H s : 0.803206 s : 0.803206 pz : 0.019105 p : 0.060773 px : 0.011254 py : 0.030414 16 C s : 2.774223 s : 2.774223 pz : 0.924839 p : 2.970754 px : 1.069563 py : 0.976352 dz2 : 0.027199 d : 0.395277 dxz : 0.082317 dyz : 0.043964 dx2y2 : 0.142976 dxy : 0.098821 f0 : 0.003585 f : 0.041067 f+1 : 0.006260 f-1 : 0.001214 f+2 : 0.003639 f-2 : 0.007593 f+3 : 0.012097 f-3 : 0.006679 SPIN 0 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 2 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 3 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 4 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 5 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 6 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 7 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 8 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 9 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 10 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 11 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 12 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 13 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 14 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 15 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 16 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.8444 6.0000 -0.8444 3.5627 3.5627 0.0000 1 C 5.9350 6.0000 0.0650 3.8157 3.8157 -0.0000 2 H 0.8994 1.0000 0.1006 0.9391 0.9391 -0.0000 3 H 0.9476 1.0000 0.0524 0.9460 0.9460 -0.0000 4 H 1.1255 1.0000 -0.1255 0.9332 0.9332 0.0000 5 H 0.9637 1.0000 0.0363 0.9568 0.9568 0.0000 6 C 5.8520 6.0000 0.1480 3.6395 3.6395 -0.0000 7 C 6.2629 6.0000 -0.2629 3.9435 3.9435 -0.0000 8 H 0.8912 1.0000 0.1088 0.9854 0.9854 -0.0000 9 C 6.1518 6.0000 -0.1518 3.9447 3.9447 0.0000 10 H 0.8915 1.0000 0.1085 0.9676 0.9676 -0.0000 11 C 6.1807 6.0000 -0.1807 3.9117 3.9117 0.0000 12 H 0.8808 1.0000 0.1192 0.9634 0.9634 0.0000 13 C 6.1523 6.0000 -0.1523 3.8999 3.8999 0.0000 14 H 0.8840 1.0000 0.1160 0.9631 0.9631 0.0000 15 H 0.9257 1.0000 0.0743 1.0031 1.0031 0.0000 16 C 6.2114 6.0000 -0.2114 3.9541 3.9541 -0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 1.3384 B( 0-C , 4-H ) : 0.1294 B( 0-C , 5-H ) : 0.9116 B( 0-C , 6-C ) : 0.9291 B( 1-C , 2-H ) : 0.8617 B( 1-C , 3-H ) : 0.8926 B( 1-C , 4-H ) : 0.7850 B( 6-C , 7-C ) : 1.3463 B( 6-C , 16-C ) : 1.3320 B( 7-C , 8-H ) : 0.9514 B( 7-C , 9-C ) : 1.4151 B( 9-C , 10-H ) : 0.9693 B( 9-C , 11-C ) : 1.4148 B( 11-C , 12-H ) : 0.9727 B( 11-C , 13-C ) : 1.3784 B( 13-C , 14-H ) : 0.9679 B( 13-C , 16-C ) : 1.4289 B( 15-H , 16-C ) : 0.9834 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 41 sec Total time .... 41.087 sec Sum of individual times .... 40.690 sec ( 99.0%) Fock matrix formation .... 39.166 sec ( 95.3%) Split-RI-J .... 4.024 sec ( 10.3% of F) Chain of spheres X .... 27.171 sec ( 69.4% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 2.492 sec ( 6.4% of F) Basis function eval. .... 0.393 sec ( 15.7% of XC) Density eval. .... 0.616 sec ( 24.7% of XC) XC-Functional eval. .... 0.034 sec ( 1.4% of XC) XC-Potential eval. .... 1.256 sec ( 50.4% of XC) Diagonalization .... 0.302 sec ( 0.7%) Density matrix formation .... 0.029 sec ( 0.1%) Population analysis .... 0.032 sec ( 0.1%) Initial guess .... 0.265 sec ( 0.6%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.152 sec ( 0.4%) Grid generation .... 0.745 sec ( 1.8%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.435243224105 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 17 Basis set dimensions ... 302 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.677973857 0.325839904 0.323150006 2 C : -0.594758212 -0.319930107 -0.324781446 3 H : -0.006186259 -0.009253343 -0.005240638 4 H : -0.017669759 -0.011154102 -0.006349017 5 H : -0.028217059 -0.034026916 -0.007277132 6 H : 0.021640782 0.003809178 -0.005311132 7 C : -0.043862450 0.034868979 0.024144987 8 C : 0.006344002 0.013075437 0.005248359 9 H : -0.005528072 -0.000240553 0.000800713 10 C : 0.003984188 0.011380236 0.004844707 11 H : 0.000429940 -0.001789599 -0.001026242 12 C : -0.007668278 -0.000106985 -0.000862950 13 H : 0.001284509 -0.000383050 -0.000401363 14 C : -0.012779065 0.001725431 -0.000665482 15 H : 0.002171391 0.000747378 0.001216384 16 H : -0.000374584 0.002753614 0.001135957 17 C : 0.002750420 -0.016889796 -0.008430352 Difference to translation invariance: : -0.0004646494 0.0004257083 0.0001953593 Norm of the cartesian gradient ... 1.1134370249 RMS gradient ... 0.1559123691 MAX gradient ... 0.6779738574 ------- TIMINGS ------- Total SCF gradient time ... 6.261 sec One electron gradient .... 0.080 sec ( 1.3%) Prescreening matrices .... 0.132 sec ( 2.1%) RI-J Coulomb gradient .... 0.572 sec ( 9.1%) COSX gradient .... 3.011 sec ( 48.1%) XC gradient .... 1.707 sec ( 27.3%) CPCM gradient .... 0.378 sec ( 6.0%) A-Matrix (El+Nuc) .... 0.012 sec ( 0.2%) Potential .... 0.367 sec ( 5.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 17 Number of internal coordinates .... 78 Current Energy .... -309.435243224 Eh Current gradient norm .... 1.113437025 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Evaluating the initial hessian .... (Almloef) done Projecting the Hessian .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.924409421 Lowest eigenvalues of augmented Hessian: -0.312290154 0.002049960 0.017306691 0.024100880 0.024526854 Length of the computed step .... 0.412589538 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.312290 iter: 1 x= -0.575919 g= 0.304329 f(x)= 0.080230 iter: 2 x= -0.804934 g= 0.127991 f(x)= 0.029312 iter: 3 x= -0.876261 g= 0.082578 f(x)= 0.005890 iter: 4 x= -0.880554 g= 0.073951 f(x)= 0.000317 iter: 5 x= -0.880568 g= 0.073482 f(x)= 0.000001 iter: 6 x= -0.880568 g= 0.073481 f(x)= 0.000000 iter: 7 x= -0.880568 g= 0.073481 f(x)= -0.000000 The output lambda is .... -0.880568 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0339683110 Transforming coordinates: Iter 0: RMS(Cart)= 0.0523718392 RMS(Int)= 0.0253282102 Iter 1: RMS(Cart)= 0.0181413612 RMS(Int)= 0.0094058347 Iter 2: RMS(Cart)= 0.0005090159 RMS(Int)= 0.0002246418 Iter 3: RMS(Cart)= 0.0000596335 RMS(Int)= 0.0000235520 Iter 4: RMS(Cart)= 0.0000063053 RMS(Int)= 0.0000024559 Iter 5: RMS(Cart)= 0.0000006725 RMS(Int)= 0.0000002579 Iter 6: RMS(Cart)= 0.0000000716 RMS(Int)= 0.0000000274 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0939455396 0.0001000000 NO MAX gradient 0.8225262231 0.0003000000 NO RMS step 0.0339683110 0.0020000000 NO MAX step 0.2831566013 0.0040000000 NO ........................................................ Max(Bonds) 0.1498 Max(Angles) 1.68 Max(Dihed) 0.59 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.0700 -0.822526 0.1498 1.2198 2. B(H 2,C 1) 1.1190 0.000435 -0.0002 1.1188 3. B(H 3,C 1) 1.1169 -0.005877 0.0026 1.1195 4. B(H 4,C 1) 1.1163 -0.032639 0.0143 1.1306 5. B(H 5,C 0) 1.1192 0.006759 -0.0030 1.1162 6. B(C 6,C 0) 1.8867 0.072482 -0.0391 1.8477 7. B(C 7,C 6) 1.4090 0.017840 -0.0065 1.4026 8. B(H 8,C 7) 1.0812 -0.004647 0.0020 1.0832 9. B(C 9,C 7) 1.3972 0.004754 -0.0017 1.3955 10. B(H 10,C 9) 1.0826 -0.002056 0.0009 1.0835 11. B(C 11,C 9) 1.3960 0.009542 -0.0034 1.3926 12. B(H 12,C 11) 1.0826 -0.001377 0.0006 1.0832 13. B(C 13,C 11) 1.3982 0.005331 -0.0019 1.3963 14. B(H 14,C 13) 1.0819 -0.002575 0.0011 1.0830 15. B(C 16,C 6) 1.4003 0.009968 -0.0036 1.3967 16. B(C 16,H 15) 1.0817 -0.002914 0.0012 1.0830 17. B(C 16,C 13) 1.4004 0.012126 -0.0043 1.3960 18. A(C 1,C 0,H 5) 112.72 -0.016232 0.84 113.57 19. A(C 1,C 0,C 6) 109.47 -0.013919 0.68 110.15 20. A(H 5,C 0,C 6) 108.22 0.019589 -0.95 107.28 21. A(C 0,C 1,H 2) 111.90 -0.005225 0.28 112.18 22. A(H 3,C 1,H 4) 107.83 0.028800 -1.34 106.48 23. A(C 0,C 1,H 3) 112.44 -0.019170 0.90 113.34 24. A(H 2,C 1,H 3) 106.21 0.016494 -0.77 105.44 25. A(H 2,C 1,H 4) 105.97 0.021840 -1.02 104.95 26. A(C 0,C 1,H 4) 112.08 -0.036748 1.68 113.76 27. A(C 7,C 6,C 16) 119.16 -0.000946 0.04 119.19 28. A(C 0,C 6,C 7) 121.74 0.009713 -0.46 121.28 29. A(C 0,C 6,C 16) 119.10 -0.008761 0.42 119.52 30. A(H 8,C 7,C 9) 118.74 -0.002909 0.14 118.87 31. A(C 6,C 7,C 9) 120.42 0.000371 -0.02 120.40 32. A(C 6,C 7,H 8) 120.85 0.002538 -0.12 120.73 33. A(C 7,C 9,C 11) 120.00 -0.000880 0.04 120.05 34. A(C 7,C 9,H 10) 119.88 -0.000149 0.01 119.88 35. A(H 10,C 9,C 11) 120.12 0.001029 -0.05 120.07 36. A(H 12,C 11,C 13) 120.15 -0.000994 0.04 120.19 37. A(C 9,C 11,C 13) 119.99 0.002511 -0.11 119.89 38. A(C 9,C 11,H 12) 119.86 -0.001517 0.07 119.92 39. A(H 14,C 13,C 16) 120.05 -0.000333 0.01 120.07 40. A(C 11,C 13,C 16) 120.12 0.000819 -0.03 120.08 41. A(C 11,C 13,H 14) 119.83 -0.000486 0.02 119.85 42. A(C 13,C 16,H 15) 119.81 0.000370 -0.01 119.80 43. A(C 6,C 16,H 15) 119.87 0.001508 -0.07 119.81 44. A(C 6,C 16,C 13) 120.31 -0.001878 0.08 120.39 45. D(H 2,C 1,C 0,H 5) -60.17 0.003263 -0.12 -60.29 46. D(H 3,C 1,C 0,H 5) -179.61 -0.000962 0.04 -179.57 47. D(H 4,C 1,C 0,H 5) 58.72 0.002473 -0.09 58.64 48. D(H 3,C 1,C 0,C 6) 59.88 -0.005464 0.21 60.09 49. D(H 2,C 1,C 0,C 6) 179.32 -0.001239 0.05 179.37 50. D(H 4,C 1,C 0,C 6) -61.78 -0.002029 0.08 -61.70 51. D(C 7,C 6,C 0,C 1) 2.74 -0.005604 0.27 3.01 52. D(C 16,C 6,C 0,C 1) -176.98 -0.006972 0.36 -176.63 53. D(C 16,C 6,C 0,H 5) 59.80 0.009211 -0.50 59.30 54. D(C 7,C 6,C 0,H 5) -120.48 0.010578 -0.59 -121.07 55. D(C 9,C 7,C 6,C 16) -0.07 -0.000456 0.03 -0.04 56. D(H 8,C 7,C 6,C 16) -179.95 -0.000239 0.01 -179.93 57. D(H 8,C 7,C 6,C 0) 0.33 -0.001586 0.10 0.44 58. D(C 9,C 7,C 6,C 0) -179.79 -0.001803 0.11 -179.67 59. D(H 10,C 9,C 7,C 6) -179.87 0.000363 -0.02 -179.90 60. D(C 11,C 9,C 7,H 8) -179.91 0.000477 -0.03 -179.94 61. D(C 11,C 9,C 7,C 6) 0.20 0.000682 -0.04 0.16 62. D(H 10,C 9,C 7,H 8) 0.01 0.000157 -0.01 0.00 63. D(C 13,C 11,C 9,H 10) 179.94 0.000064 -0.00 179.94 64. D(C 13,C 11,C 9,C 7) -0.13 -0.000258 0.02 -0.12 65. D(H 12,C 11,C 9,H 10) -0.09 0.000137 -0.01 -0.10 66. D(H 12,C 11,C 9,C 7) 179.83 -0.000184 0.01 179.85 67. D(C 16,C 13,C 11,H 12) 179.96 -0.000471 0.03 179.99 68. D(C 16,C 13,C 11,C 9) -0.08 -0.000397 0.02 -0.05 69. D(H 14,C 13,C 11,H 12) -0.10 -0.000156 0.01 -0.09 70. D(H 14,C 13,C 11,C 9) 179.87 -0.000082 0.01 179.87 71. D(H 15,C 16,C 6,C 7) -179.80 -0.000284 0.02 -179.78 72. D(H 15,C 16,C 6,C 0) -0.07 0.001079 -0.07 -0.14 73. D(C 13,C 16,C 6,C 7) -0.14 -0.000193 0.01 -0.13 74. D(C 6,C 16,C 13,C 11) 0.21 0.000619 -0.04 0.17 75. D(C 13,C 16,C 6,C 0) 179.59 0.001170 -0.07 179.51 76. D(H 15,C 16,C 13,H 14) -0.07 0.000399 -0.03 -0.10 77. D(H 15,C 16,C 13,C 11) 179.87 0.000714 -0.05 179.83 78. D(C 6,C 16,C 13,H 14) -179.73 0.000304 -0.02 -179.75 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.051056 0.175248 -0.624180 C 0.930196 0.700904 -0.125330 H 1.862608 0.108443 -0.302334 H 0.855622 0.814364 0.985883 H 1.155270 1.729106 -0.538093 H 0.022373 0.053061 -1.731222 C -1.558394 1.187759 -0.282744 C -1.475607 2.409316 0.401437 H -0.519832 2.790446 0.739923 C -2.626918 3.155867 0.655421 H -2.553083 4.099233 1.183172 C -3.868571 2.688399 0.232208 H -4.761182 3.268324 0.432642 C -3.959190 1.472766 -0.448713 H -4.925326 1.108768 -0.775749 H -2.883098 -0.216297 -1.232030 C -2.807240 0.727313 -0.706032 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.096483 0.331171 -1.179529 1 C 6.0000 0 12.011 1.757816 1.324516 -0.236839 2 H 1.0000 0 1.008 3.519818 0.204928 -0.571328 3 H 1.0000 0 1.008 1.616890 1.538925 1.863050 4 H 1.0000 0 1.008 2.183144 3.267537 -1.016848 5 H 1.0000 0 1.008 0.042278 0.100271 -3.271536 6 C 6.0000 0 12.011 -2.944938 2.244539 -0.534308 7 C 6.0000 0 12.011 -2.788493 4.552948 0.758607 8 H 1.0000 0 1.008 -0.982340 5.273178 1.398253 9 C 6.0000 0 12.011 -4.964156 5.963724 1.238566 10 H 1.0000 0 1.008 -4.824627 7.746428 2.235870 11 C 6.0000 0 12.011 -7.310540 5.080337 0.438809 12 H 1.0000 0 1.008 -8.997330 6.176237 0.817574 13 C 6.0000 0 12.011 -7.481784 2.783125 -0.847945 14 H 1.0000 0 1.008 -9.307518 2.095268 -1.465953 15 H 1.0000 0 1.008 -5.448266 -0.408743 -2.328200 16 C 6.0000 0 12.011 -5.304915 1.374422 -1.334207 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.219845027734 0.00000000 0.00000000 H 2 1 0 1.118807689367 112.17896089 0.00000000 H 2 1 3 1.119477473072 113.32925283 240.73095582 H 2 1 3 1.130588991808 113.74922062 118.92529100 H 1 2 3 1.116182881641 113.56880029 299.70958419 C 1 2 3 1.847653770303 110.15317128 179.36546719 C 7 1 2 1.402554690033 121.28332124 3.00366800 H 8 7 1 1.083207153946 120.72795729 0.43535932 C 8 7 1 1.395479590425 120.39942166 180.32893489 H 10 8 7 1.083472254715 119.88283177 180.10456925 C 10 8 7 1.392601171780 120.04694394 0.15970508 H 12 10 8 1.083162243695 119.92036704 179.84563168 C 12 10 8 1.396290536521 119.88854833 359.88445796 H 14 12 10 1.082989865079 119.85305383 179.87201985 H 14 12 10 2.150463930525 145.99372021 0.08566365 C 16 14 12 1.082972371112 34.28615692 359.73028001 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.305173028243 0.00000000 0.00000000 H 2 1 0 2.114240129428 112.17896089 0.00000000 H 2 1 3 2.115505837200 113.32925283 240.73095582 H 2 1 3 2.136503564544 113.74922062 118.92529100 H 1 2 3 2.109279961672 113.56880029 299.70958419 C 1 2 3 3.491559616180 110.15317128 179.36546719 C 7 1 2 2.650444252010 121.28332124 3.00366800 H 8 7 1 2.046964867263 120.72795729 0.43535932 C 8 7 1 2.637074251380 120.39942166 180.32893489 H 10 8 7 2.047465835113 119.88283177 180.10456925 C 10 8 7 2.631634828442 120.04694394 0.15970508 H 12 10 8 2.046879999187 119.92036704 179.84563168 C 12 10 8 2.638606717412 119.88854833 359.88445796 H 14 12 10 2.046554250811 119.85305383 179.87201985 H 14 12 10 4.063787889568 145.99372021 0.08566365 C 16 14 12 2.046521192006 34.28615692 359.73028001 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.190e-06 Time for diagonalization ... 0.015 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.024 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18855 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 18855 Total number of batches ... 303 Average number of points per batch ... 62 Average number of grid points per atom ... 1109 Average number of shells per batch ... 79.44 (64.06%) Average number of basis functions per batch ... 193.59 (64.10%) Average number of large shells per batch ... 61.46 (77.37%) Average number of large basis fcns per batch ... 146.13 (75.48%) Maximum spatial batch extension ... 20.05, 20.48, 18.54 au Average spatial batch extension ... 0.39, 0.41, 0.36 au Time for grid setup = 0.079 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 6995 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 6995 Total number of batches ... 117 Average number of points per batch ... 59 Average number of grid points per atom ... 411 Average number of shells per batch ... 80.94 (65.27%) Average number of basis functions per batch ... 198.06 (65.58%) Average number of large shells per batch ... 63.31 (78.22%) Average number of large basis fcns per batch ... 151.94 (76.71%) Maximum spatial batch extension ... 12.80, 16.79, 13.60 au Average spatial batch extension ... 0.44, 0.55, 0.46 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8886 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8886 Total number of batches ... 145 Average number of points per batch ... 61 Average number of grid points per atom ... 523 Average number of shells per batch ... 79.65 (64.23%) Average number of basis functions per batch ... 194.05 (64.25%) Average number of large shells per batch ... 62.15 (78.03%) Average number of large basis fcns per batch ... 148.55 (76.55%) Maximum spatial batch extension ... 14.00, 16.74, 14.80 au Average spatial batch extension ... 0.46, 0.52, 0.48 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16462 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 16462 Total number of batches ... 265 Average number of points per batch ... 62 Average number of grid points per atom ... 968 Average number of shells per batch ... 79.74 (64.31%) Average number of basis functions per batch ... 195.11 (64.61%) Average number of large shells per batch ... 62.14 (77.93%) Average number of large basis fcns per batch ... 148.60 (76.16%) Maximum spatial batch extension ... 18.98, 19.44, 17.50 au Average spatial batch extension ... 0.39, 0.43, 0.38 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.293 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 534 GEPOL Volume ... 1013.0098 GEPOL Surface-area ... 569.9432 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -309.5679389051 0.000000000000 0.20509545 0.00232373 0.0597516 0.044763353 1 -309.5751956305 -0.007256725373 0.07363360 0.00089187 0.0507358 0.038500066 2 -309.5830024631 -0.007806832643 0.19444678 0.00226714 0.0527879 0.032360449 3 -309.5930148291 -0.010012365937 0.09916260 0.00174993 0.0242996 0.018975223 4 -309.5988639420 -0.005849112873 0.03935503 0.00049183 0.0095394 0.003932328 5 -309.5989350270 -0.000071085043 0.00728023 0.00012236 0.0034479 0.001392002 6 -309.5989422068 -0.000007179809 0.00703729 0.00010111 0.0007829 0.000501563 7 -309.5989455989 -0.000003392047 0.01051748 0.00015811 0.0009988 0.000423548 8 -309.5989463682 -0.000000769331 0.00310978 0.00004397 0.0028291 0.000608460 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 9 -309.59894809 -0.0000017217 0.000195 0.000195 0.003946 0.000062 *** Restarting incremental Fock matrix formation *** 10 -309.59894935 -0.0000012585 0.000259 0.000156 0.003877 0.000051 11 -309.59894928 0.0000000673 0.000704 0.000126 0.001236 0.000016 12 -309.59894954 -0.0000002627 0.000166 0.000065 0.001246 0.000020 13 -309.59894955 -0.0000000090 0.000156 0.000020 0.000679 0.000009 14 -309.59894959 -0.0000000394 0.000048 0.000036 0.000553 0.000009 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73223 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.2 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 73223 Total number of batches ... 1152 Average number of points per batch ... 63 Average number of grid points per atom ... 4307 Average number of shells per batch ... 74.07 (59.73%) Average number of basis functions per batch ... 179.19 (59.33%) Average number of large shells per batch ... 56.68 (76.52%) Average number of large basis fcns per batch ... 134.21 (74.90%) Maximum spatial batch extension ... 17.08, 17.86, 16.14 au Average spatial batch extension ... 0.27, 0.29, 0.27 au Final grid set up in 0.4 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000640370 Integrated number of electrons ... 57.999984729 Previous integrated no of electrons ... 57.992831472 Old exchange energy = -5.207289249 Eh New exchange energy = -5.207276822 Eh Exchange energy change after final integration = 0.000012426 Eh Total energy after final integration = -309.599577538 Eh Final COS-X integration done in = 2.978 sec Total Energy : -309.59957754 Eh -8424.63280 eV Last Energy change ... -2.5674e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.9960e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhide.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 36 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.599577538027 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 17 Basis set dimensions ... 302 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.312867891 0.103107243 0.118439121 2 C : -0.241992335 -0.125304024 -0.126907113 3 H : 0.001964211 -0.007482243 -0.003294250 4 H : -0.009347111 -0.004687303 0.004824173 5 H : -0.014205299 -0.010473749 -0.008634801 6 H : 0.012622709 -0.000227482 -0.008344772 7 C : -0.060492259 0.039757770 0.023689934 8 C : 0.006885152 0.006540813 0.001485667 9 H : -0.003049855 0.000204695 0.001006593 10 C : 0.001303215 0.009007887 0.003280635 11 H : 0.000292273 -0.001367773 -0.000603166 12 C : -0.003720574 -0.000570243 -0.000556395 13 H : 0.000968684 -0.000146698 -0.000309501 14 C : -0.010452365 0.001503749 -0.000268896 15 H : 0.001455952 0.000596439 0.000865955 16 H : -0.000324773 0.001874455 0.000724102 17 C : 0.004788090 -0.012106899 -0.005341586 Difference to translation invariance: : -0.0004363946 0.0002266365 0.0000557000 Norm of the cartesian gradient ... 0.4691085480 RMS gradient ... 0.0656883357 MAX gradient ... 0.3128678913 ------- TIMINGS ------- Total SCF gradient time ... 6.089 sec One electron gradient .... 0.064 sec ( 1.1%) Prescreening matrices .... 0.124 sec ( 2.0%) RI-J Coulomb gradient .... 0.560 sec ( 9.2%) COSX gradient .... 3.017 sec ( 49.5%) XC gradient .... 1.639 sec ( 26.9%) CPCM gradient .... 0.308 sec ( 5.1%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.2%) Potential .... 0.299 sec ( 4.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 17 Number of internal coordinates .... 78 Current Energy .... -309.599577538 Eh Current gradient norm .... 0.469108548 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.897426184 Lowest eigenvalues of augmented Hessian: -0.102389957 0.002132501 0.017316321 0.024100839 0.024526543 Length of the computed step .... 0.491588783 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.102390 iter: 1 x= -0.174678 g= 2.097987 f(x)= 0.151660 iter: 2 x= -0.238069 g= 0.853530 f(x)= 0.054106 iter: 3 x= -0.267379 g= 0.470669 f(x)= 0.013796 iter: 4 x= -0.271456 g= 0.372440 f(x)= 0.001518 iter: 5 x= -0.271520 g= 0.361120 f(x)= 0.000023 iter: 6 x= -0.271521 g= 0.360945 f(x)= 0.000000 iter: 7 x= -0.271521 g= 0.360945 f(x)= 0.000000 The output lambda is .... -0.271521 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0339683110 Transforming coordinates: Iter 0: RMS(Cart)= 0.0647533066 RMS(Int)= 1.0065035616 Iter 1: RMS(Cart)= 0.0008539026 RMS(Int)= 0.0004058511 Iter 2: RMS(Cart)= 0.0000575448 RMS(Int)= 0.0000195756 Iter 3: RMS(Cart)= 0.0000024080 RMS(Int)= 0.0000010714 Iter 4: RMS(Cart)= 0.0000001659 RMS(Int)= 0.0000000478 Iter 5: RMS(Cart)= 0.0000000069 RMS(Int)= 0.0000000028 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.1643343139 0.0000050000 NO RMS gradient 0.0388233426 0.0001000000 NO MAX gradient 0.3305428887 0.0003000000 NO RMS step 0.0339683110 0.0020000000 NO MAX step 0.2382206794 0.0040000000 NO ........................................................ Max(Bonds) 0.1261 Max(Angles) 1.68 Max(Dihed) 0.75 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.2198 -0.330543 0.0902 1.3100 2. B(H 2,C 1) 1.1188 0.006151 -0.0085 1.1103 3. B(H 3,C 1) 1.1195 0.004920 -0.0091 1.1103 4. B(H 4,C 1) 1.1306 -0.009202 0.0007 1.1313 5. B(H 5,C 0) 1.1162 0.009127 -0.0103 1.1058 6. B(C 6,C 0) 1.8477 0.079807 -0.1261 1.7216 7. B(C 7,C 6) 1.4026 0.010256 -0.0063 1.3963 8. B(H 8,C 7) 1.0832 -0.002285 0.0014 1.0846 9. B(C 9,C 7) 1.3955 0.004109 -0.0029 1.3925 10. B(H 10,C 9) 1.0835 -0.001473 0.0012 1.0847 11. B(C 11,C 9) 1.3926 0.006016 -0.0038 1.3888 12. B(H 12,C 11) 1.0832 -0.000962 0.0008 1.0840 13. B(C 13,C 11) 1.3963 0.003865 -0.0026 1.3937 14. B(H 14,C 13) 1.0830 -0.001781 0.0015 1.0845 15. B(C 16,C 6) 1.3967 0.004791 -0.0026 1.3942 16. B(C 16,H 15) 1.0830 -0.001954 0.0016 1.0846 17. B(C 16,C 13) 1.3960 0.009365 -0.0065 1.3895 18. A(C 1,C 0,H 5) 113.57 -0.007842 0.53 114.10 19. A(C 1,C 0,C 6) 110.15 -0.007839 0.64 110.79 20. A(H 5,C 0,C 6) 107.27 0.012006 -1.00 106.27 21. A(C 0,C 1,H 2) 112.18 -0.001493 0.06 112.24 22. A(H 3,C 1,H 4) 106.47 0.016032 -1.22 105.25 23. A(C 0,C 1,H 3) 113.33 -0.008306 0.53 113.86 24. A(H 2,C 1,H 3) 105.44 0.007644 -0.49 104.95 25. A(H 2,C 1,H 4) 104.95 0.011391 -0.82 104.13 26. A(C 0,C 1,H 4) 113.75 -0.021297 1.68 115.43 27. A(C 7,C 6,C 16) 119.19 0.001365 -0.22 118.97 28. A(C 0,C 6,C 7) 121.28 0.003231 -0.11 121.17 29. A(C 0,C 6,C 16) 119.52 -0.004589 0.33 119.85 30. A(H 8,C 7,C 9) 118.87 -0.001748 0.15 119.02 31. A(C 6,C 7,C 9) 120.40 -0.000417 0.07 120.47 32. A(C 6,C 7,H 8) 120.73 0.002165 -0.22 120.51 33. A(C 7,C 9,C 11) 120.05 -0.001218 0.14 120.18 34. A(C 7,C 9,H 10) 119.88 0.000158 -0.03 119.86 35. A(H 10,C 9,C 11) 120.07 0.001060 -0.11 119.96 36. A(H 12,C 11,C 13) 120.19 -0.000947 0.09 120.28 37. A(C 9,C 11,C 13) 119.89 0.002523 -0.26 119.63 38. A(C 9,C 11,H 12) 119.92 -0.001575 0.16 120.08 39. A(H 14,C 13,C 16) 120.07 0.000273 -0.05 120.02 40. A(C 11,C 13,C 16) 120.08 -0.000199 0.05 120.13 41. A(C 11,C 13,H 14) 119.85 -0.000073 -0.00 119.85 42. A(C 13,C 16,H 15) 119.80 0.000548 -0.06 119.74 43. A(C 6,C 16,H 15) 119.81 0.001507 -0.15 119.65 44. A(C 6,C 16,C 13) 120.39 -0.002055 0.21 120.60 45. D(H 2,C 1,C 0,H 5) -60.29 0.003005 -0.29 -60.58 46. D(H 3,C 1,C 0,H 5) -179.56 0.000040 -0.08 -179.64 47. D(H 4,C 1,C 0,H 5) 58.63 0.001657 -0.14 58.49 48. D(H 3,C 1,C 0,C 6) 60.10 -0.004415 0.39 60.49 49. D(H 2,C 1,C 0,C 6) 179.37 -0.001450 0.18 179.55 50. D(H 4,C 1,C 0,C 6) -61.71 -0.002799 0.33 -61.38 51. D(C 7,C 6,C 0,C 1) 3.00 -0.000777 -0.34 2.66 52. D(C 16,C 6,C 0,C 1) -176.63 -0.002012 -0.11 -176.74 53. D(C 16,C 6,C 0,H 5) 59.30 0.004712 -0.52 58.78 54. D(C 7,C 6,C 0,H 5) -121.06 0.005946 -0.75 -121.82 55. D(C 9,C 7,C 6,C 16) -0.04 -0.000284 0.03 -0.00 56. D(H 8,C 7,C 6,C 16) -179.93 -0.000146 0.02 -179.91 57. D(H 8,C 7,C 6,C 0) 0.44 -0.001355 0.25 0.68 58. D(C 9,C 7,C 6,C 0) -179.67 -0.001493 0.26 -179.41 59. D(H 10,C 9,C 7,C 6) -179.90 0.000184 -0.02 -179.91 60. D(C 11,C 9,C 7,H 8) -179.94 0.000380 -0.06 -180.01 61. D(C 11,C 9,C 7,C 6) 0.16 0.000511 -0.08 0.08 62. D(H 10,C 9,C 7,H 8) 0.00 0.000052 0.00 0.00 63. D(C 13,C 11,C 9,H 10) 179.94 0.000111 -0.03 179.91 64. D(C 13,C 11,C 9,C 7) -0.12 -0.000218 0.04 -0.08 65. D(H 12,C 11,C 9,H 10) -0.10 0.000202 -0.05 -0.15 66. D(H 12,C 11,C 9,C 7) 179.85 -0.000127 0.02 179.86 67. D(C 16,C 13,C 11,H 12) 179.99 -0.000395 0.07 180.06 68. D(C 16,C 13,C 11,C 9) -0.05 -0.000304 0.05 -0.00 69. D(H 14,C 13,C 11,H 12) -0.09 -0.000092 0.01 -0.08 70. D(H 14,C 13,C 11,C 9) 179.87 -0.000001 -0.01 179.86 71. D(H 15,C 16,C 6,C 7) -179.78 -0.000304 0.06 -179.72 72. D(H 15,C 16,C 6,C 0) -0.14 0.000912 -0.16 -0.30 73. D(C 13,C 16,C 6,C 7) -0.13 -0.000236 0.05 -0.08 74. D(C 6,C 16,C 13,C 11) 0.17 0.000530 -0.09 0.08 75. D(C 13,C 16,C 6,C 0) 179.51 0.000980 -0.17 179.34 76. D(H 15,C 16,C 13,H 14) -0.10 0.000298 -0.05 -0.14 77. D(H 15,C 16,C 13,C 11) 179.83 0.000601 -0.11 179.72 78. D(C 6,C 16,C 13,H 14) -179.75 0.000227 -0.04 -179.78 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.151630 0.201766 -0.622152 C 0.916444 0.749291 -0.097205 H 1.831167 0.147901 -0.282495 H 0.866665 0.862596 1.006221 H 1.177917 1.777433 -0.490093 H -0.103991 0.080999 -1.720340 C -1.547926 1.156678 -0.302181 C -1.452252 2.370610 0.381075 H -0.488645 2.740347 0.714526 C -2.592799 3.125454 0.642838 H -2.506766 4.067777 1.173142 C -3.838911 2.675077 0.226716 H -4.725918 3.262888 0.433272 C -3.941389 1.464247 -0.455709 H -4.912923 1.108141 -0.780289 H -2.890027 -0.230869 -1.245297 C -2.802446 0.712685 -0.717771 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.286538 0.381282 -1.175697 1 C 6.0000 0 12.011 1.731829 1.415954 -0.183690 2 H 1.0000 0 1.008 3.460404 0.279493 -0.533837 3 H 1.0000 0 1.008 1.637760 1.630070 1.901483 4 H 1.0000 0 1.008 2.225941 3.358862 -0.926142 5 H 1.0000 0 1.008 -0.196515 0.153066 -3.250972 6 C 6.0000 0 12.011 -2.925156 2.185804 -0.571039 7 C 6.0000 0 12.011 -2.744359 4.479804 0.720127 8 H 1.0000 0 1.008 -0.923405 5.178505 1.350259 9 C 6.0000 0 12.011 -4.899680 5.906253 1.214788 10 H 1.0000 0 1.008 -4.737101 7.686985 2.216918 11 C 6.0000 0 12.011 -7.254491 5.055163 0.428432 12 H 1.0000 0 1.008 -8.930692 6.165964 0.818766 13 C 6.0000 0 12.011 -7.448145 2.767026 -0.861165 14 H 1.0000 0 1.008 -9.284080 2.094082 -1.474533 15 H 1.0000 0 1.008 -5.461360 -0.436280 -2.353269 16 C 6.0000 0 12.011 -5.295855 1.346780 -1.356390 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.310013580764 0.00000000 0.00000000 H 2 1 0 1.110278864688 112.23771952 0.00000000 H 2 1 3 1.110344500866 113.84853954 240.95083338 H 2 1 3 1.131285592243 115.41191056 119.07550068 H 1 2 3 1.105834976620 114.10872248 299.41608833 C 1 2 3 1.721592816156 110.79088463 179.53938154 C 7 1 2 1.396289197135 121.17151603 2.65394368 H 8 7 1 1.084635103247 120.50925622 0.67992255 C 8 7 1 1.392536305969 120.47303583 180.59164151 H 10 8 7 1.084710568467 119.85760548 180.08878306 C 10 8 7 1.388809948508 120.18406376 0.07905588 H 12 10 8 1.083959560192 120.08416574 179.86398245 C 12 10 8 1.393669347944 119.63253258 359.92311151 H 14 12 10 1.084455587170 119.84953935 179.86263951 H 14 12 10 2.145280812877 146.16914445 0.21950667 C 16 14 12 1.084550464379 34.22000053 359.56442862 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.475566899361 0.00000000 0.00000000 H 2 1 0 2.098122986541 112.23771952 0.00000000 H 2 1 3 2.098247020943 113.84853954 240.95083338 H 2 1 3 2.137819948590 115.41191056 119.07550068 H 1 2 3 2.089725255122 114.10872248 299.41608833 C 1 2 3 3.253338936661 110.79088463 179.53938154 C 7 1 2 2.638604186337 121.17151603 2.65394368 H 8 7 1 2.049663300375 120.50925622 0.67992255 C 8 7 1 2.631512249823 120.47303583 180.59164151 H 10 8 7 2.049805908973 119.85760548 180.08878306 C 10 8 7 2.624470454746 120.18406376 0.07905588 H 12 10 8 2.048386709009 120.08416574 179.86398245 C 12 10 8 2.633653388854 119.63253258 359.92311151 H 14 12 10 2.049324064151 119.84953935 179.86263951 H 14 12 10 4.053993216693 146.16914445 0.21950667 C 16 14 12 2.049503356094 34.22000053 359.56442862 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.715e-06 Time for diagonalization ... 0.015 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.024 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18838 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 18838 Total number of batches ... 303 Average number of points per batch ... 62 Average number of grid points per atom ... 1108 Average number of shells per batch ... 80.41 (64.85%) Average number of basis functions per batch ... 195.85 (64.85%) Average number of large shells per batch ... 62.79 (78.09%) Average number of large basis fcns per batch ... 150.90 (77.05%) Maximum spatial batch extension ... 18.04, 20.52, 18.49 au Average spatial batch extension ... 0.38, 0.41, 0.37 au Time for grid setup = 0.075 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 6985 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 6985 Total number of batches ... 117 Average number of points per batch ... 59 Average number of grid points per atom ... 411 Average number of shells per batch ... 81.56 (65.78%) Average number of basis functions per batch ... 200.94 (66.54%) Average number of large shells per batch ... 64.44 (79.00%) Average number of large basis fcns per batch ... 155.31 (77.29%) Maximum spatial batch extension ... 12.76, 16.11, 13.65 au Average spatial batch extension ... 0.45, 0.52, 0.47 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8875 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8875 Total number of batches ... 145 Average number of points per batch ... 61 Average number of grid points per atom ... 522 Average number of shells per batch ... 80.80 (65.16%) Average number of basis functions per batch ... 196.90 (65.20%) Average number of large shells per batch ... 63.05 (78.03%) Average number of large basis fcns per batch ... 151.35 (76.87%) Maximum spatial batch extension ... 13.95, 16.74, 14.85 au Average spatial batch extension ... 0.48, 0.54, 0.46 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16446 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 16446 Total number of batches ... 265 Average number of points per batch ... 62 Average number of grid points per atom ... 967 Average number of shells per batch ... 80.60 (65.00%) Average number of basis functions per batch ... 196.31 (65.00%) Average number of large shells per batch ... 63.43 (78.70%) Average number of large basis fcns per batch ... 152.51 (77.69%) Maximum spatial batch extension ... 17.06, 19.48, 17.45 au Average spatial batch extension ... 0.42, 0.43, 0.39 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.283 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 523 GEPOL Volume ... 1005.5490 GEPOL Surface-area ... 567.1497 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -309.6531171810 0.000000000000 0.01218322 0.00027679 0.0156784 0.017834204 1 -309.6547710689 -0.001653887871 0.00865578 0.00016012 0.0140941 0.015879443 2 -309.6571004984 -0.002329429570 0.01323526 0.00029514 0.0112995 0.012962127 3 -309.6599288298 -0.002828331405 0.03772657 0.00062231 0.0069448 0.007992860 4 -309.6616059077 -0.001677077873 0.00501974 0.00007595 0.0005751 0.000439815 5 -309.6616101966 -0.000004288877 0.00381791 0.00006979 0.0004088 0.000183290 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 6 -309.66161086 -0.0000006586 0.000178 0.000178 0.002723 0.000044 *** Restarting incremental Fock matrix formation *** 7 -309.66161087 -0.0000000182 0.000111 0.000105 0.000894 0.000014 8 -309.66161085 0.0000000247 0.000046 0.000088 0.000487 0.000007 9 -309.66161092 -0.0000000741 0.000007 0.000016 0.000523 0.000009 10 -309.66161092 -0.0000000007 0.000032 0.000017 0.000116 0.000002 11 -309.66161092 -0.0000000001 0.000010 0.000009 0.000041 0.000001 12 -309.66161093 -0.0000000053 0.000006 0.000007 0.000029 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73161 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.2 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 73161 Total number of batches ... 1150 Average number of points per batch ... 63 Average number of grid points per atom ... 4304 Average number of shells per batch ... 75.03 (60.51%) Average number of basis functions per batch ... 182.07 (60.29%) Average number of large shells per batch ... 57.58 (76.74%) Average number of large basis fcns per batch ... 137.15 (75.33%) Maximum spatial batch extension ... 17.24, 16.83, 16.19 au Average spatial batch extension ... 0.27, 0.28, 0.27 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000599876 Integrated number of electrons ... 58.000018297 Previous integrated no of electrons ... 57.993534333 Old exchange energy = -5.207372448 Eh New exchange energy = -5.207362212 Eh Exchange energy change after final integration = 0.000010236 Eh Total energy after final integration = -309.662200566 Eh Final COS-X integration done in = 3.027 sec Total Energy : -309.66220057 Eh -8426.33686 eV Last Energy change ... 2.5627e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.6613e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhide.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 32 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.662200565979 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 17 Basis set dimensions ... 302 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.194925455 0.024700819 0.048686208 2 C : -0.133593645 -0.062400829 -0.059842338 3 H : 0.001347396 -0.004281546 -0.001924344 4 H : -0.003952704 -0.001920342 0.003698402 5 H : -0.005988424 -0.002587709 -0.006141051 6 H : 0.005934238 0.002473131 -0.004800964 7 C : -0.067278985 0.047335680 0.022618430 8 C : 0.006051342 -0.001274751 -0.003607702 9 H : -0.000830592 0.000375866 0.001122288 10 C : -0.000194893 0.005503196 0.001385003 11 H : 0.000183047 -0.000795458 -0.000200165 12 C : 0.000093845 -0.002897328 -0.001346244 13 H : 0.000511602 0.000123413 -0.000290085 14 C : -0.006428962 0.002719089 0.001416461 15 H : 0.000674259 0.000360174 0.000483113 16 H : -0.000506239 0.001004865 0.000181657 17 C : 0.008601022 -0.008139093 -0.001519566 Difference to translation invariance: : -0.0004522374 0.0002991754 -0.0000808980 Norm of the cartesian gradient ... 0.2721600775 RMS gradient ... 0.0381100336 MAX gradient ... 0.1949254552 ------- TIMINGS ------- Total SCF gradient time ... 6.157 sec One electron gradient .... 0.064 sec ( 1.0%) Prescreening matrices .... 0.125 sec ( 2.0%) RI-J Coulomb gradient .... 0.561 sec ( 9.1%) COSX gradient .... 3.074 sec ( 49.9%) XC gradient .... 1.688 sec ( 27.4%) CPCM gradient .... 0.308 sec ( 5.0%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.1%) Potential .... 0.299 sec ( 4.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 17 Number of internal coordinates .... 78 Current Energy .... -309.662200566 Eh Current gradient norm .... 0.272160078 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.853953222 Lowest eigenvalues of augmented Hessian: -0.080158208 0.002534044 0.017297720 0.024094916 0.024525661 Length of the computed step .... 0.609342253 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.080158 iter: 1 x= -0.143862 g= 4.415689 f(x)= 0.281298 iter: 2 x= -0.210939 g= 1.624206 f(x)= 0.108947 iter: 3 x= -0.255942 g= 0.757110 f(x)= 0.034072 iter: 4 x= -0.268562 g= 0.500528 f(x)= 0.006317 iter: 5 x= -0.269281 g= 0.450406 f(x)= 0.000324 iter: 6 x= -0.269284 g= 0.447761 f(x)= 0.000001 iter: 7 x= -0.269284 g= 0.447753 f(x)= 0.000000 iter: 8 x= -0.269284 g= 0.447753 f(x)= -0.000000 The output lambda is .... -0.269284 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0339683110 Transforming coordinates: Iter 0: RMS(Cart)= 0.0550991815 RMS(Int)= 0.0340206685 Iter 1: RMS(Cart)= 0.0013182744 RMS(Int)= 0.0006266658 Iter 2: RMS(Cart)= 0.0000880438 RMS(Int)= 0.0000344149 Iter 3: RMS(Cart)= 0.0000021028 RMS(Int)= 0.0000014169 Iter 4: RMS(Cart)= 0.0000001548 RMS(Int)= 0.0000000644 Iter 5: RMS(Cart)= 0.0000000100 RMS(Int)= 0.0000000033 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0626230280 0.0000050000 NO RMS gradient 0.0214239761 0.0001000000 NO MAX gradient 0.1713732838 0.0003000000 NO RMS step 0.0339683110 0.0020000000 NO MAX step 0.2532322557 0.0040000000 NO ........................................................ Max(Bonds) 0.1340 Max(Angles) 1.72 Max(Dihed) 0.99 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3100 -0.171373 0.0789 1.3889 2. B(H 2,C 1) 1.1103 0.003784 -0.0056 1.1047 3. B(H 3,C 1) 1.1103 0.003654 -0.0066 1.1037 4. B(H 4,C 1) 1.1313 -0.001621 -0.0038 1.1275 5. B(H 5,C 0) 1.1058 0.004746 -0.0059 1.1000 6. B(C 6,C 0) 1.7216 0.075976 -0.1340 1.5876 7. B(C 7,C 6) 1.3963 -0.000387 0.0022 1.3985 8. B(H 8,C 7) 1.0846 -0.000242 -0.0005 1.0841 9. B(C 9,C 7) 1.3925 0.001689 -0.0016 1.3910 10. B(H 10,C 9) 1.0847 -0.000781 0.0008 1.0855 11. B(C 11,C 9) 1.3888 0.002354 -0.0020 1.3868 12. B(H 12,C 11) 1.0840 -0.000436 0.0004 1.0844 13. B(C 13,C 11) 1.3937 0.000216 0.0000 1.3937 14. B(H 14,C 13) 1.0845 -0.000890 0.0009 1.0853 15. B(C 16,C 6) 1.3942 -0.002629 0.0040 1.3981 16. B(C 16,H 15) 1.0846 -0.000915 0.0008 1.0854 17. B(C 16,C 13) 1.3895 0.005352 -0.0052 1.3843 18. A(C 1,C 0,H 5) 114.11 -0.001068 -0.11 114.00 19. A(C 1,C 0,C 6) 110.79 -0.012265 1.72 112.51 20. A(H 5,C 0,C 6) 106.27 0.007586 -0.87 105.40 21. A(C 0,C 1,H 2) 112.24 -0.001490 0.14 112.37 22. A(H 3,C 1,H 4) 105.23 0.007926 -0.71 104.52 23. A(C 0,C 1,H 3) 113.85 -0.002533 0.06 113.91 24. A(H 2,C 1,H 3) 104.95 0.003371 -0.22 104.73 25. A(H 2,C 1,H 4) 104.12 0.005447 -0.45 103.67 26. A(C 0,C 1,H 4) 115.41 -0.010576 1.00 116.41 27. A(C 7,C 6,C 16) 118.97 0.004889 -0.76 118.21 28. A(C 0,C 6,C 7) 121.17 -0.002180 0.55 121.72 29. A(C 0,C 6,C 16) 119.85 -0.002702 0.21 120.06 30. A(H 8,C 7,C 9) 119.02 -0.000371 -0.00 119.02 31. A(C 6,C 7,C 9) 120.47 -0.001465 0.26 120.73 32. A(C 6,C 7,H 8) 120.51 0.001835 -0.25 120.25 33. A(C 7,C 9,C 11) 120.18 -0.001801 0.25 120.44 34. A(C 7,C 9,H 10) 119.86 0.000584 -0.09 119.77 35. A(H 10,C 9,C 11) 119.96 0.001216 -0.17 119.79 36. A(H 12,C 11,C 13) 120.28 -0.000874 0.13 120.41 37. A(C 9,C 11,C 13) 119.63 0.002280 -0.34 119.29 38. A(C 9,C 11,H 12) 120.08 -0.001406 0.21 120.29 39. A(H 14,C 13,C 16) 120.02 0.000670 -0.10 119.91 40. A(C 11,C 13,C 16) 120.13 -0.000967 0.15 120.28 41. A(C 11,C 13,H 14) 119.85 0.000298 -0.05 119.80 42. A(C 13,C 16,H 15) 119.74 0.000859 -0.13 119.61 43. A(C 6,C 16,H 15) 119.65 0.002079 -0.31 119.34 44. A(C 6,C 16,C 13) 120.60 -0.002938 0.44 121.05 45. D(H 2,C 1,C 0,H 5) -60.58 0.000495 -0.03 -60.61 46. D(H 3,C 1,C 0,H 5) -179.63 -0.001007 0.12 -179.52 47. D(H 4,C 1,C 0,H 5) 58.49 -0.001165 0.20 58.69 48. D(H 3,C 1,C 0,C 6) 60.49 -0.001102 0.08 60.57 49. D(H 2,C 1,C 0,C 6) 179.54 0.000401 -0.06 179.48 50. D(H 4,C 1,C 0,C 6) -61.39 -0.001259 0.17 -61.22 51. D(C 7,C 6,C 0,C 1) 2.65 0.001329 -0.63 2.03 52. D(C 16,C 6,C 0,C 1) -176.75 0.000479 -0.52 -177.26 53. D(C 16,C 6,C 0,H 5) 58.79 0.004320 -0.88 57.91 54. D(C 7,C 6,C 0,H 5) -121.81 0.005171 -0.99 -122.80 55. D(C 9,C 7,C 6,C 16) -0.00 -0.000240 0.04 0.04 56. D(H 8,C 7,C 6,C 16) -179.91 -0.000179 0.04 -179.87 57. D(H 8,C 7,C 6,C 0) 0.68 -0.000978 0.15 0.83 58. D(C 9,C 7,C 6,C 0) -179.41 -0.001039 0.15 -179.26 59. D(H 10,C 9,C 7,C 6) -179.91 0.000101 -0.01 -179.92 60. D(C 11,C 9,C 7,H 8) 179.99 0.000370 -0.08 179.92 61. D(C 11,C 9,C 7,C 6) 0.08 0.000428 -0.08 0.00 62. D(H 10,C 9,C 7,H 8) 0.00 0.000043 -0.01 -0.01 63. D(C 13,C 11,C 9,H 10) 179.91 0.000177 -0.05 179.87 64. D(C 13,C 11,C 9,C 7) -0.08 -0.000150 0.02 -0.06 65. D(H 12,C 11,C 9,H 10) -0.15 0.000266 -0.07 -0.21 66. D(H 12,C 11,C 9,C 7) 179.86 -0.000061 0.00 179.87 67. D(C 16,C 13,C 11,H 12) -179.94 -0.000401 0.08 -179.86 68. D(C 16,C 13,C 11,C 9) -0.00 -0.000312 0.07 0.06 69. D(H 14,C 13,C 11,H 12) -0.08 -0.000053 0.00 -0.07 70. D(H 14,C 13,C 11,C 9) 179.86 0.000036 -0.01 179.85 71. D(H 15,C 16,C 6,C 7) -179.72 -0.000244 0.04 -179.67 72. D(H 15,C 16,C 6,C 0) -0.30 0.000547 -0.06 -0.36 73. D(C 13,C 16,C 6,C 7) -0.08 -0.000224 0.05 -0.03 74. D(C 6,C 16,C 13,C 11) 0.08 0.000500 -0.10 -0.02 75. D(C 13,C 16,C 6,C 0) 179.34 0.000567 -0.06 179.28 76. D(H 15,C 16,C 13,H 14) -0.14 0.000176 -0.02 -0.16 77. D(H 15,C 16,C 13,C 11) 179.72 0.000524 -0.10 179.62 78. D(C 6,C 16,C 13,H 14) -179.78 0.000152 -0.02 -179.80 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.248448 0.239467 -0.609161 C 0.913795 0.784359 -0.078638 H 1.801204 0.157517 -0.278227 H 0.893209 0.900405 1.018796 H 1.213122 1.800463 -0.464953 H -0.226310 0.115284 -1.701888 C -1.528120 1.131032 -0.312534 C -1.434704 2.346455 0.372818 H -0.470427 2.712522 0.706792 C -2.571566 3.103837 0.634953 H -2.480896 4.045651 1.167008 C -3.819683 2.664448 0.219672 H -4.704641 3.255735 0.427187 C -3.923779 1.455048 -0.465106 H -4.896733 1.102103 -0.791756 H -2.886905 -0.242251 -1.254709 C -2.792549 0.700946 -0.725994 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.469499 0.452527 -1.151148 1 C 6.0000 0 12.011 1.726822 1.482224 -0.148604 2 H 1.0000 0 1.008 3.403782 0.297663 -0.525774 3 H 1.0000 0 1.008 1.687921 1.701518 1.925246 4 H 1.0000 0 1.008 2.292469 3.402381 -0.878634 5 H 1.0000 0 1.008 -0.427663 0.217855 -3.216103 6 C 6.0000 0 12.011 -2.887728 2.137342 -0.590604 7 C 6.0000 0 12.011 -2.711197 4.434156 0.704524 8 H 1.0000 0 1.008 -0.888978 5.125924 1.335643 9 C 6.0000 0 12.011 -4.859556 5.865402 1.199888 10 H 1.0000 0 1.008 -4.688214 7.645172 2.205326 11 C 6.0000 0 12.011 -7.218155 5.035077 0.415120 12 H 1.0000 0 1.008 -8.890482 6.152448 0.807266 13 C 6.0000 0 12.011 -7.414867 2.749641 -0.878924 14 H 1.0000 0 1.008 -9.253484 2.082672 -1.496202 15 H 1.0000 0 1.008 -5.455460 -0.457788 -2.371056 16 C 6.0000 0 12.011 -5.277153 1.324597 -1.371929 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.388945849370 0.00000000 0.00000000 H 2 1 0 1.104654981166 112.37002912 0.00000000 H 2 1 3 1.103744630044 113.91726904 241.09611131 H 2 1 3 1.127520494391 116.41147991 119.31464471 H 1 2 3 1.099983773404 114.00960569 299.39172616 C 1 2 3 1.587588077913 112.50757598 179.46668728 C 7 1 2 1.398458024399 121.72249126 2.01481415 H 8 7 1 1.084146712456 120.25465704 0.82602972 C 8 7 1 1.390970511366 120.73007681 180.73856746 H 10 8 7 1.085502869287 119.77034516 180.08127336 C 10 8 7 1.386837060401 120.43884519 0.00000000 H 12 10 8 1.084358403951 120.29228778 179.86663065 C 12 10 8 1.393702513968 119.29316749 359.94420075 H 14 12 10 1.085315609918 119.80383413 179.84906191 H 14 12 10 2.139953443990 146.44617486 0.36582029 C 16 14 12 1.085386587988 34.22254231 359.40981842 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.624727270157 0.00000000 0.00000000 H 2 1 0 2.087495386875 112.37002912 0.00000000 H 2 1 3 2.085775072570 113.91726904 241.09611131 H 2 1 3 2.130704944782 116.41147991 119.31464471 H 1 2 3 2.078668083491 114.00960569 299.39172616 C 1 2 3 3.000106680733 112.50757598 179.46668728 C 7 1 2 2.642702675898 121.72249126 2.01481415 H 8 7 1 2.048740375534 120.25465704 0.82602972 C 8 7 1 2.628553326842 120.73007681 180.73856746 H 10 8 7 2.051303140538 119.77034516 180.08127336 C 10 8 7 2.620742236530 120.43884519 0.00000000 H 12 10 8 2.049140414483 120.29228778 179.86663065 C 12 10 8 2.633716063557 119.29316749 359.94420075 H 14 12 10 2.050949271616 119.80383413 179.84906191 H 14 12 10 4.043925948482 146.44617486 0.36582029 C 16 14 12 2.051083400728 34.22254231 359.40981842 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.482e-06 Time for diagonalization ... 0.016 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.024 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18833 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 18833 Total number of batches ... 301 Average number of points per batch ... 62 Average number of grid points per atom ... 1108 Average number of shells per batch ... 81.18 (65.47%) Average number of basis functions per batch ... 198.10 (65.60%) Average number of large shells per batch ... 64.21 (79.09%) Average number of large basis fcns per batch ... 155.49 (78.49%) Maximum spatial batch extension ... 17.30, 17.01, 19.49 au Average spatial batch extension ... 0.40, 0.42, 0.39 au Time for grid setup = 0.074 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 6980 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 6980 Total number of batches ... 116 Average number of points per batch ... 60 Average number of grid points per atom ... 411 Average number of shells per batch ... 82.25 (66.33%) Average number of basis functions per batch ... 202.00 (66.89%) Average number of large shells per batch ... 65.25 (79.33%) Average number of large basis fcns per batch ... 158.38 (78.40%) Maximum spatial batch extension ... 13.23, 16.08, 13.66 au Average spatial batch extension ... 0.50, 0.55, 0.54 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8867 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8867 Total number of batches ... 145 Average number of points per batch ... 61 Average number of grid points per atom ... 522 Average number of shells per batch ... 81.70 (65.89%) Average number of basis functions per batch ... 199.70 (66.13%) Average number of large shells per batch ... 64.95 (79.50%) Average number of large basis fcns per batch ... 156.55 (78.39%) Maximum spatial batch extension ... 13.89, 16.72, 14.86 au Average spatial batch extension ... 0.46, 0.55, 0.50 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16424 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 16424 Total number of batches ... 265 Average number of points per batch ... 61 Average number of grid points per atom ... 966 Average number of shells per batch ... 81.77 (65.94%) Average number of basis functions per batch ... 199.77 (66.15%) Average number of large shells per batch ... 65.06 (79.56%) Average number of large basis fcns per batch ... 157.69 (78.93%) Maximum spatial batch extension ... 16.83, 16.29, 18.44 au Average spatial batch extension ... 0.40, 0.43, 0.39 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.273 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 514 GEPOL Volume ... 1000.7890 GEPOL Surface-area ... 563.8041 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -309.6907567124 0.000000000000 0.01631215 0.00028047 0.0089820 0.015193230 1 -309.6922334447 -0.001476732283 0.00551012 0.00010416 0.0080385 0.013543098 2 -309.6942936582 -0.002060213481 0.00921467 0.00017322 0.0065243 0.011046255 3 -309.6968134083 -0.002519750185 0.01823341 0.00034644 0.0040708 0.006799804 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -309.69829962 -0.0014862068 0.000296 0.000296 0.004380 0.000069 *** Restarting incremental Fock matrix formation *** 5 -309.69830371 -0.0000040978 0.000133 0.000296 0.007699 0.000123 6 -309.69830373 -0.0000000208 0.000168 0.000217 0.001515 0.000024 7 -309.69830419 -0.0000004578 0.000104 0.000063 0.000584 0.000010 8 -309.69830419 -0.0000000012 0.000039 0.000064 0.001015 0.000016 9 -309.69830423 -0.0000000407 0.000018 0.000035 0.001032 0.000016 10 -309.69830424 -0.0000000034 0.000027 0.000013 0.000288 0.000004 11 -309.69830424 0.0000000005 0.000004 0.000005 0.000045 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73124 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.2 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 73124 Total number of batches ... 1150 Average number of points per batch ... 63 Average number of grid points per atom ... 4301 Average number of shells per batch ... 76.28 (61.52%) Average number of basis functions per batch ... 185.41 (61.40%) Average number of large shells per batch ... 58.83 (77.12%) Average number of large basis fcns per batch ... 141.05 (76.07%) Maximum spatial batch extension ... 17.42, 18.90, 15.58 au Average spatial batch extension ... 0.26, 0.28, 0.26 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000600746 Integrated number of electrons ... 58.000014511 Previous integrated no of electrons ... 57.993771719 Old exchange energy = -5.208810758 Eh New exchange energy = -5.208802727 Eh Exchange energy change after final integration = 0.000008031 Eh Total energy after final integration = -309.698896946 Eh Final COS-X integration done in = 2.983 sec Total Energy : -309.69889695 Eh -8427.33542 eV Last Energy change ... 5.4852e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.2164e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhide.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 31 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.698896946424 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 17 Basis set dimensions ... 302 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.113226263 -0.012817804 0.014846350 2 C : -0.072047126 -0.026900973 -0.022510764 3 H : 0.001501850 -0.001814925 -0.000755428 4 H : -0.000308675 -0.000179000 0.002090818 5 H : -0.000581421 0.001023735 -0.003682125 6 H : 0.000324588 0.007143638 -0.002404204 7 C : -0.057522249 0.042615740 0.016133520 8 C : 0.007616376 -0.005514232 -0.006608943 9 H : 0.000062285 0.000146416 0.000859643 10 C : -0.001771391 0.003933052 0.000379462 11 H : -0.000000106 -0.000540046 0.000015435 12 C : 0.002587980 -0.003783453 -0.001550969 13 H : 0.000240419 0.000272782 -0.000276449 14 C : -0.004377221 0.002740138 0.002200954 15 H : 0.000309146 0.000291264 0.000269146 16 H : -0.000656125 0.000716981 -0.000164586 17 C : 0.010895383 -0.006930141 0.000973094 Difference to translation invariance: : -0.0005000253 0.0004031736 -0.0001850472 Norm of the cartesian gradient ... 0.1595923269 RMS gradient ... 0.0223473957 MAX gradient ... 0.1132262633 ------- TIMINGS ------- Total SCF gradient time ... 6.105 sec One electron gradient .... 0.064 sec ( 1.0%) Prescreening matrices .... 0.125 sec ( 2.1%) RI-J Coulomb gradient .... 0.567 sec ( 9.3%) COSX gradient .... 3.016 sec ( 49.4%) XC gradient .... 1.680 sec ( 27.5%) CPCM gradient .... 0.302 sec ( 4.9%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.1%) Potential .... 0.293 sec ( 4.8%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 17 Number of internal coordinates .... 78 Current Energy .... -309.698896946 Eh Current gradient norm .... 0.159592327 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.884388483 Lowest eigenvalues of augmented Hessian: -0.040249998 0.004429630 0.017297352 0.024096230 0.024526163 Length of the computed step .... 0.527767559 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.040250 iter: 1 x= -0.071187 g= 6.094322 f(x)= 0.188539 iter: 2 x= -0.107356 g= 2.162331 f(x)= 0.078211 iter: 3 x= -0.129001 g= 1.074047 f(x)= 0.023247 iter: 4 x= -0.133433 g= 0.778555 f(x)= 0.003450 iter: 5 x= -0.133572 g= 0.732976 f(x)= 0.000102 iter: 6 x= -0.133573 g= 0.731601 f(x)= 0.000000 iter: 7 x= -0.133573 g= 0.731600 f(x)= 0.000000 iter: 8 x= -0.133573 g= 0.731600 f(x)= -0.000000 The output lambda is .... -0.133573 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0339683110 Transforming coordinates: Iter 0: RMS(Cart)= 0.0519815071 RMS(Int)= 0.0340473804 Iter 1: RMS(Cart)= 0.0016756976 RMS(Int)= 0.0009774714 Iter 2: RMS(Cart)= 0.0001266534 RMS(Int)= 0.0000560127 Iter 3: RMS(Cart)= 0.0000072347 RMS(Int)= 0.0000038029 Iter 4: RMS(Cart)= 0.0000003058 RMS(Int)= 0.0000002619 Iter 5: RMS(Cart)= 0.0000000281 RMS(Int)= 0.0000000174 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0366963804 0.0000050000 NO RMS gradient 0.0113646903 0.0001000000 NO MAX gradient 0.0801364933 0.0003000000 NO RMS step 0.0339683110 0.0020000000 NO MAX step 0.2529156428 0.0040000000 NO ........................................................ Max(Bonds) 0.1338 Max(Angles) 2.49 Max(Dihed) 2.37 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3889 -0.080136 0.0640 1.4529 2. B(H 2,C 1) 1.1047 0.002409 -0.0048 1.0999 3. B(H 3,C 1) 1.1037 0.002085 -0.0047 1.0991 4. B(H 4,C 1) 1.1275 0.001998 -0.0073 1.1202 5. B(H 5,C 0) 1.1000 0.001567 -0.0023 1.0977 6. B(C 6,C 0) 1.5876 0.055326 -0.1338 1.4538 7. B(C 7,C 6) 1.3985 -0.006565 0.0099 1.4083 8. B(H 8,C 7) 1.0841 0.000393 -0.0011 1.0830 9. B(C 9,C 7) 1.3910 0.001047 -0.0015 1.3895 10. B(H 10,C 9) 1.0855 -0.000471 0.0007 1.0862 11. B(C 11,C 9) 1.3868 0.000285 -0.0006 1.3863 12. B(H 12,C 11) 1.0844 -0.000134 0.0001 1.0845 13. B(C 13,C 11) 1.3937 -0.001189 0.0014 1.3952 14. B(H 14,C 13) 1.0853 -0.000476 0.0007 1.0860 15. B(C 16,C 6) 1.3981 -0.006908 0.0101 1.4082 16. B(C 16,H 15) 1.0854 -0.000475 0.0007 1.0861 17. B(C 16,C 13) 1.3843 0.002992 -0.0043 1.3800 18. A(C 1,C 0,H 5) 114.01 0.003620 -0.81 113.20 19. A(C 1,C 0,C 6) 112.51 -0.013053 2.49 115.00 20. A(H 5,C 0,C 6) 105.38 0.001908 -0.25 105.13 21. A(C 0,C 1,H 2) 112.37 -0.000582 0.03 112.40 22. A(H 3,C 1,H 4) 104.53 0.002349 -0.22 104.31 23. A(C 0,C 1,H 3) 113.92 0.000837 -0.34 113.57 24. A(H 2,C 1,H 3) 104.73 0.000362 0.09 104.82 25. A(H 2,C 1,H 4) 103.66 0.001127 -0.02 103.64 26. A(C 0,C 1,H 4) 116.41 -0.003595 0.40 116.82 27. A(C 7,C 6,C 16) 118.21 0.007746 -1.50 116.71 28. A(C 0,C 6,C 7) 121.72 -0.006073 1.36 123.09 29. A(C 0,C 6,C 16) 120.06 -0.001668 0.14 120.20 30. A(H 8,C 7,C 9) 119.02 0.000911 -0.22 118.79 31. A(C 6,C 7,C 9) 120.73 -0.002629 0.56 121.29 32. A(C 6,C 7,H 8) 120.25 0.001717 -0.34 119.92 33. A(C 7,C 9,C 11) 120.44 -0.002226 0.41 120.85 34. A(C 7,C 9,H 10) 119.77 0.001001 -0.19 119.58 35. A(H 10,C 9,C 11) 119.79 0.001226 -0.22 119.57 36. A(H 12,C 11,C 13) 120.41 -0.000990 0.22 120.63 37. A(C 9,C 11,C 13) 119.29 0.002407 -0.52 118.78 38. A(C 9,C 11,H 12) 120.29 -0.001417 0.30 120.59 39. A(H 14,C 13,C 16) 119.91 0.000944 -0.18 119.73 40. A(C 11,C 13,C 16) 120.28 -0.001500 0.28 120.56 41. A(C 11,C 13,H 14) 119.80 0.000557 -0.10 119.71 42. A(C 13,C 16,H 15) 119.61 0.001155 -0.23 119.38 43. A(C 6,C 16,H 15) 119.34 0.002643 -0.54 118.80 44. A(C 6,C 16,C 13) 121.05 -0.003798 0.77 121.82 45. D(H 2,C 1,C 0,H 5) -60.61 -0.002101 0.42 -60.19 46. D(H 3,C 1,C 0,H 5) -179.51 -0.002746 0.52 -178.99 47. D(H 4,C 1,C 0,H 5) 58.71 -0.003750 0.73 59.44 48. D(H 3,C 1,C 0,C 6) 60.56 0.001902 -0.39 60.17 49. D(H 2,C 1,C 0,C 6) 179.47 0.002547 -0.50 178.97 50. D(H 4,C 1,C 0,C 6) -61.22 0.000897 -0.19 -61.41 51. D(C 7,C 6,C 0,C 1) 2.01 0.003188 -2.00 0.01 52. D(C 16,C 6,C 0,C 1) -177.27 0.002633 -1.89 -179.17 53. D(C 16,C 6,C 0,H 5) 57.92 0.004917 -2.26 55.66 54. D(C 7,C 6,C 0,H 5) -122.79 0.005471 -2.37 -125.16 55. D(C 9,C 7,C 6,C 16) 0.04 -0.000247 0.09 0.13 56. D(H 8,C 7,C 6,C 16) -179.87 -0.000180 0.07 -179.80 57. D(H 8,C 7,C 6,C 0) 0.83 -0.000662 0.17 1.00 58. D(C 9,C 7,C 6,C 0) -179.26 -0.000730 0.20 -179.06 59. D(H 10,C 9,C 7,C 6) -179.92 0.000074 -0.02 -179.94 60. D(C 11,C 9,C 7,H 8) 179.92 0.000350 -0.13 179.78 61. D(C 11,C 9,C 7,C 6) 0.00 0.000416 -0.16 -0.15 62. D(H 10,C 9,C 7,H 8) -0.01 0.000009 0.00 -0.00 63. D(C 13,C 11,C 9,H 10) 179.87 0.000228 -0.10 179.77 64. D(C 13,C 11,C 9,C 7) -0.06 -0.000114 0.04 -0.02 65. D(H 12,C 11,C 9,H 10) -0.21 0.000314 -0.13 -0.35 66. D(H 12,C 11,C 9,C 7) 179.87 -0.000027 0.00 179.87 67. D(C 16,C 13,C 11,H 12) -179.86 -0.000435 0.18 -179.68 68. D(C 16,C 13,C 11,C 9) 0.06 -0.000349 0.15 0.21 69. D(H 14,C 13,C 11,H 12) -0.07 -0.000007 -0.01 -0.08 70. D(H 14,C 13,C 11,C 9) 179.85 0.000079 -0.04 179.81 71. D(H 15,C 16,C 6,C 7) -179.68 -0.000228 0.09 -179.58 72. D(H 15,C 16,C 6,C 0) -0.36 0.000213 -0.00 -0.37 73. D(C 13,C 16,C 6,C 7) -0.03 -0.000218 0.09 0.06 74. D(C 6,C 16,C 13,C 11) -0.02 0.000518 -0.21 -0.23 75. D(C 13,C 16,C 6,C 0) 179.28 0.000223 -0.01 179.27 76. D(H 15,C 16,C 13,H 14) -0.16 0.000106 -0.02 -0.19 77. D(H 15,C 16,C 13,C 11) 179.62 0.000534 -0.21 179.41 78. D(C 6,C 16,C 13,H 14) -179.81 0.000091 -0.02 -179.82 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.335160 0.281862 -0.578500 C 0.922812 0.807904 -0.076676 H 1.770494 0.139462 -0.287386 H 0.938031 0.946143 1.013577 H 1.257006 1.795634 -0.486089 H -0.337216 0.129828 -1.665576 C -1.498563 1.110989 -0.309364 C -1.426685 2.334555 0.384273 H -0.469121 2.704000 0.729913 C -2.565997 3.088422 0.637914 H -2.478384 4.028751 1.174587 C -3.812632 2.658022 0.210953 H -4.699521 3.248584 0.412968 C -3.905272 1.450233 -0.481171 H -4.874775 1.097016 -0.819894 H -2.871931 -0.245182 -1.263663 C -2.776515 0.696798 -0.731603 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.633362 0.532642 -1.093207 1 C 6.0000 0 12.011 1.743863 1.526717 -0.144897 2 H 1.0000 0 1.008 3.345749 0.263546 -0.543080 3 H 1.0000 0 1.008 1.772622 1.787951 1.915382 4 H 1.0000 0 1.008 2.375397 3.393256 -0.918576 5 H 1.0000 0 1.008 -0.637245 0.245339 -3.147483 6 C 6.0000 0 12.011 -2.831874 2.099465 -0.584614 7 C 6.0000 0 12.011 -2.696044 4.411669 0.726170 8 H 1.0000 0 1.008 -0.886510 5.109820 1.379335 9 C 6.0000 0 12.011 -4.849032 5.836271 1.205483 10 H 1.0000 0 1.008 -4.683466 7.613237 2.219647 11 C 6.0000 0 12.011 -7.204831 5.022933 0.398643 12 H 1.0000 0 1.008 -8.880808 6.138934 0.780396 13 C 6.0000 0 12.011 -7.379895 2.740543 -0.909282 14 H 1.0000 0 1.008 -9.211990 2.073059 -1.549375 15 H 1.0000 0 1.008 -5.427164 -0.463327 -2.387977 16 C 6.0000 0 12.011 -5.246853 1.316757 -1.382529 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.452942787251 0.00000000 0.00000000 H 2 1 0 1.099898570673 112.40033515 0.00000000 H 2 1 3 1.099087353994 113.58657769 241.19319398 H 2 1 3 1.120229889739 116.82677458 119.62977206 H 1 2 3 1.097658018412 113.19259126 299.81488692 C 1 2 3 1.453750883671 114.98963473 178.96556844 C 7 1 2 1.408336480627 123.08254539 0.00000000 H 8 7 1 1.082998917440 119.91345957 0.99776845 C 8 7 1 1.389489692437 121.29377707 180.93642672 H 10 8 7 1.086238255134 119.58567380 180.06042145 C 10 8 7 1.386232100105 120.84408648 359.84562960 H 12 10 8 1.084502730629 120.59634582 179.86824951 C 12 10 8 1.395124054545 118.77077703 0.00000000 H 14 12 10 1.086016538307 119.70789114 179.80502080 H 14 12 10 2.134131868905 146.87711430 0.68869600 C 16 14 12 1.086056549492 34.29728554 359.06956829 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.745663956160 0.00000000 0.00000000 H 2 1 0 2.078507073663 112.40033515 0.00000000 H 2 1 3 2.076974096304 113.58657769 241.19319398 H 2 1 3 2.116927698640 116.82677458 119.62977206 H 1 2 3 2.074273043502 113.19259126 299.81488692 C 1 2 3 2.747191037083 114.98963473 178.96556844 C 7 1 2 2.661370252795 123.08254539 0.00000000 H 8 7 1 2.046571357294 119.91345957 0.99776845 C 8 7 1 2.625754984613 121.29377707 180.93642672 H 10 8 7 2.052692818391 119.58567380 180.06042145 C 10 8 7 2.619599027249 120.84408648 359.84562960 H 12 10 8 2.049413152380 120.59634582 179.86824951 C 12 10 8 2.636402385935 118.77077703 0.00000000 H 14 12 10 2.052273834310 119.70789114 179.80502080 H 14 12 10 4.032924765903 146.87711430 0.68869600 C 16 14 12 2.052349444491 34.29728554 359.06956829 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.456e-06 Time for diagonalization ... 0.014 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.023 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18834 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 18834 Total number of batches ... 302 Average number of points per batch ... 62 Average number of grid points per atom ... 1108 Average number of shells per batch ... 82.62 (66.63%) Average number of basis functions per batch ... 202.15 (66.94%) Average number of large shells per batch ... 65.21 (78.93%) Average number of large basis fcns per batch ... 158.54 (78.42%) Maximum spatial batch extension ... 17.48, 16.98, 19.49 au Average spatial batch extension ... 0.39, 0.43, 0.38 au Time for grid setup = 0.073 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 6976 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 6976 Total number of batches ... 116 Average number of points per batch ... 60 Average number of grid points per atom ... 410 Average number of shells per batch ... 84.12 (67.84%) Average number of basis functions per batch ... 208.00 (68.87%) Average number of large shells per batch ... 67.50 (80.24%) Average number of large basis fcns per batch ... 164.50 (79.09%) Maximum spatial batch extension ... 13.21, 15.11, 13.61 au Average spatial batch extension ... 0.50, 0.57, 0.53 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8873 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8873 Total number of batches ... 146 Average number of points per batch ... 60 Average number of grid points per atom ... 522 Average number of shells per batch ... 82.50 (66.53%) Average number of basis functions per batch ... 202.60 (67.09%) Average number of large shells per batch ... 65.60 (79.52%) Average number of large basis fcns per batch ... 159.00 (78.48%) Maximum spatial batch extension ... 13.86, 16.67, 14.80 au Average spatial batch extension ... 0.44, 0.51, 0.49 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16426 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 16426 Total number of batches ... 265 Average number of points per batch ... 61 Average number of grid points per atom ... 966 Average number of shells per batch ... 82.49 (66.52%) Average number of basis functions per batch ... 202.43 (67.03%) Average number of large shells per batch ... 64.89 (78.66%) Average number of large basis fcns per batch ... 157.17 (77.64%) Maximum spatial batch extension ... 16.51, 17.38, 18.44 au Average spatial batch extension ... 0.42, 0.49, 0.43 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.274 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 515 GEPOL Volume ... 997.4096 GEPOL Surface-area ... 561.9814 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -309.7068861948 0.000000000000 0.02240232 0.00037289 0.0097526 0.015734394 1 -309.7086008726 -0.001714677819 0.00604383 0.00010938 0.0084983 0.013992768 2 -309.7109352860 -0.002334413448 0.00832524 0.00017644 0.0071631 0.011441358 3 -309.7138256550 -0.002890368951 0.02581428 0.00040148 0.0047882 0.007030801 4 -309.7155231671 -0.001697512153 0.00716179 0.00012198 0.0003863 0.000412459 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 5 -309.71552746 -0.0000042964 0.000135 0.000135 0.007081 0.000126 *** Restarting incremental Fock matrix formation *** 6 -309.71552802 -0.0000005532 0.000295 0.000151 0.001842 0.000036 7 -309.71552809 -0.0000000730 0.000058 0.000098 0.002615 0.000046 8 -309.71552821 -0.0000001187 0.000018 0.000045 0.002256 0.000039 9 -309.71552821 0.0000000034 0.000055 0.000030 0.000297 0.000005 10 -309.71552822 -0.0000000120 0.000023 0.000006 0.000316 0.000006 11 -309.71552822 0.0000000015 0.000012 0.000006 0.000206 0.000004 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73109 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.2 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 73109 Total number of batches ... 1150 Average number of points per batch ... 63 Average number of grid points per atom ... 4301 Average number of shells per batch ... 76.81 (61.94%) Average number of basis functions per batch ... 186.77 (61.84%) Average number of large shells per batch ... 59.83 (77.90%) Average number of large basis fcns per batch ... 144.11 (77.16%) Maximum spatial batch extension ... 17.60, 17.90, 15.53 au Average spatial batch extension ... 0.26, 0.27, 0.26 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000644689 Integrated number of electrons ... 58.000040354 Previous integrated no of electrons ... 57.993308975 Old exchange energy = -5.211888339 Eh New exchange energy = -5.211887514 Eh Exchange energy change after final integration = 0.000000825 Eh Total energy after final integration = -309.716172082 Eh Final COS-X integration done in = 3.008 sec Total Energy : -309.71617208 Eh -8427.80550 eV Last Energy change ... -1.8255e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.9920e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhide.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 31 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.716172082025 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 17 Basis set dimensions ... 302 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.033982813 -0.014389500 0.009074796 2 C : -0.034765553 -0.007603652 -0.004208760 3 H : 0.001407228 0.000178757 0.000146593 4 H : 0.001512825 0.000577070 0.000467456 5 H : 0.002661475 0.001341736 -0.001597386 6 H : -0.003310903 0.013344486 -0.001813737 7 C : -0.019338674 0.017372478 0.001634751 8 C : 0.008745552 -0.006364992 -0.007799017 9 H : -0.000282013 -0.000051370 0.000471840 10 C : -0.002858908 0.003259646 -0.000079977 11 H : -0.000270284 -0.000367264 0.000141225 12 C : 0.004012914 -0.003945716 -0.001474682 13 H : 0.000029486 0.000316175 -0.000225239 14 C : -0.003613772 0.002505859 0.002300097 15 H : 0.000084360 0.000346851 0.000179366 16 H : -0.000689636 0.000583116 -0.000271266 17 C : 0.011971828 -0.006793466 0.002924626 Difference to translation invariance: : -0.0007212613 0.0003102152 -0.0001293131 Norm of the cartesian gradient ... 0.0637994972 RMS gradient ... 0.0089337165 MAX gradient ... 0.0347655530 ------- TIMINGS ------- Total SCF gradient time ... 6.160 sec One electron gradient .... 0.065 sec ( 1.1%) Prescreening matrices .... 0.127 sec ( 2.1%) RI-J Coulomb gradient .... 0.567 sec ( 9.2%) COSX gradient .... 3.056 sec ( 49.6%) XC gradient .... 1.730 sec ( 28.1%) CPCM gradient .... 0.303 sec ( 4.9%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.1%) Potential .... 0.295 sec ( 4.8%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 17 Number of internal coordinates .... 78 Current Energy .... -309.716172082 Eh Current gradient norm .... 0.063799497 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.795760470 Lowest eigenvalues of augmented Hessian: -0.013765241 0.010632681 0.017300258 0.024105987 0.024528216 Length of the computed step .... 0.761047466 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.013765 iter: 1 x= -0.020627 g= 71.295420 f(x)= 0.489193 iter: 2 x= -0.028872 g= 24.209703 f(x)= 0.199613 iter: 3 x= -0.036419 g= 9.603720 f(x)= 0.072477 iter: 4 x= -0.040341 g= 5.032095 f(x)= 0.019740 iter: 5 x= -0.041031 g= 3.782359 f(x)= 0.002609 iter: 6 x= -0.041048 g= 3.607547 f(x)= 0.000061 iter: 7 x= -0.041048 g= 3.603405 f(x)= 0.000000 iter: 8 x= -0.041048 g= 3.603403 f(x)= 0.000000 The output lambda is .... -0.041048 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0339683110 Transforming coordinates: Iter 0: RMS(Cart)= 0.0987084964 RMS(Int)= 0.6976820707 Iter 1: RMS(Cart)= 0.0051084848 RMS(Int)= 0.0030172448 Iter 2: RMS(Cart)= 0.0004837954 RMS(Int)= 0.0001799120 Iter 3: RMS(Cart)= 0.0000493846 RMS(Int)= 0.0000314718 Iter 4: RMS(Cart)= 0.0000048373 RMS(Int)= 0.0000021437 Iter 5: RMS(Cart)= 0.0000005095 RMS(Int)= 0.0000003637 Iter 6: RMS(Cart)= 0.0000000526 RMS(Int)= 0.0000000278 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0172751356 0.0000050000 NO RMS gradient 0.0045555867 0.0001000000 NO MAX gradient 0.0289336790 0.0003000000 NO RMS step 0.0339683110 0.0020000000 NO MAX step 0.1420217849 0.0040000000 NO ........................................................ Max(Bonds) 0.0424 Max(Angles) 2.34 Max(Dihed) 8.14 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4529 -0.028934 0.0424 1.4954 2. B(H 2,C 1) 1.0999 0.000992 -0.0037 1.0962 3. B(H 3,C 1) 1.0991 0.000565 -0.0032 1.0959 4. B(H 4,C 1) 1.1202 0.002548 -0.0075 1.1127 5. B(H 5,C 0) 1.0977 -0.000064 -0.0012 1.0965 6. B(C 6,C 0) 1.4538 0.004813 -0.0238 1.4299 7. B(C 7,C 6) 1.4083 -0.008416 0.0120 1.4203 8. B(H 8,C 7) 1.0830 -0.000081 -0.0002 1.0828 9. B(C 9,C 7) 1.3895 0.001188 -0.0019 1.3876 10. B(H 10,C 9) 1.0862 -0.000276 0.0007 1.0869 11. B(C 11,C 9) 1.3862 -0.000946 0.0003 1.3866 12. B(H 12,C 11) 1.0845 0.000064 -0.0000 1.0845 13. B(C 13,C 11) 1.3951 -0.001747 0.0019 1.3971 14. B(H 14,C 13) 1.0860 -0.000280 0.0007 1.0867 15. B(C 16,C 6) 1.4082 -0.008900 0.0126 1.4208 16. B(C 16,H 15) 1.0861 -0.000306 0.0007 1.0868 17. B(C 16,C 13) 1.3800 0.002004 -0.0040 1.3761 18. A(C 1,C 0,H 5) 113.19 0.005648 -0.98 112.21 19. A(C 1,C 0,C 6) 114.99 -0.009874 2.34 117.33 20. A(H 5,C 0,C 6) 105.12 -0.004429 0.62 105.74 21. A(C 0,C 1,H 2) 112.40 0.000378 -0.11 112.29 22. A(H 3,C 1,H 4) 104.33 -0.000947 0.09 104.42 23. A(C 0,C 1,H 3) 113.59 0.002086 -0.47 113.11 24. A(H 2,C 1,H 3) 104.82 -0.001301 0.27 105.09 25. A(H 2,C 1,H 4) 103.65 -0.001845 0.32 103.97 26. A(C 0,C 1,H 4) 116.83 0.001040 -0.04 116.79 27. A(C 7,C 6,C 16) 116.71 0.008464 -1.79 114.93 28. A(C 0,C 6,C 7) 123.08 -0.005961 1.41 124.49 29. A(C 0,C 6,C 16) 120.20 -0.002501 0.37 120.57 30. A(H 8,C 7,C 9) 118.79 0.001328 -0.28 118.51 31. A(C 6,C 7,C 9) 121.29 -0.003134 0.71 122.00 32. A(C 6,C 7,H 8) 119.91 0.001805 -0.43 119.49 33. A(C 7,C 9,C 11) 120.84 -0.002331 0.48 121.32 34. A(C 7,C 9,H 10) 119.59 0.001328 -0.26 119.33 35. A(H 10,C 9,C 11) 119.57 0.001005 -0.22 119.35 36. A(H 12,C 11,C 13) 120.63 -0.001107 0.27 120.91 37. A(C 9,C 11,C 13) 118.77 0.002520 -0.63 118.14 38. A(C 9,C 11,H 12) 120.60 -0.001413 0.36 120.95 39. A(H 14,C 13,C 16) 119.74 0.001153 -0.24 119.50 40. A(C 11,C 13,C 16) 120.55 -0.001706 0.34 120.89 41. A(C 11,C 13,H 14) 119.71 0.000555 -0.10 119.61 42. A(C 13,C 16,H 15) 119.38 0.001146 -0.26 119.11 43. A(C 6,C 16,H 15) 118.80 0.002665 -0.63 118.17 44. A(C 6,C 16,C 13) 121.82 -0.003811 0.89 122.72 45. D(H 2,C 1,C 0,H 5) -60.19 -0.004612 0.88 -59.31 46. D(H 3,C 1,C 0,H 5) -178.99 -0.004674 0.94 -178.05 47. D(H 4,C 1,C 0,H 5) 59.44 -0.006011 1.21 60.65 48. D(H 3,C 1,C 0,C 6) 60.16 0.004469 -0.85 59.31 49. D(H 2,C 1,C 0,C 6) 178.97 0.004531 -0.91 178.05 50. D(H 4,C 1,C 0,C 6) -61.40 0.003132 -0.58 -61.99 51. D(C 7,C 6,C 0,C 1) 0.01 0.004269 -7.51 -7.50 52. D(C 16,C 6,C 0,C 1) -179.16 0.004009 -7.37 -186.53 53. D(C 16,C 6,C 0,H 5) 55.67 0.006626 -8.00 47.67 54. D(C 7,C 6,C 0,H 5) -125.16 0.006886 -8.14 -133.30 55. D(C 9,C 7,C 6,C 16) 0.14 -0.000277 0.25 0.39 56. D(H 8,C 7,C 6,C 16) -179.80 -0.000177 0.16 -179.65 57. D(H 8,C 7,C 6,C 0) 1.00 -0.000348 0.29 1.29 58. D(C 9,C 7,C 6,C 0) -179.06 -0.000449 0.38 -178.68 59. D(H 10,C 9,C 7,C 6) -179.94 0.000064 -0.05 -179.99 60. D(C 11,C 9,C 7,H 8) 179.78 0.000319 -0.29 179.49 61. D(C 11,C 9,C 7,C 6) -0.15 0.000418 -0.39 -0.54 62. D(H 10,C 9,C 7,H 8) -0.00 -0.000034 0.04 0.04 63. D(C 13,C 11,C 9,H 10) 179.76 0.000255 -0.24 179.53 64. D(C 13,C 11,C 9,C 7) -0.02 -0.000100 0.10 0.08 65. D(H 12,C 11,C 9,H 10) -0.35 0.000312 -0.29 -0.64 66. D(H 12,C 11,C 9,C 7) 179.87 -0.000042 0.05 179.91 67. D(C 16,C 13,C 11,H 12) -179.68 -0.000397 0.37 -179.31 68. D(C 16,C 13,C 11,C 9) 0.21 -0.000340 0.32 0.53 69. D(H 14,C 13,C 11,H 12) -0.08 0.000023 -0.03 -0.11 70. D(H 14,C 13,C 11,C 9) 179.81 0.000080 -0.08 179.73 71. D(H 15,C 16,C 6,C 7) -179.59 -0.000145 0.15 -179.44 72. D(H 15,C 16,C 6,C 0) -0.36 -0.000012 0.02 -0.34 73. D(C 13,C 16,C 6,C 7) 0.06 -0.000166 0.17 0.22 74. D(C 6,C 16,C 13,C 11) -0.23 0.000482 -0.45 -0.68 75. D(C 13,C 16,C 6,C 0) 179.28 -0.000033 0.05 179.32 76. D(H 15,C 16,C 13,H 14) -0.19 0.000049 -0.04 -0.22 77. D(H 15,C 16,C 13,C 11) 179.41 0.000466 -0.43 178.98 78. D(C 6,C 16,C 13,H 14) -179.83 0.000065 -0.05 -179.88 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.351534 0.275715 -0.510810 C 0.985515 0.817996 -0.117971 H 1.795689 0.104340 -0.307522 H 1.057313 1.054161 0.949730 H 1.320390 1.747032 -0.630664 H -0.394789 0.013318 -1.574561 C -1.491859 1.104004 -0.269490 C -1.458630 2.328937 0.448801 H -0.515525 2.694991 0.834751 C -2.603275 3.079683 0.676001 H -2.527608 4.011045 1.231217 C -3.839446 2.671071 0.199238 H -4.730630 3.261568 0.381388 C -3.905508 1.475098 -0.519705 H -4.862906 1.129794 -0.900628 H -2.863948 -0.214891 -1.287092 C -2.776681 0.719158 -0.738423 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.664303 0.521025 -0.965292 1 C 6.0000 0 12.011 1.862354 1.545789 -0.222932 2 H 1.0000 0 1.008 3.393361 0.197174 -0.581132 3 H 1.0000 0 1.008 1.998032 1.992076 1.794730 4 H 1.0000 0 1.008 2.495176 3.301412 -1.191783 5 H 1.0000 0 1.008 -0.746044 0.025168 -2.975490 6 C 6.0000 0 12.011 -2.819205 2.086265 -0.509262 7 C 6.0000 0 12.011 -2.756410 4.401053 0.848111 8 H 1.0000 0 1.008 -0.974201 5.092795 1.577452 9 C 6.0000 0 12.011 -4.919476 5.819757 1.277457 10 H 1.0000 0 1.008 -4.776487 7.579777 2.326662 11 C 6.0000 0 12.011 -7.255501 5.047594 0.376505 12 H 1.0000 0 1.008 -8.939595 6.163471 0.720719 13 C 6.0000 0 12.011 -7.380340 2.787531 -0.982101 14 H 1.0000 0 1.008 -9.189561 2.135001 -1.701940 15 H 1.0000 0 1.008 -5.412078 -0.406086 -2.432250 16 C 6.0000 0 12.011 -5.247166 1.359012 -1.395417 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.495357019116 0.00000000 0.00000000 H 2 1 0 1.096183023675 112.29160092 0.00000000 H 2 1 3 1.095862524674 113.12189670 241.24866312 H 2 1 3 1.112701048074 116.79724411 119.96226059 H 1 2 3 1.096489481275 112.14289756 300.68621382 C 1 2 3 1.429909069848 117.30025414 178.06035402 C 7 1 2 1.420389760522 124.48828549 352.52912683 H 8 7 1 1.082773887950 119.48403395 1.28404396 C 8 7 1 1.387606280088 122.01141540 181.31832793 H 10 8 7 1.086934224104 119.32811907 180.00746640 C 10 8 7 1.386501178969 121.31328991 359.45728468 H 12 10 8 1.084469633952 120.96040628 179.91041770 C 12 10 8 1.396995414660 118.12676499 0.07379302 H 14 12 10 1.086714993993 119.60925495 179.72392518 H 14 12 10 2.128330661647 147.37301384 1.37393325 C 16 14 12 1.086784764873 34.39291914 358.36917129 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.825815238566 0.00000000 0.00000000 H 2 1 0 2.071485707400 112.29160092 0.00000000 H 2 1 3 2.070880052061 113.12189670 241.24866312 H 2 1 3 2.102700249787 116.79724411 119.96226059 H 1 2 3 2.072064828335 112.14289756 300.68621382 C 1 2 3 2.702136538423 117.30025414 178.06035402 C 7 1 2 2.684147650812 124.48828549 352.52912683 H 8 7 1 2.046146113186 119.48403395 1.28404396 C 8 7 1 2.622195851075 122.01141540 181.31832793 H 10 8 7 2.054008009143 119.32811907 180.00746640 C 10 8 7 2.620107512610 121.31328991 359.45728468 H 12 10 8 2.049350608722 120.96040628 179.91041770 C 12 10 8 2.639938744052 118.12676499 0.07379302 H 14 12 10 2.053593724272 119.60925495 179.72392518 H 14 12 10 4.021962072941 147.37301384 1.37393325 C 16 14 12 2.053725572129 34.39291914 358.36917129 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.609e-06 Time for diagonalization ... 0.016 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.025 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18854 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 18854 Total number of batches ... 304 Average number of points per batch ... 62 Average number of grid points per atom ... 1109 Average number of shells per batch ... 81.90 (66.05%) Average number of basis functions per batch ... 201.03 (66.56%) Average number of large shells per batch ... 64.69 (78.99%) Average number of large basis fcns per batch ... 157.00 (78.10%) Maximum spatial batch extension ... 17.63, 17.01, 19.49 au Average spatial batch extension ... 0.37, 0.42, 0.36 au Time for grid setup = 0.073 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 6989 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 6989 Total number of batches ... 116 Average number of points per batch ... 60 Average number of grid points per atom ... 411 Average number of shells per batch ... 82.50 (66.53%) Average number of basis functions per batch ... 202.75 (67.14%) Average number of large shells per batch ... 66.00 (80.00%) Average number of large basis fcns per batch ... 160.75 (79.28%) Maximum spatial batch extension ... 13.32, 15.32, 13.40 au Average spatial batch extension ... 0.49, 0.53, 0.48 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8887 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8887 Total number of batches ... 146 Average number of points per batch ... 60 Average number of grid points per atom ... 523 Average number of shells per batch ... 82.95 (66.90%) Average number of basis functions per batch ... 204.15 (67.60%) Average number of large shells per batch ... 65.70 (79.20%) Average number of large basis fcns per batch ... 159.60 (78.18%) Maximum spatial batch extension ... 13.86, 16.56, 14.60 au Average spatial batch extension ... 0.44, 0.53, 0.48 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16446 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 16446 Total number of batches ... 264 Average number of points per batch ... 62 Average number of grid points per atom ... 967 Average number of shells per batch ... 82.24 (66.32%) Average number of basis functions per batch ... 202.29 (66.98%) Average number of large shells per batch ... 64.97 (79.01%) Average number of large basis fcns per batch ... 157.38 (77.80%) Maximum spatial batch extension ... 17.20, 17.27, 18.44 au Average spatial batch extension ... 0.39, 0.49, 0.41 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.283 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 518 GEPOL Volume ... 1001.2740 GEPOL Surface-area ... 564.4011 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -309.7115216073 0.000000000000 0.01179125 0.00016226 0.0055576 0.015020674 1 -309.7131988882 -0.001677280922 0.00812481 0.00013884 0.0050532 0.013547091 2 -309.7158335746 -0.002634686361 0.01305927 0.00021655 0.0040820 0.010898871 3 -309.7189475890 -0.003114014408 0.02704379 0.00038612 0.0024499 0.006576699 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -309.72073267 -0.0017850810 0.000186 0.000186 0.000758 0.000017 *** Restarting incremental Fock matrix formation *** 5 -309.72073396 -0.0000012903 0.000058 0.000308 0.001968 0.000037 6 -309.72073364 0.0000003198 0.000110 0.000169 0.000141 0.000004 7 -309.72073415 -0.0000005056 0.000018 0.000024 0.000185 0.000004 8 -309.72073415 -0.0000000045 0.000008 0.000012 0.000155 0.000003 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73184 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.2 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 73184 Total number of batches ... 1153 Average number of points per batch ... 63 Average number of grid points per atom ... 4305 Average number of shells per batch ... 76.43 (61.64%) Average number of basis functions per batch ... 185.77 (61.51%) Average number of large shells per batch ... 59.33 (77.62%) Average number of large basis fcns per batch ... 142.75 (76.84%) Maximum spatial batch extension ... 16.51, 17.51, 15.32 au Average spatial batch extension ... 0.27, 0.28, 0.27 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000883609 Integrated number of electrons ... 58.000085240 Previous integrated no of electrons ... 57.990530585 Old exchange energy = -5.210226218 Eh New exchange energy = -5.210221420 Eh Exchange energy change after final integration = 0.000004799 Eh Total energy after final integration = -309.721612969 Eh Final COS-X integration done in = 2.980 sec Total Energy : -309.72161297 Eh -8427.95356 eV Last Energy change ... -7.8508e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.2164e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhide.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 25 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.721612968952 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 17 Basis set dimensions ... 302 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.006662664 -0.018623330 0.008407353 2 C : -0.009816084 -0.000442796 0.000741454 3 H : 0.001200649 0.001765894 0.000617520 4 H : 0.001417826 0.000520909 -0.001022847 5 H : 0.003742420 -0.000079189 -0.000198097 6 H : -0.003362908 0.013490204 -0.003092113 7 C : -0.006150330 0.005794007 -0.003885070 8 C : 0.004637169 -0.001430275 -0.004134680 9 H : -0.001255561 -0.000169323 0.000209288 10 C : -0.002539991 0.002110817 -0.000356948 11 H : -0.000554432 -0.000011620 0.000146604 12 C : 0.003541129 -0.002459021 -0.000616185 13 H : -0.000229664 0.000243503 -0.000001024 14 C : -0.001814298 0.001198080 0.000265830 15 H : -0.000306743 0.000312670 0.000265214 16 H : -0.000333795 0.000341775 0.000072819 17 C : 0.004188938 -0.003108269 0.002974583 Difference to translation invariance: : -0.0009730126 -0.0005459664 0.0003937016 Norm of the cartesian gradient ... 0.0313808344 RMS gradient ... 0.0043941957 MAX gradient ... 0.0186233303 ------- TIMINGS ------- Total SCF gradient time ... 6.114 sec One electron gradient .... 0.065 sec ( 1.1%) Prescreening matrices .... 0.126 sec ( 2.1%) RI-J Coulomb gradient .... 0.567 sec ( 9.3%) COSX gradient .... 3.018 sec ( 49.4%) XC gradient .... 1.671 sec ( 27.3%) CPCM gradient .... 0.309 sec ( 5.1%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.1%) Potential .... 0.300 sec ( 4.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 17 Number of internal coordinates .... 78 Current Energy .... -309.721612969 Eh Current gradient norm .... 0.031380834 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.793680814 Lowest eigenvalues of augmented Hessian: -0.007326568 0.008728360 0.017306910 0.024086106 0.024523940 Length of the computed step .... 0.766472376 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.007327 iter: 1 x= -0.011716 g= 113.346918 f(x)= 0.497480 iter: 2 x= -0.016895 g= 38.896785 f(x)= 0.201476 iter: 3 x= -0.021477 g= 15.712844 f(x)= 0.071998 iter: 4 x= -0.023717 g= 8.451200 f(x)= 0.018927 iter: 5 x= -0.024071 g= 6.509240 f(x)= 0.002302 iter: 6 x= -0.024078 g= 6.259280 f(x)= 0.000045 iter: 7 x= -0.024078 g= 6.254379 f(x)= 0.000000 iter: 8 x= -0.024078 g= 6.254377 f(x)= 0.000000 The output lambda is .... -0.024078 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0339683110 Transforming coordinates: Iter 0: RMS(Cart)= 0.0959215862 RMS(Int)= 1.2321127740 Iter 1: RMS(Cart)= 0.0053011121 RMS(Int)= 0.0031771516 Iter 2: RMS(Cart)= 0.0005179019 RMS(Int)= 0.0002122033 Iter 3: RMS(Cart)= 0.0000548324 RMS(Int)= 0.0000365417 Iter 4: RMS(Cart)= 0.0000056944 RMS(Int)= 0.0000028470 Iter 5: RMS(Cart)= 0.0000005946 RMS(Int)= 0.0000004419 Iter 6: RMS(Cart)= 0.0000000657 RMS(Int)= 0.0000000402 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0054408869 0.0000050000 NO RMS gradient 0.0021302815 0.0001000000 NO MAX gradient 0.0074428767 0.0003000000 NO RMS step 0.0339683110 0.0020000000 NO MAX step 0.1569499442 0.0040000000 NO ........................................................ Max(Bonds) 0.0124 Max(Angles) 1.39 Max(Dihed) 8.99 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4954 -0.002139 0.0111 1.5065 2. B(H 2,C 1) 1.0962 -0.000353 0.0001 1.0963 3. B(H 3,C 1) 1.0959 -0.000861 0.0011 1.0970 4. B(H 4,C 1) 1.1127 0.001283 -0.0029 1.1098 5. B(H 5,C 0) 1.0965 -0.000076 -0.0004 1.0961 6. B(C 6,C 0) 1.4299 0.001060 -0.0124 1.4175 7. B(C 7,C 6) 1.4204 -0.002210 0.0032 1.4236 8. B(H 8,C 7) 1.0828 -0.001022 0.0019 1.0846 9. B(C 9,C 7) 1.3876 0.001411 -0.0019 1.3857 10. B(H 10,C 9) 1.0869 0.000045 0.0000 1.0870 11. B(C 11,C 9) 1.3865 -0.001664 0.0016 1.3881 12. B(H 12,C 11) 1.0845 0.000286 -0.0005 1.0840 13. B(C 13,C 11) 1.3970 -0.001458 0.0017 1.3987 14. B(H 14,C 13) 1.0867 0.000025 0.0001 1.0868 15. B(C 16,C 6) 1.4208 -0.003218 0.0045 1.4254 16. B(C 16,H 15) 1.0868 -0.000323 0.0007 1.0875 17. B(C 16,C 13) 1.3761 0.000649 -0.0014 1.3747 18. A(C 1,C 0,H 5) 112.14 0.002518 -0.21 111.93 19. A(C 1,C 0,C 6) 117.30 -0.000680 0.26 117.56 20. A(H 5,C 0,C 6) 105.72 -0.007443 1.39 107.11 21. A(C 0,C 1,H 2) 112.29 0.001611 -0.36 111.93 22. A(H 3,C 1,H 4) 104.43 -0.002057 0.35 104.79 23. A(C 0,C 1,H 3) 113.12 0.001470 -0.32 112.81 24. A(H 2,C 1,H 3) 105.09 -0.001724 0.34 105.43 25. A(H 2,C 1,H 4) 103.97 -0.003492 0.67 104.64 26. A(C 0,C 1,H 4) 116.80 0.003220 -0.55 116.25 27. A(C 7,C 6,C 16) 114.94 0.002471 -0.56 114.38 28. A(C 0,C 6,C 7) 124.49 -0.000477 0.12 124.61 29. A(C 0,C 6,C 16) 120.57 -0.001992 0.43 121.00 30. A(H 8,C 7,C 9) 118.50 0.000093 -0.01 118.49 31. A(C 6,C 7,C 9) 122.01 -0.001259 0.27 122.28 32. A(C 6,C 7,H 8) 119.48 0.001165 -0.26 119.22 33. A(C 7,C 9,C 11) 121.31 -0.001154 0.23 121.54 34. A(C 7,C 9,H 10) 119.33 0.001075 -0.22 119.11 35. A(H 10,C 9,C 11) 119.36 0.000081 -0.02 119.34 36. A(H 12,C 11,C 13) 120.91 -0.000835 0.17 121.09 37. A(C 9,C 11,C 13) 118.13 0.001818 -0.39 117.74 38. A(C 9,C 11,H 12) 120.96 -0.000983 0.21 121.17 39. A(H 14,C 13,C 16) 119.50 0.000970 -0.20 119.30 40. A(C 11,C 13,C 16) 120.88 -0.000967 0.20 121.08 41. A(C 11,C 13,H 14) 119.61 -0.000003 0.00 119.61 42. A(C 13,C 16,H 15) 119.11 0.000132 -0.04 119.07 43. A(C 6,C 16,H 15) 118.17 0.000774 -0.20 117.97 44. A(C 6,C 16,C 13) 122.72 -0.000906 0.24 122.96 45. D(H 2,C 1,C 0,H 5) -59.31 -0.004604 0.93 -58.38 46. D(H 3,C 1,C 0,H 5) -178.07 -0.004551 0.97 -177.10 47. D(H 4,C 1,C 0,H 5) 60.65 -0.005559 1.16 61.81 48. D(H 3,C 1,C 0,C 6) 59.31 0.004138 -0.87 58.44 49. D(H 2,C 1,C 0,C 6) 178.06 0.004085 -0.90 177.16 50. D(H 4,C 1,C 0,C 6) -61.98 0.003130 -0.67 -62.65 51. D(C 7,C 6,C 0,C 1) -7.47 0.002703 -8.14 -15.62 52. D(C 16,C 6,C 0,C 1) 173.51 0.002433 -7.72 165.79 53. D(C 16,C 6,C 0,H 5) 47.64 0.005812 -8.57 39.07 54. D(C 7,C 6,C 0,H 5) -133.34 0.006083 -8.99 -142.33 55. D(C 9,C 7,C 6,C 16) 0.39 -0.000221 0.26 0.64 56. D(H 8,C 7,C 6,C 16) -179.65 -0.000116 0.12 -179.53 57. D(H 8,C 7,C 6,C 0) 1.28 -0.000335 0.53 1.82 58. D(C 9,C 7,C 6,C 0) -178.68 -0.000440 0.67 -178.01 59. D(H 10,C 9,C 7,C 6) -179.99 0.000048 -0.05 -180.04 60. D(C 11,C 9,C 7,H 8) 179.49 0.000203 -0.23 179.26 61. D(C 11,C 9,C 7,C 6) -0.54 0.000307 -0.36 -0.91 62. D(H 10,C 9,C 7,H 8) 0.04 -0.000056 0.09 0.13 63. D(C 13,C 11,C 9,H 10) 179.52 0.000131 -0.12 179.40 64. D(C 13,C 11,C 9,C 7) 0.07 -0.000134 0.20 0.27 65. D(H 12,C 11,C 9,H 10) -0.64 0.000111 -0.09 -0.73 66. D(H 12,C 11,C 9,C 7) 179.91 -0.000154 0.23 180.14 67. D(C 16,C 13,C 11,H 12) -179.31 -0.000082 0.03 -179.28 68. D(C 16,C 13,C 11,C 9) 0.53 -0.000102 0.07 0.60 69. D(H 14,C 13,C 11,H 12) -0.11 -0.000052 0.10 -0.02 70. D(H 14,C 13,C 11,C 9) 179.72 -0.000072 0.13 179.86 71. D(H 15,C 16,C 6,C 7) -179.45 0.000027 -0.05 -179.50 72. D(H 15,C 16,C 6,C 0) -0.34 0.000250 -0.45 -0.79 73. D(C 13,C 16,C 6,C 7) 0.22 -0.000017 0.01 0.23 74. D(C 6,C 16,C 13,C 11) -0.68 0.000182 -0.18 -0.86 75. D(C 13,C 16,C 6,C 0) 179.33 0.000206 -0.39 178.94 76. D(H 15,C 16,C 13,H 14) -0.22 0.000118 -0.18 -0.40 77. D(H 15,C 16,C 13,C 11) 178.98 0.000141 -0.12 178.86 78. D(C 6,C 16,C 13,H 14) -179.88 0.000160 -0.24 -180.13 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.358946 0.260259 -0.444126 C 0.999211 0.846899 -0.159975 H 1.800654 0.112821 -0.303796 H 1.104188 1.194619 0.875132 H 1.298889 1.715399 -0.782441 H -0.429750 -0.127877 -1.466703 C -1.488079 1.091354 -0.235268 C -1.472149 2.305274 0.508251 H -0.536685 2.654745 0.931557 C -2.614976 3.060888 0.716162 H -2.543892 3.979543 1.292776 C -3.842328 2.680952 0.190670 H -4.732122 3.277826 0.355133 C -3.893014 1.499726 -0.556573 H -4.838786 1.172420 -0.980220 H -2.848105 -0.186974 -1.323565 C -2.767539 0.735145 -0.752755 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.678309 0.491818 -0.839276 1 C 6.0000 0 12.011 1.888235 1.600408 -0.302308 2 H 1.0000 0 1.008 3.402744 0.213202 -0.574091 3 H 1.0000 0 1.008 2.086613 2.257503 1.653760 4 H 1.0000 0 1.008 2.454544 3.241634 -1.478600 5 H 1.0000 0 1.008 -0.812110 -0.241652 -2.771667 6 C 6.0000 0 12.011 -2.812062 2.062360 -0.444592 7 C 6.0000 0 12.011 -2.781959 4.356336 0.960455 8 H 1.0000 0 1.008 -1.014188 5.016741 1.760388 9 C 6.0000 0 12.011 -4.941588 5.784239 1.353350 10 H 1.0000 0 1.008 -4.807260 7.520246 2.442993 11 C 6.0000 0 12.011 -7.260949 5.066265 0.360314 12 H 1.0000 0 1.008 -8.942414 6.194194 0.671105 13 C 6.0000 0 12.011 -7.356731 2.834072 -1.051771 14 H 1.0000 0 1.008 -9.143980 2.215553 -1.852347 15 H 1.0000 0 1.008 -5.382138 -0.353331 -2.501176 16 C 6.0000 0 12.011 -5.229892 1.389223 -1.422501 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.506478785721 0.00000000 0.00000000 H 2 1 0 1.096296833904 111.93634660 0.00000000 H 2 1 3 1.096984920263 112.81079227 241.27763240 H 2 1 3 1.109757988627 116.25770377 120.18834255 H 1 2 3 1.096050341955 111.84604652 301.61225355 C 1 2 3 1.417491902253 117.51847542 177.17018327 C 7 1 2 1.423613345416 124.61033544 344.41606819 H 8 7 1 1.084624834441 119.22425671 1.80851415 C 8 7 1 1.385724340958 122.28278664 181.98216116 H 10 8 7 1.086952059498 119.11179699 179.95489013 C 10 8 7 1.388123723987 121.54386667 359.08604472 H 12 10 8 1.083992303354 121.17367080 180.14338460 C 12 10 8 1.398654774160 117.73920384 0.26759848 H 14 12 10 1.086779289496 119.61389326 179.85942488 H 14 12 10 2.127221646308 147.61639050 1.54698837 C 16 14 12 1.087483219922 34.39064598 358.18182052 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.846832331575 0.00000000 0.00000000 H 2 1 0 2.071700777564 111.93634660 0.00000000 H 2 1 3 2.073001072338 112.81079227 241.27763240 H 2 1 3 2.097138673437 116.25770377 120.18834255 H 1 2 3 2.071234975286 111.84604652 301.61225355 C 1 2 3 2.678671492309 117.51847542 177.17018327 C 7 1 2 2.690239343432 124.61033544 344.41606819 H 8 7 1 2.049643895142 119.22425671 1.80851415 C 8 7 1 2.618639501519 122.28278664 181.98216116 H 10 8 7 2.054041713154 119.11179699 179.95489013 C 10 8 7 2.623173678334 121.54386667 359.08604472 H 12 10 8 2.048448584617 121.17367080 180.14338460 C 12 10 8 2.643074479064 117.73920384 0.26759848 H 14 12 10 2.053715225165 119.61389326 179.85942488 H 14 12 10 4.019866337670 147.61639050 1.54698837 C 16 14 12 2.055045460887 34.39064598 358.18182052 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.681e-06 Time for diagonalization ... 0.015 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.023 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18868 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 18868 Total number of batches ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 1110 Average number of shells per batch ... 82.15 (66.25%) Average number of basis functions per batch ... 201.55 (66.74%) Average number of large shells per batch ... 65.20 (79.37%) Average number of large basis fcns per batch ... 158.45 (78.62%) Maximum spatial batch extension ... 17.94, 17.09, 18.95 au Average spatial batch extension ... 0.39, 0.42, 0.40 au Time for grid setup = 0.071 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 6994 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 6994 Total number of batches ... 116 Average number of points per batch ... 60 Average number of grid points per atom ... 411 Average number of shells per batch ... 83.12 (67.04%) Average number of basis functions per batch ... 205.12 (67.92%) Average number of large shells per batch ... 66.50 (80.00%) Average number of large basis fcns per batch ... 161.88 (78.92%) Maximum spatial batch extension ... 13.31, 13.09, 13.20 au Average spatial batch extension ... 0.53, 0.57, 0.58 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8887 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8887 Total number of batches ... 147 Average number of points per batch ... 60 Average number of grid points per atom ... 523 Average number of shells per batch ... 83.70 (67.50%) Average number of basis functions per batch ... 206.60 (68.41%) Average number of large shells per batch ... 66.65 (79.63%) Average number of large basis fcns per batch ... 162.25 (78.53%) Maximum spatial batch extension ... 13.86, 14.06, 14.39 au Average spatial batch extension ... 0.48, 0.54, 0.54 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16459 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 16459 Total number of batches ... 266 Average number of points per batch ... 61 Average number of grid points per atom ... 968 Average number of shells per batch ... 81.94 (66.08%) Average number of basis functions per batch ... 200.80 (66.49%) Average number of large shells per batch ... 64.91 (79.22%) Average number of large basis fcns per batch ... 157.37 (78.37%) Maximum spatial batch extension ... 17.47, 16.37, 18.44 au Average spatial batch extension ... 0.40, 0.44, 0.43 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.268 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 524 GEPOL Volume ... 1003.2937 GEPOL Surface-area ... 564.5206 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -309.7153236437 0.000000000000 0.00658551 0.00011276 0.0079187 0.013760345 1 -309.7168272904 -0.001503646697 0.00503490 0.00009707 0.0071871 0.012422395 2 -309.7192225585 -0.002395268078 0.00730844 0.00015297 0.0057216 0.009974490 3 -309.7220181262 -0.002795567708 0.01196074 0.00025281 0.0034366 0.006002583 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -309.72360874 -0.0015906185 0.000147 0.000147 0.000306 0.000008 *** Restarting incremental Fock matrix formation *** 5 -309.72360917 -0.0000004276 0.000062 0.000275 0.000783 0.000016 6 -309.72360898 0.0000001911 0.000124 0.000189 0.000092 0.000003 7 -309.72360927 -0.0000002892 0.000006 0.000015 0.000046 0.000001 8 -309.72360927 -0.0000000030 0.000005 0.000015 0.000046 0.000001 9 -309.72360929 -0.0000000154 0.000003 0.000014 0.000041 0.000001 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73228 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.2 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 73228 Total number of batches ... 1153 Average number of points per batch ... 63 Average number of grid points per atom ... 4308 Average number of shells per batch ... 75.91 (61.22%) Average number of basis functions per batch ... 184.64 (61.14%) Average number of large shells per batch ... 58.95 (77.66%) Average number of large basis fcns per batch ... 141.83 (76.81%) Maximum spatial batch extension ... 16.94, 16.49, 17.47 au Average spatial batch extension ... 0.28, 0.29, 0.29 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000694553 Integrated number of electrons ... 57.999902209 Previous integrated no of electrons ... 57.991774814 Old exchange energy = -5.210050566 Eh New exchange energy = -5.210035053 Eh Exchange energy change after final integration = 0.000015513 Eh Total energy after final integration = -309.724288333 Eh Final COS-X integration done in = 2.979 sec Total Energy : -309.72428833 Eh -8428.02636 eV Last Energy change ... -4.3304e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.4409e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhide.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 26 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.724288333446 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 17 Basis set dimensions ... 302 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001026035 -0.018269519 0.011677088 2 C : -0.004324253 0.003616365 -0.001176829 3 H : 0.001004449 0.000966855 0.000357430 4 H : 0.000642486 0.001005303 0.000098743 5 H : 0.003444039 -0.000254543 -0.000110353 6 H : -0.002962738 0.011296812 -0.004306060 7 C : -0.000640248 0.003468542 -0.005097854 8 C : 0.001967819 -0.001937745 -0.002761120 9 H : 0.000106153 -0.000083395 0.000459239 10 C : -0.001692629 0.001345824 0.000123513 11 H : -0.000450541 -0.000041047 -0.000013030 12 C : 0.002406086 -0.001201154 -0.000188146 13 H : -0.000124622 0.000060524 0.000036907 14 C : -0.001045949 0.000601635 -0.000883823 15 H : -0.000199519 0.000243973 0.000258010 16 H : -0.000150421 -0.000082323 0.000170031 17 C : 0.002162031 -0.001376916 0.002289622 Difference to translation invariance: : -0.0008838923 -0.0006408099 0.0009333674 Norm of the cartesian gradient ... 0.0274789516 RMS gradient ... 0.0038478229 MAX gradient ... 0.0182695192 ------- TIMINGS ------- Total SCF gradient time ... 6.102 sec One electron gradient .... 0.065 sec ( 1.1%) Prescreening matrices .... 0.125 sec ( 2.1%) RI-J Coulomb gradient .... 0.566 sec ( 9.3%) COSX gradient .... 3.026 sec ( 49.6%) XC gradient .... 1.693 sec ( 27.7%) CPCM gradient .... 0.308 sec ( 5.0%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.1%) Potential .... 0.299 sec ( 4.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 17 Number of internal coordinates .... 78 Current Energy .... -309.724288333 Eh Current gradient norm .... 0.027478952 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.946905532 Lowest eigenvalues of augmented Hessian: -0.003849925 0.011635900 0.017296640 0.023421346 0.024484045 Length of the computed step .... 0.339539592 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.003850 iter: 1 x= -0.006405 g= 9.895919 f(x)= 0.025287 iter: 2 x= -0.007046 g= 6.785705 f(x)= 0.004349 iter: 3 x= -0.007075 g= 6.237456 f(x)= 0.000179 iter: 4 x= -0.007075 g= 6.214440 f(x)= 0.000000 iter: 5 x= -0.007075 g= 6.214397 f(x)= 0.000000 iter: 6 x= -0.007075 g= 6.214397 f(x)= -0.000000 The output lambda is .... -0.007075 (6 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0339683110 Transforming coordinates: Iter 0: RMS(Cart)= 0.0805959145 RMS(Int)= 1.0048484234 Iter 1: RMS(Cart)= 0.0036203841 RMS(Int)= 0.0029533983 Iter 2: RMS(Cart)= 0.0004232777 RMS(Int)= 0.0002827668 Iter 3: RMS(Cart)= 0.0000548157 RMS(Int)= 0.0000419843 Iter 4: RMS(Cart)= 0.0000059519 RMS(Int)= 0.0000052470 Iter 5: RMS(Cart)= 0.0000009338 RMS(Int)= 0.0000006716 Iter 6: RMS(Cart)= 0.0000000987 RMS(Int)= 0.0000000959 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0026753645 0.0000050000 NO RMS gradient 0.0018155146 0.0001000000 NO MAX gradient 0.0053982449 0.0003000000 NO RMS step 0.0339683110 0.0020000000 NO MAX step 0.1463652256 0.0040000000 NO ........................................................ Max(Bonds) 0.0323 Max(Angles) 3.46 Max(Dihed) 8.39 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5065 0.002875 0.0323 1.5388 2. B(H 2,C 1) 1.0963 0.000046 -0.0015 1.0948 3. B(H 3,C 1) 1.0970 0.000352 -0.0008 1.0962 4. B(H 4,C 1) 1.1098 0.000979 -0.0099 1.0998 5. B(H 5,C 0) 1.0961 0.000267 -0.0021 1.0939 6. B(C 6,C 0) 1.4175 -0.002452 -0.0157 1.4018 7. B(C 7,C 6) 1.4236 -0.002121 0.0134 1.4370 8. B(H 8,C 7) 1.0846 0.000288 0.0019 1.0865 9. B(C 9,C 7) 1.3857 0.000951 -0.0052 1.3805 10. B(H 10,C 9) 1.0870 -0.000060 0.0005 1.0874 11. B(C 11,C 9) 1.3881 -0.001163 0.0044 1.3925 12. B(H 12,C 11) 1.0840 0.000108 -0.0010 1.0830 13. B(C 13,C 11) 1.3987 -0.000581 0.0042 1.4028 14. B(H 14,C 13) 1.0868 -0.000044 0.0005 1.0873 15. B(C 16,C 6) 1.4254 -0.001981 0.0153 1.4406 16. B(C 16,H 15) 1.0875 -0.000020 0.0014 1.0889 17. B(C 16,C 13) 1.3747 0.000216 -0.0040 1.3706 18. A(C 1,C 0,H 5) 111.85 0.001938 -0.61 111.23 19. A(C 1,C 0,C 6) 117.52 -0.004075 2.46 119.98 20. A(H 5,C 0,C 6) 107.08 -0.004794 3.46 110.53 21. A(C 0,C 1,H 2) 111.94 0.000918 -0.89 111.05 22. A(H 3,C 1,H 4) 104.79 -0.001768 1.09 105.89 23. A(C 0,C 1,H 3) 112.81 0.000616 -0.84 111.97 24. A(H 2,C 1,H 3) 105.43 -0.000886 0.86 106.30 25. A(H 2,C 1,H 4) 104.66 -0.002913 2.02 106.68 26. A(C 0,C 1,H 4) 116.26 0.003345 -1.75 114.51 27. A(C 7,C 6,C 16) 114.38 0.001550 -1.94 112.44 28. A(C 0,C 6,C 7) 124.61 -0.000973 0.99 125.60 29. A(C 0,C 6,C 16) 121.00 -0.000574 0.93 121.93 30. A(H 8,C 7,C 9) 118.49 0.000258 -0.20 118.29 31. A(C 6,C 7,C 9) 122.28 -0.000595 0.85 123.13 32. A(C 6,C 7,H 8) 119.22 0.000337 -0.65 118.57 33. A(C 7,C 9,C 11) 121.54 -0.000845 0.75 122.29 34. A(C 7,C 9,H 10) 119.11 0.000819 -0.66 118.46 35. A(H 10,C 9,C 11) 119.34 0.000026 -0.10 119.24 36. A(H 12,C 11,C 13) 121.09 -0.000552 0.53 121.61 37. A(C 9,C 11,C 13) 117.74 0.001165 -1.16 116.58 38. A(C 9,C 11,H 12) 121.17 -0.000613 0.64 121.81 39. A(H 14,C 13,C 16) 119.30 0.000794 -0.62 118.68 40. A(C 11,C 13,C 16) 121.08 -0.000814 0.64 121.73 41. A(C 11,C 13,H 14) 119.61 0.000017 -0.02 119.60 42. A(C 13,C 16,H 15) 119.07 0.000158 -0.22 118.85 43. A(C 6,C 16,H 15) 117.97 0.000303 -0.63 117.33 44. A(C 6,C 16,C 13) 122.96 -0.000461 0.85 123.81 45. D(H 2,C 1,C 0,H 5) -58.39 -0.004736 3.14 -55.25 46. D(H 3,C 1,C 0,H 5) -177.11 -0.004664 3.23 -173.88 47. D(H 4,C 1,C 0,H 5) 61.80 -0.005398 3.83 65.63 48. D(H 3,C 1,C 0,C 6) 58.45 0.003767 -2.81 55.64 49. D(H 2,C 1,C 0,C 6) 177.17 0.003695 -2.91 174.26 50. D(H 4,C 1,C 0,C 6) -62.64 0.003032 -2.22 -64.86 51. D(C 7,C 6,C 0,C 1) -15.58 -0.000064 -4.65 -20.23 52. D(C 16,C 6,C 0,C 1) 165.84 -0.000211 -3.79 162.05 53. D(C 16,C 6,C 0,H 5) 39.04 0.004511 -7.53 31.51 54. D(C 7,C 6,C 0,H 5) -142.38 0.004658 -8.39 -150.77 55. D(C 9,C 7,C 6,C 16) 0.65 -0.000203 0.91 1.55 56. D(H 8,C 7,C 6,C 16) -179.53 -0.000146 0.62 -178.91 57. D(H 8,C 7,C 6,C 0) 1.81 -0.000260 1.39 3.20 58. D(C 9,C 7,C 6,C 0) -178.02 -0.000317 1.68 -176.34 59. D(H 10,C 9,C 7,C 6) 179.95 0.000042 -0.17 179.78 60. D(C 11,C 9,C 7,H 8) 179.26 0.000045 -0.33 178.92 61. D(C 11,C 9,C 7,C 6) -0.91 0.000102 -0.62 -1.54 62. D(H 10,C 9,C 7,H 8) 0.13 -0.000015 0.12 0.24 63. D(C 13,C 11,C 9,H 10) 179.40 0.000072 -0.32 179.07 64. D(C 13,C 11,C 9,C 7) 0.27 0.000005 0.13 0.40 65. D(H 12,C 11,C 9,H 10) -0.73 -0.000025 0.01 -0.71 66. D(H 12,C 11,C 9,C 7) -179.86 -0.000092 0.47 -179.39 67. D(C 16,C 13,C 11,H 12) -179.28 0.000110 -0.33 -179.61 68. D(C 16,C 13,C 11,C 9) 0.60 0.000013 0.01 0.61 69. D(H 14,C 13,C 11,H 12) -0.02 -0.000086 0.37 0.35 70. D(H 14,C 13,C 11,C 9) 179.86 -0.000183 0.71 180.57 71. D(H 15,C 16,C 6,C 7) -179.50 0.000183 -0.64 -180.14 72. D(H 15,C 16,C 6,C 0) -0.78 0.000285 -1.38 -2.17 73. D(C 13,C 16,C 6,C 7) 0.23 0.000229 -0.76 -0.54 74. D(C 6,C 16,C 13,C 11) -0.86 -0.000139 0.31 -0.55 75. D(C 13,C 16,C 6,C 0) 178.95 0.000331 -1.50 177.44 76. D(H 15,C 16,C 13,H 14) -0.40 0.000109 -0.52 -0.92 77. D(H 15,C 16,C 13,C 11) 178.86 -0.000092 0.19 179.05 78. D(C 6,C 16,C 13,H 14) 179.88 0.000062 -0.40 179.48 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.356981 0.279681 -0.415311 C 1.056109 0.846027 -0.191278 H 1.812885 0.059552 -0.276740 H 1.171273 1.275938 0.810540 H 1.345755 1.640455 -0.894548 H -0.422534 -0.239920 -1.375710 C -1.475918 1.103312 -0.228891 C -1.501270 2.319167 0.536620 H -0.574160 2.675062 0.977444 C -2.650613 3.054164 0.747734 H -2.583312 3.961758 1.342934 C -3.878754 2.686935 0.203775 H -4.773763 3.274681 0.366215 C -3.897364 1.517662 -0.570990 H -4.828469 1.190635 -1.027397 H -2.838667 -0.139941 -1.368625 C -2.767647 0.767852 -0.771512 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.674596 0.528521 -0.784825 1 C 6.0000 0 12.011 1.995756 1.598759 -0.361463 2 H 1.0000 0 1.008 3.425857 0.112538 -0.522963 3 H 1.0000 0 1.008 2.213385 2.411173 1.531698 4 H 1.0000 0 1.008 2.543108 3.100010 -1.690450 5 H 1.0000 0 1.008 -0.798473 -0.453384 -2.599715 6 C 6.0000 0 12.011 -2.789081 2.084958 -0.432542 7 C 6.0000 0 12.011 -2.836990 4.382591 1.014065 8 H 1.0000 0 1.008 -1.085006 5.055134 1.847102 9 C 6.0000 0 12.011 -5.008933 5.771533 1.413013 10 H 1.0000 0 1.008 -4.881752 7.486638 2.537778 11 C 6.0000 0 12.011 -7.329782 5.077571 0.385079 12 H 1.0000 0 1.008 -9.021105 6.188251 0.692045 13 C 6.0000 0 12.011 -7.364950 2.867966 -1.079014 14 H 1.0000 0 1.008 -9.124485 2.249974 -1.941499 15 H 1.0000 0 1.008 -5.364303 -0.264449 -2.586326 16 C 6.0000 0 12.011 -5.230095 1.451029 -1.457946 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.538752912382 0.00000000 0.00000000 H 2 1 0 1.094786135683 111.04087785 0.00000000 H 2 1 3 1.096232078569 111.95451784 241.37692128 H 2 1 3 1.099817718821 114.49463429 120.87143302 H 1 2 3 1.093914218349 110.95770550 304.74669919 C 1 2 3 1.401834684193 119.82826047 174.26812131 C 7 1 2 1.436994610541 125.59457290 339.85742355 H 8 7 1 1.086517185345 118.56977807 3.19239277 C 8 7 1 1.380498989414 123.13646863 183.65948668 H 10 8 7 1.087437714692 118.45954872 179.76929005 C 10 8 7 1.392507894495 122.28554106 358.44378689 H 12 10 8 1.082993265866 121.81386387 180.62099184 C 12 10 8 1.402784566385 116.56847258 0.38823782 H 14 12 10 1.087295978529 119.59738326 180.59424933 H 14 12 10 2.122429678110 148.42241633 1.42630747 C 16 14 12 1.088886582999 34.44646018 358.48034295 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.907821592176 0.00000000 0.00000000 H 2 1 0 2.068845971656 111.04087785 0.00000000 H 2 1 3 2.071578407714 111.95451784 241.37692128 H 2 1 3 2.078354285805 114.49463429 120.87143302 H 1 2 3 2.067198286683 110.95770550 304.74669919 C 1 2 3 2.649083638157 119.82826047 174.26812131 C 7 1 2 2.715526269843 125.59457290 339.85742355 H 8 7 1 2.053219920101 118.56977807 3.19239277 C 8 7 1 2.608765018147 123.13646863 183.65948668 H 10 8 7 2.054959468466 118.45954872 179.76929005 C 10 8 7 2.631458559920 122.28554106 358.44378689 H 12 10 8 2.046560677368 121.81386387 180.62099184 C 12 10 8 2.650878655359 116.56847258 0.38823782 H 14 12 10 2.054691625934 119.59738326 180.59424933 H 14 12 10 4.010810830135 148.42241633 1.42630747 C 16 14 12 2.057697432770 34.44646018 358.48034295 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.962e-06 Time for diagonalization ... 0.015 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.024 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18869 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 18869 Total number of batches ... 303 Average number of points per batch ... 62 Average number of grid points per atom ... 1110 Average number of shells per batch ... 81.26 (65.53%) Average number of basis functions per batch ... 198.74 (65.81%) Average number of large shells per batch ... 63.85 (78.57%) Average number of large basis fcns per batch ... 154.62 (77.80%) Maximum spatial batch extension ... 20.05, 16.66, 20.71 au Average spatial batch extension ... 0.38, 0.39, 0.41 au Time for grid setup = 0.072 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 6995 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 6995 Total number of batches ... 117 Average number of points per batch ... 59 Average number of grid points per atom ... 411 Average number of shells per batch ... 83.12 (67.04%) Average number of basis functions per batch ... 204.88 (67.84%) Average number of large shells per batch ... 66.44 (79.92%) Average number of large basis fcns per batch ... 161.94 (79.04%) Maximum spatial batch extension ... 13.01, 12.25, 14.00 au Average spatial batch extension ... 0.47, 0.51, 0.55 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8876 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8876 Total number of batches ... 146 Average number of points per batch ... 60 Average number of grid points per atom ... 522 Average number of shells per batch ... 83.95 (67.70%) Average number of basis functions per batch ... 207.45 (68.69%) Average number of large shells per batch ... 66.60 (79.33%) Average number of large basis fcns per batch ... 161.90 (78.04%) Maximum spatial batch extension ... 13.98, 13.44, 15.64 au Average spatial batch extension ... 0.47, 0.50, 0.52 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16468 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 16468 Total number of batches ... 265 Average number of points per batch ... 62 Average number of grid points per atom ... 969 Average number of shells per batch ... 81.03 (65.35%) Average number of basis functions per batch ... 198.29 (65.66%) Average number of large shells per batch ... 63.60 (78.49%) Average number of large basis fcns per batch ... 153.54 (77.44%) Maximum spatial batch extension ... 17.55, 15.94, 19.44 au Average spatial batch extension ... 0.39, 0.42, 0.44 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.275 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 531 GEPOL Volume ... 1008.0717 GEPOL Surface-area ... 567.6669 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -309.7200173189 0.000000000000 0.00350628 0.00006985 0.0060982 0.012173131 1 -309.7211182875 -0.001100968620 0.00327952 0.00008497 0.0054560 0.010981953 2 -309.7228328294 -0.001714541930 0.00461149 0.00013257 0.0044164 0.008825414 3 -309.7248645021 -0.002031672701 0.00717321 0.00019262 0.0026759 0.005317533 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -309.72602458 -0.0011600749 0.000180 0.000180 0.000510 0.000013 *** Restarting incremental Fock matrix formation *** 5 -309.72602507 -0.0000004905 0.000051 0.000313 0.000898 0.000021 6 -309.72602483 0.0000002351 0.000106 0.000181 0.000134 0.000004 7 -309.72602518 -0.0000003440 0.000011 0.000044 0.000074 0.000001 8 -309.72602518 -0.0000000048 0.000006 0.000019 0.000075 0.000002 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73286 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.2 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 73286 Total number of batches ... 1153 Average number of points per batch ... 63 Average number of grid points per atom ... 4311 Average number of shells per batch ... 75.79 (61.12%) Average number of basis functions per batch ... 184.12 (60.97%) Average number of large shells per batch ... 58.56 (77.26%) Average number of large basis fcns per batch ... 140.68 (76.41%) Maximum spatial batch extension ... 16.37, 17.28, 15.29 au Average spatial batch extension ... 0.27, 0.28, 0.28 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000026805 Integrated number of electrons ... 57.999835771 Previous integrated no of electrons ... 57.998419537 Old exchange energy = -5.207964361 Eh New exchange energy = -5.207950799 Eh Exchange energy change after final integration = 0.000013562 Eh Total energy after final integration = -309.726038429 Eh Final COS-X integration done in = 2.993 sec Total Energy : -309.72603843 Eh -8428.07398 eV Last Energy change ... -4.5242e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.5511e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhide.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 24 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.726038428789 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 17 Basis set dimensions ... 302 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.018088042 -0.016723206 0.012005105 2 C : 0.015153460 0.009185358 -0.004113315 3 H : 0.000434703 -0.000276485 0.000851307 4 H : -0.000346123 0.000668205 0.000482732 5 H : 0.000482517 -0.001980537 0.001639634 6 H : -0.000089428 0.008418000 -0.004340619 7 C : 0.012452984 -0.005040615 -0.006573981 8 C : -0.005564418 0.004613101 0.000544778 9 H : 0.000818636 -0.000027181 0.000300301 10 C : 0.002287635 -0.001618471 0.000453119 11 H : -0.000166666 -0.000011259 -0.000072675 12 C : -0.002450508 0.002920796 0.000990410 13 H : -0.000055360 -0.000053592 -0.000146298 14 C : 0.002201822 -0.003095080 -0.001947606 15 H : -0.000031700 0.000159580 -0.000142649 16 H : 0.000259055 -0.000628193 -0.000034720 17 C : -0.008167276 0.003130332 0.001570675 Difference to translation invariance: : -0.0008687098 -0.0003592478 0.0014661975 Norm of the cartesian gradient ... 0.0397311891 RMS gradient ... 0.0055634793 MAX gradient ... 0.0180880420 ------- TIMINGS ------- Total SCF gradient time ... 6.120 sec One electron gradient .... 0.064 sec ( 1.0%) Prescreening matrices .... 0.124 sec ( 2.0%) RI-J Coulomb gradient .... 0.563 sec ( 9.2%) COSX gradient .... 3.034 sec ( 49.6%) XC gradient .... 1.688 sec ( 27.6%) CPCM gradient .... 0.313 sec ( 5.1%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.2%) Potential .... 0.303 sec ( 5.0%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 17 Number of internal coordinates .... 78 Current Energy .... -309.726038429 Eh Current gradient norm .... 0.039731189 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.937892328 Lowest eigenvalues of augmented Hessian: -0.002407301 0.009366172 0.017369235 0.023816975 0.024508323 Length of the computed step .... 0.369900113 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.002407 iter: 1 x= -0.004214 g= 25.919052 f(x)= 0.046826 iter: 2 x= -0.004831 g= 16.022977 f(x)= 0.009891 iter: 3 x= -0.004882 g= 13.817594 f(x)= 0.000703 iter: 4 x= -0.004882 g= 13.654339 f(x)= 0.000004 iter: 5 x= -0.004882 g= 13.653368 f(x)= 0.000000 iter: 6 x= -0.004882 g= 13.653368 f(x)= 0.000000 The output lambda is .... -0.004882 (6 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0339683110 Transforming coordinates: Iter 0: RMS(Cart)= 0.0898556293 RMS(Int)= 0.0339704415 Iter 1: RMS(Cart)= 0.0044247737 RMS(Int)= 0.0027909448 Iter 2: RMS(Cart)= 0.0004076941 RMS(Int)= 0.0002033063 Iter 3: RMS(Cart)= 0.0000393820 RMS(Int)= 0.0000293181 Iter 4: RMS(Cart)= 0.0000041132 RMS(Int)= 0.0000028832 Iter 5: RMS(Cart)= 0.0000004288 RMS(Int)= 0.0000003619 Iter 6: RMS(Cart)= 0.0000000493 RMS(Int)= 0.0000000427 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0017500953 0.0000050000 NO RMS gradient 0.0025887926 0.0001000000 NO MAX gradient 0.0173067875 0.0003000000 NO RMS step 0.0339683110 0.0020000000 NO MAX step 0.1647980562 0.0040000000 NO ........................................................ Max(Bonds) 0.0204 Max(Angles) 1.17 Max(Dihed) 9.44 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5388 0.017307 -0.0204 1.5184 2. B(H 2,C 1) 1.0948 0.000434 -0.0000 1.0948 3. B(H 3,C 1) 1.0962 0.000507 -0.0009 1.0953 4. B(H 4,C 1) 1.0998 -0.002134 0.0051 1.1049 5. B(H 5,C 0) 1.0939 -0.000083 -0.0004 1.0935 6. B(C 6,C 0) 1.4018 -0.002235 0.0093 1.4112 7. B(C 7,C 6) 1.4370 0.004112 -0.0058 1.4312 8. B(H 8,C 7) 1.0865 0.000838 -0.0018 1.0847 9. B(C 9,C 7) 1.3805 -0.000916 0.0007 1.3812 10. B(H 10,C 9) 1.0874 -0.000077 0.0001 1.0875 11. B(C 11,C 9) 1.3925 0.000907 -0.0002 1.3923 12. B(H 12,C 11) 1.0830 -0.000052 0.0001 1.0831 13. B(C 13,C 11) 1.4028 0.001841 -0.0020 1.4008 14. B(H 14,C 13) 1.0873 0.000012 -0.0001 1.0872 15. B(C 16,C 6) 1.4407 0.005573 -0.0074 1.4333 16. B(C 16,H 15) 1.0889 0.000544 -0.0010 1.0879 17. B(C 16,C 13) 1.3707 -0.001892 0.0026 1.3732 18. A(C 1,C 0,H 5) 110.96 -0.001992 1.17 112.12 19. A(C 1,C 0,C 6) 119.83 0.000925 -0.07 119.76 20. A(H 5,C 0,C 6) 110.36 -0.003081 0.40 110.77 21. A(C 0,C 1,H 2) 111.04 0.000305 -0.09 110.95 22. A(H 3,C 1,H 4) 105.87 -0.000443 0.15 106.02 23. A(C 0,C 1,H 3) 111.95 -0.000519 0.20 112.15 24. A(H 2,C 1,H 3) 106.29 -0.000102 -0.05 106.24 25. A(H 2,C 1,H 4) 106.67 -0.000678 0.27 106.94 26. A(C 0,C 1,H 4) 114.49 0.001311 -0.46 114.03 27. A(C 7,C 6,C 16) 112.45 -0.004495 0.97 113.42 28. A(C 0,C 6,C 7) 125.59 0.002950 -0.70 124.89 29. A(C 0,C 6,C 16) 121.92 0.001540 -0.28 121.65 30. A(H 8,C 7,C 9) 118.29 -0.000569 0.12 118.41 31. A(C 6,C 7,C 9) 123.14 0.001872 -0.42 122.72 32. A(C 6,C 7,H 8) 118.57 -0.001304 0.30 118.87 33. A(C 7,C 9,C 11) 122.29 0.001143 -0.20 122.08 34. A(C 7,C 9,H 10) 118.46 -0.000460 0.05 118.51 35. A(H 10,C 9,C 11) 119.24 -0.000688 0.15 119.39 36. A(H 12,C 11,C 13) 121.62 0.000564 -0.11 121.51 37. A(C 9,C 11,C 13) 116.57 -0.001379 0.27 116.84 38. A(C 9,C 11,H 12) 121.81 0.000815 -0.16 121.65 39. A(H 14,C 13,C 16) 118.68 -0.000213 0.02 118.69 40. A(C 11,C 13,C 16) 121.73 0.000554 -0.09 121.63 41. A(C 11,C 13,H 14) 119.60 -0.000341 0.08 119.68 42. A(C 13,C 16,H 15) 118.85 -0.000759 0.15 119.00 43. A(C 6,C 16,H 15) 117.33 -0.001542 0.38 117.71 44. A(C 6,C 16,C 13) 123.82 0.002301 -0.53 123.28 45. D(H 2,C 1,C 0,H 5) -55.25 -0.003733 0.88 -54.38 46. D(H 3,C 1,C 0,H 5) -173.88 -0.003466 0.85 -173.03 47. D(H 4,C 1,C 0,H 5) 65.62 -0.003448 0.82 66.44 48. D(H 3,C 1,C 0,C 6) 55.65 0.002456 -0.62 55.02 49. D(H 2,C 1,C 0,C 6) 174.27 0.002189 -0.60 173.67 50. D(H 4,C 1,C 0,C 6) -64.86 0.002474 -0.66 -65.52 51. D(C 7,C 6,C 0,C 1) -20.14 -0.001919 -7.05 -27.20 52. D(C 16,C 6,C 0,C 1) 162.16 -0.001656 -7.38 154.79 53. D(C 16,C 6,C 0,H 5) 31.42 0.003769 -9.44 21.98 54. D(C 7,C 6,C 0,H 5) -150.88 0.003507 -9.12 -160.00 55. D(C 9,C 7,C 6,C 16) 1.54 -0.000027 0.24 1.78 56. D(H 8,C 7,C 6,C 16) -178.92 -0.000089 0.34 -178.58 57. D(H 8,C 7,C 6,C 0) 3.19 0.000047 0.01 3.20 58. D(C 9,C 7,C 6,C 0) -176.34 0.000110 -0.09 -176.43 59. D(H 10,C 9,C 7,C 6) 179.77 -0.000022 -0.05 179.72 60. D(C 11,C 9,C 7,H 8) 178.91 -0.000187 0.37 179.28 61. D(C 11,C 9,C 7,C 6) -1.56 -0.000253 0.47 -1.09 62. D(H 10,C 9,C 7,H 8) 0.24 0.000044 -0.15 0.08 63. D(C 13,C 11,C 9,H 10) 179.05 -0.000021 -0.04 179.01 64. D(C 13,C 11,C 9,C 7) 0.39 0.000209 -0.56 -0.17 65. D(H 12,C 11,C 9,H 10) -0.71 -0.000075 0.22 -0.50 66. D(H 12,C 11,C 9,C 7) -179.38 0.000154 -0.30 -179.68 67. D(C 16,C 13,C 11,H 12) -179.61 0.000075 -0.34 -179.95 68. D(C 16,C 13,C 11,C 9) 0.62 0.000021 -0.09 0.54 69. D(H 14,C 13,C 11,H 12) 0.36 -0.000000 0.09 0.45 70. D(H 14,C 13,C 11,C 9) -179.41 -0.000055 0.34 -179.06 71. D(H 15,C 16,C 6,C 7) 179.87 0.000154 -0.54 179.33 72. D(H 15,C 16,C 6,C 0) -2.15 0.000063 -0.23 -2.38 73. D(C 13,C 16,C 6,C 7) -0.53 0.000266 -0.89 -1.42 74. D(C 6,C 16,C 13,C 11) -0.53 -0.000250 0.84 0.31 75. D(C 13,C 16,C 6,C 0) 177.44 0.000176 -0.57 176.87 76. D(H 15,C 16,C 13,H 14) -0.91 -0.000064 0.07 -0.84 77. D(H 15,C 16,C 13,C 11) 179.06 -0.000139 0.49 179.56 78. D(C 6,C 16,C 13,H 14) 179.50 -0.000175 0.41 179.91 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.350606 0.272677 -0.355143 C 1.043074 0.863175 -0.235050 H 1.805422 0.078397 -0.273518 H 1.189568 1.386318 0.716041 H 1.292273 1.593088 -1.026187 H -0.457729 -0.351952 -1.246319 C -1.478867 1.104425 -0.192111 C -1.507928 2.300557 0.592998 H -0.592614 2.638234 1.067173 C -2.657606 3.042920 0.779850 H -2.602902 3.938877 1.393806 C -3.870485 2.688039 0.195348 H -4.766470 3.278448 0.342629 C -3.875789 1.536008 -0.601733 H -4.794832 1.225430 -1.092624 H -2.796185 -0.106320 -1.411381 C -2.741754 0.784700 -0.789520 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.662550 0.515284 -0.671123 1 C 6.0000 0 12.011 1.971125 1.631164 -0.444180 2 H 1.0000 0 1.008 3.411753 0.148148 -0.516875 3 H 1.0000 0 1.008 2.247959 2.619761 1.353121 4 H 1.0000 0 1.008 2.442042 3.010500 -1.939212 5 H 1.0000 0 1.008 -0.864983 -0.665093 -2.355202 6 C 6.0000 0 12.011 -2.794653 2.087060 -0.363036 7 C 6.0000 0 12.011 -2.849572 4.347424 1.120604 8 H 1.0000 0 1.008 -1.119878 4.985540 2.016664 9 C 6.0000 0 12.011 -5.022148 5.750286 1.473703 10 H 1.0000 0 1.008 -4.918772 7.443398 2.633913 11 C 6.0000 0 12.011 -7.314157 5.079657 0.369154 12 H 1.0000 0 1.008 -9.007322 6.195369 0.647475 13 C 6.0000 0 12.011 -7.324179 2.902635 -1.137110 14 H 1.0000 0 1.008 -9.060919 2.315726 -2.064760 15 H 1.0000 0 1.008 -5.284024 -0.200915 -2.667123 16 C 6.0000 0 12.011 -5.181164 1.482867 -1.491977 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.518373053122 0.00000000 0.00000000 H 2 1 0 1.094774179497 110.95322251 0.00000000 H 2 1 3 1.095313739136 112.15965341 241.35309371 H 2 1 3 1.104885104949 114.03561256 120.82173659 H 1 2 3 1.093540737521 112.11780951 305.67319180 C 1 2 3 1.411154035328 119.70341825 173.61304602 C 7 1 2 1.431074506876 124.90828118 332.76952185 H 8 7 1 1.084742969411 118.87308990 3.21678945 C 8 7 1 1.381222466456 122.70753495 183.57845443 H 10 8 7 1.087507860267 118.50934625 179.72803230 C 10 8 7 1.392357250663 122.09270283 358.92085836 H 12 10 8 1.083079899877 121.64106753 180.32358359 C 12 10 8 1.400906957636 116.85585016 359.83926625 H 14 12 10 1.087231990923 119.67020030 180.93448435 H 14 12 10 2.125632718288 148.22992605 0.92068960 C 16 14 12 1.087928620448 34.40155576 359.27387198 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.869309239526 0.00000000 0.00000000 H 2 1 0 2.068823377738 110.95322251 0.00000000 H 2 1 3 2.069842997688 112.15965341 241.35309371 H 2 1 3 2.087930257803 114.03561256 120.82173659 H 1 2 3 2.066492510201 112.11780951 305.67319180 C 1 2 3 2.666694659548 119.70341825 173.61304602 C 7 1 2 2.704338895233 124.90828118 332.76952185 H 8 7 1 2.049867137884 118.87308990 3.21678945 C 8 7 1 2.610132191622 122.70753495 183.57845443 H 10 8 7 2.055092024391 118.50934625 179.72803230 C 10 8 7 2.631173884333 122.09270283 358.92085836 H 12 10 8 2.046724391922 121.64106753 180.32358359 C 12 10 8 2.647330489036 116.85585016 359.83926625 H 14 12 10 2.054570706883 119.67020030 180.93448435 H 14 12 10 4.016863698866 148.22992605 0.92068960 C 16 14 12 2.055887145902 34.40155576 359.27387198 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.912e-06 Time for diagonalization ... 0.015 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.024 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18882 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 18882 Total number of batches ... 303 Average number of points per batch ... 62 Average number of grid points per atom ... 1111 Average number of shells per batch ... 81.33 (65.59%) Average number of basis functions per batch ... 198.62 (65.77%) Average number of large shells per batch ... 63.87 (78.53%) Average number of large basis fcns per batch ... 154.59 (77.83%) Maximum spatial batch extension ... 15.98, 17.10, 25.60 au Average spatial batch extension ... 0.35, 0.38, 0.44 au Time for grid setup = 0.074 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 6997 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 6997 Total number of batches ... 116 Average number of points per batch ... 60 Average number of grid points per atom ... 412 Average number of shells per batch ... 83.69 (67.49%) Average number of basis functions per batch ... 206.19 (68.27%) Average number of large shells per batch ... 67.44 (80.58%) Average number of large basis fcns per batch ... 164.56 (79.81%) Maximum spatial batch extension ... 10.34, 12.94, 20.98 au Average spatial batch extension ... 0.44, 0.55, 0.64 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8874 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8874 Total number of batches ... 146 Average number of points per batch ... 60 Average number of grid points per atom ... 522 Average number of shells per batch ... 83.40 (67.26%) Average number of basis functions per batch ... 204.40 (67.68%) Average number of large shells per batch ... 66.40 (79.62%) Average number of large basis fcns per batch ... 161.60 (79.06%) Maximum spatial batch extension ... 11.05, 13.49, 22.93 au Average spatial batch extension ... 0.39, 0.52, 0.56 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16469 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 16469 Total number of batches ... 265 Average number of points per batch ... 62 Average number of grid points per atom ... 969 Average number of shells per batch ... 81.60 (65.81%) Average number of basis functions per batch ... 199.14 (65.94%) Average number of large shells per batch ... 64.29 (78.78%) Average number of large basis fcns per batch ... 155.20 (77.93%) Maximum spatial batch extension ... 16.07, 16.38, 24.46 au Average spatial batch extension ... 0.36, 0.40, 0.45 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.279 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 537 GEPOL Volume ... 1006.6114 GEPOL Surface-area ... 566.9117 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -309.7208344050 0.000000000000 0.00482531 0.00010940 0.0057279 0.012589705 1 -309.7220851617 -0.001250756645 0.00247750 0.00007918 0.0051747 0.011360306 2 -309.7240681064 -0.001982944696 0.00543019 0.00014984 0.0041330 0.009136692 3 -309.7263867327 -0.002318626327 0.01195092 0.00027960 0.0025133 0.005499556 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -309.72770757 -0.0013208363 0.000186 0.000186 0.000249 0.000006 *** Restarting incremental Fock matrix formation *** 5 -309.72770841 -0.0000008380 0.000061 0.000307 0.001108 0.000021 6 -309.72770824 0.0000001683 0.000126 0.000196 0.000063 0.000002 7 -309.72770849 -0.0000002524 0.000008 0.000043 0.000101 0.000002 8 -309.72770849 -0.0000000017 0.000007 0.000018 0.000058 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73276 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.2 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 73276 Total number of batches ... 1153 Average number of points per batch ... 63 Average number of grid points per atom ... 4310 Average number of shells per batch ... 75.26 (60.69%) Average number of basis functions per batch ... 182.74 (60.51%) Average number of large shells per batch ... 58.38 (77.58%) Average number of large basis fcns per batch ... 140.15 (76.69%) Maximum spatial batch extension ... 15.14, 17.24, 15.24 au Average spatial batch extension ... 0.28, 0.29, 0.28 au Final grid set up in 0.4 sec Final integration ... done ( 0.4 sec) Change in XC energy ... 0.000550464 Integrated number of electrons ... 57.999736783 Previous integrated no of electrons ... 58.005087522 Old exchange energy = -5.208968467 Eh New exchange energy = -5.208956824 Eh Exchange energy change after final integration = 0.000011643 Eh Total energy after final integration = -309.727146386 Eh Final COS-X integration done in = 2.963 sec Total Energy : -309.72714639 Eh -8428.10413 eV Last Energy change ... -6.6791e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.6613e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhide.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 24 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.727146385821 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 17 Basis set dimensions ... 302 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.003383206 -0.015328492 0.012226143 2 C : 0.007622916 0.006568801 -0.004683696 3 H : -0.000570929 -0.000881588 0.000820683 4 H : -0.000777252 0.000209226 0.000182732 5 H : 0.000026374 -0.000335670 -0.000403688 6 H : -0.001118916 0.005318793 -0.003084267 7 C : 0.000685463 0.003429734 -0.003832061 8 C : -0.001779826 0.000094935 0.001301362 9 H : -0.000036939 -0.000276761 -0.000147383 10 C : 0.000252110 -0.000851980 -0.000025032 11 H : 0.000047850 0.000042374 0.000005407 12 C : -0.000928343 0.001686251 0.000722116 13 H : 0.000008653 -0.000109593 -0.000087939 14 C : 0.001126632 -0.001060316 -0.000948362 15 H : 0.000083596 -0.000022233 -0.000090811 16 H : 0.000141632 -0.000322913 0.000134179 17 C : -0.002074841 0.001627801 -0.000652975 Difference to translation invariance: : -0.0006750264 -0.0002116309 0.0014364092 Norm of the cartesian gradient ... 0.0246704542 RMS gradient ... 0.0034545546 MAX gradient ... 0.0153284918 ------- TIMINGS ------- Total SCF gradient time ... 6.112 sec One electron gradient .... 0.064 sec ( 1.1%) Prescreening matrices .... 0.125 sec ( 2.0%) RI-J Coulomb gradient .... 0.565 sec ( 9.2%) COSX gradient .... 3.007 sec ( 49.2%) XC gradient .... 1.680 sec ( 27.5%) CPCM gradient .... 0.313 sec ( 5.1%) A-Matrix (El+Nuc) .... 0.010 sec ( 0.2%) Potential .... 0.303 sec ( 5.0%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 17 Number of internal coordinates .... 78 Current Energy .... -309.727146386 Eh Current gradient norm .... 0.024670454 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.995057684 Lowest eigenvalues of augmented Hessian: -0.001020209 0.015115390 0.017371086 0.023967826 0.024527166 Length of the computed step .... 0.099791769 The final length of the internal step .... 0.099791769 Converting the step to cartesian space: Initial RMS(Int)= 0.0112991928 Transforming coordinates: Iter 0: RMS(Cart)= 0.0267602248 RMS(Int)= 1.0056646364 Iter 1: RMS(Cart)= 0.0004873070 RMS(Int)= 0.0002230999 Iter 2: RMS(Cart)= 0.0000096179 RMS(Int)= 0.0000044300 Iter 3: RMS(Cart)= 0.0000003357 RMS(Int)= 0.0000001743 Iter 4: RMS(Cart)= 0.0000000090 RMS(Int)= 0.0000000040 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0011079570 0.0000050000 NO RMS gradient 0.0014925760 0.0001000000 NO MAX gradient 0.0078717421 0.0003000000 NO RMS step 0.0112991928 0.0020000000 NO MAX step 0.0416892530 0.0040000000 NO ........................................................ Max(Bonds) 0.0113 Max(Angles) 1.19 Max(Dihed) 2.39 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5184 0.007872 -0.0058 1.5125 2. B(H 2,C 1) 1.0948 0.000194 -0.0005 1.0943 3. B(H 3,C 1) 1.0953 0.000037 0.0004 1.0957 4. B(H 4,C 1) 1.1049 0.000266 0.0001 1.1050 5. B(H 5,C 0) 1.0935 -0.000333 0.0007 1.0943 6. B(C 6,C 0) 1.4112 0.003597 -0.0113 1.3999 7. B(C 7,C 6) 1.4311 0.000300 0.0004 1.4314 8. B(H 8,C 7) 1.0847 -0.000174 0.0005 1.0853 9. B(C 9,C 7) 1.3812 -0.000096 -0.0006 1.3806 10. B(H 10,C 9) 1.0875 0.000007 0.0001 1.0876 11. B(C 11,C 9) 1.3924 0.000110 0.0007 1.3931 12. B(H 12,C 11) 1.0831 -0.000122 -0.0001 1.0830 13. B(C 13,C 11) 1.4009 0.000982 -0.0006 1.4003 14. B(H 14,C 13) 1.0872 -0.000031 0.0001 1.0873 15. B(C 16,C 6) 1.4332 0.001231 -0.0005 1.4326 16. B(C 16,H 15) 1.0879 0.000215 -0.0004 1.0876 17. B(C 16,C 13) 1.3732 -0.000877 0.0011 1.3744 18. A(C 1,C 0,H 5) 112.12 -0.000915 0.89 113.01 19. A(C 1,C 0,C 6) 119.70 -0.002145 0.70 120.40 20. A(H 5,C 0,C 6) 110.64 -0.001292 1.19 111.83 21. A(C 0,C 1,H 2) 110.95 -0.001047 -0.10 110.86 22. A(H 3,C 1,H 4) 106.03 0.000464 0.24 106.27 23. A(C 0,C 1,H 3) 112.16 -0.000632 -0.07 112.09 24. A(H 2,C 1,H 3) 106.25 0.000639 0.13 106.37 25. A(H 2,C 1,H 4) 106.94 0.000632 0.44 107.38 26. A(C 0,C 1,H 4) 114.04 0.000095 -0.54 113.49 27. A(C 7,C 6,C 16) 113.41 -0.001145 0.08 113.49 28. A(C 0,C 6,C 7) 124.91 0.001404 -0.32 124.59 29. A(C 0,C 6,C 16) 121.66 -0.000259 0.24 121.90 30. A(H 8,C 7,C 9) 118.42 0.000039 -0.00 118.41 31. A(C 6,C 7,C 9) 122.71 0.000550 -0.04 122.67 32. A(C 6,C 7,H 8) 118.87 -0.000589 0.04 118.91 33. A(C 7,C 9,C 11) 122.09 0.000466 0.02 122.11 34. A(C 7,C 9,H 10) 118.51 -0.000312 -0.07 118.44 35. A(H 10,C 9,C 11) 119.39 -0.000155 0.06 119.45 36. A(H 12,C 11,C 13) 121.50 0.000273 0.03 121.53 37. A(C 9,C 11,C 13) 116.86 -0.000800 -0.02 116.83 38. A(C 9,C 11,H 12) 121.64 0.000527 -0.01 121.63 39. A(H 14,C 13,C 16) 118.69 -0.000255 -0.09 118.60 40. A(C 11,C 13,C 16) 121.64 0.000240 0.07 121.71 41. A(C 11,C 13,H 14) 119.67 0.000016 0.02 119.69 42. A(C 13,C 16,H 15) 119.01 -0.000099 0.03 119.04 43. A(C 6,C 16,H 15) 117.71 -0.000592 0.08 117.79 44. A(C 6,C 16,C 13) 123.27 0.000691 -0.11 123.16 45. D(H 2,C 1,C 0,H 5) -54.33 -0.003355 1.66 -52.67 46. D(H 3,C 1,C 0,H 5) -172.97 -0.003042 1.61 -171.36 47. D(H 4,C 1,C 0,H 5) 66.49 -0.003245 1.77 68.26 48. D(H 3,C 1,C 0,C 6) 54.97 0.002300 -1.38 53.59 49. D(H 2,C 1,C 0,C 6) 173.61 0.001987 -1.33 172.28 50. D(H 4,C 1,C 0,C 6) -65.57 0.002097 -1.22 -66.79 51. D(C 7,C 6,C 0,C 1) -27.23 -0.004013 2.36 -24.87 52. D(C 16,C 6,C 0,C 1) 154.71 -0.003979 2.39 157.10 53. D(C 16,C 6,C 0,H 5) 22.01 0.001121 -0.32 21.69 54. D(C 7,C 6,C 0,H 5) -159.92 0.001087 -0.34 -160.27 55. D(C 9,C 7,C 6,C 16) 1.78 -0.000027 0.35 2.13 56. D(H 8,C 7,C 6,C 16) -178.58 -0.000012 0.26 -178.33 57. D(H 8,C 7,C 6,C 0) 3.22 0.000009 0.29 3.51 58. D(C 9,C 7,C 6,C 0) -176.42 -0.000006 0.38 -176.04 59. D(H 10,C 9,C 7,C 6) 179.73 0.000002 -0.09 179.64 60. D(C 11,C 9,C 7,H 8) 179.28 -0.000139 0.22 179.50 61. D(C 11,C 9,C 7,C 6) -1.08 -0.000126 0.13 -0.95 62. D(H 10,C 9,C 7,H 8) 0.09 -0.000011 0.00 0.09 63. D(C 13,C 11,C 9,H 10) 179.03 -0.000029 -0.14 178.89 64. D(C 13,C 11,C 9,C 7) -0.16 0.000101 -0.36 -0.52 65. D(H 12,C 11,C 9,H 10) -0.49 -0.000070 0.03 -0.46 66. D(H 12,C 11,C 9,C 7) -179.68 0.000061 -0.19 -179.87 67. D(C 16,C 13,C 11,H 12) -179.94 0.000089 -0.07 -180.02 68. D(C 16,C 13,C 11,C 9) 0.54 0.000047 0.09 0.63 69. D(H 14,C 13,C 11,H 12) 0.45 -0.000008 0.05 0.50 70. D(H 14,C 13,C 11,C 9) -179.07 -0.000050 0.21 -178.85 71. D(H 15,C 16,C 6,C 7) 179.34 0.000106 -0.37 178.97 72. D(H 15,C 16,C 6,C 0) -2.40 0.000120 -0.41 -2.80 73. D(C 13,C 16,C 6,C 7) -1.41 0.000176 -0.62 -2.03 74. D(C 6,C 16,C 13,C 11) 0.31 -0.000187 0.41 0.72 75. D(C 13,C 16,C 6,C 0) 176.86 0.000191 -0.66 176.20 76. D(H 15,C 16,C 13,H 14) -0.84 -0.000022 0.04 -0.80 77. D(H 15,C 16,C 13,C 11) 179.55 -0.000119 0.16 179.71 78. D(C 6,C 16,C 13,H 14) 179.91 -0.000090 0.29 180.21 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.353340 0.290744 -0.380256 C 1.037588 0.862857 -0.219666 H 1.790655 0.069306 -0.246262 H 1.163659 1.376217 0.740117 H 1.304495 1.597428 -1.000757 H -0.448524 -0.350644 -1.261715 C -1.476154 1.110114 -0.214115 C -1.499328 2.307812 0.569500 H -0.579008 2.650579 1.031345 C -2.649615 3.044180 0.771414 H -2.589784 3.940646 1.384331 C -3.870215 2.680454 0.207007 H -4.767459 3.264988 0.368750 C -3.879553 1.530233 -0.591559 H -4.803325 1.214456 -1.070337 H -2.800557 -0.102413 -1.424050 C -2.742965 0.786062 -0.799488 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.667716 0.549427 -0.718580 1 C 6.0000 0 12.011 1.960757 1.630564 -0.415108 2 H 1.0000 0 1.008 3.383848 0.130970 -0.465368 3 H 1.0000 0 1.008 2.198997 2.600673 1.398619 4 H 1.0000 0 1.008 2.465137 3.018702 -1.891157 5 H 1.0000 0 1.008 -0.847587 -0.662622 -2.384296 6 C 6.0000 0 12.011 -2.789526 2.097812 -0.404618 7 C 6.0000 0 12.011 -2.833320 4.361132 1.076198 8 H 1.0000 0 1.008 -1.094167 5.008868 1.948960 9 C 6.0000 0 12.011 -5.007047 5.752666 1.457762 10 H 1.0000 0 1.008 -4.893982 7.446742 2.616007 11 C 6.0000 0 12.011 -7.313646 5.065324 0.391186 12 H 1.0000 0 1.008 -9.009191 6.169933 0.696836 13 C 6.0000 0 12.011 -7.331293 2.891722 -1.117884 14 H 1.0000 0 1.008 -9.076968 2.294990 -2.022643 15 H 1.0000 0 1.008 -5.292286 -0.193532 -2.691065 16 C 6.0000 0 12.011 -5.183452 1.485441 -1.510814 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.512542034412 0.00000000 0.00000000 H 2 1 0 1.094322408808 110.85237832 0.00000000 H 2 1 3 1.095725957216 112.08729229 241.31009544 H 2 1 3 1.104960418407 113.48656948 120.93011063 H 1 2 3 1.094262082437 112.78160732 307.33976419 C 1 2 3 1.399885758870 120.23797203 172.27180869 C 7 1 2 1.431456452187 124.58890302 335.19013483 H 8 7 1 1.085255685211 118.91407724 3.50199191 C 8 7 1 1.380640141242 122.67022961 183.95712457 H 10 8 7 1.087611422041 118.43755374 179.63861024 C 10 8 7 1.393096015055 122.10592516 359.04685955 H 12 10 8 1.082999152775 121.63243820 180.13356802 C 12 10 8 1.400286385442 116.83086062 359.48111027 H 14 12 10 1.087334818151 119.69130340 181.15128684 H 14 12 10 2.126688921286 148.26096543 0.87541061 C 16 14 12 1.087557156431 34.40166252 359.53901148 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.858290211084 0.00000000 0.00000000 H 2 1 0 2.067969654860 110.85237832 0.00000000 H 2 1 3 2.070621976967 112.08729229 241.31009544 H 2 1 3 2.088072579613 113.48656948 120.93011063 H 1 2 3 2.067855654541 112.78160732 307.33976419 C 1 2 3 2.645400703042 120.23797203 172.27180869 C 7 1 2 2.705060667268 124.58890302 335.19013483 H 8 7 1 2.050836030330 118.91407724 3.50199191 C 8 7 1 2.609031756445 122.67022961 183.95712457 H 10 8 7 2.055287727782 118.43755374 179.63861024 C 10 8 7 2.632569946712 122.10592516 359.04685955 H 12 10 8 2.046571802013 121.63243820 180.13356802 C 12 10 8 2.646157777545 116.83086062 359.48111027 H 14 12 10 2.054765022183 119.69130340 181.15128684 H 14 12 10 4.018859633274 148.26096543 0.87541061 C 16 14 12 2.055185180640 34.40166252 359.53901148 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.984e-06 Time for diagonalization ... 0.015 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.024 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18870 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 18870 Total number of batches ... 303 Average number of points per batch ... 62 Average number of grid points per atom ... 1110 Average number of shells per batch ... 81.46 (65.69%) Average number of basis functions per batch ... 198.95 (65.88%) Average number of large shells per batch ... 64.28 (78.91%) Average number of large basis fcns per batch ... 155.56 (78.19%) Maximum spatial batch extension ... 18.63, 16.66, 20.44 au Average spatial batch extension ... 0.36, 0.38, 0.41 au Time for grid setup = 0.073 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 6991 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 6991 Total number of batches ... 116 Average number of points per batch ... 60 Average number of grid points per atom ... 411 Average number of shells per batch ... 83.88 (67.64%) Average number of basis functions per batch ... 207.12 (68.58%) Average number of large shells per batch ... 67.19 (80.10%) Average number of large basis fcns per batch ... 164.31 (79.33%) Maximum spatial batch extension ... 12.97, 12.24, 14.09 au Average spatial batch extension ... 0.48, 0.50, 0.57 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8871 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8871 Total number of batches ... 144 Average number of points per batch ... 61 Average number of grid points per atom ... 522 Average number of shells per batch ... 84.79 (68.38%) Average number of basis functions per batch ... 209.00 (69.21%) Average number of large shells per batch ... 68.05 (80.26%) Average number of large basis fcns per batch ... 166.58 (79.70%) Maximum spatial batch extension ... 13.94, 13.44, 15.37 au Average spatial batch extension ... 0.47, 0.49, 0.52 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16467 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 16467 Total number of batches ... 265 Average number of points per batch ... 62 Average number of grid points per atom ... 969 Average number of shells per batch ... 81.63 (65.83%) Average number of basis functions per batch ... 200.09 (66.25%) Average number of large shells per batch ... 64.49 (79.00%) Average number of large basis fcns per batch ... 155.69 (77.81%) Maximum spatial batch extension ... 17.56, 16.69, 19.17 au Average spatial batch extension ... 0.40, 0.41, 0.45 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.273 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 535 GEPOL Volume ... 1004.0628 GEPOL Surface-area ... 565.2245 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -309.7276793004 0.000000000000 0.00062971 0.00001752 0.0026086 0.004358087 1 -309.7278279685 -0.000148668105 0.00155219 0.00003509 0.0023440 0.003933316 2 -309.7280627350 -0.000234766554 0.00259123 0.00005950 0.0018750 0.003155934 3 -309.7283388164 -0.000276081388 0.00394723 0.00009061 0.0011256 0.001898029 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -309.72849583 -0.0001570155 0.000057 0.000057 0.000177 0.000002 *** Restarting incremental Fock matrix formation *** 5 -309.72849584 -0.0000000089 0.000016 0.000061 0.000121 0.000002 6 -309.72849583 0.0000000155 0.000032 0.000044 0.000014 0.000000 7 -309.72849585 -0.0000000266 0.000003 0.000013 0.000013 0.000000 8 -309.72849584 0.0000000130 0.000003 0.000005 0.000004 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73271 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.2 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 73271 Total number of batches ... 1153 Average number of points per batch ... 63 Average number of grid points per atom ... 4310 Average number of shells per batch ... 75.47 (60.86%) Average number of basis functions per batch ... 183.41 (60.73%) Average number of large shells per batch ... 58.61 (77.66%) Average number of large basis fcns per batch ... 140.87 (76.81%) Maximum spatial batch extension ... 17.20, 17.27, 15.12 au Average spatial batch extension ... 0.28, 0.29, 0.28 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... 0.000495963 Integrated number of electrons ... 57.999756102 Previous integrated no of electrons ... 58.004938750 Old exchange energy = -5.209901404 Eh New exchange energy = -5.209890384 Eh Exchange energy change after final integration = 0.000011020 Eh Total energy after final integration = -309.727988862 Eh Final COS-X integration done in = 2.995 sec Total Energy : -309.72798886 Eh -8428.12705 eV Last Energy change ... -5.4490e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.4369e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhide.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 24 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.727988862051 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 17 Basis set dimensions ... 302 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.006285838 -0.009839777 0.012717535 2 C : 0.006895530 0.005886189 -0.003838777 3 H : -0.001124677 -0.001167850 0.001135341 4 H : -0.001000724 0.000221063 0.000559586 5 H : -0.001043519 -0.000296481 -0.000876411 6 H : -0.001044080 0.004581655 -0.003698251 7 C : 0.003582272 0.001050389 -0.004656187 8 C : -0.001322859 -0.001192128 0.000635718 9 H : 0.000364104 -0.000142173 0.000099666 10 C : 0.000384421 -0.000625056 -0.000326487 11 H : 0.000192466 0.000007856 0.000068669 12 C : -0.001037046 0.000923350 0.000336726 13 H : 0.000052495 -0.000128382 -0.000058476 14 C : 0.000178336 0.000087034 0.000006160 15 H : 0.000098007 -0.000071420 -0.000116698 16 H : 0.000186074 -0.000054827 0.000147913 17 C : 0.000132166 0.000625484 -0.000593573 Difference to translation invariance: : -0.0007928729 -0.0001350738 0.0015424539 Norm of the cartesian gradient ... 0.0219312241 RMS gradient ... 0.0030709856 MAX gradient ... 0.0127175353 ------- TIMINGS ------- Total SCF gradient time ... 6.136 sec One electron gradient .... 0.065 sec ( 1.1%) Prescreening matrices .... 0.125 sec ( 2.0%) RI-J Coulomb gradient .... 0.564 sec ( 9.2%) COSX gradient .... 3.053 sec ( 49.8%) XC gradient .... 1.681 sec ( 27.4%) CPCM gradient .... 0.311 sec ( 5.1%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.2%) Potential .... 0.302 sec ( 4.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 17 Number of internal coordinates .... 78 Current Energy .... -309.727988862 Eh Current gradient norm .... 0.021931224 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.929158900 Lowest eigenvalues of augmented Hessian: -0.003314583 0.014838466 0.017110080 0.019000213 0.024452566 Length of the computed step .... 0.397865843 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.003315 iter: 1 x= -0.007472 g= 16.428021 f(x)= 0.068297 iter: 2 x= -0.009392 g= 9.051505 f(x)= 0.017379 iter: 3 x= -0.009664 g= 7.133385 f(x)= 0.001940 iter: 4 x= -0.009668 g= 6.907469 f(x)= 0.000031 iter: 5 x= -0.009668 g= 6.903830 f(x)= 0.000000 iter: 6 x= -0.009668 g= 6.903829 f(x)= 0.000000 The output lambda is .... -0.009668 (6 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0339683110 Transforming coordinates: Iter 0: RMS(Cart)= 0.0754002105 RMS(Int)= 0.7117078949 Iter 1: RMS(Cart)= 0.0044042799 RMS(Int)= 0.7114226814 Iter 2: RMS(Cart)= 0.0003230921 RMS(Int)= 0.0001429925 Iter 3: RMS(Cart)= 0.0000366253 RMS(Int)= 0.0000179315 Iter 4: RMS(Cart)= 0.0000031805 RMS(Int)= 0.0000013280 Iter 5: RMS(Cart)= 0.0000003685 RMS(Int)= 0.0000001796 Iter 6: RMS(Cart)= 0.0000000327 RMS(Int)= 0.0000000135 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0008424762 0.0000050000 NO RMS gradient 0.0012726251 0.0001000000 NO MAX gradient 0.0050992970 0.0003000000 NO RMS step 0.0339683110 0.0020000000 NO MAX step 0.1440505928 0.0040000000 NO ........................................................ Max(Bonds) 0.0163 Max(Angles) 2.92 Max(Dihed) 8.25 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5125 0.005099 -0.0163 1.4963 2. B(H 2,C 1) 1.0943 0.000040 -0.0013 1.0930 3. B(H 3,C 1) 1.0957 0.000344 -0.0002 1.0955 4. B(H 4,C 1) 1.1050 0.000371 -0.0008 1.1042 5. B(H 5,C 0) 1.0943 0.000476 -0.0009 1.0933 6. B(C 6,C 0) 1.3999 -0.003057 -0.0045 1.3953 7. B(C 7,C 6) 1.4315 -0.001132 0.0036 1.4351 8. B(H 8,C 7) 1.0853 0.000318 0.0003 1.0856 9. B(C 9,C 7) 1.3806 -0.000310 -0.0012 1.3794 10. B(H 10,C 9) 1.0876 0.000018 0.0003 1.0879 11. B(C 11,C 9) 1.3931 0.000292 0.0016 1.3947 12. B(H 12,C 11) 1.0830 -0.000174 0.0001 1.0831 13. B(C 13,C 11) 1.4003 0.000345 -0.0014 1.3989 14. B(H 14,C 13) 1.0873 -0.000023 0.0003 1.0877 15. B(C 16,C 6) 1.4326 -0.000256 0.0003 1.4330 16. B(C 16,H 15) 1.0876 -0.000011 -0.0005 1.0870 17. B(C 16,C 13) 1.3744 0.000202 0.0016 1.3759 18. A(C 1,C 0,H 5) 112.78 -0.000245 2.19 114.97 19. A(C 1,C 0,C 6) 120.24 -0.002939 2.20 122.44 20. A(H 5,C 0,C 6) 111.65 -0.000749 2.92 114.57 21. A(C 0,C 1,H 2) 110.85 -0.001428 0.02 110.87 22. A(H 3,C 1,H 4) 106.26 0.001214 0.26 106.51 23. A(C 0,C 1,H 3) 112.09 -0.000692 -0.06 112.02 24. A(H 2,C 1,H 3) 106.37 0.000895 0.16 106.53 25. A(H 2,C 1,H 4) 107.38 0.001689 0.75 108.13 26. A(C 0,C 1,H 4) 113.49 -0.001356 -1.01 112.48 27. A(C 7,C 6,C 16) 113.49 -0.000184 0.11 113.61 28. A(C 0,C 6,C 7) 124.59 -0.000074 -0.61 123.98 29. A(C 0,C 6,C 16) 121.89 0.000253 0.50 122.39 30. A(H 8,C 7,C 9) 118.41 0.000134 -0.04 118.37 31. A(C 6,C 7,C 9) 122.67 0.000370 -0.11 122.56 32. A(C 6,C 7,H 8) 118.91 -0.000505 0.15 119.06 33. A(C 7,C 9,C 11) 122.11 0.000347 0.02 122.13 34. A(C 7,C 9,H 10) 118.44 -0.000425 -0.12 118.32 35. A(H 10,C 9,C 11) 119.45 0.000079 0.11 119.56 36. A(H 12,C 11,C 13) 121.53 0.000304 0.06 121.59 37. A(C 9,C 11,C 13) 116.83 -0.000796 0.01 116.84 38. A(C 9,C 11,H 12) 121.63 0.000492 -0.07 121.56 39. A(H 14,C 13,C 16) 118.60 -0.000253 -0.20 118.40 40. A(C 11,C 13,C 16) 121.70 0.000113 0.18 121.88 41. A(C 11,C 13,H 14) 119.69 0.000140 0.02 119.71 42. A(C 13,C 16,H 15) 119.04 0.000170 0.02 119.06 43. A(C 6,C 16,H 15) 117.79 -0.000321 0.22 118.01 44. A(C 6,C 16,C 13) 123.16 0.000151 -0.25 122.91 45. D(H 2,C 1,C 0,H 5) -52.66 -0.003252 5.33 -47.33 46. D(H 3,C 1,C 0,H 5) -171.35 -0.002971 5.14 -166.21 47. D(H 4,C 1,C 0,H 5) 68.27 -0.003065 5.58 73.85 48. D(H 3,C 1,C 0,C 6) 53.58 0.002036 -4.31 49.27 49. D(H 2,C 1,C 0,C 6) 172.27 0.001755 -4.12 168.15 50. D(H 4,C 1,C 0,C 6) -66.80 0.001942 -3.87 -70.67 51. D(C 7,C 6,C 0,C 1) -24.81 -0.003632 8.25 -16.56 52. D(C 16,C 6,C 0,C 1) 157.16 -0.003463 7.66 164.83 53. D(C 16,C 6,C 0,H 5) 21.64 0.001274 -1.39 20.24 54. D(C 7,C 6,C 0,H 5) -160.34 0.001105 -0.80 -161.14 55. D(C 9,C 7,C 6,C 16) 2.13 -0.000047 0.95 3.08 56. D(H 8,C 7,C 6,C 16) -178.32 -0.000030 0.71 -177.61 57. D(H 8,C 7,C 6,C 0) 3.50 0.000119 0.11 3.61 58. D(C 9,C 7,C 6,C 0) -176.04 0.000102 0.34 -175.70 59. D(H 10,C 9,C 7,C 6) 179.64 0.000007 -0.23 179.41 60. D(C 11,C 9,C 7,H 8) 179.50 0.000017 0.02 179.52 61. D(C 11,C 9,C 7,C 6) -0.95 0.000031 -0.22 -1.17 62. D(H 10,C 9,C 7,H 8) 0.09 -0.000007 0.01 0.10 63. D(C 13,C 11,C 9,H 10) 178.88 0.000003 -0.41 178.47 64. D(C 13,C 11,C 9,C 7) -0.52 -0.000018 -0.43 -0.95 65. D(H 12,C 11,C 9,H 10) -0.46 -0.000027 -0.04 -0.51 66. D(H 12,C 11,C 9,C 7) -179.87 -0.000048 -0.06 -179.92 67. D(C 16,C 13,C 11,H 12) 179.98 0.000050 -0.09 179.89 68. D(C 16,C 13,C 11,C 9) 0.63 0.000019 0.28 0.91 69. D(H 14,C 13,C 11,H 12) 0.50 0.000013 0.04 0.53 70. D(H 14,C 13,C 11,C 9) -178.85 -0.000017 0.41 -178.44 71. D(H 15,C 16,C 6,C 7) 178.97 0.000077 -0.84 178.13 72. D(H 15,C 16,C 6,C 0) -2.80 -0.000074 -0.28 -3.09 73. D(C 13,C 16,C 6,C 7) -2.02 0.000055 -1.10 -3.13 74. D(C 6,C 16,C 13,C 11) 0.72 -0.000045 0.55 1.28 75. D(C 13,C 16,C 6,C 0) 176.20 -0.000096 -0.55 175.66 76. D(H 15,C 16,C 13,H 14) -0.80 -0.000034 0.16 -0.63 77. D(H 15,C 16,C 13,C 11) 179.71 -0.000072 0.29 180.00 78. D(C 6,C 16,C 13,H 14) -179.79 -0.000007 0.43 -179.36 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.341967 0.341126 -0.460631 C 1.038102 0.848000 -0.182590 H 1.762496 0.029542 -0.190758 H 1.111661 1.319586 0.803461 H 1.365947 1.604176 -0.917353 H -0.412016 -0.338692 -1.314029 C -1.474657 1.132898 -0.268070 C -1.487320 2.339261 0.509099 H -0.556761 2.702788 0.933800 C -2.642019 3.053586 0.752324 H -2.573654 3.953997 1.358991 C -3.877941 2.663044 0.237355 H -4.778911 3.231380 0.433152 C -3.894762 1.515027 -0.561850 H -4.829161 1.182565 -1.008367 H -2.819060 -0.095205 -1.443932 C -2.753408 0.789939 -0.816342 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.646223 0.644635 -0.870466 1 C 6.0000 0 12.011 1.961729 1.602488 -0.345046 2 H 1.0000 0 1.008 3.330634 0.055825 -0.360479 3 H 1.0000 0 1.008 2.100735 2.493657 1.518321 4 H 1.0000 0 1.008 2.581266 3.031454 -1.733547 5 H 1.0000 0 1.008 -0.778597 -0.640035 -2.483155 6 C 6.0000 0 12.011 -2.786697 2.140867 -0.506578 7 C 6.0000 0 12.011 -2.810627 4.420563 0.962058 8 H 1.0000 0 1.008 -1.052126 5.107529 1.764626 9 C 6.0000 0 12.011 -4.992692 5.770442 1.421686 10 H 1.0000 0 1.008 -4.863502 7.471972 2.568120 11 C 6.0000 0 12.011 -7.328247 5.032424 0.448536 12 H 1.0000 0 1.008 -9.030834 6.106423 0.818539 13 C 6.0000 0 12.011 -7.360034 2.862986 -1.061742 14 H 1.0000 0 1.008 -9.125791 2.234725 -1.905538 15 H 1.0000 0 1.008 -5.327251 -0.179911 -2.728636 16 C 6.0000 0 12.011 -5.203187 1.492769 -1.542663 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.496268057527 0.00000000 0.00000000 H 2 1 0 1.093017228305 110.86852428 0.00000000 H 2 1 3 1.095491235146 112.02554992 241.13473667 H 2 1 3 1.104156567147 112.47010960 121.19352283 H 1 2 3 1.093319417260 114.50529607 312.71222849 C 1 2 3 1.395338629327 122.06331432 168.09149939 C 7 1 2 1.435082895576 123.97990647 343.54418700 H 8 7 1 1.085570016075 119.06516698 3.62068313 C 8 7 1 1.379401539988 122.56075167 184.31176175 H 10 8 7 1.087868810769 118.31655686 179.41028275 C 10 8 7 1.394711617417 122.11937721 358.83888796 H 12 10 8 1.083092318219 121.56469109 180.06850780 C 12 10 8 1.398912132854 116.83310586 359.05220600 H 14 12 10 1.087661988412 119.71674311 181.54493073 H 14 12 10 2.127921874317 148.40161456 0.90364316 C 16 14 12 1.087041400765 34.41541146 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.827536851660 0.00000000 0.00000000 H 2 1 0 2.065503221154 110.86852428 0.00000000 H 2 1 3 2.070178416537 112.02554992 241.13473667 H 2 1 3 2.086553520879 112.47010960 121.19352283 H 1 2 3 2.066074275519 114.50529607 312.71222849 C 1 2 3 2.636807873509 122.06331432 168.09149939 C 7 1 2 2.711913652112 123.97990647 343.54418700 H 8 7 1 2.051430029578 119.06516698 3.62068313 C 8 7 1 2.606691139286 122.56075167 184.31176175 H 10 8 7 2.055774121989 118.31655686 179.41028275 C 10 8 7 2.635622992716 122.11937721 358.83888796 H 12 10 8 2.046747859188 121.56469109 180.06850780 C 12 10 8 2.643560816514 116.83310586 359.05220600 H 14 12 10 2.055383284375 119.71674311 181.54493073 H 14 12 10 4.021189576839 148.40161456 0.90364316 C 16 14 12 2.054210543681 34.41541146 0.00000000 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.269e-06 Time for diagonalization ... 0.015 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.024 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18857 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 18857 Total number of batches ... 302 Average number of points per batch ... 62 Average number of grid points per atom ... 1109 Average number of shells per batch ... 82.10 (66.21%) Average number of basis functions per batch ... 201.03 (66.56%) Average number of large shells per batch ... 65.00 (79.17%) Average number of large basis fcns per batch ... 157.87 (78.53%) Maximum spatial batch extension ... 18.69, 16.66, 26.13 au Average spatial batch extension ... 0.38, 0.43, 0.47 au Time for grid setup = 0.073 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 6986 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 6986 Total number of batches ... 118 Average number of points per batch ... 59 Average number of grid points per atom ... 411 Average number of shells per batch ... 84.19 (67.89%) Average number of basis functions per batch ... 207.31 (68.65%) Average number of large shells per batch ... 67.06 (79.66%) Average number of large basis fcns per batch ... 163.81 (79.02%) Maximum spatial batch extension ... 13.08, 12.07, 13.82 au Average spatial batch extension ... 0.46, 0.48, 0.54 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8870 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8870 Total number of batches ... 143 Average number of points per batch ... 62 Average number of grid points per atom ... 522 Average number of shells per batch ... 84.00 (67.74%) Average number of basis functions per batch ... 207.37 (68.67%) Average number of large shells per batch ... 67.05 (79.82%) Average number of large basis fcns per batch ... 162.74 (78.48%) Maximum spatial batch extension ... 14.05, 13.27, 15.68 au Average spatial batch extension ... 0.45, 0.46, 0.49 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16465 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 16465 Total number of batches ... 265 Average number of points per batch ... 62 Average number of grid points per atom ... 969 Average number of shells per batch ... 81.49 (65.71%) Average number of basis functions per batch ... 199.43 (66.04%) Average number of large shells per batch ... 64.17 (78.75%) Average number of large basis fcns per batch ... 155.37 (77.91%) Maximum spatial batch extension ... 17.61, 16.74, 19.48 au Average spatial batch extension ... 0.39, 0.41, 0.42 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.273 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 531 GEPOL Volume ... 1003.8347 GEPOL Surface-area ... 565.4760 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -309.7238213831 0.000000000000 0.00229824 0.00005731 0.0079045 0.012043758 1 -309.7249583942 -0.001137011161 0.00403303 0.00009051 0.0070739 0.010881222 2 -309.7267916168 -0.001833222532 0.00770426 0.00016462 0.0056619 0.008705871 3 -309.7289147976 -0.002123180871 0.01274732 0.00026499 0.0033914 0.005230139 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -309.73011995 -0.0012051514 0.000112 0.000112 0.000841 0.000013 *** Restarting incremental Fock matrix formation *** 5 -309.73012027 -0.0000003170 0.000059 0.000231 0.000775 0.000011 6 -309.73012009 0.0000001769 0.000111 0.000148 0.000045 0.000002 7 -309.73012037 -0.0000002845 0.000009 0.000050 0.000111 0.000002 8 -309.73012037 0.0000000054 0.000013 0.000021 0.000024 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73236 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.2 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 73236 Total number of batches ... 1153 Average number of points per batch ... 63 Average number of grid points per atom ... 4308 Average number of shells per batch ... 76.39 (61.61%) Average number of basis functions per batch ... 185.72 (61.50%) Average number of large shells per batch ... 59.33 (77.67%) Average number of large basis fcns per batch ... 142.77 (76.87%) Maximum spatial batch extension ... 15.28, 17.40, 15.15 au Average spatial batch extension ... 0.26, 0.27, 0.27 au Final grid set up in 0.4 sec Final integration ... done ( 0.4 sec) Change in XC energy ... 0.000319500 Integrated number of electrons ... 57.999857357 Previous integrated no of electrons ... 58.003986619 Old exchange energy = -5.210682207 Eh New exchange energy = -5.210675758 Eh Exchange energy change after final integration = 0.000006449 Eh Total energy after final integration = -309.729794436 Eh Final COS-X integration done in = 2.979 sec Total Energy : -309.72979444 Eh -8428.17619 eV Last Energy change ... -1.7004e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.5511e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhide.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 24 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.729794436296 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 17 Basis set dimensions ... 302 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.001550866 -0.004466983 0.009214352 2 C : 0.004828187 0.002341606 -0.001230052 3 H : -0.002146054 -0.001177097 0.001805527 4 H : -0.001342978 -0.000230873 0.000325563 5 H : -0.003705169 -0.000628981 -0.001436945 6 H : -0.000090145 0.003182980 -0.003853498 7 C : -0.001418765 0.001262845 -0.003299796 8 C : -0.000701514 -0.000702537 -0.000211177 9 H : 0.000500912 0.000188459 0.000410912 10 C : 0.000939401 -0.000337388 -0.000397669 11 H : 0.000455050 0.000019918 0.000188338 12 C : -0.001307550 -0.000862904 -0.000787287 13 H : 0.000030798 -0.000010427 -0.000007366 14 C : -0.001092722 0.002244355 0.001928663 15 H : 0.000050917 -0.000186318 -0.000231852 16 H : 0.000184436 0.000361518 0.000053437 17 C : 0.002155582 -0.000905046 -0.000564155 Difference to translation invariance: : -0.0011087446 0.0000931262 0.0019069947 Norm of the cartesian gradient ... 0.0150469412 RMS gradient ... 0.0021069932 MAX gradient ... 0.0092143516 ------- TIMINGS ------- Total SCF gradient time ... 6.097 sec One electron gradient .... 0.065 sec ( 1.1%) Prescreening matrices .... 0.125 sec ( 2.0%) RI-J Coulomb gradient .... 0.565 sec ( 9.3%) COSX gradient .... 3.014 sec ( 49.4%) XC gradient .... 1.666 sec ( 27.3%) CPCM gradient .... 0.310 sec ( 5.1%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.2%) Potential .... 0.300 sec ( 4.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 17 Number of internal coordinates .... 78 Current Energy .... -309.729794436 Eh Current gradient norm .... 0.015046941 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.954500441 Lowest eigenvalues of augmented Hessian: -0.001591682 0.013603797 0.015929676 0.017829135 0.024319143 Length of the computed step .... 0.312424688 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.001592 iter: 1 x= -0.002148 g= 13.676178 f(x)= 0.007609 iter: 2 x= -0.002183 g= 12.178173 f(x)= 0.000428 iter: 3 x= -0.002183 g= 12.091181 f(x)= 0.000002 iter: 4 x= -0.002183 g= 12.090869 f(x)= 0.000000 iter: 5 x= -0.002183 g= 12.090869 f(x)= 0.000000 The output lambda is .... -0.002183 (5 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0339683110 Transforming coordinates: Iter 0: RMS(Cart)= 0.0491030524 RMS(Int)= 0.7119823896 Iter 1: RMS(Cart)= 0.0030479017 RMS(Int)= 0.0014843320 Iter 2: RMS(Cart)= 0.0001534398 RMS(Int)= 0.0000980428 Iter 3: RMS(Cart)= 0.0000103934 RMS(Int)= 0.0000067496 Iter 4: RMS(Cart)= 0.0000009826 RMS(Int)= 0.0000005292 Iter 5: RMS(Cart)= 0.0000000537 RMS(Int)= 0.0000000416 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0018055742 0.0000050000 NO RMS gradient 0.0011595358 0.0001000000 NO MAX gradient 0.0049906502 0.0003000000 NO RMS step 0.0339683110 0.0020000000 NO MAX step 0.1146092125 0.0040000000 NO ........................................................ Max(Bonds) 0.0128 Max(Angles) 2.89 Max(Dihed) 6.57 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4963 -0.002006 -0.0071 1.4892 2. B(H 2,C 1) 1.0930 -0.000541 -0.0002 1.0929 3. B(H 3,C 1) 1.0955 -0.000096 0.0002 1.0957 4. B(H 4,C 1) 1.1042 -0.000346 -0.0008 1.1034 5. B(H 5,C 0) 1.0933 0.001159 -0.0035 1.0898 6. B(C 6,C 0) 1.3953 -0.000458 -0.0128 1.3825 7. B(C 7,C 6) 1.4351 -0.001144 0.0060 1.4411 8. B(H 8,C 7) 1.0856 0.000676 -0.0007 1.0848 9. B(C 9,C 7) 1.3794 -0.000963 -0.0007 1.3787 10. B(H 10,C 9) 1.0879 0.000099 0.0001 1.0880 11. B(C 11,C 9) 1.3947 0.000809 0.0011 1.3958 12. B(H 12,C 11) 1.0831 -0.000110 0.0000 1.0831 13. B(C 13,C 11) 1.3989 -0.001069 0.0007 1.3997 14. B(H 14,C 13) 1.0877 0.000085 0.0002 1.0878 15. B(C 16,C 6) 1.4330 -0.001298 0.0037 1.4367 16. B(C 16,H 15) 1.0870 -0.000284 0.0002 1.0873 17. B(C 16,C 13) 1.3759 0.001857 -0.0014 1.3745 18. A(C 1,C 0,H 5) 114.51 -0.000132 1.80 116.31 19. A(C 1,C 0,C 6) 122.06 -0.001592 2.26 124.32 20. A(H 5,C 0,C 6) 114.11 -0.000149 2.89 117.00 21. A(C 0,C 1,H 2) 110.87 -0.001352 0.13 110.99 22. A(H 3,C 1,H 4) 106.51 0.002726 -0.19 106.33 23. A(C 0,C 1,H 3) 112.03 -0.000539 -0.08 111.95 24. A(H 2,C 1,H 3) 106.53 0.000983 0.12 106.66 25. A(H 2,C 1,H 4) 108.12 0.003763 0.22 108.34 26. A(C 0,C 1,H 4) 112.47 -0.004991 -0.18 112.29 27. A(C 7,C 6,C 16) 113.61 0.000445 -0.21 113.40 28. A(C 0,C 6,C 7) 123.98 -0.001945 0.04 124.02 29. A(C 0,C 6,C 16) 122.40 0.001497 0.17 122.57 30. A(H 8,C 7,C 9) 118.37 -0.000093 -0.03 118.34 31. A(C 6,C 7,C 9) 122.56 0.000252 -0.02 122.54 32. A(C 6,C 7,H 8) 119.07 -0.000159 0.05 119.12 33. A(C 7,C 9,C 11) 122.12 0.000186 0.10 122.22 34. A(C 7,C 9,H 10) 118.32 -0.000659 -0.08 118.24 35. A(H 10,C 9,C 11) 119.56 0.000475 -0.02 119.54 36. A(H 12,C 11,C 13) 121.59 0.000296 0.09 121.68 37. A(C 9,C 11,C 13) 116.83 -0.000554 -0.10 116.73 38. A(C 9,C 11,H 12) 121.56 0.000258 0.01 121.57 39. A(H 14,C 13,C 16) 118.40 -0.000428 -0.19 118.21 40. A(C 11,C 13,C 16) 121.88 0.000216 0.20 122.08 41. A(C 11,C 13,H 14) 119.72 0.000212 -0.01 119.71 42. A(C 13,C 16,H 15) 119.06 0.000438 -0.08 118.98 43. A(C 6,C 16,H 15) 118.01 0.000113 0.09 118.11 44. A(C 6,C 16,C 13) 122.91 -0.000554 -0.02 122.90 45. D(H 2,C 1,C 0,H 5) -47.29 -0.002387 5.96 -41.33 46. D(H 3,C 1,C 0,H 5) -166.15 -0.002365 5.76 -160.39 47. D(H 4,C 1,C 0,H 5) 73.91 -0.001984 6.19 80.09 48. D(H 3,C 1,C 0,C 6) 49.23 0.000826 -4.68 44.55 49. D(H 2,C 1,C 0,C 6) 168.09 0.000804 -4.48 163.61 50. D(H 4,C 1,C 0,C 6) -70.71 0.001207 -4.26 -74.97 51. D(C 7,C 6,C 0,C 1) -16.46 -0.001768 6.57 -9.89 52. D(C 16,C 6,C 0,C 1) 164.89 -0.001590 5.52 170.41 53. D(C 16,C 6,C 0,H 5) 20.14 0.001581 -4.46 15.69 54. D(C 7,C 6,C 0,H 5) -161.20 0.001404 -3.41 -164.61 55. D(C 9,C 7,C 6,C 16) 3.07 0.000093 0.57 3.64 56. D(H 8,C 7,C 6,C 16) -177.62 0.000028 0.61 -177.01 57. D(H 8,C 7,C 6,C 0) 3.62 0.000176 -0.42 3.20 58. D(C 9,C 7,C 6,C 0) -175.69 0.000240 -0.46 -176.15 59. D(H 10,C 9,C 7,C 6) 179.41 -0.000046 -0.05 179.36 60. D(C 11,C 9,C 7,H 8) 179.53 0.000190 -0.48 179.05 61. D(C 11,C 9,C 7,C 6) -1.16 0.000126 -0.44 -1.60 62. D(H 10,C 9,C 7,H 8) 0.10 0.000018 -0.09 0.01 63. D(C 13,C 11,C 9,H 10) 178.47 0.000009 -0.39 178.09 64. D(C 13,C 11,C 9,C 7) -0.95 -0.000158 0.01 -0.94 65. D(H 12,C 11,C 9,H 10) -0.51 0.000028 -0.09 -0.60 66. D(H 12,C 11,C 9,C 7) -179.93 -0.000139 0.31 -179.62 67. D(C 16,C 13,C 11,H 12) 179.88 -0.000028 -0.09 179.79 68. D(C 16,C 13,C 11,C 9) 0.90 -0.000008 0.21 1.11 69. D(H 14,C 13,C 11,H 12) 0.53 0.000052 -0.08 0.45 70. D(H 14,C 13,C 11,C 9) -178.46 0.000071 0.22 -178.23 71. D(H 15,C 16,C 6,C 7) 178.13 -0.000096 -0.50 177.63 72. D(H 15,C 16,C 6,C 0) -3.09 -0.000288 0.49 -2.60 73. D(C 13,C 16,C 6,C 7) -3.13 -0.000232 -0.36 -3.49 74. D(C 6,C 16,C 13,C 11) 1.26 0.000196 0.01 1.27 75. D(C 13,C 16,C 6,C 0) 175.65 -0.000424 0.63 176.29 76. D(H 15,C 16,C 13,H 14) -0.64 -0.000020 0.14 -0.50 77. D(H 15,C 16,C 13,C 11) 180.00 0.000055 0.15 180.14 78. D(C 6,C 16,C 13,H 14) -179.37 0.000122 -0.00 -179.37 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.335404 0.391468 -0.523720 C 1.040984 0.835797 -0.169160 H 1.734909 -0.008443 -0.160702 H 1.081645 1.285854 0.829005 H 1.428302 1.596443 -0.868366 H -0.399717 -0.344579 -1.324788 C -1.467798 1.152227 -0.299353 C -1.483119 2.365514 0.478155 H -0.550097 2.747804 0.878354 C -2.643841 3.059019 0.747743 H -2.575656 3.961856 1.351017 C -3.885495 2.650867 0.257827 H -4.790031 3.207110 0.471282 C -3.899664 1.504599 -0.545239 H -4.837110 1.159914 -0.976224 H -2.825064 -0.087301 -1.456683 C -2.756275 0.794872 -0.824889 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.633822 0.739768 -0.989688 1 C 6.0000 0 12.011 1.967175 1.579427 -0.319666 2 H 1.0000 0 1.008 3.278502 -0.015956 -0.303682 3 H 1.0000 0 1.008 2.044012 2.429912 1.566593 4 H 1.0000 0 1.008 2.699100 3.016840 -1.640974 5 H 1.0000 0 1.008 -0.755355 -0.651161 -2.503486 6 C 6.0000 0 12.011 -2.773736 2.177393 -0.565695 7 C 6.0000 0 12.011 -2.802689 4.470174 0.903581 8 H 1.0000 0 1.008 -1.039533 5.192597 1.659848 9 C 6.0000 0 12.011 -4.996136 5.780709 1.413029 10 H 1.0000 0 1.008 -4.867284 7.486822 2.553053 11 C 6.0000 0 12.011 -7.342521 5.009413 0.487222 12 H 1.0000 0 1.008 -9.051848 6.060560 0.890594 13 C 6.0000 0 12.011 -7.369296 2.843279 -1.030352 14 H 1.0000 0 1.008 -9.140813 2.191920 -1.844795 15 H 1.0000 0 1.008 -5.338597 -0.164975 -2.752732 16 C 6.0000 0 12.011 -5.208605 1.502091 -1.558814 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.489155925002 0.00000000 0.00000000 H 2 1 0 1.092860499371 110.99118138 0.00000000 H 2 1 3 1.095690831080 111.94770206 240.94301770 H 2 1 3 1.103397830601 112.28754697 121.42516570 H 1 2 3 1.089776045870 115.53676122 318.71434381 C 1 2 3 1.382537103037 123.65700016 163.56208322 C 7 1 2 1.441117524894 124.02359269 350.26460496 H 8 7 1 1.084820224263 119.11578671 3.22280715 C 8 7 1 1.378732458530 122.54250490 183.87277561 H 10 8 7 1.087981247535 118.23339091 179.36983562 C 10 8 7 1.395818469082 122.22057069 358.41518400 H 12 10 8 1.083123264064 121.57019121 180.37297818 C 12 10 8 1.399659708930 116.73473568 359.06574407 H 14 12 10 1.087823628043 119.70500969 181.75308179 H 14 12 10 2.125944535413 148.66079954 0.98239921 C 16 14 12 1.087255863619 34.44162020 0.22420660 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.814096868960 0.00000000 0.00000000 H 2 1 0 2.065207046392 110.99118138 0.00000000 H 2 1 3 2.070555598190 111.94770206 240.94301770 H 2 1 3 2.085119716598 112.28754697 121.42516570 H 1 2 3 2.059378274002 115.53676122 318.71434381 C 1 2 3 2.612616494725 123.65700016 163.56208322 C 7 1 2 2.723317448843 124.02359269 350.26460496 H 8 7 1 2.050013128397 119.11578671 3.22280715 C 8 7 1 2.605426758571 122.54250490 183.87277561 H 10 8 7 2.055986596682 118.23339091 179.36983562 C 10 8 7 2.637714639234 122.22057069 358.41518400 H 12 10 8 2.046806338359 121.57019121 180.37297818 C 12 10 8 2.644973530561 116.73473568 359.06574407 H 14 12 10 2.055688739010 119.70500969 181.75308179 H 14 12 10 4.017452947837 148.66079954 0.98239921 C 16 14 12 2.054615819740 34.44162020 0.22420660 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.517e-06 Time for diagonalization ... 0.015 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.024 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18847 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 18847 Total number of batches ... 304 Average number of points per batch ... 61 Average number of grid points per atom ... 1109 Average number of shells per batch ... 82.13 (66.23%) Average number of basis functions per batch ... 201.26 (66.64%) Average number of large shells per batch ... 64.95 (79.08%) Average number of large basis fcns per batch ... 157.72 (78.37%) Maximum spatial batch extension ... 18.74, 16.66, 26.27 au Average spatial batch extension ... 0.37, 0.41, 0.44 au Time for grid setup = 0.081 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 6983 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 6983 Total number of batches ... 118 Average number of points per batch ... 59 Average number of grid points per atom ... 411 Average number of shells per batch ... 84.56 (68.20%) Average number of basis functions per batch ... 208.44 (69.02%) Average number of large shells per batch ... 67.69 (80.04%) Average number of large basis fcns per batch ... 165.44 (79.37%) Maximum spatial batch extension ... 15.08, 11.91, 14.21 au Average spatial batch extension ... 0.51, 0.49, 0.52 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8865 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8865 Total number of batches ... 145 Average number of points per batch ... 61 Average number of grid points per atom ... 521 Average number of shells per batch ... 82.90 (66.85%) Average number of basis functions per batch ... 203.40 (67.35%) Average number of large shells per batch ... 65.70 (79.25%) Average number of large basis fcns per batch ... 159.40 (78.37%) Maximum spatial batch extension ... 16.05, 13.66, 18.18 au Average spatial batch extension ... 0.51, 0.52, 0.58 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16445 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 16445 Total number of batches ... 265 Average number of points per batch ... 62 Average number of grid points per atom ... 967 Average number of shells per batch ... 82.37 (66.43%) Average number of basis functions per batch ... 201.34 (66.67%) Average number of large shells per batch ... 64.89 (78.77%) Average number of large basis fcns per batch ... 157.17 (78.06%) Maximum spatial batch extension ... 18.98, 16.75, 24.90 au Average spatial batch extension ... 0.41, 0.44, 0.47 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.286 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 530 GEPOL Volume ... 1001.6433 GEPOL Surface-area ... 564.5140 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -309.7273554568 0.000000000000 0.00148550 0.00003961 0.0061720 0.009546078 1 -309.7280327736 -0.000677316813 0.00513076 0.00008718 0.0055380 0.008620952 2 -309.7291191387 -0.001086365097 0.00962970 0.00015252 0.0044348 0.006898675 3 -309.7303769960 -0.001257857377 0.01502152 0.00023637 0.0026632 0.004146911 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -309.73109273 -0.0007157332 0.000093 0.000093 0.001463 0.000020 *** Restarting incremental Fock matrix formation *** 5 -309.73109299 -0.0000002623 0.000043 0.000159 0.000741 0.000011 6 -309.73109289 0.0000001001 0.000069 0.000106 0.000139 0.000002 7 -309.73109309 -0.0000001987 0.000013 0.000081 0.000154 0.000002 8 -309.73109308 0.0000000086 0.000019 0.000044 0.000014 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73250 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 73250 Total number of batches ... 1154 Average number of points per batch ... 63 Average number of grid points per atom ... 4309 Average number of shells per batch ... 77.00 (62.10%) Average number of basis functions per batch ... 186.95 (61.90%) Average number of large shells per batch ... 59.77 (77.62%) Average number of large basis fcns per batch ... 143.71 (76.87%) Maximum spatial batch extension ... 15.34, 17.51, 15.25 au Average spatial batch extension ... 0.26, 0.26, 0.27 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... 0.000223370 Integrated number of electrons ... 57.999925346 Previous integrated no of electrons ... 58.003626168 Old exchange energy = -5.211435029 Eh New exchange energy = -5.211439594 Eh Exchange energy change after final integration = -0.000004565 Eh Total energy after final integration = -309.730874289 Eh Final COS-X integration done in = 2.990 sec Total Energy : -309.73087429 Eh -8428.20557 eV Last Energy change ... -1.1368e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.5511e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhide.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 25 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.730874288505 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 17 Basis set dimensions ... 302 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000746018 0.001086903 0.006257172 2 C : 0.003804084 0.000042307 -0.000419845 3 H : -0.002297582 -0.001205108 0.002014418 4 H : -0.001422400 -0.000295017 0.000015967 5 H : -0.004571393 -0.000426284 -0.001449522 6 H : 0.000821180 0.002843260 -0.002446674 7 C : 0.002259853 -0.003344163 -0.002353331 8 C : -0.000206285 0.001138469 -0.000042752 9 H : -0.000095147 0.000274579 0.000219943 10 C : 0.001066130 -0.000199453 0.000163544 11 H : 0.000480922 0.000041494 0.000108256 12 C : -0.001487583 -0.001189177 -0.001104200 13 H : 0.000013232 0.000114144 -0.000005627 14 C : -0.000547782 0.002197497 0.002082826 15 H : 0.000156441 -0.000262852 -0.000322583 16 H : -0.000029491 0.000363486 -0.000135338 17 C : 0.001495656 -0.000914733 -0.000522524 Difference to translation invariance: : -0.0013061834 0.0002653534 0.0020597306 Norm of the cartesian gradient ... 0.0122121299 RMS gradient ... 0.0017100402 MAX gradient ... 0.0062571718 ------- TIMINGS ------- Total SCF gradient time ... 6.122 sec One electron gradient .... 0.064 sec ( 1.1%) Prescreening matrices .... 0.126 sec ( 2.1%) RI-J Coulomb gradient .... 0.565 sec ( 9.2%) COSX gradient .... 3.023 sec ( 49.4%) XC gradient .... 1.694 sec ( 27.7%) CPCM gradient .... 0.309 sec ( 5.0%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.2%) Potential .... 0.300 sec ( 4.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 17 Number of internal coordinates .... 78 Current Energy .... -309.730874289 Eh Current gradient norm .... 0.012212130 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.960927295 Lowest eigenvalues of augmented Hessian: -0.001091742 0.008986997 0.016379454 0.017743082 0.024101447 Length of the computed step .... 0.288056020 The final length of the internal step .... 0.288056020 Converting the step to cartesian space: Initial RMS(Int)= 0.0326159216 Transforming coordinates: Iter 0: RMS(Cart)= 0.0395640783 RMS(Int)= 0.7118377117 Iter 1: RMS(Cart)= 0.0026696259 RMS(Int)= 0.0012666180 Iter 2: RMS(Cart)= 0.0001244187 RMS(Int)= 0.0001195702 Iter 3: RMS(Cart)= 0.0000146311 RMS(Int)= 0.0000074213 Iter 4: RMS(Cart)= 0.0000012395 RMS(Int)= 0.0000009194 Iter 5: RMS(Cart)= 0.0000001152 RMS(Int)= 0.0000000626 Iter 6: RMS(Cart)= 0.0000000108 RMS(Int)= 0.0000000071 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0010798522 0.0000050000 NO RMS gradient 0.0013322339 0.0001000000 NO MAX gradient 0.0060153133 0.0003000000 NO RMS step 0.0326159216 0.0020000000 NO MAX step 0.1034267547 0.0040000000 NO ........................................................ Max(Bonds) 0.0050 Max(Angles) 1.70 Max(Dihed) 5.93 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4892 -0.004545 -0.0050 1.4842 2. B(H 2,C 1) 1.0929 -0.000491 0.0003 1.0932 3. B(H 3,C 1) 1.0957 -0.000387 0.0010 1.0967 4. B(H 4,C 1) 1.1034 -0.000745 0.0005 1.1039 5. B(H 5,C 0) 1.0898 -0.000040 -0.0015 1.0883 6. B(C 6,C 0) 1.3825 -0.004848 -0.0010 1.3815 7. B(C 7,C 6) 1.4411 0.000504 0.0034 1.4446 8. B(H 8,C 7) 1.0848 0.000124 -0.0002 1.0847 9. B(C 9,C 7) 1.3787 -0.001034 0.0003 1.3790 10. B(H 10,C 9) 1.0880 0.000064 0.0000 1.0880 11. B(C 11,C 9) 1.3958 0.001038 -0.0000 1.3958 12. B(H 12,C 11) 1.0831 -0.000048 0.0001 1.0832 13. B(C 13,C 11) 1.3997 -0.001122 0.0014 1.4010 14. B(H 14,C 13) 1.0878 0.000047 0.0001 1.0879 15. B(C 16,C 6) 1.4367 -0.000959 0.0033 1.4399 16. B(C 16,H 15) 1.0873 -0.000152 0.0001 1.0874 17. B(C 16,C 13) 1.3745 0.001290 -0.0017 1.3728 18. A(C 1,C 0,H 5) 115.54 -0.000684 1.29 116.82 19. A(C 1,C 0,C 6) 123.66 -0.000470 1.46 125.11 20. A(H 5,C 0,C 6) 116.27 0.000410 1.70 117.97 21. A(C 0,C 1,H 2) 110.99 -0.001028 0.33 111.33 22. A(H 3,C 1,H 4) 106.33 0.002947 -0.71 105.62 23. A(C 0,C 1,H 3) 111.95 -0.000561 0.08 112.03 24. A(H 2,C 1,H 3) 106.66 0.000901 -0.05 106.61 25. A(H 2,C 1,H 4) 108.33 0.004393 -0.60 107.74 26. A(C 0,C 1,H 4) 112.29 -0.006015 0.81 113.10 27. A(C 7,C 6,C 16) 113.41 0.000204 -0.10 113.30 28. A(C 0,C 6,C 7) 124.02 -0.001417 0.11 124.14 29. A(C 0,C 6,C 16) 122.57 0.001214 -0.00 122.57 30. A(H 8,C 7,C 9) 118.34 -0.000307 0.05 118.39 31. A(C 6,C 7,C 9) 122.54 0.000149 -0.07 122.47 32. A(C 6,C 7,H 8) 119.12 0.000157 0.02 119.14 33. A(C 7,C 9,C 11) 122.22 0.000021 0.08 122.30 34. A(C 7,C 9,H 10) 118.23 -0.000611 0.03 118.26 35. A(H 10,C 9,C 11) 119.54 0.000590 -0.12 119.42 36. A(H 12,C 11,C 13) 121.68 0.000293 0.02 121.70 37. A(C 9,C 11,C 13) 116.73 -0.000395 -0.01 116.72 38. A(C 9,C 11,H 12) 121.57 0.000100 -0.02 121.55 39. A(H 14,C 13,C 16) 118.21 -0.000776 -0.01 118.19 40. A(C 11,C 13,C 16) 122.09 0.000583 0.06 122.15 41. A(C 11,C 13,H 14) 119.71 0.000192 -0.05 119.66 42. A(C 13,C 16,H 15) 118.98 0.000229 -0.07 118.91 43. A(C 6,C 16,H 15) 118.11 0.000351 0.05 118.16 44. A(C 6,C 16,C 13) 122.90 -0.000580 0.02 122.92 45. D(H 2,C 1,C 0,H 5) -41.29 -0.001744 5.89 -35.39 46. D(H 3,C 1,C 0,H 5) -160.34 -0.001820 5.68 -154.67 47. D(H 4,C 1,C 0,H 5) 80.14 -0.001032 5.93 86.07 48. D(H 3,C 1,C 0,C 6) 44.51 0.000018 -4.41 40.09 49. D(H 2,C 1,C 0,C 6) 163.56 0.000094 -4.20 159.37 50. D(H 4,C 1,C 0,C 6) -75.01 0.000805 -4.16 -79.18 51. D(C 7,C 6,C 0,C 1) -9.74 -0.000615 4.66 -5.08 52. D(C 16,C 6,C 0,C 1) 170.52 -0.000706 4.77 175.28 53. D(C 16,C 6,C 0,H 5) 15.53 0.001393 -5.43 10.10 54. D(C 7,C 6,C 0,H 5) -164.72 0.001484 -5.54 -170.26 55. D(C 9,C 7,C 6,C 16) 3.64 0.000275 -0.63 3.01 56. D(H 8,C 7,C 6,C 16) -177.01 0.000187 -0.36 -177.37 57. D(H 8,C 7,C 6,C 0) 3.22 0.000101 -0.15 3.08 58. D(C 9,C 7,C 6,C 0) -176.13 0.000189 -0.42 -176.55 59. D(H 10,C 9,C 7,C 6) 179.37 -0.000061 0.17 179.54 60. D(C 11,C 9,C 7,H 8) 179.06 0.000060 -0.06 179.00 61. D(C 11,C 9,C 7,C 6) -1.58 -0.000024 0.21 -1.38 62. D(H 10,C 9,C 7,H 8) 0.01 0.000024 -0.10 -0.08 63. D(C 13,C 11,C 9,H 10) 178.10 -0.000094 0.15 178.25 64. D(C 13,C 11,C 9,C 7) -0.93 -0.000120 0.12 -0.82 65. D(H 12,C 11,C 9,H 10) -0.59 -0.000008 0.11 -0.48 66. D(H 12,C 11,C 9,C 7) -179.63 -0.000034 0.08 -179.55 67. D(C 16,C 13,C 11,H 12) 179.79 -0.000066 -0.01 179.78 68. D(C 16,C 13,C 11,C 9) 1.10 0.000023 -0.05 1.05 69. D(H 14,C 13,C 11,H 12) 0.44 0.000060 -0.18 0.26 70. D(H 14,C 13,C 11,C 9) -178.25 0.000149 -0.22 -178.47 71. D(H 15,C 16,C 6,C 7) 177.62 -0.000264 0.52 178.14 72. D(H 15,C 16,C 6,C 0) -2.60 -0.000186 0.33 -2.28 73. D(C 13,C 16,C 6,C 7) -3.49 -0.000351 0.69 -2.79 74. D(C 6,C 16,C 13,C 11) 1.26 0.000228 -0.35 0.91 75. D(C 13,C 16,C 6,C 0) 176.28 -0.000273 0.50 176.79 76. D(H 15,C 16,C 13,H 14) -0.51 0.000023 0.00 -0.50 77. D(H 15,C 16,C 13,C 11) -179.86 0.000142 -0.17 -180.03 78. D(C 6,C 16,C 13,H 14) -179.38 0.000110 -0.18 -179.56 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 13 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.325100 0.433683 -0.578899 C 1.045986 0.826208 -0.167981 H 1.714647 -0.038128 -0.137613 H 1.063574 1.271541 0.834082 H 1.499613 1.578908 -0.836013 H -0.398730 -0.364394 -1.315114 C -1.462841 1.176268 -0.328522 C -1.483573 2.386089 0.460658 H -0.550444 2.778198 0.850567 C -2.650010 3.063726 0.746935 H -2.586811 3.964438 1.353981 C -3.892964 2.643698 0.270648 H -4.800767 3.189468 0.497205 C -3.904321 1.498360 -0.536101 H -4.844171 1.143194 -0.953431 H -2.828671 -0.080487 -1.463606 C -2.758847 0.802249 -0.832534 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.614351 0.819542 -1.093961 1 C 6.0000 0 12.011 1.976627 1.561307 -0.317438 2 H 1.0000 0 1.008 3.240213 -0.072052 -0.260051 3 H 1.0000 0 1.008 2.009864 2.402864 1.576187 4 H 1.0000 0 1.008 2.833857 2.983703 -1.579836 5 H 1.0000 0 1.008 -0.753490 -0.688605 -2.485206 6 C 6.0000 0 12.011 -2.764370 2.222824 -0.620816 7 C 6.0000 0 12.011 -2.803547 4.509055 0.870517 8 H 1.0000 0 1.008 -1.040188 5.250034 1.607339 9 C 6.0000 0 12.011 -5.007793 5.789603 1.411503 10 H 1.0000 0 1.008 -4.888364 7.491703 2.558653 11 C 6.0000 0 12.011 -7.356635 4.995865 0.511450 12 H 1.0000 0 1.008 -9.072135 6.027221 0.939581 13 C 6.0000 0 12.011 -7.378098 2.831490 -1.013085 14 H 1.0000 0 1.008 -9.154156 2.160324 -1.801723 15 H 1.0000 0 1.008 -5.345414 -0.152098 -2.765815 16 C 6.0000 0 12.011 -5.213464 1.516031 -1.573262 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.484185636390 0.00000000 0.00000000 H 2 1 0 1.093209249063 111.32321059 0.00000000 H 2 1 3 1.096704940642 112.03541856 240.72232564 H 2 1 3 1.103902730536 113.10398472 121.46574362 H 1 2 3 1.088283616235 116.34300069 324.66105100 C 1 2 3 1.381512216143 124.64261951 159.30943320 C 7 1 2 1.444611497265 124.12360545 354.90092336 H 8 7 1 1.084669823866 119.12900859 3.05869669 C 8 7 1 1.379028806730 122.48426486 183.42944489 H 10 8 7 1.088017088413 118.26080990 179.55781276 C 10 8 7 1.395782302499 122.31113387 358.63944953 H 12 10 8 1.083189881755 121.55551354 180.44846232 C 12 10 8 1.400989838087 116.72632071 359.19475478 H 14 12 10 1.087944618563 119.65504386 181.51563301 H 14 12 10 2.123686305886 148.77869753 1.08450122 C 16 14 12 1.087359277834 34.46321272 359.92180312 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.804704384677 0.00000000 0.00000000 H 2 1 0 2.065866087798 111.32321059 0.00000000 H 2 1 3 2.072471987532 112.03541856 240.72232564 H 2 1 3 2.086073839202 113.10398472 121.46574362 H 1 2 3 2.056557990717 116.34300069 324.66105100 C 1 2 3 2.610679739177 124.64261951 159.30943320 C 7 1 2 2.729920099744 124.12360545 354.90092336 H 8 7 1 2.049728912836 119.12900859 3.05869669 C 8 7 1 2.605986775508 122.48426486 183.42944489 H 10 8 7 2.056054326126 118.26080990 179.55781276 C 10 8 7 2.637646294296 122.31113387 358.63944953 H 12 10 8 2.046932227551 121.55551354 180.44846232 C 12 10 8 2.647487110391 116.72632071 359.19475478 H 14 12 10 2.055917377957 119.65504386 181.51563301 H 14 12 10 4.013185512483 148.77869753 1.08450122 C 16 14 12 2.054811244284 34.46321272 359.92180312 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.432e-06 Time for diagonalization ... 0.015 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.024 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18858 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 18858 Total number of batches ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 1109 Average number of shells per batch ... 81.72 (65.91%) Average number of basis functions per batch ... 200.33 (66.33%) Average number of large shells per batch ... 64.62 (79.08%) Average number of large basis fcns per batch ... 156.33 (78.04%) Maximum spatial batch extension ... 18.79, 16.66, 23.21 au Average spatial batch extension ... 0.39, 0.37, 0.39 au Time for grid setup = 0.074 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 6989 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 6989 Total number of batches ... 118 Average number of points per batch ... 59 Average number of grid points per atom ... 411 Average number of shells per batch ... 84.31 (67.99%) Average number of basis functions per batch ... 207.69 (68.77%) Average number of large shells per batch ... 67.50 (80.06%) Average number of large basis fcns per batch ... 165.00 (79.45%) Maximum spatial batch extension ... 15.08, 11.96, 16.47 au Average spatial batch extension ... 0.52, 0.51, 0.55 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8871 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8871 Total number of batches ... 145 Average number of points per batch ... 61 Average number of grid points per atom ... 522 Average number of shells per batch ... 82.40 (66.45%) Average number of basis functions per batch ... 201.90 (66.85%) Average number of large shells per batch ... 65.45 (79.43%) Average number of large basis fcns per batch ... 158.15 (78.33%) Maximum spatial batch extension ... 16.05, 13.16, 18.35 au Average spatial batch extension ... 0.53, 0.54, 0.60 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16457 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 16457 Total number of batches ... 264 Average number of points per batch ... 62 Average number of grid points per atom ... 968 Average number of shells per batch ... 82.00 (66.13%) Average number of basis functions per batch ... 199.71 (66.13%) Average number of large shells per batch ... 64.71 (78.91%) Average number of large basis fcns per batch ... 156.71 (78.47%) Maximum spatial batch extension ... 18.98, 16.73, 25.01 au Average spatial batch extension ... 0.40, 0.43, 0.46 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.287 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 533 GEPOL Volume ... 1003.2462 GEPOL Surface-area ... 565.5100 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -309.7290846576 0.000000000000 0.00184280 0.00003786 0.0046639 0.008090644 1 -309.7295539099 -0.000469252345 0.00368521 0.00006281 0.0041915 0.007308571 2 -309.7303165682 -0.000762658288 0.00655346 0.00010522 0.0033539 0.005848411 3 -309.7311929294 -0.000876361218 0.01022888 0.00016298 0.0020117 0.003509687 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -309.73168965 -0.0004967192 0.000043 0.000043 0.000702 0.000009 *** Restarting incremental Fock matrix formation *** 5 -309.73168975 -0.0000001064 0.000035 0.000155 0.000280 0.000005 6 -309.73168969 0.0000000615 0.000065 0.000104 0.000063 0.000001 7 -309.73168979 -0.0000000980 0.000005 0.000017 0.000015 0.000000 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73273 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.2 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 73273 Total number of batches ... 1154 Average number of points per batch ... 63 Average number of grid points per atom ... 4310 Average number of shells per batch ... 76.99 (62.09%) Average number of basis functions per batch ... 186.89 (61.88%) Average number of large shells per batch ... 59.82 (77.70%) Average number of large basis fcns per batch ... 144.14 (77.12%) Maximum spatial batch extension ... 15.16, 17.61, 15.36 au Average spatial batch extension ... 0.25, 0.26, 0.26 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... 0.000059492 Integrated number of electrons ... 57.999948904 Previous integrated no of electrons ... 58.002423656 Old exchange energy = -5.211273189 Eh New exchange energy = -5.211287920 Eh Exchange energy change after final integration = -0.000014732 Eh Total energy after final integration = -309.731645028 Eh Final COS-X integration done in = 2.967 sec Total Energy : -309.73164503 Eh -8428.22654 eV Last Energy change ... 3.1485e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.5511e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhide.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 23 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.731645027982 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 17 Basis set dimensions ... 302 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.002231465 0.002012542 0.003781223 2 C : 0.001075798 -0.002296555 -0.000589629 3 H : -0.001747451 -0.000766265 0.001818261 4 H : -0.001083891 0.000137979 -0.000179749 5 H : -0.003564746 0.000026822 -0.000981999 6 H : 0.001120903 0.001611846 -0.001366810 7 C : 0.001438213 -0.002609485 -0.001806571 8 C : 0.000024118 0.001861469 0.000938423 9 H : -0.000282798 0.000269546 0.000196554 10 C : 0.000559853 0.000086814 0.000268887 11 H : 0.000292176 0.000075252 0.000016213 12 C : -0.001179732 -0.000878387 -0.000666138 13 H : -0.000032699 0.000179761 0.000036679 14 C : 0.000226559 0.001262077 0.001344112 15 H : 0.000123813 -0.000228642 -0.000361600 16 H : -0.000244434 0.000293731 -0.000135916 17 C : -0.000251366 -0.000706937 -0.000297583 Difference to translation invariance: : -0.0012942196 0.0003315670 0.0020143599 Norm of the cartesian gradient ... 0.0090523650 RMS gradient ... 0.0012675846 MAX gradient ... 0.0037812234 ------- TIMINGS ------- Total SCF gradient time ... 6.120 sec One electron gradient .... 0.064 sec ( 1.0%) Prescreening matrices .... 0.125 sec ( 2.0%) RI-J Coulomb gradient .... 0.565 sec ( 9.2%) COSX gradient .... 3.017 sec ( 49.3%) XC gradient .... 1.693 sec ( 27.7%) CPCM gradient .... 0.311 sec ( 5.1%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.2%) Potential .... 0.301 sec ( 4.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 17 Number of internal coordinates .... 78 Current Energy .... -309.731645028 Eh Current gradient norm .... 0.009052365 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.978024178 Lowest eigenvalues of augmented Hessian: -0.000576751 0.006902262 0.016434192 0.018043895 0.023831645 Length of the computed step .... 0.213176225 The final length of the internal step .... 0.213176225 Converting the step to cartesian space: Initial RMS(Int)= 0.0241374544 Transforming coordinates: Iter 0: RMS(Cart)= 0.0225973197 RMS(Int)= 0.0242569293 Iter 1: RMS(Cart)= 0.0011980117 RMS(Int)= 0.0005895941 Iter 2: RMS(Cart)= 0.0000480814 RMS(Int)= 0.0000419492 Iter 3: RMS(Cart)= 0.0000043652 RMS(Int)= 0.0000020713 Iter 4: RMS(Cart)= 0.0000002710 RMS(Int)= 0.0000001880 Iter 5: RMS(Cart)= 0.0000000199 RMS(Int)= 0.0000000094 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0007707395 0.0000050000 NO RMS gradient 0.0010705066 0.0001000000 NO MAX gradient 0.0055904125 0.0003000000 NO RMS step 0.0241374544 0.0020000000 NO MAX step 0.0848884910 0.0040000000 NO ........................................................ Max(Bonds) 0.0018 Max(Angles) 1.32 Max(Dihed) 4.86 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4842 -0.005590 0.0015 1.4857 2. B(H 2,C 1) 1.0932 -0.000395 0.0008 1.0940 3. B(H 3,C 1) 1.0967 -0.000354 0.0011 1.0978 4. B(H 4,C 1) 1.1039 -0.000628 0.0007 1.1047 5. B(H 5,C 0) 1.0883 -0.000215 -0.0005 1.0878 6. B(C 6,C 0) 1.3815 -0.001880 -0.0008 1.3807 7. B(C 7,C 6) 1.4446 0.001930 0.0000 1.4446 8. B(H 8,C 7) 1.0847 -0.000048 0.0000 1.0847 9. B(C 9,C 7) 1.3790 -0.000483 0.0004 1.3794 10. B(H 10,C 9) 1.0880 0.000026 0.0000 1.0880 11. B(C 11,C 9) 1.3958 0.000796 -0.0008 1.3950 12. B(H 12,C 11) 1.0832 0.000031 -0.0000 1.0831 13. B(C 13,C 11) 1.4010 -0.000576 0.0014 1.4024 14. B(H 14,C 13) 1.0879 0.000078 -0.0001 1.0879 15. B(C 16,C 6) 1.4400 0.000273 0.0018 1.4418 16. B(C 16,H 15) 1.0874 -0.000081 0.0001 1.0875 17. B(C 16,C 13) 1.3728 0.000317 -0.0012 1.3716 18. A(C 1,C 0,H 5) 116.34 -0.001077 0.61 116.95 19. A(C 1,C 0,C 6) 124.64 0.000140 0.57 125.22 20. A(H 5,C 0,C 6) 117.46 0.000766 0.43 117.89 21. A(C 0,C 1,H 2) 111.32 -0.000297 0.31 111.63 22. A(H 3,C 1,H 4) 105.63 0.001951 -0.80 104.83 23. A(C 0,C 1,H 3) 112.04 -0.000462 0.14 112.18 24. A(H 2,C 1,H 3) 106.61 0.000556 -0.12 106.49 25. A(H 2,C 1,H 4) 107.73 0.003410 -1.02 106.71 26. A(C 0,C 1,H 4) 113.10 -0.004651 1.32 114.43 27. A(C 7,C 6,C 16) 113.32 -0.000240 -0.04 113.28 28. A(C 0,C 6,C 7) 124.12 -0.000693 0.22 124.34 29. A(C 0,C 6,C 16) 122.56 0.000932 -0.18 122.38 30. A(H 8,C 7,C 9) 118.39 -0.000307 0.09 118.47 31. A(C 6,C 7,C 9) 122.48 -0.000007 -0.02 122.46 32. A(C 6,C 7,H 8) 119.13 0.000314 -0.06 119.07 33. A(C 7,C 9,C 11) 122.31 0.000017 0.07 122.38 34. A(C 7,C 9,H 10) 118.26 -0.000408 0.08 118.34 35. A(H 10,C 9,C 11) 119.42 0.000391 -0.15 119.27 36. A(H 12,C 11,C 13) 121.71 0.000218 -0.02 121.68 37. A(C 9,C 11,C 13) 116.73 -0.000159 0.01 116.74 38. A(C 9,C 11,H 12) 121.56 -0.000061 0.01 121.57 39. A(H 14,C 13,C 16) 118.19 -0.000825 0.14 118.34 40. A(C 11,C 13,C 16) 122.15 0.000726 -0.07 122.08 41. A(C 11,C 13,H 14) 119.66 0.000099 -0.07 119.59 42. A(C 13,C 16,H 15) 118.91 -0.000091 -0.02 118.89 43. A(C 6,C 16,H 15) 118.15 0.000436 -0.07 118.08 44. A(C 6,C 16,C 13) 122.94 -0.000346 0.10 123.03 45. D(H 2,C 1,C 0,H 5) -35.34 -0.001137 4.31 -31.03 46. D(H 3,C 1,C 0,H 5) -154.62 -0.001331 4.15 -150.47 47. D(H 4,C 1,C 0,H 5) 86.13 -0.000256 4.14 90.27 48. D(H 3,C 1,C 0,C 6) 40.03 -0.000640 -2.98 37.05 49. D(H 2,C 1,C 0,C 6) 159.31 -0.000447 -2.82 156.49 50. D(H 4,C 1,C 0,C 6) -79.22 0.000434 -2.99 -82.21 51. D(C 7,C 6,C 0,C 1) -5.10 -0.000180 3.22 -1.88 52. D(C 16,C 6,C 0,C 1) 175.32 -0.000054 2.53 177.85 53. D(C 16,C 6,C 0,H 5) 10.12 0.000890 -4.86 5.26 54. D(C 7,C 6,C 0,H 5) -170.30 0.000764 -4.17 -174.48 55. D(C 9,C 7,C 6,C 16) 3.04 0.000141 -0.56 2.48 56. D(H 8,C 7,C 6,C 16) -177.33 0.000097 -0.32 -177.65 57. D(H 8,C 7,C 6,C 0) 3.06 0.000208 -1.04 2.02 58. D(C 9,C 7,C 6,C 0) -176.57 0.000252 -1.28 -177.85 59. D(H 10,C 9,C 7,C 6) 179.56 0.000008 0.01 179.57 60. D(C 11,C 9,C 7,H 8) 179.01 0.000061 -0.16 178.85 61. D(C 11,C 9,C 7,C 6) -1.36 0.000019 0.08 -1.28 62. D(H 10,C 9,C 7,H 8) -0.07 0.000049 -0.23 -0.30 63. D(C 13,C 11,C 9,H 10) 178.27 -0.000111 0.42 178.69 64. D(C 13,C 11,C 9,C 7) -0.81 -0.000116 0.35 -0.45 65. D(H 12,C 11,C 9,H 10) -0.48 -0.000018 0.18 -0.30 66. D(H 12,C 11,C 9,C 7) -179.55 -0.000022 0.11 -179.44 67. D(C 16,C 13,C 11,H 12) 179.79 -0.000042 -0.00 179.78 68. D(C 16,C 13,C 11,C 9) 1.04 0.000055 -0.24 0.80 69. D(H 14,C 13,C 11,H 12) 0.26 0.000044 -0.19 0.07 70. D(H 14,C 13,C 11,C 9) -178.48 0.000141 -0.43 -178.92 71. D(H 15,C 16,C 6,C 7) 178.11 -0.000145 0.46 178.58 72. D(H 15,C 16,C 6,C 0) -2.27 -0.000261 1.17 -1.10 73. D(C 13,C 16,C 6,C 7) -2.82 -0.000201 0.66 -2.15 74. D(C 6,C 16,C 13,C 11) 0.89 0.000125 -0.30 0.59 75. D(C 13,C 16,C 6,C 0) 176.80 -0.000317 1.37 178.17 76. D(H 15,C 16,C 13,H 14) -0.51 -0.000006 0.09 -0.43 77. D(H 15,C 16,C 13,C 11) 179.95 0.000074 -0.10 179.85 78. D(C 6,C 16,C 13,H 14) -179.58 0.000045 -0.12 -179.69 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 14 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.321106 0.460166 -0.613825 C 1.050855 0.824193 -0.175116 H 1.707034 -0.050294 -0.136138 H 1.061021 1.266470 0.829641 H 1.553048 1.569586 -0.817334 H -0.410317 -0.378977 -1.300243 C -1.461728 1.187106 -0.336437 C -1.486461 2.392950 0.458731 H -0.553572 2.787497 0.846867 C -2.655812 3.065102 0.748040 H -2.597641 3.963343 1.359243 C -3.897353 2.643450 0.271692 H -4.806399 3.186446 0.499703 C -3.907385 1.495740 -0.534095 H -4.848282 1.136251 -0.945124 H -2.828671 -0.080537 -1.459801 C -2.760662 0.804530 -0.831544 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.606802 0.869587 -1.159961 1 C 6.0000 0 12.011 1.985828 1.557499 -0.330922 2 H 1.0000 0 1.008 3.225828 -0.095042 -0.257264 3 H 1.0000 0 1.008 2.005039 2.393281 1.567794 4 H 1.0000 0 1.008 2.934834 2.966088 -1.544538 5 H 1.0000 0 1.008 -0.775386 -0.716162 -2.457103 6 C 6.0000 0 12.011 -2.762265 2.243305 -0.635773 7 C 6.0000 0 12.011 -2.809004 4.522020 0.866876 8 H 1.0000 0 1.008 -1.046099 5.267605 1.600346 9 C 6.0000 0 12.011 -5.018758 5.792204 1.413592 10 H 1.0000 0 1.008 -4.908831 7.489634 2.568598 11 C 6.0000 0 12.011 -7.364930 4.995396 0.513424 12 H 1.0000 0 1.008 -9.082777 6.021510 0.944302 13 C 6.0000 0 12.011 -7.383887 2.826538 -1.009294 14 H 1.0000 0 1.008 -9.161926 2.147203 -1.786026 15 H 1.0000 0 1.008 -5.345414 -0.152194 -2.758624 16 C 6.0000 0 12.011 -5.216895 1.520342 -1.571391 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.485683912664 0.00000000 0.00000000 H 2 1 0 1.093992119827 111.62626273 0.00000000 H 2 1 3 1.097838225994 112.17992592 240.56784164 H 2 1 3 1.104650265125 114.42354500 121.30600018 H 1 2 3 1.087790385746 116.81325230 329.00748993 C 1 2 3 1.380726213029 125.06751527 156.44167776 C 7 1 2 1.444632681368 124.34608024 358.10286360 H 8 7 1 1.084711433220 119.06776317 2.03634470 C 8 7 1 1.379446041274 122.45758256 182.16736711 H 10 8 7 1.088021192820 118.34408037 179.56988804 C 10 8 7 1.395034653147 122.38022561 358.71964765 H 12 10 8 1.083142240838 121.56865988 180.55905708 C 12 10 8 1.402367231665 116.73932383 359.54378155 H 14 12 10 1.087872071537 119.58592750 181.08545297 H 14 12 10 2.122546024899 148.73103999 0.92333979 C 16 14 12 1.087509066809 34.45578083 359.76431819 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.807535716507 0.00000000 0.00000000 H 2 1 0 2.067345499140 111.62626273 0.00000000 H 2 1 3 2.074613586478 112.17992592 240.56784164 H 2 1 3 2.087486474849 114.42354500 121.30600018 H 1 2 3 2.055625920172 116.81325230 329.00748993 C 1 2 3 2.609194408551 125.06751527 156.44167776 C 7 1 2 2.729960131899 124.34608024 358.10286360 H 8 7 1 2.049807543119 119.06776317 2.03634470 C 8 7 1 2.606775234529 122.45758256 182.16736711 H 10 8 7 2.056062082332 118.34408037 179.56988804 C 10 8 7 2.636233441777 122.38022561 358.71964765 H 12 10 8 2.046842199266 121.56865988 180.55905708 C 12 10 8 2.650090007032 116.73932383 359.54378155 H 14 12 10 2.055780283946 119.58592750 181.08545297 H 14 12 10 4.011030693703 148.73103999 0.92333979 C 16 14 12 2.055094304425 34.45578083 359.76431819 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.352e-06 Time for diagonalization ... 0.015 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.024 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18863 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 18863 Total number of batches ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 1110 Average number of shells per batch ... 81.25 (65.52%) Average number of basis functions per batch ... 199.15 (65.94%) Average number of large shells per batch ... 64.58 (79.48%) Average number of large basis fcns per batch ... 156.48 (78.57%) Maximum spatial batch extension ... 18.81, 15.98, 23.26 au Average spatial batch extension ... 0.38, 0.36, 0.39 au Time for grid setup = 0.074 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 6998 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 6998 Total number of batches ... 118 Average number of points per batch ... 59 Average number of grid points per atom ... 412 Average number of shells per batch ... 83.56 (67.39%) Average number of basis functions per batch ... 206.56 (68.40%) Average number of large shells per batch ... 67.25 (80.48%) Average number of large basis fcns per batch ... 164.50 (79.64%) Maximum spatial batch extension ... 15.09, 11.70, 14.37 au Average spatial batch extension ... 0.48, 0.46, 0.51 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8885 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8885 Total number of batches ... 145 Average number of points per batch ... 61 Average number of grid points per atom ... 523 Average number of shells per batch ... 82.00 (66.13%) Average number of basis functions per batch ... 201.00 (66.56%) Average number of large shells per batch ... 64.75 (78.96%) Average number of large basis fcns per batch ... 156.85 (78.03%) Maximum spatial batch extension ... 16.06, 12.89, 18.45 au Average spatial batch extension ... 0.49, 0.43, 0.52 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16471 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 16471 Total number of batches ... 265 Average number of points per batch ... 62 Average number of grid points per atom ... 969 Average number of shells per batch ... 81.63 (65.83%) Average number of basis functions per batch ... 198.71 (65.80%) Average number of large shells per batch ... 64.46 (78.96%) Average number of large basis fcns per batch ... 156.23 (78.62%) Maximum spatial batch extension ... 17.74, 16.71, 21.25 au Average spatial batch extension ... 0.40, 0.38, 0.41 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.274 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 530 GEPOL Volume ... 1003.3839 GEPOL Surface-area ... 565.4998 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -309.7308596167 0.000000000000 0.00344470 0.00005397 0.0026733 0.005212909 1 -309.7310412631 -0.000181646470 0.00494466 0.00007761 0.0024179 0.004707309 2 -309.7313359946 -0.000294731485 0.00788545 0.00012243 0.0019281 0.003768417 3 -309.7316742103 -0.000338215616 0.01135409 0.00017740 0.0011538 0.002259819 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -309.73186552 -0.0001913079 0.000047 0.000047 0.000169 0.000002 *** Restarting incremental Fock matrix formation *** 5 -309.73186565 -0.0000001328 0.000014 0.000051 0.000110 0.000002 6 -309.73186565 0.0000000060 0.000025 0.000036 0.000018 0.000000 7 -309.73186566 -0.0000000159 0.000005 0.000018 0.000009 0.000000 8 -309.73186565 0.0000000070 0.000007 0.000012 0.000003 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73303 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 73303 Total number of batches ... 1154 Average number of points per batch ... 63 Average number of grid points per atom ... 4312 Average number of shells per batch ... 77.03 (62.12%) Average number of basis functions per batch ... 186.96 (61.91%) Average number of large shells per batch ... 59.87 (77.73%) Average number of large basis fcns per batch ... 143.92 (76.98%) Maximum spatial batch extension ... 15.18, 17.67, 15.41 au Average spatial batch extension ... 0.26, 0.25, 0.26 au Final grid set up in 0.4 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000106069 Integrated number of electrons ... 57.999916282 Previous integrated no of electrons ... 58.000875035 Old exchange energy = -5.211032403 Eh New exchange energy = -5.211051956 Eh Exchange energy change after final integration = -0.000019553 Eh Total energy after final integration = -309.731991283 Eh Final COS-X integration done in = 2.997 sec Total Energy : -309.73199128 Eh -8428.23597 eV Last Energy change ... -7.0370e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.9960e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhide.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 24 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.731991283134 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 17 Basis set dimensions ... 302 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.001022574 0.002214507 0.001766662 2 C : -0.000253882 -0.002758182 -0.001099041 3 H : -0.000732262 -0.000267676 0.001412989 4 H : -0.000523546 0.000766908 -0.000230146 5 H : -0.001354393 0.000195293 0.000091165 6 H : 0.000716467 0.000651044 -0.000650797 7 C : 0.001626553 -0.002828732 0.000043892 8 C : -0.000020761 0.001696618 0.000854744 9 H : -0.000252775 0.000153064 0.000111424 10 C : 0.000042994 -0.000020834 0.000170189 11 H : 0.000014290 0.000041187 0.000035440 12 C : -0.000643005 -0.000060410 -0.000119399 13 H : -0.000015075 0.000170154 -0.000006449 14 C : 0.000566031 0.000166753 0.000286613 15 H : 0.000048924 -0.000123721 -0.000211026 16 H : -0.000285013 0.000170385 -0.000105557 17 C : -0.001133643 0.000071844 -0.000395493 Difference to translation invariance: : -0.0011765217 0.0002382031 0.0019552111 Norm of the cartesian gradient ... 0.0064518339 RMS gradient ... 0.0009034375 MAX gradient ... 0.0028287321 ------- TIMINGS ------- Total SCF gradient time ... 6.110 sec One electron gradient .... 0.065 sec ( 1.1%) Prescreening matrices .... 0.125 sec ( 2.0%) RI-J Coulomb gradient .... 0.567 sec ( 9.3%) COSX gradient .... 3.028 sec ( 49.6%) XC gradient .... 1.692 sec ( 27.7%) CPCM gradient .... 0.308 sec ( 5.0%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.2%) Potential .... 0.299 sec ( 4.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 17 Number of internal coordinates .... 78 Current Energy .... -309.731991283 Eh Current gradient norm .... 0.006451834 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.996533491 Lowest eigenvalues of augmented Hessian: -0.000129088 0.006403525 0.016455492 0.018359927 0.023232427 Length of the computed step .... 0.083481952 The final length of the internal step .... 0.083481952 Converting the step to cartesian space: Initial RMS(Int)= 0.0094524697 Transforming coordinates: Iter 0: RMS(Cart)= 0.0115903188 RMS(Int)= 0.0094605372 Iter 1: RMS(Cart)= 0.0001908556 RMS(Int)= 0.0001043852 Iter 2: RMS(Cart)= 0.0000026397 RMS(Int)= 0.0000019553 Iter 3: RMS(Cart)= 0.0000000805 RMS(Int)= 0.0000000553 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0003462552 0.0000050000 NO RMS gradient 0.0005751943 0.0001000000 NO MAX gradient 0.0030676929 0.0003000000 NO RMS step 0.0094524697 0.0020000000 NO MAX step 0.0287132688 0.0040000000 NO ........................................................ Max(Bonds) 0.0021 Max(Angles) 0.76 Max(Dihed) 1.65 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4857 -0.003068 0.0021 1.4878 2. B(H 2,C 1) 1.0940 -0.000169 0.0005 1.0945 3. B(H 3,C 1) 1.0978 -0.000131 0.0005 1.0984 4. B(H 4,C 1) 1.1047 -0.000318 0.0006 1.1053 5. B(H 5,C 0) 1.0878 -0.000047 -0.0002 1.0876 6. B(C 6,C 0) 1.3807 -0.001052 0.0020 1.3827 7. B(C 7,C 6) 1.4446 0.001827 -0.0020 1.4427 8. B(H 8,C 7) 1.0847 -0.000097 0.0001 1.0848 9. B(C 9,C 7) 1.3794 -0.000051 0.0003 1.3797 10. B(H 10,C 9) 1.0880 -0.000002 -0.0000 1.0880 11. B(C 11,C 9) 1.3950 0.000263 -0.0006 1.3945 12. B(H 12,C 11) 1.0831 0.000011 0.0000 1.0831 13. B(C 13,C 11) 1.4024 0.000037 0.0004 1.4028 14. B(H 14,C 13) 1.0879 0.000052 -0.0001 1.0877 15. B(C 16,C 6) 1.4418 0.000950 -0.0005 1.4413 16. B(C 16,H 15) 1.0875 -0.000003 0.0000 1.0875 17. B(C 16,C 13) 1.3716 -0.000348 -0.0000 1.3715 18. A(C 1,C 0,H 5) 116.81 -0.000924 0.24 117.05 19. A(C 1,C 0,C 6) 125.07 0.000497 -0.01 125.05 20. A(H 5,C 0,C 6) 117.72 0.000411 -0.15 117.57 21. A(C 0,C 1,H 2) 111.63 0.000344 0.09 111.72 22. A(H 3,C 1,H 4) 104.83 0.000252 -0.33 104.50 23. A(C 0,C 1,H 3) 112.18 -0.000354 0.12 112.30 24. A(H 2,C 1,H 3) 106.49 0.000169 -0.09 106.41 25. A(H 2,C 1,H 4) 106.70 0.001360 -0.66 106.05 26. A(C 0,C 1,H 4) 114.42 -0.001603 0.76 115.18 27. A(C 7,C 6,C 16) 113.27 -0.000513 0.07 113.34 28. A(C 0,C 6,C 7) 124.35 0.000019 0.10 124.45 29. A(C 0,C 6,C 16) 122.38 0.000494 -0.17 122.21 30. A(H 8,C 7,C 9) 118.47 -0.000160 0.06 118.54 31. A(C 6,C 7,C 9) 122.46 -0.000031 -0.02 122.44 32. A(C 6,C 7,H 8) 119.07 0.000191 -0.04 119.02 33. A(C 7,C 9,C 11) 122.38 0.000127 -0.01 122.37 34. A(C 7,C 9,H 10) 118.34 -0.000179 0.07 118.42 35. A(H 10,C 9,C 11) 119.27 0.000052 -0.07 119.21 36. A(H 12,C 11,C 13) 121.68 0.000162 -0.05 121.63 37. A(C 9,C 11,C 13) 116.74 -0.000080 0.05 116.79 38. A(C 9,C 11,H 12) 121.57 -0.000083 0.01 121.58 39. A(H 14,C 13,C 16) 118.34 -0.000512 0.15 118.48 40. A(C 11,C 13,C 16) 122.08 0.000495 -0.10 121.97 41. A(C 11,C 13,H 14) 119.59 0.000017 -0.04 119.54 42. A(C 13,C 16,H 15) 118.89 -0.000288 0.05 118.94 43. A(C 6,C 16,H 15) 118.08 0.000293 -0.08 118.00 44. A(C 6,C 16,C 13) 123.03 -0.000004 0.03 123.06 45. D(H 2,C 1,C 0,H 5) -30.99 -0.000820 1.65 -29.35 46. D(H 3,C 1,C 0,H 5) -150.42 -0.001031 1.61 -148.81 47. D(H 4,C 1,C 0,H 5) 90.31 0.000060 1.41 91.73 48. D(H 3,C 1,C 0,C 6) 37.01 -0.000911 -0.89 36.12 49. D(H 2,C 1,C 0,C 6) 156.44 -0.000700 -0.85 155.59 50. D(H 4,C 1,C 0,C 6) -82.25 0.000180 -1.08 -83.34 51. D(C 7,C 6,C 0,C 1) -1.90 0.000020 1.10 -0.80 52. D(C 16,C 6,C 0,C 1) 177.78 -0.000132 1.58 179.36 53. D(C 16,C 6,C 0,H 5) 5.27 0.000079 -1.09 4.19 54. D(C 7,C 6,C 0,H 5) -174.40 0.000231 -1.57 -175.97 55. D(C 9,C 7,C 6,C 16) 2.47 0.000170 -0.87 1.59 56. D(H 8,C 7,C 6,C 16) -177.67 0.000151 -0.72 -178.39 57. D(H 8,C 7,C 6,C 0) 2.04 0.000014 -0.21 1.83 58. D(C 9,C 7,C 6,C 0) -177.83 0.000033 -0.36 -178.19 59. D(H 10,C 9,C 7,C 6) 179.57 -0.000031 0.15 179.72 60. D(C 11,C 9,C 7,H 8) 178.85 -0.000045 0.13 178.98 61. D(C 11,C 9,C 7,C 6) -1.28 -0.000064 0.28 -1.00 62. D(H 10,C 9,C 7,H 8) -0.30 -0.000013 0.00 -0.30 63. D(C 13,C 11,C 9,H 10) 178.69 -0.000094 0.44 179.12 64. D(C 13,C 11,C 9,C 7) -0.46 -0.000059 0.30 -0.16 65. D(H 12,C 11,C 9,H 10) -0.30 -0.000016 0.11 -0.18 66. D(H 12,C 11,C 9,C 7) -179.44 0.000019 -0.02 -179.46 67. D(C 16,C 13,C 11,H 12) 179.78 -0.000022 0.06 179.84 68. D(C 16,C 13,C 11,C 9) 0.80 0.000058 -0.26 0.54 69. D(H 14,C 13,C 11,H 12) 0.07 0.000009 -0.09 -0.02 70. D(H 14,C 13,C 11,C 9) -178.91 0.000090 -0.41 -179.33 71. D(H 15,C 16,C 6,C 7) 178.59 -0.000160 0.78 179.37 72. D(H 15,C 16,C 6,C 0) -1.12 -0.000025 0.28 -0.83 73. D(C 13,C 16,C 6,C 7) -2.14 -0.000178 0.91 -1.23 74. D(C 6,C 16,C 13,C 11) 0.59 0.000081 -0.36 0.23 75. D(C 13,C 16,C 6,C 0) 178.15 -0.000043 0.41 178.57 76. D(H 15,C 16,C 13,H 14) -0.43 0.000037 -0.09 -0.51 77. D(H 15,C 16,C 13,C 11) 179.86 0.000067 -0.23 179.62 78. D(C 6,C 16,C 13,H 14) -179.69 0.000051 -0.22 -179.91 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 15 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.319502 0.471683 -0.630912 C 1.053009 0.823439 -0.177044 H 1.704241 -0.055385 -0.137564 H 1.059560 1.259910 0.830847 H 1.579653 1.566120 -0.803688 H -0.416914 -0.378870 -1.301703 C -1.461904 1.196121 -0.344371 C -1.487999 2.395846 0.456434 H -0.555085 2.788589 0.846617 C -2.658172 3.066736 0.746582 H -2.602454 3.963110 1.360734 C -3.898752 2.644685 0.269743 H -4.808462 3.186228 0.498565 C -3.909572 1.493965 -0.532438 H -4.851727 1.131288 -0.937409 H -2.827799 -0.085144 -1.450931 C -2.761550 0.804698 -0.829203 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.603772 0.891352 -1.192251 1 C 6.0000 0 12.011 1.989898 1.556074 -0.334564 2 H 1.0000 0 1.008 3.220548 -0.104662 -0.259958 3 H 1.0000 0 1.008 2.002279 2.380884 1.570074 4 H 1.0000 0 1.008 2.985112 2.959538 -1.518751 5 H 1.0000 0 1.008 -0.787854 -0.715960 -2.459862 6 C 6.0000 0 12.011 -2.762597 2.260342 -0.650767 7 C 6.0000 0 12.011 -2.811910 4.527493 0.862535 8 H 1.0000 0 1.008 -1.048959 5.269670 1.599874 9 C 6.0000 0 12.011 -5.023217 5.795291 1.410835 10 H 1.0000 0 1.008 -4.917925 7.489193 2.571415 11 C 6.0000 0 12.011 -7.367574 4.997730 0.509741 12 H 1.0000 0 1.008 -9.086676 6.021098 0.942151 13 C 6.0000 0 12.011 -7.388020 2.823185 -1.006163 14 H 1.0000 0 1.008 -9.168436 2.137824 -1.771447 15 H 1.0000 0 1.008 -5.343766 -0.160899 -2.741862 16 C 6.0000 0 12.011 -5.218573 1.520659 -1.566966 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.487788511587 0.00000000 0.00000000 H 2 1 0 1.094528547409 111.71912622 0.00000000 H 2 1 3 1.098359818056 112.29597016 240.53418675 H 2 1 3 1.105266287513 115.18079632 121.07271970 H 1 2 3 1.087607287581 117.10819183 330.67798151 C 1 2 3 1.382749845883 125.10535936 155.56448030 C 7 1 2 1.442674463825 124.44779420 359.13850997 H 8 7 1 1.084812276937 119.02331993 1.81675169 C 8 7 1 1.379704477934 122.44183416 181.79584265 H 10 8 7 1.088014231162 118.41674030 179.72479679 C 10 8 7 1.394468132269 122.37477026 359.01189040 H 12 10 8 1.083143161498 121.57617175 180.53592534 C 12 10 8 1.402771868649 116.78769399 359.84783570 H 14 12 10 1.087746706556 119.54418046 180.66667761 H 14 12 10 2.123074308057 148.60628979 0.86034814 C 16 14 12 1.087544598682 34.42602959 359.37719594 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.811512832093 0.00000000 0.00000000 H 2 1 0 2.068359200361 111.71912622 0.00000000 H 2 1 3 2.075599252630 112.29597016 240.53418675 H 2 1 3 2.088650588455 115.18079632 121.07271970 H 1 2 3 2.055279914784 117.10819183 330.67798151 C 1 2 3 2.613018520441 125.10535936 155.56448030 C 7 1 2 2.726259637030 124.44779420 359.13850997 H 8 7 1 2.049998110127 119.02331993 1.81675169 C 8 7 1 2.607263609039 122.44183416 181.79584265 H 10 8 7 2.056048926705 118.41674030 179.72479679 C 10 8 7 2.635162872469 122.37477026 359.01189040 H 12 10 8 2.046843939062 121.57617175 180.53592534 C 12 10 8 2.650854660116 116.78769399 359.84783570 H 14 12 10 2.055543378466 119.54418046 180.66667761 H 14 12 10 4.012029004191 148.60628979 0.86034814 C 16 14 12 2.055161449934 34.42602959 359.37719594 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.205e-06 Time for diagonalization ... 0.016 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.025 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18875 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 18875 Total number of batches ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 1110 Average number of shells per batch ... 81.58 (65.79%) Average number of basis functions per batch ... 199.93 (66.20%) Average number of large shells per batch ... 64.65 (79.25%) Average number of large basis fcns per batch ... 156.55 (78.30%) Maximum spatial batch extension ... 18.82, 15.98, 23.29 au Average spatial batch extension ... 0.40, 0.38, 0.41 au Time for grid setup = 0.072 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 7002 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 7002 Total number of batches ... 118 Average number of points per batch ... 59 Average number of grid points per atom ... 412 Average number of shells per batch ... 83.69 (67.49%) Average number of basis functions per batch ... 206.81 (68.48%) Average number of large shells per batch ... 67.12 (80.21%) Average number of large basis fcns per batch ... 164.38 (79.48%) Maximum spatial batch extension ... 15.09, 11.67, 16.63 au Average spatial batch extension ... 0.48, 0.44, 0.53 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8889 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8889 Total number of batches ... 146 Average number of points per batch ... 60 Average number of grid points per atom ... 523 Average number of shells per batch ... 82.20 (66.29%) Average number of basis functions per batch ... 201.80 (66.82%) Average number of large shells per batch ... 64.65 (78.65%) Average number of large basis fcns per batch ... 156.75 (77.68%) Maximum spatial batch extension ... 16.07, 12.86, 18.50 au Average spatial batch extension ... 0.50, 0.46, 0.56 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16473 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 16473 Total number of batches ... 264 Average number of points per batch ... 62 Average number of grid points per atom ... 969 Average number of shells per batch ... 82.53 (66.56%) Average number of basis functions per batch ... 201.59 (66.75%) Average number of large shells per batch ... 65.21 (79.01%) Average number of large basis fcns per batch ... 158.09 (78.42%) Maximum spatial batch extension ... 17.75, 16.71, 21.28 au Average spatial batch extension ... 0.39, 0.39, 0.41 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.277 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 529 GEPOL Volume ... 1003.5810 GEPOL Surface-area ... 565.5180 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -309.7316224099 0.000000000000 0.00155721 0.00002686 0.0012905 0.002423859 1 -309.7316623251 -0.000039915249 0.00299413 0.00005042 0.0011626 0.002188651 2 -309.7317272654 -0.000064940239 0.00467283 0.00007941 0.0009289 0.001751643 3 -309.7318017632 -0.000074497845 0.00678435 0.00011780 0.0005563 0.001050922 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -309.73184391 -0.0000421419 0.000020 0.000020 0.000065 0.000001 *** Restarting incremental Fock matrix formation *** 5 -309.73184393 -0.0000000272 0.000006 0.000028 0.000024 0.000000 6 -309.73184393 0.0000000049 0.000012 0.000020 0.000007 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73303 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.2 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 73303 Total number of batches ... 1155 Average number of points per batch ... 63 Average number of grid points per atom ... 4312 Average number of shells per batch ... 77.36 (62.38%) Average number of basis functions per batch ... 188.15 (62.30%) Average number of large shells per batch ... 60.25 (77.89%) Average number of large basis fcns per batch ... 145.13 (77.14%) Maximum spatial batch extension ... 15.19, 17.69, 15.44 au Average spatial batch extension ... 0.26, 0.26, 0.26 au Final grid set up in 0.4 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000175072 Integrated number of electrons ... 57.999896911 Previous integrated no of electrons ... 58.000140743 Old exchange energy = -5.210840003 Eh New exchange energy = -5.210860472 Eh Exchange energy change after final integration = -0.000020469 Eh Total energy after final integration = -309.732039466 Eh Final COS-X integration done in = 2.969 sec Total Energy : -309.73203947 Eh -8428.23728 eV Last Energy change ... 1.7338e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.7766e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhide.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 21 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.732039466315 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 17 Basis set dimensions ... 302 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000913476 0.000775881 0.000819234 2 C : -0.000661507 -0.002439631 -0.000948740 3 H : -0.000124551 -0.000000664 0.001150992 4 H : -0.000153951 0.001029824 -0.000194334 5 H : -0.000044147 0.000130314 0.000603973 6 H : 0.000266228 0.000422912 -0.000487959 7 C : 0.000334357 -0.000778288 0.000178556 8 C : -0.000158127 0.000726913 0.000634848 9 H : -0.000185653 0.000019600 0.000133568 10 C : -0.000179740 -0.000119706 0.000036933 11 H : -0.000125150 0.000046561 0.000035340 12 C : -0.000226462 0.000203507 0.000125388 13 H : -0.000027394 0.000128908 -0.000037814 14 C : 0.000265381 -0.000135867 -0.000095389 15 H : 0.000003232 0.000031384 -0.000140886 16 H : -0.000181724 0.000067681 -0.000020414 17 C : -0.000811688 0.000039003 0.000126006 Difference to translation invariance: : -0.0010974195 0.0001483323 0.0019193015 Norm of the cartesian gradient ... 0.0039391433 RMS gradient ... 0.0005515904 MAX gradient ... 0.0024396314 ------- TIMINGS ------- Total SCF gradient time ... 6.108 sec One electron gradient .... 0.065 sec ( 1.1%) Prescreening matrices .... 0.125 sec ( 2.0%) RI-J Coulomb gradient .... 0.567 sec ( 9.3%) COSX gradient .... 3.012 sec ( 49.3%) XC gradient .... 1.631 sec ( 26.7%) CPCM gradient .... 0.309 sec ( 5.1%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.2%) Potential .... 0.300 sec ( 4.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 17 Number of internal coordinates .... 78 Current Energy .... -309.732039466 Eh Current gradient norm .... 0.003939143 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999684253 Lowest eigenvalues of augmented Hessian: -0.000023996 0.006130849 0.016491958 0.019710035 0.022190575 Length of the computed step .... 0.025135500 The final length of the internal step .... 0.025135500 Converting the step to cartesian space: Initial RMS(Int)= 0.0028460350 Transforming coordinates: Iter 0: RMS(Cart)= 0.0033306913 RMS(Int)= 0.0028450243 Iter 1: RMS(Cart)= 0.0000124716 RMS(Int)= 0.0000050328 Iter 2: RMS(Cart)= 0.0000000709 RMS(Int)= 0.0000000354 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000481832 0.0000050000 NO RMS gradient 0.0003070074 0.0001000000 NO MAX gradient 0.0010182353 0.0003000000 NO RMS step 0.0028460350 0.0020000000 NO MAX step 0.0100438244 0.0040000000 NO ........................................................ Max(Bonds) 0.0012 Max(Angles) 0.17 Max(Dihed) 0.58 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4878 -0.001018 0.0012 1.4890 2. B(H 2,C 1) 1.0945 -0.000033 0.0002 1.0947 3. B(H 3,C 1) 1.0984 0.000007 0.0000 1.0984 4. B(H 4,C 1) 1.1053 -0.000059 0.0001 1.1054 5. B(H 5,C 0) 1.0876 0.000042 -0.0002 1.0875 6. B(C 6,C 0) 1.3827 0.000537 -0.0003 1.3824 7. B(C 7,C 6) 1.4427 0.000894 -0.0012 1.4415 8. B(H 8,C 7) 1.0848 -0.000081 0.0001 1.0849 9. B(C 9,C 7) 1.3797 0.000086 -0.0000 1.3797 10. B(H 10,C 9) 1.0880 0.000001 -0.0000 1.0880 11. B(C 11,C 9) 1.3945 -0.000070 -0.0000 1.3944 12. B(H 12,C 11) 1.0831 0.000001 0.0000 1.0831 13. B(C 13,C 11) 1.4028 0.000136 0.0000 1.4028 14. B(H 14,C 13) 1.0877 0.000014 -0.0000 1.0877 15. B(C 16,C 6) 1.4413 0.000696 -0.0006 1.4407 16. B(C 16,H 15) 1.0875 0.000018 -0.0000 1.0875 17. B(C 16,C 13) 1.3715 -0.000248 0.0002 1.3717 18. A(C 1,C 0,H 5) 117.11 -0.000513 0.13 117.24 19. A(C 1,C 0,C 6) 125.11 0.000574 -0.06 125.05 20. A(H 5,C 0,C 6) 117.62 -0.000055 -0.01 117.61 21. A(C 0,C 1,H 2) 111.72 0.000623 -0.07 111.65 22. A(H 3,C 1,H 4) 104.50 -0.000620 0.04 104.54 23. A(C 0,C 1,H 3) 112.30 -0.000202 0.04 112.34 24. A(H 2,C 1,H 3) 106.40 -0.000064 -0.01 106.40 25. A(H 2,C 1,H 4) 106.05 0.000132 -0.17 105.88 26. A(C 0,C 1,H 4) 115.18 0.000067 0.15 115.33 27. A(C 7,C 6,C 16) 113.34 -0.000423 0.06 113.40 28. A(C 0,C 6,C 7) 124.45 0.000314 -0.01 124.44 29. A(C 0,C 6,C 16) 122.21 0.000108 -0.05 122.16 30. A(H 8,C 7,C 9) 118.53 -0.000059 0.02 118.56 31. A(C 6,C 7,C 9) 122.44 0.000009 -0.00 122.44 32. A(C 6,C 7,H 8) 119.02 0.000050 -0.02 119.00 33. A(C 7,C 9,C 11) 122.37 0.000160 -0.02 122.35 34. A(C 7,C 9,H 10) 118.42 -0.000050 0.02 118.44 35. A(H 10,C 9,C 11) 119.20 -0.000110 -0.00 119.20 36. A(H 12,C 11,C 13) 121.63 0.000106 -0.03 121.60 37. A(C 9,C 11,C 13) 116.79 -0.000061 0.02 116.81 38. A(C 9,C 11,H 12) 121.58 -0.000044 0.01 121.59 39. A(H 14,C 13,C 16) 118.48 -0.000171 0.06 118.54 40. A(C 11,C 13,C 16) 121.97 0.000180 -0.04 121.93 41. A(C 11,C 13,H 14) 119.54 -0.000009 -0.01 119.53 42. A(C 13,C 16,H 15) 118.94 -0.000238 0.05 118.99 43. A(C 6,C 16,H 15) 118.00 0.000103 -0.04 117.95 44. A(C 6,C 16,C 13) 123.06 0.000135 -0.01 123.05 45. D(H 2,C 1,C 0,H 5) -29.32 -0.000665 0.49 -28.84 46. D(H 3,C 1,C 0,H 5) -148.79 -0.000878 0.52 -148.27 47. D(H 4,C 1,C 0,H 5) 91.75 0.000052 0.32 92.07 48. D(H 3,C 1,C 0,C 6) 36.10 -0.000948 -0.07 36.03 49. D(H 2,C 1,C 0,C 6) 155.56 -0.000735 -0.10 155.47 50. D(H 4,C 1,C 0,C 6) -83.36 -0.000018 -0.26 -83.62 51. D(C 7,C 6,C 0,C 1) -0.86 0.000004 0.30 -0.57 52. D(C 16,C 6,C 0,C 1) 179.34 0.000102 0.02 179.36 53. D(C 16,C 6,C 0,H 5) 4.25 0.000052 -0.58 3.67 54. D(C 7,C 6,C 0,H 5) -175.95 -0.000046 -0.30 -176.25 55. D(C 9,C 7,C 6,C 16) 1.61 0.000003 -0.13 1.48 56. D(H 8,C 7,C 6,C 16) -178.37 -0.000003 -0.09 -178.46 57. D(H 8,C 7,C 6,C 0) 1.82 0.000087 -0.38 1.43 58. D(C 9,C 7,C 6,C 0) -178.20 0.000092 -0.42 -178.63 59. D(H 10,C 9,C 7,C 6) 179.72 0.000009 -0.01 179.72 60. D(C 11,C 9,C 7,H 8) 178.99 -0.000008 0.02 179.02 61. D(C 11,C 9,C 7,C 6) -0.99 -0.000013 0.06 -0.93 62. D(H 10,C 9,C 7,H 8) -0.30 0.000015 -0.05 -0.34 63. D(C 13,C 11,C 9,H 10) 179.13 -0.000024 0.13 179.26 64. D(C 13,C 11,C 9,C 7) -0.15 -0.000002 0.06 -0.09 65. D(H 12,C 11,C 9,H 10) -0.18 -0.000002 0.03 -0.16 66. D(H 12,C 11,C 9,C 7) -179.46 0.000020 -0.05 -179.51 67. D(C 16,C 13,C 11,H 12) 179.84 -0.000002 0.01 179.85 68. D(C 16,C 13,C 11,C 9) 0.53 0.000022 -0.10 0.43 69. D(H 14,C 13,C 11,H 12) -0.02 0.000001 -0.02 -0.04 70. D(H 14,C 13,C 11,C 9) -179.33 0.000024 -0.13 -179.46 71. D(H 15,C 16,C 6,C 7) 179.36 -0.000004 0.12 179.47 72. D(H 15,C 16,C 6,C 0) -0.82 -0.000090 0.40 -0.42 73. D(C 13,C 16,C 6,C 7) -1.24 0.000014 0.09 -1.15 74. D(C 6,C 16,C 13,C 11) 0.22 -0.000024 0.01 0.23 75. D(C 13,C 16,C 6,C 0) 178.58 -0.000073 0.38 178.95 76. D(H 15,C 16,C 13,H 14) -0.52 -0.000006 0.01 -0.50 77. D(H 15,C 16,C 13,C 11) 179.62 -0.000004 -0.01 179.61 78. D(C 6,C 16,C 13,H 14) -179.91 -0.000026 0.04 -179.88 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 16 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.320397 0.473262 -0.633333 C 1.052779 0.825936 -0.178179 H 1.704347 -0.052974 -0.141761 H 1.059613 1.259077 0.831187 H 1.581769 1.568946 -0.802631 H -0.419791 -0.380032 -1.300095 C -1.462919 1.195045 -0.342243 C -1.488241 2.393548 0.458274 H -0.555004 2.784411 0.849878 C -2.657688 3.066581 0.746191 H -2.601947 3.962596 1.360862 C -3.897991 2.646000 0.267414 H -4.807534 3.188440 0.494776 C -3.909720 1.494059 -0.533051 H -4.852230 1.131800 -0.937446 H -2.826843 -0.087346 -1.447858 C -2.761632 0.803671 -0.827726 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.605462 0.894336 -1.196825 1 C 6.0000 0 12.011 1.989464 1.560793 -0.336710 2 H 1.0000 0 1.008 3.220749 -0.100107 -0.267890 3 H 1.0000 0 1.008 2.002378 2.379310 1.570715 4 H 1.0000 0 1.008 2.989110 2.964878 -1.516752 5 H 1.0000 0 1.008 -0.793290 -0.718156 -2.456823 6 C 6.0000 0 12.011 -2.764516 2.258307 -0.646745 7 C 6.0000 0 12.011 -2.812368 4.523149 0.866013 8 H 1.0000 0 1.008 -1.048806 5.261774 1.606037 9 C 6.0000 0 12.011 -5.022303 5.794999 1.410097 10 H 1.0000 0 1.008 -4.916967 7.488222 2.571656 11 C 6.0000 0 12.011 -7.366135 5.000215 0.505340 12 H 1.0000 0 1.008 -9.084923 6.025278 0.934990 13 C 6.0000 0 12.011 -7.388299 2.823361 -1.007320 14 H 1.0000 0 1.008 -9.169387 2.138793 -1.771516 15 H 1.0000 0 1.008 -5.341958 -0.165060 -2.736055 16 C 6.0000 0 12.011 -5.218729 1.518719 -1.564176 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.489011234670 0.00000000 0.00000000 H 2 1 0 1.094691814468 111.64834118 0.00000000 H 2 1 3 1.098397507838 112.33588230 240.56270876 H 2 1 3 1.105365771001 115.33179977 120.90423331 H 1 2 3 1.087456546994 117.22985616 331.16603173 C 1 2 3 1.382410851222 125.03993042 155.46841952 C 7 1 2 1.441484587044 124.44144309 359.44562027 H 8 7 1 1.084923407592 119.00463724 1.43963036 C 8 7 1 1.379665636301 122.43733421 181.38051687 H 10 8 7 1.088011882641 118.43816957 179.71608305 C 10 8 7 1.394441315310 122.35406433 359.07361682 H 12 10 8 1.083145332735 121.58637569 180.49118453 C 12 10 8 1.402800778127 116.80999523 359.90963502 H 14 12 10 1.087700817239 119.53042354 180.54287478 H 14 12 10 2.123754868585 148.53923797 0.76907769 C 16 14 12 1.087532896635 34.39915846 359.36036981 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.813823443858 0.00000000 0.00000000 H 2 1 0 2.068667730391 111.64834118 0.00000000 H 2 1 3 2.075670475996 112.33588230 240.56270876 H 2 1 3 2.088838585003 115.33179977 120.90423331 H 1 2 3 2.054995056359 117.22985616 331.16603173 C 1 2 3 2.612377913371 125.03993042 155.46841952 C 7 1 2 2.724011095782 124.44144309 359.44562027 H 8 7 1 2.050208116629 119.00463724 1.43963036 C 8 7 1 2.607190208991 122.43733421 181.38051687 H 10 8 7 2.056044488643 118.43816957 179.71608305 C 10 8 7 2.635112195760 122.35406433 359.07361682 H 12 10 8 2.046848042104 121.58637569 180.49118453 C 12 10 8 2.650909291111 116.80999523 359.90963502 H 14 12 10 2.055456660224 119.53042354 180.54287478 H 14 12 10 4.013315077207 148.53923797 0.76907769 C 16 14 12 2.055139336271 34.39915846 359.36036981 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.180e-06 Time for diagonalization ... 0.015 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.024 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18879 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 18879 Total number of batches ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 1111 Average number of shells per batch ... 81.50 (65.73%) Average number of basis functions per batch ... 199.40 (66.03%) Average number of large shells per batch ... 64.50 (79.14%) Average number of large basis fcns per batch ... 156.10 (78.28%) Maximum spatial batch extension ... 18.82, 15.98, 23.30 au Average spatial batch extension ... 0.39, 0.36, 0.40 au Time for grid setup = 0.071 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 7002 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 7002 Total number of batches ... 118 Average number of points per batch ... 59 Average number of grid points per atom ... 412 Average number of shells per batch ... 83.69 (67.49%) Average number of basis functions per batch ... 206.81 (68.48%) Average number of large shells per batch ... 67.12 (80.21%) Average number of large basis fcns per batch ... 164.38 (79.48%) Maximum spatial batch extension ... 15.09, 11.67, 16.64 au Average spatial batch extension ... 0.48, 0.44, 0.54 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8891 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8891 Total number of batches ... 145 Average number of points per batch ... 61 Average number of grid points per atom ... 523 Average number of shells per batch ... 82.20 (66.29%) Average number of basis functions per batch ... 201.80 (66.82%) Average number of large shells per batch ... 64.65 (78.65%) Average number of large basis fcns per batch ... 156.75 (77.68%) Maximum spatial batch extension ... 16.07, 12.86, 18.51 au Average spatial batch extension ... 0.50, 0.46, 0.56 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16474 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 16474 Total number of batches ... 264 Average number of points per batch ... 62 Average number of grid points per atom ... 969 Average number of shells per batch ... 82.59 (66.60%) Average number of basis functions per batch ... 201.71 (66.79%) Average number of large shells per batch ... 65.24 (78.99%) Average number of large basis fcns per batch ... 158.24 (78.45%) Maximum spatial batch extension ... 17.75, 16.70, 21.27 au Average spatial batch extension ... 0.39, 0.39, 0.41 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.271 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 528 GEPOL Volume ... 1003.5454 GEPOL Surface-area ... 565.4872 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -309.7318334142 0.000000000000 0.00059078 0.00000929 0.0004300 0.000711157 1 -309.7318367309 -0.000003316684 0.00110026 0.00001721 0.0003869 0.000641506 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 2 -309.73184205 -0.0000053156 0.000310 0.000310 0.001745 0.000027 *** Restarting incremental Fock matrix formation *** 3 -309.73184822 -0.0000061723 0.000186 0.000449 0.002492 0.000039 4 -309.73185162 -0.0000034042 0.000031 0.000117 0.000204 0.000003 5 -309.73185158 0.0000000385 0.000056 0.000085 0.000108 0.000002 6 -309.73185170 -0.0000001112 0.000011 0.000043 0.000033 0.000001 7 -309.73185169 0.0000000028 0.000018 0.000029 0.000010 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73306 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 73306 Total number of batches ... 1155 Average number of points per batch ... 63 Average number of grid points per atom ... 4312 Average number of shells per batch ... 77.28 (62.32%) Average number of basis functions per batch ... 187.76 (62.17%) Average number of large shells per batch ... 60.21 (77.91%) Average number of large basis fcns per batch ... 144.99 (77.22%) Maximum spatial batch extension ... 15.19, 17.69, 15.44 au Average spatial batch extension ... 0.26, 0.26, 0.26 au Final grid set up in 0.4 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000180123 Integrated number of electrons ... 57.999891742 Previous integrated no of electrons ... 58.000039500 Old exchange energy = -5.210901602 Eh New exchange energy = -5.210922494 Eh Exchange energy change after final integration = -0.000020891 Eh Total energy after final integration = -309.732052704 Eh Final COS-X integration done in = 2.991 sec Total Energy : -309.73205270 Eh -8428.23764 eV Last Energy change ... 2.5564e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.5511e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhide.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 23 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.732052704479 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 17 Basis set dimensions ... 302 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000041881 0.000631439 0.000314722 2 C : -0.000473627 -0.001800018 -0.000653287 3 H : -0.000049200 0.000005242 0.001033117 4 H : -0.000112537 0.001018900 -0.000127283 5 H : 0.000307280 0.000024133 0.000616555 6 H : 0.000062501 0.000408696 -0.000399218 7 C : 0.000109804 -0.000715922 0.000891633 8 C : -0.000187459 0.000141723 0.000199053 9 H : -0.000093050 -0.000016401 0.000155276 10 C : -0.000129746 -0.000086881 -0.000051858 11 H : -0.000139492 0.000030265 0.000068858 12 C : -0.000095154 0.000204518 0.000103712 13 H : -0.000039378 0.000095740 -0.000054881 14 C : 0.000046128 -0.000100842 -0.000146460 15 H : -0.000017783 0.000059599 -0.000075955 16 H : -0.000088671 0.000038180 0.000018608 17 C : -0.000228010 0.000180422 0.000032219 Difference to translation invariance: : -0.0010865139 0.0001187927 0.0019248107 Norm of the cartesian gradient ... 0.0030077616 RMS gradient ... 0.0004211709 MAX gradient ... 0.0018000181 ------- TIMINGS ------- Total SCF gradient time ... 6.092 sec One electron gradient .... 0.065 sec ( 1.1%) Prescreening matrices .... 0.126 sec ( 2.1%) RI-J Coulomb gradient .... 0.571 sec ( 9.4%) COSX gradient .... 3.008 sec ( 49.4%) XC gradient .... 1.638 sec ( 26.9%) CPCM gradient .... 0.308 sec ( 5.1%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.2%) Potential .... 0.299 sec ( 4.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 17 Number of internal coordinates .... 78 Current Energy .... -309.732052704 Eh Current gradient norm .... 0.003007762 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999802912 Lowest eigenvalues of augmented Hessian: -0.000023907 0.006329982 0.016345630 0.020336146 0.022745379 Length of the computed step .... 0.019856790 The final length of the internal step .... 0.019856790 Converting the step to cartesian space: Initial RMS(Int)= 0.0022483388 Transforming coordinates: Iter 0: RMS(Cart)= 0.0034833864 RMS(Int)= 0.0022471839 Iter 1: RMS(Cart)= 0.0000079218 RMS(Int)= 0.0000065692 Iter 2: RMS(Cart)= 0.0000000464 RMS(Int)= 0.0000000354 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000132382 0.0000050000 NO RMS gradient 0.0002222955 0.0001000000 NO MAX gradient 0.0008877352 0.0003000000 NO RMS step 0.0022483388 0.0020000000 NO MAX step 0.0087464627 0.0040000000 NO ........................................................ Max(Bonds) 0.0016 Max(Angles) 0.22 Max(Dihed) 0.50 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4890 -0.000213 0.0016 1.4906 2. B(H 2,C 1) 1.0947 -0.000001 0.0001 1.0948 3. B(H 3,C 1) 1.0984 0.000060 -0.0001 1.0982 4. B(H 4,C 1) 1.1054 0.000033 -0.0001 1.1053 5. B(H 5,C 0) 1.0875 0.000012 -0.0001 1.0873 6. B(C 6,C 0) 1.3824 0.000025 0.0002 1.3826 7. B(C 7,C 6) 1.4415 0.000132 -0.0012 1.4403 8. B(H 8,C 7) 1.0849 -0.000006 0.0001 1.0850 9. B(C 9,C 7) 1.3797 0.000028 -0.0001 1.3796 10. B(H 10,C 9) 1.0880 0.000008 -0.0000 1.0880 11. B(C 11,C 9) 1.3944 -0.000096 0.0001 1.3945 12. B(H 12,C 11) 1.0831 -0.000007 0.0000 1.0832 13. B(C 13,C 11) 1.4028 0.000093 -0.0001 1.4027 14. B(H 14,C 13) 1.0877 -0.000001 -0.0000 1.0877 15. B(C 16,C 6) 1.4407 0.000209 -0.0007 1.4399 16. B(C 16,H 15) 1.0875 0.000013 -0.0000 1.0875 17. B(C 16,C 13) 1.3717 -0.000104 0.0002 1.3720 18. A(C 1,C 0,H 5) 117.23 -0.000192 0.11 117.34 19. A(C 1,C 0,C 6) 125.04 0.000330 -0.13 124.91 20. A(H 5,C 0,C 6) 117.60 -0.000132 0.01 117.61 21. A(C 0,C 1,H 2) 111.65 0.000516 -0.18 111.47 22. A(H 3,C 1,H 4) 104.54 -0.000711 0.22 104.76 23. A(C 0,C 1,H 3) 112.34 -0.000173 0.05 112.38 24. A(H 2,C 1,H 3) 106.40 -0.000058 0.01 106.41 25. A(H 2,C 1,H 4) 105.88 -0.000141 -0.11 105.77 26. A(C 0,C 1,H 4) 115.33 0.000469 0.01 115.35 27. A(C 7,C 6,C 16) 113.40 -0.000169 0.07 113.47 28. A(C 0,C 6,C 7) 124.44 0.000205 -0.04 124.40 29. A(C 0,C 6,C 16) 122.16 -0.000036 -0.03 122.13 30. A(H 8,C 7,C 9) 118.56 0.000002 0.02 118.58 31. A(C 6,C 7,C 9) 122.44 0.000017 -0.00 122.44 32. A(C 6,C 7,H 8) 119.00 -0.000018 -0.02 118.99 33. A(C 7,C 9,C 11) 122.35 0.000102 -0.04 122.32 34. A(C 7,C 9,H 10) 118.44 -0.000011 0.02 118.46 35. A(H 10,C 9,C 11) 119.20 -0.000091 0.02 119.22 36. A(H 12,C 11,C 13) 121.60 0.000070 -0.04 121.56 37. A(C 9,C 11,C 13) 116.81 -0.000063 0.03 116.84 38. A(C 9,C 11,H 12) 121.59 -0.000007 0.01 121.60 39. A(H 14,C 13,C 16) 118.54 -0.000020 0.05 118.59 40. A(C 11,C 13,C 16) 121.93 0.000008 -0.04 121.89 41. A(C 11,C 13,H 14) 119.53 0.000012 -0.02 119.51 42. A(C 13,C 16,H 15) 118.99 -0.000123 0.07 119.06 43. A(C 6,C 16,H 15) 117.96 0.000018 -0.05 117.91 44. A(C 6,C 16,C 13) 123.05 0.000105 -0.02 123.03 45. D(H 2,C 1,C 0,H 5) -28.83 -0.000627 0.43 -28.41 46. D(H 3,C 1,C 0,H 5) -148.27 -0.000793 0.50 -147.77 47. D(H 4,C 1,C 0,H 5) 92.07 -0.000059 0.16 92.23 48. D(H 3,C 1,C 0,C 6) 36.03 -0.000888 0.22 36.25 49. D(H 2,C 1,C 0,C 6) 155.47 -0.000722 0.15 155.62 50. D(H 4,C 1,C 0,C 6) -83.63 -0.000153 -0.12 -83.75 51. D(C 7,C 6,C 0,C 1) -0.55 0.000028 0.16 -0.40 52. D(C 16,C 6,C 0,C 1) 179.34 -0.000010 0.16 179.51 53. D(C 16,C 6,C 0,H 5) 3.66 -0.000103 -0.10 3.56 54. D(C 7,C 6,C 0,H 5) -176.24 -0.000065 -0.11 -176.35 55. D(C 9,C 7,C 6,C 16) 1.47 0.000018 -0.25 1.23 56. D(H 8,C 7,C 6,C 16) -178.47 0.000022 -0.22 -178.69 57. D(H 8,C 7,C 6,C 0) 1.44 -0.000014 -0.18 1.25 58. D(C 9,C 7,C 6,C 0) -178.62 -0.000017 -0.21 -178.83 59. D(H 10,C 9,C 7,C 6) 179.72 -0.000009 0.04 179.76 60. D(C 11,C 9,C 7,H 8) 179.01 -0.000011 0.06 179.07 61. D(C 11,C 9,C 7,C 6) -0.93 -0.000008 0.08 -0.85 62. D(H 10,C 9,C 7,H 8) -0.34 -0.000013 0.02 -0.32 63. D(C 13,C 11,C 9,H 10) 179.26 -0.000008 0.15 179.41 64. D(C 13,C 11,C 9,C 7) -0.09 -0.000009 0.11 0.02 65. D(H 12,C 11,C 9,H 10) -0.16 0.000003 0.00 -0.15 66. D(H 12,C 11,C 9,C 7) -179.51 0.000001 -0.04 -179.55 67. D(C 16,C 13,C 11,H 12) 179.85 0.000000 0.02 179.87 68. D(C 16,C 13,C 11,C 9) 0.43 0.000011 -0.12 0.31 69. D(H 14,C 13,C 11,H 12) -0.04 -0.000004 -0.00 -0.04 70. D(H 14,C 13,C 11,C 9) -179.46 0.000007 -0.15 -179.60 71. D(H 15,C 16,C 6,C 7) 179.48 -0.000018 0.24 179.72 72. D(H 15,C 16,C 6,C 0) -0.43 0.000016 0.20 -0.22 73. D(C 13,C 16,C 6,C 7) -1.14 -0.000017 0.23 -0.91 74. D(C 6,C 16,C 13,C 11) 0.24 0.000004 -0.05 0.18 75. D(C 13,C 16,C 6,C 0) 178.95 0.000017 0.20 179.14 76. D(H 15,C 16,C 13,H 14) -0.50 0.000010 -0.04 -0.54 77. D(H 15,C 16,C 13,C 11) 179.61 0.000005 -0.06 179.54 78. D(C 6,C 16,C 13,H 14) -179.87 0.000008 -0.03 -179.90 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 17 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.321013 0.474274 -0.635804 C 1.052357 0.828762 -0.177419 H 1.703880 -0.050547 -0.146195 H 1.058365 1.255522 0.834504 H 1.581667 1.572965 -0.800084 H -0.420605 -0.379744 -1.301388 C -1.463834 1.195058 -0.342612 C -1.488074 2.391839 0.458434 H -0.554404 2.780562 0.851386 C -2.656636 3.066728 0.745306 H -2.600376 3.962428 1.360356 C -3.896927 2.647311 0.265215 H -4.806380 3.190272 0.491759 C -3.909997 1.493937 -0.533047 H -4.853157 1.131786 -0.935919 H -2.826327 -0.090534 -1.443824 C -2.761969 0.802401 -0.826409 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.606627 0.896248 -1.201495 1 C 6.0000 0 12.011 1.988666 1.566133 -0.335274 2 H 1.0000 0 1.008 3.219866 -0.095521 -0.276268 3 H 1.0000 0 1.008 2.000019 2.372593 1.576984 4 H 1.0000 0 1.008 2.988918 2.972473 -1.511940 5 H 1.0000 0 1.008 -0.794829 -0.717612 -2.459267 6 C 6.0000 0 12.011 -2.766246 2.258332 -0.647443 7 C 6.0000 0 12.011 -2.812053 4.519921 0.866314 8 H 1.0000 0 1.008 -1.047671 5.254500 1.608886 9 C 6.0000 0 12.011 -5.020314 5.795277 1.408425 10 H 1.0000 0 1.008 -4.913998 7.487904 2.570700 11 C 6.0000 0 12.011 -7.364125 5.002693 0.501184 12 H 1.0000 0 1.008 -9.082742 6.028740 0.929291 13 C 6.0000 0 12.011 -7.388823 2.823132 -1.007312 14 H 1.0000 0 1.008 -9.171138 2.138766 -1.768630 15 H 1.0000 0 1.008 -5.340984 -0.171085 -2.728432 16 C 6.0000 0 12.011 -5.219365 1.516318 -1.561686 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.490611496742 0.00000000 0.00000000 H 2 1 0 1.094824674795 111.47266916 0.00000000 H 2 1 3 1.098248366312 112.38281861 240.63549743 H 2 1 3 1.105314545442 115.34682098 120.63546417 H 1 2 3 1.087321805793 117.34941814 331.59062213 C 1 2 3 1.382580940032 124.91636922 155.62024665 C 7 1 2 1.440328908769 124.40428968 359.59684941 H 8 7 1 1.085015069180 118.98770224 1.24888922 C 8 7 1 1.379603902029 122.43712519 181.16769033 H 10 8 7 1.087993327581 118.45573933 179.75773885 C 10 8 7 1.394532491253 122.31865529 359.15432564 H 12 10 8 1.083159036622 121.60075477 180.45414035 C 12 10 8 1.402734540573 116.83956048 0.00000000 H 14 12 10 1.087662920487 119.51416140 180.39350959 H 14 12 10 2.124713039005 148.46865679 0.69948489 C 16 14 12 1.087509139265 34.36177490 359.25851437 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.816847500917 0.00000000 0.00000000 H 2 1 0 2.068918800021 111.47266916 0.00000000 H 2 1 3 2.075388639356 112.38281861 240.63549743 H 2 1 3 2.088741782725 115.34682098 120.63546417 H 1 2 3 2.054740432390 117.34941814 331.59062213 C 1 2 3 2.612699334639 124.91636922 155.62024665 C 7 1 2 2.721827180343 124.40428968 359.59684941 H 8 7 1 2.050381331928 118.98770224 1.24888922 C 8 7 1 2.607073548123 122.43712519 181.16769033 H 10 8 7 2.056009424662 118.45573933 179.75773885 C 10 8 7 2.635284493323 122.31865529 359.15432564 H 12 10 8 2.046873938698 121.60075477 180.45414035 C 12 10 8 2.650784120275 116.83956048 0.00000000 H 14 12 10 2.055385045742 119.51416140 180.39350959 H 14 12 10 4.015125756891 148.46865679 0.69948489 C 16 14 12 2.055094441347 34.36177490 359.25851437 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.147e-06 Time for diagonalization ... 0.013 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.022 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18881 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 18881 Total number of batches ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 1111 Average number of shells per batch ... 81.25 (65.52%) Average number of basis functions per batch ... 198.70 (65.79%) Average number of large shells per batch ... 64.33 (79.17%) Average number of large basis fcns per batch ... 155.68 (78.35%) Maximum spatial batch extension ... 18.82, 15.98, 22.44 au Average spatial batch extension ... 0.40, 0.38, 0.42 au Time for grid setup = 0.075 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 7001 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 7001 Total number of batches ... 118 Average number of points per batch ... 59 Average number of grid points per atom ... 412 Average number of shells per batch ... 83.56 (67.39%) Average number of basis functions per batch ... 206.94 (68.52%) Average number of large shells per batch ... 67.25 (80.48%) Average number of large basis fcns per batch ... 164.62 (79.55%) Maximum spatial batch extension ... 15.09, 11.67, 14.37 au Average spatial batch extension ... 0.48, 0.44, 0.52 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8891 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8891 Total number of batches ... 145 Average number of points per batch ... 61 Average number of grid points per atom ... 523 Average number of shells per batch ... 82.40 (66.45%) Average number of basis functions per batch ... 202.20 (66.95%) Average number of large shells per batch ... 64.70 (78.52%) Average number of large basis fcns per batch ... 156.90 (77.60%) Maximum spatial batch extension ... 16.07, 12.86, 18.52 au Average spatial batch extension ... 0.50, 0.46, 0.56 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16471 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 16471 Total number of batches ... 265 Average number of points per batch ... 62 Average number of grid points per atom ... 969 Average number of shells per batch ... 82.83 (66.80%) Average number of basis functions per batch ... 202.49 (67.05%) Average number of large shells per batch ... 65.51 (79.10%) Average number of large basis fcns per batch ... 158.89 (78.47%) Maximum spatial batch extension ... 17.75, 16.70, 20.10 au Average spatial batch extension ... 0.40, 0.39, 0.41 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.274 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 529 GEPOL Volume ... 1003.7106 GEPOL Surface-area ... 565.5531 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -309.73185723 -309.7318572319 0.000330 0.000330 0.000242 0.000005 *** Restarting incremental Fock matrix formation *** 1 -309.73186014 -0.0000029080 0.000298 0.000787 0.002173 0.000044 2 -309.73187317 -0.0000130266 0.000041 0.000156 0.000165 0.000004 3 -309.73187317 -0.0000000018 0.000079 0.000122 0.000039 0.000001 4 -309.73187329 -0.0000001244 0.000014 0.000051 0.000045 0.000001 5 -309.73187329 0.0000000001 0.000014 0.000027 0.000014 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73308 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 73308 Total number of batches ... 1155 Average number of points per batch ... 63 Average number of grid points per atom ... 4312 Average number of shells per batch ... 77.38 (62.41%) Average number of basis functions per batch ... 188.21 (62.32%) Average number of large shells per batch ... 60.28 (77.90%) Average number of large basis fcns per batch ... 145.12 (77.11%) Maximum spatial batch extension ... 15.19, 17.68, 15.45 au Average spatial batch extension ... 0.26, 0.25, 0.26 au Final grid set up in 0.4 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000177200 Integrated number of electrons ... 57.999887707 Previous integrated no of electrons ... 57.999998345 Old exchange energy = -5.210927952 Eh New exchange energy = -5.210948838 Eh Exchange energy change after final integration = -0.000020886 Eh Total energy after final integration = -309.732071389 Eh Final COS-X integration done in = 2.974 sec Total Energy : -309.73207139 Eh -8428.23815 eV Last Energy change ... -1.1524e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.5511e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhide.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 19 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.732071389361 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 17 Basis set dimensions ... 302 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000582078 0.000065333 -0.000225757 2 C : 0.000050974 -0.000809733 0.000060820 3 H : -0.000087709 -0.000058520 0.000909747 4 H : -0.000133810 0.000845507 -0.000041889 5 H : 0.000461847 -0.000168541 0.000400150 6 H : -0.000092977 0.000430027 -0.000388151 7 C : -0.000353978 -0.000138783 0.001180644 8 C : -0.000226006 -0.000457491 -0.000156951 9 H : -0.000017063 -0.000053546 0.000191774 10 C : -0.000016145 -0.000031603 -0.000025890 11 H : -0.000125005 0.000024469 0.000078946 12 C : -0.000008643 0.000134886 0.000014634 13 H : -0.000065002 0.000057047 -0.000078321 14 C : -0.000204293 0.000003038 -0.000104995 15 H : -0.000035875 0.000101774 -0.000040494 16 H : 0.000037360 -0.000000664 0.000069618 17 C : 0.000318050 0.000154145 0.000092149 Difference to translation invariance: : -0.0010803540 0.0000973458 0.0019360350 Norm of the cartesian gradient ... 0.0023454183 RMS gradient ... 0.0003284243 MAX gradient ... 0.0011806441 ------- TIMINGS ------- Total SCF gradient time ... 6.118 sec One electron gradient .... 0.065 sec ( 1.1%) Prescreening matrices .... 0.125 sec ( 2.0%) RI-J Coulomb gradient .... 0.562 sec ( 9.2%) COSX gradient .... 3.022 sec ( 49.4%) XC gradient .... 1.644 sec ( 26.9%) CPCM gradient .... 0.309 sec ( 5.0%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.2%) Potential .... 0.300 sec ( 4.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 17 Number of internal coordinates .... 78 Current Energy .... -309.732071389 Eh Current gradient norm .... 0.002345418 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999769384 Lowest eigenvalues of augmented Hessian: -0.000025277 0.006341462 0.016205381 0.020750338 0.022507366 Length of the computed step .... 0.021480037 The final length of the internal step .... 0.021480037 Converting the step to cartesian space: Initial RMS(Int)= 0.0024321352 Transforming coordinates: Iter 0: RMS(Cart)= 0.0040251878 RMS(Int)= 0.0024313050 Iter 1: RMS(Cart)= 0.0000146802 RMS(Int)= 0.0000122561 Iter 2: RMS(Cart)= 0.0000001350 RMS(Int)= 0.0000001005 Iter 3: RMS(Cart)= 0.0000000012 RMS(Int)= 0.0000000010 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000186849 0.0000050000 NO RMS gradient 0.0002184927 0.0001000000 NO MAX gradient 0.0007697313 0.0003000000 NO RMS step 0.0024321352 0.0020000000 NO MAX step 0.0107417948 0.0040000000 NO ........................................................ Max(Bonds) 0.0012 Max(Angles) 0.38 Max(Dihed) 0.62 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4906 0.000629 0.0012 1.4918 2. B(H 2,C 1) 1.0948 0.000018 0.0001 1.0949 3. B(H 3,C 1) 1.0982 0.000062 -0.0003 1.0980 4. B(H 4,C 1) 1.1053 0.000103 -0.0002 1.1051 5. B(H 5,C 0) 1.0873 0.000002 -0.0001 1.0872 6. B(C 6,C 0) 1.3826 -0.000103 0.0001 1.3827 7. B(C 7,C 6) 1.4403 -0.000583 -0.0005 1.4398 8. B(H 8,C 7) 1.0850 0.000060 0.0000 1.0850 9. B(C 9,C 7) 1.3796 -0.000056 -0.0000 1.3796 10. B(H 10,C 9) 1.0880 0.000010 -0.0000 1.0880 11. B(C 11,C 9) 1.3945 -0.000035 0.0001 1.3947 12. B(H 12,C 11) 1.0832 -0.000009 0.0000 1.0832 13. B(C 13,C 11) 1.4027 0.000014 -0.0001 1.4026 14. B(H 14,C 13) 1.0877 -0.000013 -0.0000 1.0877 15. B(C 16,C 6) 1.4399 -0.000287 -0.0005 1.4394 16. B(C 16,H 15) 1.0875 0.000007 -0.0000 1.0875 17. B(C 16,C 13) 1.3720 0.000096 0.0002 1.3721 18. A(C 1,C 0,H 5) 117.35 0.000155 0.10 117.44 19. A(C 1,C 0,C 6) 124.92 -0.000038 -0.13 124.79 20. A(H 5,C 0,C 6) 117.62 -0.000111 0.08 117.70 21. A(C 0,C 1,H 2) 111.47 0.000280 -0.26 111.21 22. A(H 3,C 1,H 4) 104.76 -0.000525 0.38 105.14 23. A(C 0,C 1,H 3) 112.38 -0.000122 0.06 112.44 24. A(H 2,C 1,H 3) 106.41 -0.000016 0.02 106.44 25. A(H 2,C 1,H 4) 105.77 -0.000220 -0.04 105.73 26. A(C 0,C 1,H 4) 115.35 0.000525 -0.13 115.22 27. A(C 7,C 6,C 16) 113.47 0.000102 0.06 113.53 28. A(C 0,C 6,C 7) 124.40 0.000031 -0.07 124.34 29. A(C 0,C 6,C 16) 122.13 -0.000133 0.00 122.13 30. A(H 8,C 7,C 9) 118.58 0.000040 0.01 118.58 31. A(C 6,C 7,C 9) 122.44 0.000042 -0.01 122.43 32. A(C 6,C 7,H 8) 118.99 -0.000082 -0.00 118.99 33. A(C 7,C 9,C 11) 122.32 0.000007 -0.04 122.28 34. A(C 7,C 9,H 10) 118.46 0.000020 0.01 118.47 35. A(H 10,C 9,C 11) 119.22 -0.000027 0.03 119.25 36. A(H 12,C 11,C 13) 121.56 0.000012 -0.04 121.51 37. A(C 9,C 11,C 13) 116.84 -0.000050 0.03 116.87 38. A(C 9,C 11,H 12) 121.60 0.000039 0.01 121.61 39. A(H 14,C 13,C 16) 118.59 0.000116 0.03 118.62 40. A(C 11,C 13,C 16) 121.89 -0.000144 -0.01 121.88 41. A(C 11,C 13,H 14) 119.51 0.000029 -0.02 119.50 42. A(C 13,C 16,H 15) 119.06 0.000044 0.07 119.13 43. A(C 6,C 16,H 15) 117.90 -0.000088 -0.03 117.87 44. A(C 6,C 16,C 13) 123.03 0.000044 -0.04 123.00 45. D(H 2,C 1,C 0,H 5) -28.41 -0.000570 0.51 -27.90 46. D(H 3,C 1,C 0,H 5) -147.77 -0.000660 0.62 -147.16 47. D(H 4,C 1,C 0,H 5) 92.23 -0.000256 0.16 92.38 48. D(H 3,C 1,C 0,C 6) 36.26 -0.000770 0.45 36.70 49. D(H 2,C 1,C 0,C 6) 155.62 -0.000680 0.34 155.96 50. D(H 4,C 1,C 0,C 6) -83.74 -0.000365 -0.01 -83.75 51. D(C 7,C 6,C 0,C 1) -0.40 0.000034 0.14 -0.26 52. D(C 16,C 6,C 0,C 1) 179.52 0.000011 0.11 179.64 53. D(C 16,C 6,C 0,H 5) 3.56 -0.000109 -0.04 3.52 54. D(C 7,C 6,C 0,H 5) -176.36 -0.000086 -0.01 -176.38 55. D(C 9,C 7,C 6,C 16) 1.24 -0.000017 -0.13 1.11 56. D(H 8,C 7,C 6,C 16) -178.68 -0.000011 -0.12 -178.81 57. D(H 8,C 7,C 6,C 0) 1.25 -0.000033 -0.16 1.09 58. D(C 9,C 7,C 6,C 0) -178.83 -0.000038 -0.16 -178.99 59. D(H 10,C 9,C 7,C 6) 179.76 -0.000003 0.02 179.78 60. D(C 11,C 9,C 7,H 8) 179.07 0.000003 0.03 179.11 61. D(C 11,C 9,C 7,C 6) -0.85 0.000009 0.04 -0.81 62. D(H 10,C 9,C 7,H 8) -0.32 -0.000008 0.02 -0.30 63. D(C 13,C 11,C 9,H 10) 179.41 0.000019 0.08 179.49 64. D(C 13,C 11,C 9,C 7) 0.02 0.000006 0.07 0.09 65. D(H 12,C 11,C 9,H 10) -0.15 0.000003 -0.01 -0.16 66. D(H 12,C 11,C 9,C 7) -179.55 -0.000009 -0.02 -179.57 67. D(C 16,C 13,C 11,H 12) 179.87 0.000002 0.03 179.90 68. D(C 16,C 13,C 11,C 9) 0.31 -0.000014 -0.06 0.24 69. D(H 14,C 13,C 11,H 12) -0.04 -0.000004 0.01 -0.03 70. D(H 14,C 13,C 11,C 9) -179.61 -0.000020 -0.08 -179.69 71. D(H 15,C 16,C 6,C 7) 179.72 0.000020 0.12 179.84 72. D(H 15,C 16,C 6,C 0) -0.22 0.000041 0.15 -0.07 73. D(C 13,C 16,C 6,C 7) -0.92 0.000010 0.13 -0.79 74. D(C 6,C 16,C 13,C 11) 0.18 0.000004 -0.04 0.14 75. D(C 13,C 16,C 6,C 0) 179.15 0.000031 0.16 179.31 76. D(H 15,C 16,C 13,H 14) -0.54 -0.000001 -0.02 -0.56 77. D(H 15,C 16,C 13,C 11) 179.54 -0.000007 -0.03 179.51 78. D(C 6,C 16,C 13,H 14) -179.90 0.000009 -0.03 -179.93 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 18 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.321333 0.474578 -0.637153 C 1.051575 0.831938 -0.175661 H 1.703149 -0.047702 -0.152301 H 1.057021 1.249661 0.839737 H 1.578041 1.578372 -0.797658 H -0.419625 -0.379857 -1.302159 C -1.464614 1.194292 -0.342744 C -1.487499 2.390574 0.458105 H -0.553427 2.777867 0.851546 C -2.655267 3.067069 0.744346 H -2.598262 3.962847 1.359149 C -3.895660 2.648240 0.263580 H -4.805054 3.191640 0.489422 C -3.910010 1.493826 -0.532919 H -4.853788 1.132109 -0.934700 H -2.826293 -0.093318 -1.440938 C -2.762386 0.800884 -0.825393 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.607231 0.896822 -1.204045 1 C 6.0000 0 12.011 1.987188 1.572136 -0.331951 2 H 1.0000 0 1.008 3.218485 -0.090145 -0.287806 3 H 1.0000 0 1.008 1.997481 2.361518 1.586874 4 H 1.0000 0 1.008 2.982066 2.982691 -1.507355 5 H 1.0000 0 1.008 -0.792976 -0.717826 -2.460723 6 C 6.0000 0 12.011 -2.767719 2.256885 -0.647692 7 C 6.0000 0 12.011 -2.810965 4.517531 0.865692 8 H 1.0000 0 1.008 -1.045826 5.249408 1.609189 9 C 6.0000 0 12.011 -5.017727 5.795920 1.406610 10 H 1.0000 0 1.008 -4.910003 7.488695 2.568419 11 C 6.0000 0 12.011 -7.361731 5.004448 0.498095 12 H 1.0000 0 1.008 -9.080235 6.031326 0.924873 13 C 6.0000 0 12.011 -7.388849 2.822921 -1.007070 14 H 1.0000 0 1.008 -9.172330 2.139376 -1.766327 15 H 1.0000 0 1.008 -5.340919 -0.176345 -2.722978 16 C 6.0000 0 12.011 -5.220153 1.513452 -1.559767 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.491829912880 0.00000000 0.00000000 H 2 1 0 1.094925947638 111.21090496 0.00000000 H 2 1 3 1.097978318611 112.44396124 240.74436342 H 2 1 3 1.105083927750 115.22116295 120.28521756 H 1 2 3 1.087176510934 117.43150363 332.09415664 C 1 2 3 1.382663246044 124.77782107 155.96317812 C 7 1 2 1.439782080436 124.33804297 359.74396520 H 8 7 1 1.085025804739 118.98544572 1.09353070 C 8 7 1 1.379587173195 122.43150718 181.00984069 H 10 8 7 1.087957309509 118.46610313 179.78139391 C 10 8 7 1.394678847410 122.27902624 359.18947998 H 12 10 8 1.083182818757 121.61139678 180.43159577 C 12 10 8 1.402600633921 116.87334613 0.08490976 H 14 12 10 1.087650465598 119.49659044 180.31490355 H 14 12 10 2.125550929167 148.42395444 0.66090927 C 16 14 12 1.087463548219 34.32619916 359.20959217 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.819149973735 0.00000000 0.00000000 H 2 1 0 2.069110177960 111.21090496 0.00000000 H 2 1 3 2.074878323158 112.44396124 240.74436342 H 2 1 3 2.088305978446 115.22116295 120.28521756 H 1 2 3 2.054465864897 117.43150363 332.09415664 C 1 2 3 2.612854870462 124.77782107 155.96317812 C 7 1 2 2.720793824552 124.33804297 359.74396520 H 8 7 1 2.050401619193 118.98544572 1.09353070 C 8 7 1 2.607041935210 122.43150718 181.00984069 H 10 8 7 2.055941360370 118.46610313 179.78139391 C 10 8 7 2.635561066378 122.27902624 359.18947998 H 12 10 8 2.046918880420 121.61139678 180.43159577 C 12 10 8 2.650531073375 116.87334613 0.08490976 H 14 12 10 2.055361509413 119.49659044 180.31490355 H 14 12 10 4.016709139828 148.42395444 0.66090927 C 16 14 12 2.055008286757 34.32619916 359.20959217 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.133e-06 Time for diagonalization ... 0.015 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.024 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18879 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 18879 Total number of batches ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 1111 Average number of shells per batch ... 81.67 (65.87%) Average number of basis functions per batch ... 200.12 (66.27%) Average number of large shells per batch ... 64.80 (79.34%) Average number of large basis fcns per batch ... 157.10 (78.50%) Maximum spatial batch extension ... 18.82, 15.98, 22.53 au Average spatial batch extension ... 0.40, 0.36, 0.39 au Time for grid setup = 0.074 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 7001 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 7001 Total number of batches ... 118 Average number of points per batch ... 59 Average number of grid points per atom ... 412 Average number of shells per batch ... 84.00 (67.74%) Average number of basis functions per batch ... 207.25 (68.63%) Average number of large shells per batch ... 67.19 (79.99%) Average number of large basis fcns per batch ... 164.44 (79.34%) Maximum spatial batch extension ... 15.09, 11.67, 14.38 au Average spatial batch extension ... 0.48, 0.44, 0.51 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8889 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8889 Total number of batches ... 145 Average number of points per batch ... 61 Average number of grid points per atom ... 523 Average number of shells per batch ... 82.30 (66.37%) Average number of basis functions per batch ... 201.90 (66.85%) Average number of large shells per batch ... 64.85 (78.80%) Average number of large basis fcns per batch ... 157.25 (77.89%) Maximum spatial batch extension ... 16.07, 12.87, 18.53 au Average spatial batch extension ... 0.48, 0.43, 0.52 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16475 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 16475 Total number of batches ... 265 Average number of points per batch ... 62 Average number of grid points per atom ... 969 Average number of shells per batch ... 82.97 (66.91%) Average number of basis functions per batch ... 203.03 (67.23%) Average number of large shells per batch ... 65.57 (79.03%) Average number of large basis fcns per batch ... 159.00 (78.31%) Maximum spatial batch extension ... 17.75, 16.69, 20.11 au Average spatial batch extension ... 0.39, 0.38, 0.41 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.287 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 528 GEPOL Volume ... 1003.5217 GEPOL Surface-area ... 565.3375 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -309.7318734108 0.000000000000 0.00015297 0.00000309 0.0003670 0.000655624 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -309.73187647 -0.0000030635 0.000331 0.000331 0.000294 0.000006 *** Restarting incremental Fock matrix formation *** 2 -309.73188145 -0.0000049775 0.000265 0.000354 0.001090 0.000022 3 -309.73189027 -0.0000088200 0.000033 0.000277 0.000109 0.000003 4 -309.73189014 0.0000001325 0.000062 0.000200 0.000045 0.000001 5 -309.73189038 -0.0000002424 0.000010 0.000055 0.000024 0.000000 6 -309.73189038 0.0000000050 0.000012 0.000033 0.000009 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73306 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.2 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 73306 Total number of batches ... 1155 Average number of points per batch ... 63 Average number of grid points per atom ... 4312 Average number of shells per batch ... 77.08 (62.16%) Average number of basis functions per batch ... 187.19 (61.98%) Average number of large shells per batch ... 59.98 (77.81%) Average number of large basis fcns per batch ... 144.34 (77.11%) Maximum spatial batch extension ... 15.19, 17.68, 15.45 au Average spatial batch extension ... 0.26, 0.26, 0.26 au Final grid set up in 0.4 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000171168 Integrated number of electrons ... 57.999882335 Previous integrated no of electrons ... 57.999973930 Old exchange energy = -5.210950700 Eh New exchange energy = -5.210971777 Eh Exchange energy change after final integration = -0.000021077 Eh Total energy after final integration = -309.732082631 Eh Final COS-X integration done in = 2.976 sec Total Energy : -309.73208263 Eh -8428.23845 eV Last Energy change ... -9.6373e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.9960e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhide.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 21 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.732082631371 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 17 Basis set dimensions ... 302 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000893706 -0.000428075 -0.000784565 2 C : 0.000575227 0.000385881 0.000946127 3 H : -0.000245683 -0.000192933 0.000789871 4 H : -0.000224169 0.000517586 0.000062360 5 H : 0.000403356 -0.000450365 -0.000013424 6 H : -0.000154194 0.000465395 -0.000383151 7 C : -0.000722079 0.000156881 0.001415469 8 C : -0.000135580 -0.000759889 -0.000373839 9 H : 0.000001628 -0.000066340 0.000215974 10 C : 0.000060834 0.000095447 0.000070406 11 H : -0.000093587 0.000012756 0.000079289 12 C : 0.000042526 -0.000003350 -0.000101650 13 H : -0.000093495 0.000023788 -0.000098920 14 C : -0.000347547 0.000154718 -0.000028617 15 H : -0.000047339 0.000128180 -0.000023695 16 H : 0.000140352 -0.000012014 0.000107775 17 C : 0.000647305 0.000056710 0.000075087 Difference to translation invariance: : -0.0010861511 0.0000843768 0.0019544961 Norm of the cartesian gradient ... 0.0029653564 RMS gradient ... 0.0004152329 MAX gradient ... 0.0014154693 ------- TIMINGS ------- Total SCF gradient time ... 6.109 sec One electron gradient .... 0.064 sec ( 1.1%) Prescreening matrices .... 0.125 sec ( 2.0%) RI-J Coulomb gradient .... 0.566 sec ( 9.3%) COSX gradient .... 3.019 sec ( 49.4%) XC gradient .... 1.657 sec ( 27.1%) CPCM gradient .... 0.309 sec ( 5.1%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.1%) Potential .... 0.300 sec ( 4.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 17 Number of internal coordinates .... 78 Current Energy .... -309.732082631 Eh Current gradient norm .... 0.002965356 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999703231 Lowest eigenvalues of augmented Hessian: -0.000025217 0.006301654 0.016295355 0.020615939 0.022644490 Length of the computed step .... 0.024368040 The final length of the internal step .... 0.024368040 Converting the step to cartesian space: Initial RMS(Int)= 0.0027591372 Transforming coordinates: Iter 0: RMS(Cart)= 0.0041610660 RMS(Int)= 0.0027587203 Iter 1: RMS(Cart)= 0.0000198130 RMS(Int)= 0.0000160898 Iter 2: RMS(Cart)= 0.0000002041 RMS(Int)= 0.0000001457 Iter 3: RMS(Cart)= 0.0000000021 RMS(Int)= 0.0000000018 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000112420 0.0000050000 NO RMS gradient 0.0002619246 0.0001000000 NO MAX gradient 0.0010774953 0.0003000000 NO RMS step 0.0027591372 0.0020000000 NO MAX step 0.0127565347 0.0040000000 NO ........................................................ Max(Bonds) 0.0005 Max(Angles) 0.41 Max(Dihed) 0.73 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4918 0.001077 0.0005 1.4923 2. B(H 2,C 1) 1.0949 0.000024 0.0001 1.0950 3. B(H 3,C 1) 1.0980 0.000022 -0.0002 1.0977 4. B(H 4,C 1) 1.1051 0.000120 -0.0003 1.1048 5. B(H 5,C 0) 1.0872 -0.000024 -0.0001 1.0871 6. B(C 6,C 0) 1.3827 -0.000205 0.0001 1.3827 7. B(C 7,C 6) 1.4398 -0.000936 0.0002 1.4400 8. B(H 8,C 7) 1.0850 0.000080 -0.0001 1.0850 9. B(C 9,C 7) 1.3796 -0.000096 0.0001 1.3797 10. B(H 10,C 9) 1.0880 0.000003 -0.0000 1.0879 11. B(C 11,C 9) 1.3947 0.000069 0.0001 1.3947 12. B(H 12,C 11) 1.0832 -0.000006 0.0000 1.0832 13. B(C 13,C 11) 1.4026 -0.000072 -0.0001 1.4025 14. B(H 14,C 13) 1.0877 -0.000018 0.0000 1.0877 15. B(C 16,C 6) 1.4394 -0.000626 -0.0001 1.4394 16. B(C 16,H 15) 1.0875 -0.000011 -0.0000 1.0874 17. B(C 16,C 13) 1.3721 0.000228 0.0000 1.3722 18. A(C 1,C 0,H 5) 117.43 0.000430 0.01 117.44 19. A(C 1,C 0,C 6) 124.78 -0.000450 -0.09 124.69 20. A(H 5,C 0,C 6) 117.68 0.000027 0.06 117.74 21. A(C 0,C 1,H 2) 111.21 -0.000086 -0.27 110.94 22. A(H 3,C 1,H 4) 105.14 -0.000071 0.41 105.55 23. A(C 0,C 1,H 3) 112.44 -0.000065 0.08 112.53 24. A(H 2,C 1,H 3) 106.44 0.000063 0.01 106.45 25. A(H 2,C 1,H 4) 105.73 -0.000100 -0.03 105.70 26. A(C 0,C 1,H 4) 115.22 0.000249 -0.17 115.05 27. A(C 7,C 6,C 16) 113.53 0.000338 0.03 113.57 28. A(C 0,C 6,C 7) 124.34 -0.000175 -0.06 124.27 29. A(C 0,C 6,C 16) 122.13 -0.000163 0.03 122.16 30. A(H 8,C 7,C 9) 118.58 0.000054 -0.00 118.58 31. A(C 6,C 7,C 9) 122.43 0.000032 -0.01 122.42 32. A(C 6,C 7,H 8) 118.99 -0.000086 0.01 119.00 33. A(C 7,C 9,C 11) 122.28 -0.000112 -0.03 122.25 34. A(C 7,C 9,H 10) 118.47 0.000046 0.00 118.47 35. A(H 10,C 9,C 11) 119.25 0.000067 0.02 119.27 36. A(H 12,C 11,C 13) 121.51 -0.000065 -0.03 121.48 37. A(C 9,C 11,C 13) 116.87 0.000007 0.03 116.90 38. A(C 9,C 11,H 12) 121.61 0.000058 0.00 121.61 39. A(H 14,C 13,C 16) 118.62 0.000181 0.01 118.63 40. A(C 11,C 13,C 16) 121.88 -0.000207 0.01 121.89 41. A(C 11,C 13,H 14) 119.50 0.000026 -0.02 119.48 42. A(C 13,C 16,H 15) 119.13 0.000204 0.03 119.16 43. A(C 6,C 16,H 15) 117.87 -0.000146 -0.00 117.87 44. A(C 6,C 16,C 13) 123.00 -0.000058 -0.03 122.96 45. D(H 2,C 1,C 0,H 5) -27.91 -0.000500 0.62 -27.29 46. D(H 3,C 1,C 0,H 5) -147.16 -0.000477 0.73 -146.43 47. D(H 4,C 1,C 0,H 5) 92.38 -0.000519 0.24 92.62 48. D(H 3,C 1,C 0,C 6) 36.71 -0.000602 0.61 37.32 49. D(H 2,C 1,C 0,C 6) 155.96 -0.000625 0.49 156.46 50. D(H 4,C 1,C 0,C 6) -83.75 -0.000643 0.12 -83.63 51. D(C 7,C 6,C 0,C 1) -0.26 0.000067 0.08 -0.18 52. D(C 16,C 6,C 0,C 1) 179.64 0.000035 0.11 179.75 53. D(C 16,C 6,C 0,H 5) 3.52 -0.000104 -0.01 3.51 54. D(C 7,C 6,C 0,H 5) -176.38 -0.000072 -0.03 -176.41 55. D(C 9,C 7,C 6,C 16) 1.11 -0.000025 -0.06 1.05 56. D(H 8,C 7,C 6,C 16) -178.81 -0.000022 -0.06 -178.87 57. D(H 8,C 7,C 6,C 0) 1.09 -0.000051 -0.03 1.06 58. D(C 9,C 7,C 6,C 0) -178.99 -0.000055 -0.03 -179.02 59. D(H 10,C 9,C 7,C 6) 179.78 -0.000001 0.02 179.80 60. D(C 11,C 9,C 7,H 8) 179.11 0.000009 0.02 179.13 61. D(C 11,C 9,C 7,C 6) -0.81 0.000012 0.02 -0.79 62. D(H 10,C 9,C 7,H 8) -0.30 -0.000005 0.02 -0.28 63. D(C 13,C 11,C 9,H 10) 179.49 0.000028 0.02 179.51 64. D(C 13,C 11,C 9,C 7) 0.08 0.000014 0.02 0.11 65. D(H 12,C 11,C 9,H 10) -0.16 -0.000000 -0.01 -0.17 66. D(H 12,C 11,C 9,C 7) -179.57 -0.000014 -0.00 -179.57 67. D(C 16,C 13,C 11,H 12) 179.90 0.000005 0.01 179.91 68. D(C 16,C 13,C 11,C 9) 0.24 -0.000023 -0.02 0.23 69. D(H 14,C 13,C 11,H 12) -0.03 -0.000003 0.02 -0.02 70. D(H 14,C 13,C 11,C 9) -179.69 -0.000031 -0.01 -179.70 71. D(H 15,C 16,C 6,C 7) 179.84 0.000033 0.03 179.87 72. D(H 15,C 16,C 6,C 0) -0.07 0.000062 0.00 -0.07 73. D(C 13,C 16,C 6,C 7) -0.78 0.000019 0.07 -0.72 74. D(C 6,C 16,C 13,C 11) 0.14 0.000003 -0.03 0.11 75. D(C 13,C 16,C 6,C 0) 179.31 0.000047 0.04 179.35 76. D(H 15,C 16,C 13,H 14) -0.56 -0.000006 0.00 -0.56 77. D(H 15,C 16,C 13,C 11) 179.51 -0.000013 0.01 179.52 78. D(C 6,C 16,C 13,H 14) -179.93 0.000011 -0.04 -179.97 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 19 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.321097 0.474870 -0.637488 C 1.051023 0.834235 -0.173585 H 1.702501 -0.045790 -0.159694 H 1.057128 1.241573 0.845752 H 1.573654 1.583330 -0.795032 H -0.417649 -0.380463 -1.301452 C -1.464895 1.193984 -0.343368 C -1.486959 2.390674 0.457260 H -0.552758 2.777656 0.850528 C -2.654473 3.067795 0.743368 H -2.597082 3.963919 1.357568 C -3.894888 2.648622 0.262796 H -4.804353 3.192111 0.488278 C -3.909940 1.493565 -0.532525 H -4.854135 1.132088 -0.933581 H -2.826738 -0.094928 -1.439657 C -2.762769 0.799779 -0.824907 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.606786 0.897374 -1.204678 1 C 6.0000 0 12.011 1.986146 1.576476 -0.328029 2 H 1.0000 0 1.008 3.217260 -0.086530 -0.301779 3 H 1.0000 0 1.008 1.997683 2.346234 1.598240 4 H 1.0000 0 1.008 2.973775 2.992060 -1.502392 5 H 1.0000 0 1.008 -0.789241 -0.718971 -2.459389 6 C 6.0000 0 12.011 -2.768251 2.256302 -0.648871 7 C 6.0000 0 12.011 -2.809945 4.517720 0.864097 8 H 1.0000 0 1.008 -1.044561 5.249009 1.607265 9 C 6.0000 0 12.011 -5.016227 5.797292 1.404762 10 H 1.0000 0 1.008 -4.907774 7.490721 2.565431 11 C 6.0000 0 12.011 -7.360271 5.005170 0.496612 12 H 1.0000 0 1.008 -9.078912 6.032215 0.922711 13 C 6.0000 0 12.011 -7.388717 2.822428 -1.006326 14 H 1.0000 0 1.008 -9.172987 2.139336 -1.764212 15 H 1.0000 0 1.008 -5.341761 -0.179387 -2.720558 16 C 6.0000 0 12.011 -5.220876 1.511364 -1.558848 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.492335104434 0.00000000 0.00000000 H 2 1 0 1.095015843377 110.94288220 0.00000000 H 2 1 3 1.097729711080 112.52759438 240.86002805 H 2 1 3 1.104754011429 115.04851520 119.91415120 H 1 2 3 1.087090309204 117.45127690 332.70764519 C 1 2 3 1.382716704660 124.69546490 156.45682006 C 7 1 2 1.439986132890 124.27358202 359.82449583 H 8 7 1 1.084963312037 118.99633072 1.05920908 C 8 7 1 1.379651957618 122.42093969 180.97631598 H 10 8 7 1.087921560103 118.47019390 179.80347681 C 10 8 7 1.394734595679 122.25243299 359.20861417 H 12 10 8 1.083212843949 121.61350622 180.42790979 C 12 10 8 1.402468593677 116.90179111 0.10886696 H 14 12 10 1.087665295717 119.48084055 180.30359099 H 14 12 10 2.125917207835 148.41848694 0.63349021 C 16 14 12 1.087433014203 34.30724555 359.22524288 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.820104647416 0.00000000 0.00000000 H 2 1 0 2.069280056287 110.94288220 0.00000000 H 2 1 3 2.074408523010 112.52759438 240.86002805 H 2 1 3 2.087682526951 115.04851520 119.91415120 H 1 2 3 2.054302967235 117.45127690 332.70764519 C 1 2 3 2.612955892605 124.69546490 156.45682006 C 7 1 2 2.721179427806 124.27358202 359.82449583 H 8 7 1 2.050283525101 118.99633072 1.05920908 C 8 7 1 2.607164360026 122.42093969 180.97631598 H 10 8 7 2.055873803783 118.47019390 179.80347681 C 10 8 7 2.635666415338 122.25243299 359.20861417 H 12 10 8 2.046975619809 121.61350622 180.42790979 C 12 10 8 2.650281553475 116.90179111 0.10886696 H 14 12 10 2.055389534275 119.48084055 180.30359099 H 14 12 10 4.017401306198 148.41848694 0.63349021 C 16 14 12 2.054950585829 34.30724555 359.22524288 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.133e-06 Time for diagonalization ... 0.015 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.024 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18879 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 18879 Total number of batches ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 1111 Average number of shells per batch ... 81.55 (65.77%) Average number of basis functions per batch ... 199.75 (66.14%) Average number of large shells per batch ... 64.60 (79.22%) Average number of large basis fcns per batch ... 156.35 (78.27%) Maximum spatial batch extension ... 18.82, 15.98, 22.52 au Average spatial batch extension ... 0.38, 0.37, 0.39 au Time for grid setup = 0.073 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 7002 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 7002 Total number of batches ... 118 Average number of points per batch ... 59 Average number of grid points per atom ... 412 Average number of shells per batch ... 84.06 (67.79%) Average number of basis functions per batch ... 207.44 (68.69%) Average number of large shells per batch ... 67.25 (80.00%) Average number of large basis fcns per batch ... 164.75 (79.42%) Maximum spatial batch extension ... 13.11, 11.68, 14.38 au Average spatial batch extension ... 0.46, 0.44, 0.51 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8885 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8885 Total number of batches ... 145 Average number of points per batch ... 61 Average number of grid points per atom ... 523 Average number of shells per batch ... 82.30 (66.37%) Average number of basis functions per batch ... 201.90 (66.85%) Average number of large shells per batch ... 64.85 (78.80%) Average number of large basis fcns per batch ... 157.15 (77.84%) Maximum spatial batch extension ... 16.07, 12.87, 18.53 au Average spatial batch extension ... 0.48, 0.42, 0.51 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16475 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 16475 Total number of batches ... 265 Average number of points per batch ... 62 Average number of grid points per atom ... 969 Average number of shells per batch ... 82.91 (66.87%) Average number of basis functions per batch ... 202.80 (67.15%) Average number of large shells per batch ... 65.71 (79.26%) Average number of large basis fcns per batch ... 159.49 (78.64%) Maximum spatial batch extension ... 18.98, 16.69, 20.05 au Average spatial batch extension ... 0.39, 0.38, 0.41 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.274 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 528 GEPOL Volume ... 1004.0034 GEPOL Surface-area ... 565.5272 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -309.7318861350 0.000000000000 0.00011480 0.00000253 0.0004175 0.000632425 1 -309.7318891398 -0.000003004741 0.00021637 0.00000474 0.0003766 0.000571285 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 2 -309.73189401 -0.0000048709 0.000302 0.000302 0.000341 0.000008 *** Restarting incremental Fock matrix formation *** 3 -309.73189962 -0.0000056125 0.000181 0.000245 0.000488 0.000011 4 -309.73190274 -0.0000031206 0.000024 0.000196 0.000056 0.000001 5 -309.73190267 0.0000000742 0.000044 0.000134 0.000038 0.000001 6 -309.73190279 -0.0000001210 0.000006 0.000031 0.000010 0.000000 7 -309.73190279 0.0000000049 0.000009 0.000022 0.000006 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73303 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 73303 Total number of batches ... 1155 Average number of points per batch ... 63 Average number of grid points per atom ... 4312 Average number of shells per batch ... 77.19 (62.25%) Average number of basis functions per batch ... 187.52 (62.09%) Average number of large shells per batch ... 60.00 (77.73%) Average number of large basis fcns per batch ... 144.34 (76.97%) Maximum spatial batch extension ... 15.19, 17.68, 15.46 au Average spatial batch extension ... 0.25, 0.25, 0.26 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000171446 Integrated number of electrons ... 57.999872947 Previous integrated no of electrons ... 57.999890034 Old exchange energy = -5.210950756 Eh New exchange energy = -5.210971911 Eh Exchange energy change after final integration = -0.000021155 Eh Total energy after final integration = -309.732095394 Eh Final COS-X integration done in = 2.989 sec Total Energy : -309.73209539 Eh -8428.23880 eV Last Energy change ... -7.3224e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.4409e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhide.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 23 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.732095394346 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 17 Basis set dimensions ... 302 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000786811 -0.000734912 -0.001118568 2 C : 0.000838754 0.001456125 0.001708372 3 H : -0.000408003 -0.000331030 0.000680663 4 H : -0.000319309 0.000125649 0.000165878 5 H : 0.000247086 -0.000781552 -0.000466321 6 H : -0.000128274 0.000474493 -0.000383040 7 C : -0.000867304 0.000211361 0.001356537 8 C : 0.000035133 -0.000712994 -0.000323415 9 H : -0.000041443 -0.000055123 0.000226172 10 C : 0.000006566 0.000227111 0.000167583 11 H : -0.000070228 0.000002313 0.000067533 12 C : 0.000109207 -0.000128702 -0.000184196 13 H : -0.000114953 0.000012159 -0.000111197 14 C : -0.000337816 0.000258421 0.000060471 15 H : -0.000053575 0.000141085 -0.000032220 16 H : 0.000175280 -0.000005786 0.000109607 17 C : 0.000617618 -0.000087448 0.000048248 Difference to translation invariance: : -0.0010980723 0.0000711675 0.0019721073 Norm of the cartesian gradient ... 0.0038002719 RMS gradient ... 0.0005321445 MAX gradient ... 0.0017083718 ------- TIMINGS ------- Total SCF gradient time ... 6.121 sec One electron gradient .... 0.065 sec ( 1.1%) Prescreening matrices .... 0.125 sec ( 2.0%) RI-J Coulomb gradient .... 0.561 sec ( 9.2%) COSX gradient .... 3.028 sec ( 49.5%) XC gradient .... 1.645 sec ( 26.9%) CPCM gradient .... 0.309 sec ( 5.0%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.1%) Potential .... 0.300 sec ( 4.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 17 Number of internal coordinates .... 78 Current Energy .... -309.732095394 Eh Current gradient norm .... 0.003800272 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999351366 Lowest eigenvalues of augmented Hessian: -0.000034708 0.006225717 0.016311138 0.018907028 0.021889774 Length of the computed step .... 0.036035131 The final length of the internal step .... 0.036035131 Converting the step to cartesian space: Initial RMS(Int)= 0.0040801751 Transforming coordinates: Iter 0: RMS(Cart)= 0.0060707786 RMS(Int)= 0.0040789161 Iter 1: RMS(Cart)= 0.0000411165 RMS(Int)= 0.0000334849 Iter 2: RMS(Cart)= 0.0000005957 RMS(Int)= 0.0000004116 Iter 3: RMS(Cart)= 0.0000000084 RMS(Int)= 0.0000000071 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000127630 0.0000050000 NO RMS gradient 0.0002872663 0.0001000000 NO MAX gradient 0.0010868633 0.0003000000 NO RMS step 0.0040801751 0.0020000000 NO MAX step 0.0183786918 0.0040000000 NO ........................................................ Max(Bonds) 0.0008 Max(Angles) 0.45 Max(Dihed) 1.05 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4923 0.001087 -0.0002 1.4921 2. B(H 2,C 1) 1.0950 0.000031 0.0001 1.0951 3. B(H 3,C 1) 1.0977 -0.000037 -0.0002 1.0976 4. B(H 4,C 1) 1.1048 0.000078 -0.0004 1.1044 5. B(H 5,C 0) 1.0871 -0.000034 -0.0000 1.0871 6. B(C 6,C 0) 1.3827 -0.000164 0.0000 1.3827 7. B(C 7,C 6) 1.4400 -0.000812 0.0008 1.4408 8. B(H 8,C 7) 1.0850 0.000051 -0.0001 1.0849 9. B(C 9,C 7) 1.3797 -0.000059 0.0001 1.3798 10. B(H 10,C 9) 1.0879 -0.000011 -0.0000 1.0879 11. B(C 11,C 9) 1.3947 0.000105 -0.0000 1.3947 12. B(H 12,C 11) 1.0832 0.000003 0.0000 1.0832 13. B(C 13,C 11) 1.4025 -0.000133 -0.0001 1.4024 14. B(H 14,C 13) 1.0877 -0.000015 0.0000 1.0877 15. B(C 16,C 6) 1.4394 -0.000654 0.0003 1.4397 16. B(C 16,H 15) 1.0874 -0.000019 -0.0000 1.0874 17. B(C 16,C 13) 1.3722 0.000239 -0.0001 1.3721 18. A(C 1,C 0,H 5) 117.45 0.000521 -0.07 117.38 19. A(C 1,C 0,C 6) 124.70 -0.000677 -0.04 124.66 20. A(H 5,C 0,C 6) 117.75 0.000164 0.03 117.78 21. A(C 0,C 1,H 2) 110.94 -0.000441 -0.28 110.66 22. A(H 3,C 1,H 4) 105.55 0.000468 0.45 106.00 23. A(C 0,C 1,H 3) 112.53 0.000005 0.14 112.67 24. A(H 2,C 1,H 3) 106.45 0.000124 -0.02 106.43 25. A(H 2,C 1,H 4) 105.70 0.000061 -0.08 105.62 26. A(C 0,C 1,H 4) 115.05 -0.000159 -0.18 114.87 27. A(C 7,C 6,C 16) 113.57 0.000432 0.01 113.57 28. A(C 0,C 6,C 7) 124.27 -0.000296 -0.06 124.21 29. A(C 0,C 6,C 16) 122.16 -0.000136 0.06 122.22 30. A(H 8,C 7,C 9) 118.58 0.000040 -0.00 118.58 31. A(C 6,C 7,C 9) 122.42 -0.000011 -0.02 122.41 32. A(C 6,C 7,H 8) 119.00 -0.000030 0.02 119.02 33. A(C 7,C 9,C 11) 122.25 -0.000198 -0.01 122.24 34. A(C 7,C 9,H 10) 118.47 0.000064 0.00 118.47 35. A(H 10,C 9,C 11) 119.27 0.000134 0.01 119.28 36. A(H 12,C 11,C 13) 121.48 -0.000136 -0.02 121.47 37. A(C 9,C 11,C 13) 116.90 0.000097 0.02 116.92 38. A(C 9,C 11,H 12) 121.61 0.000039 -0.01 121.61 39. A(H 14,C 13,C 16) 118.63 0.000170 -0.01 118.62 40. A(C 11,C 13,C 16) 121.89 -0.000167 0.03 121.92 41. A(C 11,C 13,H 14) 119.48 -0.000004 -0.01 119.47 42. A(C 13,C 16,H 15) 119.16 0.000287 -0.00 119.16 43. A(C 6,C 16,H 15) 117.87 -0.000133 0.03 117.90 44. A(C 6,C 16,C 13) 122.96 -0.000154 -0.03 122.94 45. D(H 2,C 1,C 0,H 5) -27.29 -0.000419 0.92 -26.37 46. D(H 3,C 1,C 0,H 5) -146.43 -0.000276 1.05 -145.38 47. D(H 4,C 1,C 0,H 5) 92.62 -0.000786 0.47 93.10 48. D(H 3,C 1,C 0,C 6) 37.32 -0.000418 0.94 38.26 49. D(H 2,C 1,C 0,C 6) 156.46 -0.000560 0.81 157.27 50. D(H 4,C 1,C 0,C 6) -83.63 -0.000928 0.36 -83.27 51. D(C 7,C 6,C 0,C 1) -0.18 0.000092 0.05 -0.13 52. D(C 16,C 6,C 0,C 1) 179.75 0.000082 0.07 179.82 53. D(C 16,C 6,C 0,H 5) 3.51 -0.000072 -0.04 3.47 54. D(C 7,C 6,C 0,H 5) -176.42 -0.000062 -0.07 -176.48 55. D(C 9,C 7,C 6,C 16) 1.05 -0.000034 0.02 1.07 56. D(H 8,C 7,C 6,C 16) -178.87 -0.000031 0.01 -178.86 57. D(H 8,C 7,C 6,C 0) 1.06 -0.000040 0.03 1.09 58. D(C 9,C 7,C 6,C 0) -179.02 -0.000043 0.04 -178.98 59. D(H 10,C 9,C 7,C 6) 179.80 0.000005 0.01 179.81 60. D(C 11,C 9,C 7,H 8) 179.13 0.000012 0.01 179.13 61. D(C 11,C 9,C 7,C 6) -0.79 0.000016 -0.00 -0.79 62. D(H 10,C 9,C 7,H 8) -0.28 0.000002 0.02 -0.26 63. D(C 13,C 11,C 9,H 10) 179.51 0.000028 -0.03 179.48 64. D(C 13,C 11,C 9,C 7) 0.11 0.000018 -0.02 0.09 65. D(H 12,C 11,C 9,H 10) -0.17 -0.000001 0.00 -0.17 66. D(H 12,C 11,C 9,C 7) -179.57 -0.000012 0.01 -179.56 67. D(C 16,C 13,C 11,H 12) 179.91 0.000004 -0.00 179.90 68. D(C 16,C 13,C 11,C 9) 0.23 -0.000026 0.03 0.25 69. D(H 14,C 13,C 11,H 12) -0.02 0.000002 0.01 -0.00 70. D(H 14,C 13,C 11,C 9) -179.70 -0.000029 0.05 -179.65 71. D(H 15,C 16,C 6,C 7) 179.87 0.000037 -0.07 179.80 72. D(H 15,C 16,C 6,C 0) -0.07 0.000046 -0.09 -0.15 73. D(C 13,C 16,C 6,C 7) -0.72 0.000029 -0.01 -0.73 74. D(C 6,C 16,C 13,C 11) 0.11 -0.000001 -0.02 0.10 75. D(C 13,C 16,C 6,C 0) 179.35 0.000038 -0.03 179.32 76. D(H 15,C 16,C 13,H 14) -0.55 -0.000009 0.03 -0.53 77. D(H 15,C 16,C 13,C 11) 179.52 -0.000012 0.04 179.57 78. D(C 6,C 16,C 13,H 14) -179.96 0.000001 -0.03 -180.00 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 20 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.320395 0.475232 -0.636381 C 1.050792 0.835767 -0.171312 H 1.702693 -0.044176 -0.171684 H 1.060204 1.228555 0.853513 H 1.568231 1.589386 -0.790917 H -0.415135 -0.381771 -1.298408 C -1.464879 1.193904 -0.343727 C -1.486667 2.392109 0.456080 H -0.552574 2.779846 0.848568 C -2.654443 3.069117 0.742048 H -2.597119 3.966003 1.355097 C -3.894753 2.648740 0.262392 H -4.804385 3.192164 0.487521 C -3.909899 1.493202 -0.532040 H -4.854277 1.131688 -0.932729 H -2.827666 -0.095703 -1.439241 C -2.763159 0.798957 -0.824521 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.605460 0.898059 -1.202586 1 C 6.0000 0 12.011 1.985710 1.579370 -0.323732 2 H 1.0000 0 1.008 3.217624 -0.083480 -0.324435 3 H 1.0000 0 1.008 2.003496 2.321633 1.612907 4 H 1.0000 0 1.008 2.963528 3.003505 -1.494617 5 H 1.0000 0 1.008 -0.784491 -0.721442 -2.453636 6 C 6.0000 0 12.011 -2.768220 2.256151 -0.649549 7 C 6.0000 0 12.011 -2.809394 4.520431 0.861866 8 H 1.0000 0 1.008 -1.044214 5.253148 1.603562 9 C 6.0000 0 12.011 -5.016170 5.799790 1.402267 10 H 1.0000 0 1.008 -4.907843 7.494659 2.560762 11 C 6.0000 0 12.011 -7.360017 5.005394 0.495849 12 H 1.0000 0 1.008 -9.078972 6.032316 0.921281 13 C 6.0000 0 12.011 -7.388639 2.821742 -1.005409 14 H 1.0000 0 1.008 -9.173254 2.138580 -1.762601 15 H 1.0000 0 1.008 -5.343514 -0.180853 -2.719772 16 C 6.0000 0 12.011 -5.221614 1.509809 -1.558119 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.492122813577 0.00000000 0.00000000 H 2 1 0 1.095113507276 110.65738070 0.00000000 H 2 1 3 1.097560122224 112.66729724 240.99053095 H 2 1 3 1.104353486157 114.87148422 119.46616073 H 1 2 3 1.087064883136 117.41245292 333.63000864 C 1 2 3 1.382742725876 124.68451026 157.26608190 C 7 1 2 1.440784802369 124.21104517 359.87026639 H 8 7 1 1.084858287213 119.01551589 1.08990140 C 8 7 1 1.379788568730 122.40495038 181.01591088 H 10 8 7 1.087897087137 118.47052206 179.81222710 C 10 8 7 1.394688165149 122.24174683 359.20533077 H 12 10 8 1.083246185370 121.60738472 180.44044267 C 12 10 8 1.402362612212 116.92307220 0.08819108 H 14 12 10 1.087700703347 119.46755129 180.35012755 H 14 12 10 2.125761630613 148.44719715 0.62633784 C 16 14 12 1.087409225765 34.30846743 359.29593474 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.819703475837 0.00000000 0.00000000 H 2 1 0 2.069464614309 110.65738070 0.00000000 H 2 1 3 2.074088046517 112.66729724 240.99053095 H 2 1 3 2.086925643877 114.87148422 119.46616073 H 1 2 3 2.054254918930 117.41245292 333.63000864 C 1 2 3 2.613005065577 124.68451026 157.26608190 C 7 1 2 2.722688694394 124.21104517 359.87026639 H 8 7 1 2.050085056947 119.01551589 1.08990140 C 8 7 1 2.607422517615 122.40495038 181.01591088 H 10 8 7 2.055827556580 118.47052206 179.81222710 C 10 8 7 2.635578674352 122.24174683 359.20533077 H 12 10 8 2.047038625964 121.60738472 180.44044267 C 12 10 8 2.650081277531 116.92307220 0.08819108 H 14 12 10 2.055456445000 119.46755129 180.35012755 H 14 12 10 4.017107307856 148.44719715 0.62633784 C 16 14 12 2.054905632195 34.30846743 359.29593474 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.147e-06 Time for diagonalization ... 0.016 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.025 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18880 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 18880 Total number of batches ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 1111 Average number of shells per batch ... 81.67 (65.87%) Average number of basis functions per batch ... 199.93 (66.20%) Average number of large shells per batch ... 64.78 (79.31%) Average number of large basis fcns per batch ... 156.98 (78.52%) Maximum spatial batch extension ... 18.82, 15.98, 22.49 au Average spatial batch extension ... 0.38, 0.36, 0.38 au Time for grid setup = 0.075 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 7003 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 7003 Total number of batches ... 118 Average number of points per batch ... 59 Average number of grid points per atom ... 412 Average number of shells per batch ... 83.88 (67.64%) Average number of basis functions per batch ... 207.50 (68.71%) Average number of large shells per batch ... 67.31 (80.25%) Average number of large basis fcns per batch ... 164.94 (79.49%) Maximum spatial batch extension ... 13.11, 11.68, 14.39 au Average spatial batch extension ... 0.46, 0.43, 0.52 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8885 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8885 Total number of batches ... 145 Average number of points per batch ... 61 Average number of grid points per atom ... 523 Average number of shells per batch ... 82.35 (66.41%) Average number of basis functions per batch ... 202.05 (66.90%) Average number of large shells per batch ... 64.95 (78.87%) Average number of large basis fcns per batch ... 157.45 (77.93%) Maximum spatial batch extension ... 14.08, 12.87, 18.54 au Average spatial batch extension ... 0.47, 0.41, 0.51 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16474 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 16474 Total number of batches ... 265 Average number of points per batch ... 62 Average number of grid points per atom ... 969 Average number of shells per batch ... 82.60 (66.61%) Average number of basis functions per batch ... 202.03 (66.90%) Average number of large shells per batch ... 65.37 (79.14%) Average number of large basis fcns per batch ... 158.74 (78.57%) Maximum spatial batch extension ... 17.75, 16.68, 20.05 au Average spatial batch extension ... 0.39, 0.38, 0.41 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.287 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 526 GEPOL Volume ... 1003.9744 GEPOL Surface-area ... 565.6031 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -309.7318757329 0.000000000000 0.00011290 0.00000322 0.0005557 0.000884992 1 -309.7318818215 -0.000006088560 0.00022131 0.00000605 0.0005012 0.000799456 2 -309.7318916921 -0.000009870685 0.00033647 0.00000957 0.0004016 0.000641231 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 3 -309.73190307 -0.0000113766 0.000241 0.000241 0.000499 0.000014 *** Restarting incremental Fock matrix formation *** 4 -309.73190950 -0.0000064319 0.000004 0.000028 0.000006 0.000000 5 -309.73190951 -0.0000000081 0.000008 0.000022 0.000004 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73303 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 73303 Total number of batches ... 1154 Average number of points per batch ... 63 Average number of grid points per atom ... 4312 Average number of shells per batch ... 77.11 (62.19%) Average number of basis functions per batch ... 187.15 (61.97%) Average number of large shells per batch ... 59.85 (77.62%) Average number of large basis fcns per batch ... 144.00 (76.94%) Maximum spatial batch extension ... 15.19, 17.67, 15.46 au Average spatial batch extension ... 0.25, 0.26, 0.26 au Final grid set up in 0.4 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000180377 Integrated number of electrons ... 57.999854933 Previous integrated no of electrons ... 57.999705519 Old exchange energy = -5.210930297 Eh New exchange energy = -5.210951432 Eh Exchange energy change after final integration = -0.000021136 Eh Total energy after final integration = -309.732111021 Eh Final COS-X integration done in = 2.976 sec Total Energy : -309.73211102 Eh -8428.23922 eV Last Energy change ... 3.7937e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.5511e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhide.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 19 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.732111020962 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 17 Basis set dimensions ... 302 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000275329 -0.000820565 -0.001237028 2 C : 0.000745879 0.002457180 0.002335236 3 H : -0.000543409 -0.000441870 0.000558068 4 H : -0.000392371 -0.000357484 0.000287006 5 H : 0.000082579 -0.001206573 -0.000953405 6 H : -0.000039310 0.000448787 -0.000383463 7 C : -0.000852209 -0.000026628 0.001145873 8 C : 0.000275697 -0.000355005 -0.000092457 9 H : -0.000132265 -0.000021763 0.000221337 10 C : -0.000157789 0.000331776 0.000242495 11 H : -0.000062048 -0.000003935 0.000052622 12 C : 0.000181939 -0.000220168 -0.000218764 13 H : -0.000128902 0.000020779 -0.000113926 14 C : -0.000199016 0.000297890 0.000121472 15 H : -0.000059166 0.000140070 -0.000053209 16 H : 0.000136323 0.000021787 0.000085642 17 C : 0.000296683 -0.000221597 -0.000006090 Difference to translation invariance: : -0.0011227114 0.0000426799 0.0019914068 Norm of the cartesian gradient ... 0.0046070062 RMS gradient ... 0.0006451099 MAX gradient ... 0.0024571803 ------- TIMINGS ------- Total SCF gradient time ... 6.139 sec One electron gradient .... 0.064 sec ( 1.0%) Prescreening matrices .... 0.133 sec ( 2.2%) RI-J Coulomb gradient .... 0.565 sec ( 9.2%) COSX gradient .... 3.034 sec ( 49.4%) XC gradient .... 1.714 sec ( 27.9%) CPCM gradient .... 0.308 sec ( 5.0%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.1%) Potential .... 0.299 sec ( 4.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 17 Number of internal coordinates .... 78 Current Energy .... -309.732111021 Eh Current gradient norm .... 0.004607006 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.998396323 Lowest eigenvalues of augmented Hessian: -0.000052285 0.006098435 0.011567884 0.016487180 0.021428015 Length of the computed step .... 0.056701729 The final length of the internal step .... 0.056701729 Converting the step to cartesian space: Initial RMS(Int)= 0.0064202066 Transforming coordinates: Iter 0: RMS(Cart)= 0.0095482458 RMS(Int)= 0.7113923922 Iter 1: RMS(Cart)= 0.0000938284 RMS(Int)= 0.0000762263 Iter 2: RMS(Cart)= 0.0000020174 RMS(Int)= 0.0000013349 Iter 3: RMS(Cart)= 0.0000000421 RMS(Int)= 0.0000000353 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000156266 0.0000050000 NO RMS gradient 0.0003077170 0.0001000000 NO MAX gradient 0.0012525425 0.0003000000 NO RMS step 0.0064202066 0.0020000000 NO MAX step 0.0267088222 0.0040000000 NO ........................................................ Max(Bonds) 0.0012 Max(Angles) 0.43 Max(Dihed) 1.53 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4921 0.000707 -0.0010 1.4911 2. B(H 2,C 1) 1.0951 0.000031 0.0001 1.0952 3. B(H 3,C 1) 1.0976 -0.000103 0.0000 1.0976 4. B(H 4,C 1) 1.1044 -0.000015 -0.0004 1.1040 5. B(H 5,C 0) 1.0871 -0.000025 0.0000 1.0871 6. B(C 6,C 0) 1.3827 0.000012 -0.0001 1.3826 7. B(C 7,C 6) 1.4408 -0.000302 0.0012 1.4420 8. B(H 8,C 7) 1.0849 -0.000016 -0.0001 1.0848 9. B(C 9,C 7) 1.3798 0.000051 0.0001 1.3799 10. B(H 10,C 9) 1.0879 -0.000024 -0.0000 1.0879 11. B(C 11,C 9) 1.3947 0.000074 -0.0002 1.3945 12. B(H 12,C 11) 1.0832 0.000018 0.0000 1.0833 13. B(C 13,C 11) 1.4024 -0.000165 -0.0000 1.4023 14. B(H 14,C 13) 1.0877 -0.000003 0.0000 1.0877 15. B(C 16,C 6) 1.4397 -0.000410 0.0007 1.4403 16. B(C 16,H 15) 1.0874 -0.000027 0.0000 1.0874 17. B(C 16,C 13) 1.3721 0.000136 -0.0002 1.3718 18. A(C 1,C 0,H 5) 117.41 0.000413 -0.14 117.27 19. A(C 1,C 0,C 6) 124.68 -0.000649 0.04 124.73 20. A(H 5,C 0,C 6) 117.81 0.000243 -0.02 117.79 21. A(C 0,C 1,H 2) 110.66 -0.000783 -0.28 110.38 22. A(H 3,C 1,H 4) 106.00 0.001069 0.43 106.43 23. A(C 0,C 1,H 3) 112.67 0.000107 0.23 112.89 24. A(H 2,C 1,H 3) 106.43 0.000141 -0.07 106.35 25. A(H 2,C 1,H 4) 105.62 0.000170 -0.18 105.44 26. A(C 0,C 1,H 4) 114.87 -0.000596 -0.12 114.75 27. A(C 7,C 6,C 16) 113.57 0.000389 -0.03 113.54 28. A(C 0,C 6,C 7) 124.21 -0.000320 -0.05 124.16 29. A(C 0,C 6,C 16) 122.22 -0.000068 0.08 122.30 30. A(H 8,C 7,C 9) 118.58 0.000007 -0.00 118.58 31. A(C 6,C 7,C 9) 122.40 -0.000086 -0.01 122.39 32. A(C 6,C 7,H 8) 119.02 0.000079 0.02 119.03 33. A(C 7,C 9,C 11) 122.24 -0.000232 0.01 122.25 34. A(C 7,C 9,H 10) 118.47 0.000073 -0.00 118.47 35. A(H 10,C 9,C 11) 119.28 0.000158 -0.01 119.28 36. A(H 12,C 11,C 13) 121.47 -0.000191 0.01 121.48 37. A(C 9,C 11,C 13) 116.92 0.000201 0.00 116.93 38. A(C 9,C 11,H 12) 121.61 -0.000009 -0.01 121.59 39. A(H 14,C 13,C 16) 118.62 0.000104 -0.03 118.59 40. A(C 11,C 13,C 16) 121.92 -0.000053 0.04 121.95 41. A(C 11,C 13,H 14) 119.47 -0.000051 -0.01 119.46 42. A(C 13,C 16,H 15) 119.16 0.000277 -0.05 119.10 43. A(C 6,C 16,H 15) 117.90 -0.000058 0.06 117.97 44. A(C 6,C 16,C 13) 122.94 -0.000219 -0.01 122.93 45. D(H 2,C 1,C 0,H 5) -26.37 -0.000314 1.40 -24.97 46. D(H 3,C 1,C 0,H 5) -145.38 -0.000026 1.53 -143.85 47. D(H 4,C 1,C 0,H 5) 93.10 -0.001090 0.87 93.96 48. D(H 3,C 1,C 0,C 6) 38.26 -0.000189 1.51 39.76 49. D(H 2,C 1,C 0,C 6) 157.27 -0.000476 1.37 158.64 50. D(H 4,C 1,C 0,C 6) -83.27 -0.001253 0.85 -82.42 51. D(C 7,C 6,C 0,C 1) -0.13 0.000126 -0.12 -0.25 52. D(C 16,C 6,C 0,C 1) 179.82 0.000132 -0.06 179.76 53. D(C 16,C 6,C 0,H 5) 3.47 -0.000037 -0.08 3.38 54. D(C 7,C 6,C 0,H 5) -176.48 -0.000042 -0.14 -176.62 55. D(C 9,C 7,C 6,C 16) 1.06 -0.000023 0.06 1.12 56. D(H 8,C 7,C 6,C 16) -178.86 -0.000024 0.05 -178.81 57. D(H 8,C 7,C 6,C 0) 1.09 -0.000019 0.11 1.20 58. D(C 9,C 7,C 6,C 0) -178.98 -0.000018 0.12 -178.87 59. D(H 10,C 9,C 7,C 6) 179.81 0.000005 0.02 179.83 60. D(C 11,C 9,C 7,H 8) 179.13 0.000010 0.00 179.13 61. D(C 11,C 9,C 7,C 6) -0.79 0.000009 -0.00 -0.79 62. D(H 10,C 9,C 7,H 8) -0.26 0.000006 0.02 -0.24 63. D(C 13,C 11,C 9,H 10) 179.48 0.000017 -0.08 179.40 64. D(C 13,C 11,C 9,C 7) 0.09 0.000014 -0.06 0.03 65. D(H 12,C 11,C 9,H 10) -0.17 -0.000002 0.01 -0.16 66. D(H 12,C 11,C 9,C 7) -179.56 -0.000005 0.03 -179.53 67. D(C 16,C 13,C 11,H 12) 179.90 0.000004 -0.03 179.88 68. D(C 16,C 13,C 11,C 9) 0.26 -0.000016 0.06 0.32 69. D(H 14,C 13,C 11,H 12) -0.00 0.000006 0.00 0.00 70. D(H 14,C 13,C 11,C 9) -179.65 -0.000014 0.09 -179.56 71. D(H 15,C 16,C 6,C 7) 179.80 0.000021 -0.14 179.66 72. D(H 15,C 16,C 6,C 0) -0.15 0.000016 -0.19 -0.35 73. D(C 13,C 16,C 6,C 7) -0.73 0.000023 -0.06 -0.78 74. D(C 6,C 16,C 13,C 11) 0.10 -0.000005 -0.00 0.09 75. D(C 13,C 16,C 6,C 0) 179.32 0.000018 -0.11 179.21 76. D(H 15,C 16,C 13,H 14) -0.53 -0.000006 0.05 -0.48 77. D(H 15,C 16,C 13,C 11) 179.57 -0.000005 0.08 179.64 78. D(C 6,C 16,C 13,H 14) -180.00 -0.000007 -0.03 -180.03 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 21 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.319505 0.475161 -0.632614 C 1.050955 0.836500 -0.169278 H 1.705042 -0.041693 -0.191664 H 1.068397 1.208567 0.863161 H 1.560851 1.598380 -0.784311 H -0.412773 -0.384603 -1.291319 C -1.464663 1.193927 -0.343346 C -1.486956 2.394524 0.455061 H -0.553203 2.783727 0.846636 C -2.655386 3.071071 0.740168 H -2.598591 3.969220 1.351414 C -3.895448 2.649043 0.261770 H -4.805189 3.192673 0.486059 C -3.910002 1.492899 -0.531742 H -4.854191 1.131060 -0.932704 H -2.829184 -0.095841 -1.439120 C -2.763585 0.798404 -0.823910 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.603777 0.897925 -1.195468 1 C 6.0000 0 12.011 1.986017 1.580756 -0.319890 2 H 1.0000 0 1.008 3.222061 -0.078787 -0.362193 3 H 1.0000 0 1.008 2.018978 2.283860 1.631137 4 H 1.0000 0 1.008 2.949582 3.020500 -1.482133 5 H 1.0000 0 1.008 -0.780028 -0.726795 -2.440239 6 C 6.0000 0 12.011 -2.767812 2.256195 -0.648829 7 C 6.0000 0 12.011 -2.809939 4.524995 0.859941 8 H 1.0000 0 1.008 -1.045403 5.260482 1.599911 9 C 6.0000 0 12.011 -5.017952 5.803484 1.398714 10 H 1.0000 0 1.008 -4.910625 7.500738 2.553802 11 C 6.0000 0 12.011 -7.361329 5.005967 0.494674 12 H 1.0000 0 1.008 -9.080491 6.033278 0.918519 13 C 6.0000 0 12.011 -7.388833 2.821171 -1.004847 14 H 1.0000 0 1.008 -9.173091 2.137393 -1.762555 15 H 1.0000 0 1.008 -5.346382 -0.181113 -2.719543 16 C 6.0000 0 12.011 -5.222420 1.508764 -1.556965 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.491109227019 0.00000000 0.00000000 H 2 1 0 1.095240593717 110.37908307 0.00000000 H 2 1 3 1.097573694747 112.89509043 241.12416057 H 2 1 3 1.103956649797 114.74840122 118.93841905 H 1 2 3 1.087099482740 117.30892611 335.02707746 C 1 2 3 1.382637992581 124.76709249 158.63971156 C 7 1 2 1.442006922063 124.15705799 359.74635974 H 8 7 1 1.084759733835 119.03109208 1.20140553 C 8 7 1 1.379938714387 122.39003384 181.13095576 H 10 8 7 1.087896046047 118.46632257 179.82708553 C 10 8 7 1.394533883473 122.25480879 359.20466583 H 12 10 8 1.083267391864 121.59323493 180.47023088 C 12 10 8 1.402335056616 116.92644672 0.02685670 H 14 12 10 1.087745696237 119.46177666 180.44505102 H 14 12 10 2.124993878260 148.50995004 0.62444530 C 16 14 12 1.087409696910 34.33723435 359.42066139 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.817788074828 0.00000000 0.00000000 H 2 1 0 2.069704772879 110.37908307 0.00000000 H 2 1 3 2.074113694868 112.89509043 241.12416057 H 2 1 3 2.086175731838 114.74840122 118.93841905 H 1 2 3 2.054320302706 117.30892611 335.02707746 C 1 2 3 2.612807148333 124.76709249 158.63971156 C 7 1 2 2.724998165917 124.15705799 359.74635974 H 8 7 1 2.049898818054 119.03109208 1.20140553 C 8 7 1 2.607706251786 122.39003384 181.13095576 H 10 8 7 2.055825589204 118.46632257 179.82708553 C 10 8 7 2.635287124237 122.25480879 359.20466583 H 12 10 8 2.047078700429 121.59323493 180.47023088 C 12 10 8 2.650029205001 116.92644672 0.02685670 H 14 12 10 2.055541469240 119.46177666 180.44505102 H 14 12 10 4.015656466170 148.50995004 0.62444530 C 16 14 12 2.054906522530 34.33723435 359.42066139 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.168e-06 Time for diagonalization ... 0.015 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.024 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18881 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 18881 Total number of batches ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 1111 Average number of shells per batch ... 81.95 (66.09%) Average number of basis functions per batch ... 200.20 (66.29%) Average number of large shells per batch ... 64.78 (79.04%) Average number of large basis fcns per batch ... 156.73 (78.28%) Maximum spatial batch extension ... 18.82, 16.66, 21.33 au Average spatial batch extension ... 0.36, 0.39, 0.40 au Time for grid setup = 0.073 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 7002 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 7002 Total number of batches ... 118 Average number of points per batch ... 59 Average number of grid points per atom ... 412 Average number of shells per batch ... 83.94 (67.69%) Average number of basis functions per batch ... 207.56 (68.73%) Average number of large shells per batch ... 67.38 (80.27%) Average number of large basis fcns per batch ... 165.12 (79.55%) Maximum spatial batch extension ... 13.10, 11.68, 14.40 au Average spatial batch extension ... 0.46, 0.43, 0.53 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8887 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8887 Total number of batches ... 145 Average number of points per batch ... 61 Average number of grid points per atom ... 523 Average number of shells per batch ... 82.30 (66.37%) Average number of basis functions per batch ... 201.90 (66.85%) Average number of large shells per batch ... 64.90 (78.86%) Average number of large basis fcns per batch ... 157.40 (77.96%) Maximum spatial batch extension ... 14.08, 12.88, 18.54 au Average spatial batch extension ... 0.46, 0.41, 0.50 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16475 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 16475 Total number of batches ... 265 Average number of points per batch ... 62 Average number of grid points per atom ... 969 Average number of shells per batch ... 82.74 (66.73%) Average number of basis functions per batch ... 202.51 (67.06%) Average number of large shells per batch ... 65.43 (79.07%) Average number of large basis fcns per batch ... 158.80 (78.41%) Maximum spatial batch extension ... 17.75, 16.68, 20.06 au Average spatial batch extension ... 0.38, 0.38, 0.41 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.281 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 527 GEPOL Volume ... 1003.9478 GEPOL Surface-area ... 565.6505 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -309.7318308192 0.000000000000 0.00015051 0.00000496 0.0008681 0.001366115 1 -309.7318454823 -0.000014663121 0.00029048 0.00000928 0.0007829 0.001234224 2 -309.7318693267 -0.000023844416 0.00046566 0.00001472 0.0006275 0.000989485 3 -309.7318967302 -0.000027403513 0.00069783 0.00002205 0.0003769 0.000593837 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -309.73191220 -0.0000154713 0.000007 0.000007 0.000004 0.000000 *** Restarting incremental Fock matrix formation *** ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 5 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73308 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.2 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 73308 Total number of batches ... 1154 Average number of points per batch ... 63 Average number of grid points per atom ... 4312 Average number of shells per batch ... 77.30 (62.34%) Average number of basis functions per batch ... 187.75 (62.17%) Average number of large shells per batch ... 60.07 (77.71%) Average number of large basis fcns per batch ... 144.55 (76.99%) Maximum spatial batch extension ... 15.39, 17.67, 15.46 au Average spatial batch extension ... 0.25, 0.26, 0.26 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000198311 Integrated number of electrons ... 57.999827561 Previous integrated no of electrons ... 57.999400048 Old exchange energy = -5.210898708 Eh New exchange energy = -5.210919482 Eh Exchange energy change after final integration = -0.000020774 Eh Total energy after final integration = -309.732131296 Eh Final COS-X integration done in = 2.975 sec Total Energy : -309.73213130 Eh -8428.23978 eV Last Energy change ... -8.8041e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.1062e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhide.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 17 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.732131295882 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 17 Basis set dimensions ... 302 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000537725 -0.000633658 -0.001006046 2 C : 0.000123701 0.003291045 0.002712929 3 H : -0.000582623 -0.000491846 0.000403438 4 H : -0.000397826 -0.000897208 0.000415313 5 H : 0.000019005 -0.001707423 -0.001410133 6 H : 0.000096232 0.000386482 -0.000365016 7 C : -0.000547216 -0.000503133 0.000672230 8 C : 0.000450110 0.000213400 0.000342124 9 H : -0.000240747 0.000024955 0.000201001 10 C : -0.000389595 0.000342238 0.000254920 11 H : -0.000073119 0.000002795 0.000031757 12 C : 0.000225615 -0.000221969 -0.000167129 13 H : -0.000125565 0.000053999 -0.000107318 14 C : 0.000038023 0.000237464 0.000129127 15 H : -0.000060238 0.000126872 -0.000086361 16 H : 0.000013189 0.000065743 0.000034955 17 C : -0.000252937 -0.000312306 -0.000057926 Difference to translation invariance: : -0.0011662641 -0.0000225516 0.0019978675 Norm of the cartesian gradient ... 0.0054059602 RMS gradient ... 0.0007569858 MAX gradient ... 0.0032910450 ------- TIMINGS ------- Total SCF gradient time ... 6.127 sec One electron gradient .... 0.064 sec ( 1.0%) Prescreening matrices .... 0.125 sec ( 2.0%) RI-J Coulomb gradient .... 0.567 sec ( 9.3%) COSX gradient .... 3.037 sec ( 49.6%) XC gradient .... 1.698 sec ( 27.7%) CPCM gradient .... 0.309 sec ( 5.0%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.1%) Potential .... 0.300 sec ( 4.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 17 Number of internal coordinates .... 78 Current Energy .... -309.732131296 Eh Current gradient norm .... 0.005405960 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.995893533 Lowest eigenvalues of augmented Hessian: -0.000082433 0.005600891 0.007352454 0.016485964 0.021331178 Length of the computed step .... 0.090905456 The final length of the internal step .... 0.090905456 Converting the step to cartesian space: Initial RMS(Int)= 0.0102930160 Transforming coordinates: Iter 0: RMS(Cart)= 0.0158174382 RMS(Int)= 0.0103011221 Iter 1: RMS(Cart)= 0.0002501394 RMS(Int)= 0.0001982461 Iter 2: RMS(Cart)= 0.0000084042 RMS(Int)= 0.0000053396 Iter 3: RMS(Cart)= 0.0000002759 RMS(Int)= 0.0000002262 Iter 4: RMS(Cart)= 0.0000000097 RMS(Int)= 0.0000000065 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000202749 0.0000050000 NO RMS gradient 0.0003667408 0.0001000000 NO MAX gradient 0.0016219925 0.0003000000 NO RMS step 0.0102930160 0.0020000000 NO MAX step 0.0427670484 0.0040000000 NO ........................................................ Max(Bonds) 0.0018 Max(Angles) 0.35 Max(Dihed) 2.45 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4911 -0.000040 -0.0018 1.4893 2. B(H 2,C 1) 1.0952 0.000039 0.0001 1.0954 3. B(H 3,C 1) 1.0976 -0.000162 0.0004 1.0979 4. B(H 4,C 1) 1.1040 -0.000140 -0.0003 1.1037 5. B(H 5,C 0) 1.0871 -0.000005 0.0001 1.0872 6. B(C 6,C 0) 1.3826 0.000226 -0.0002 1.3824 7. B(C 7,C 6) 1.4420 0.000496 0.0013 1.4433 8. B(H 8,C 7) 1.0848 -0.000097 -0.0000 1.0847 9. B(C 9,C 7) 1.3799 0.000193 0.0001 1.3800 10. B(H 10,C 9) 1.0879 -0.000029 0.0000 1.0879 11. B(C 11,C 9) 1.3945 -0.000037 -0.0002 1.3943 12. B(H 12,C 11) 1.0833 0.000033 -0.0000 1.0833 13. B(C 13,C 11) 1.4023 -0.000143 0.0001 1.4024 14. B(H 14,C 13) 1.0877 0.000012 0.0000 1.0878 15. B(C 16,C 6) 1.4403 0.000088 0.0008 1.4412 16. B(C 16,H 15) 1.0874 -0.000029 0.0000 1.0875 17. B(C 16,C 13) 1.3718 -0.000050 -0.0003 1.3716 18. A(C 1,C 0,H 5) 117.31 0.000069 -0.21 117.10 19. A(C 1,C 0,C 6) 124.77 -0.000261 0.12 124.89 20. A(H 5,C 0,C 6) 117.83 0.000201 -0.07 117.76 21. A(C 0,C 1,H 2) 110.38 -0.001054 -0.23 110.15 22. A(H 3,C 1,H 4) 106.43 0.001622 0.30 106.72 23. A(C 0,C 1,H 3) 112.90 0.000261 0.35 113.24 24. A(H 2,C 1,H 3) 106.35 0.000082 -0.14 106.21 25. A(H 2,C 1,H 4) 105.43 0.000111 -0.31 105.12 26. A(C 0,C 1,H 4) 114.75 -0.000907 -0.00 114.74 27. A(C 7,C 6,C 16) 113.54 0.000171 -0.07 113.48 28. A(C 0,C 6,C 7) 124.16 -0.000193 -0.05 124.11 29. A(C 0,C 6,C 16) 122.30 0.000022 0.12 122.42 30. A(H 8,C 7,C 9) 118.58 -0.000044 0.01 118.59 31. A(C 6,C 7,C 9) 122.39 -0.000155 -0.01 122.38 32. A(C 6,C 7,H 8) 119.03 0.000199 -0.00 119.03 33. A(C 7,C 9,C 11) 122.25 -0.000181 0.04 122.30 34. A(C 7,C 9,H 10) 118.47 0.000063 -0.01 118.46 35. A(H 10,C 9,C 11) 119.28 0.000118 -0.03 119.24 36. A(H 12,C 11,C 13) 121.48 -0.000198 0.05 121.52 37. A(C 9,C 11,C 13) 116.93 0.000269 -0.03 116.90 38. A(C 9,C 11,H 12) 121.59 -0.000071 -0.02 121.57 39. A(H 14,C 13,C 16) 118.59 -0.000006 -0.05 118.54 40. A(C 11,C 13,C 16) 121.95 0.000114 0.04 121.99 41. A(C 11,C 13,H 14) 119.46 -0.000108 0.01 119.47 42. A(C 13,C 16,H 15) 119.10 0.000146 -0.11 118.99 43. A(C 6,C 16,H 15) 117.97 0.000072 0.10 118.07 44. A(C 6,C 16,C 13) 122.93 -0.000218 0.02 122.94 45. D(H 2,C 1,C 0,H 5) -24.97 -0.000182 2.09 -22.89 46. D(H 3,C 1,C 0,H 5) -143.85 0.000267 2.20 -141.65 47. D(H 4,C 1,C 0,H 5) 93.97 -0.001426 1.51 95.48 48. D(H 3,C 1,C 0,C 6) 39.76 0.000089 2.45 42.21 49. D(H 2,C 1,C 0,C 6) 158.64 -0.000359 2.34 160.98 50. D(H 4,C 1,C 0,C 6) -82.42 -0.001604 1.77 -80.66 51. D(C 7,C 6,C 0,C 1) -0.25 0.000128 -0.33 -0.59 52. D(C 16,C 6,C 0,C 1) 179.76 0.000168 -0.32 179.44 53. D(C 16,C 6,C 0,H 5) 3.39 -0.000005 -0.07 3.32 54. D(C 7,C 6,C 0,H 5) -176.62 -0.000045 -0.08 -176.70 55. D(C 9,C 7,C 6,C 16) 1.12 -0.000014 0.14 1.26 56. D(H 8,C 7,C 6,C 16) -178.81 -0.000009 0.10 -178.71 57. D(H 8,C 7,C 6,C 0) 1.20 0.000028 0.10 1.31 58. D(C 9,C 7,C 6,C 0) -178.87 0.000023 0.15 -178.72 59. D(H 10,C 9,C 7,C 6) 179.83 0.000016 -0.02 179.80 60. D(C 11,C 9,C 7,H 8) 179.13 0.000003 0.01 179.15 61. D(C 11,C 9,C 7,C 6) -0.80 0.000007 -0.03 -0.82 62. D(H 10,C 9,C 7,H 8) -0.24 0.000011 0.02 -0.23 63. D(C 13,C 11,C 9,H 10) 179.40 -0.000005 -0.10 179.30 64. D(C 13,C 11,C 9,C 7) 0.03 0.000004 -0.10 -0.07 65. D(H 12,C 11,C 9,H 10) -0.16 -0.000003 0.04 -0.12 66. D(H 12,C 11,C 9,C 7) -179.53 0.000006 0.04 -179.49 67. D(C 16,C 13,C 11,H 12) 179.88 -0.000002 -0.03 179.84 68. D(C 16,C 13,C 11,C 9) 0.32 -0.000001 0.11 0.43 69. D(H 14,C 13,C 11,H 12) 0.00 0.000006 0.00 0.00 70. D(H 14,C 13,C 11,C 9) -179.55 0.000007 0.14 -179.41 71. D(H 15,C 16,C 6,C 7) 179.66 0.000000 -0.22 179.44 72. D(H 15,C 16,C 6,C 0) -0.35 -0.000036 -0.23 -0.57 73. D(C 13,C 16,C 6,C 7) -0.78 0.000016 -0.13 -0.92 74. D(C 6,C 16,C 13,C 11) 0.09 -0.000009 0.01 0.11 75. D(C 13,C 16,C 6,C 0) 179.21 -0.000020 -0.14 179.07 76. D(H 15,C 16,C 13,H 14) -0.48 -0.000001 0.07 -0.41 77. D(H 15,C 16,C 13,C 11) 179.64 0.000007 0.10 179.75 78. D(C 6,C 16,C 13,H 14) 179.97 -0.000017 -0.02 179.95 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 22 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.318892 0.473395 -0.624603 C 1.051225 0.836400 -0.167500 H 1.711633 -0.035588 -0.225174 H 1.083885 1.177149 0.875700 H 1.548645 1.614758 -0.771523 H -0.410980 -0.389443 -1.279655 C -1.464709 1.192941 -0.340861 C -1.487921 2.397353 0.454150 H -0.554525 2.788189 0.844860 C -2.657035 3.073868 0.736927 H -2.600940 3.973946 1.345443 C -3.896891 2.650262 0.259997 H -4.806394 3.195017 0.482462 C -3.910440 1.492884 -0.531903 H -4.853996 1.130548 -0.934023 H -2.831761 -0.096262 -1.437843 C -2.764334 0.797602 -0.822195 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.602618 0.894586 -1.180329 1 C 6.0000 0 12.011 1.986527 1.580568 -0.316529 2 H 1.0000 0 1.008 3.234517 -0.067251 -0.425517 3 H 1.0000 0 1.008 2.048247 2.224490 1.654833 4 H 1.0000 0 1.008 2.926514 3.051450 -1.457966 5 H 1.0000 0 1.008 -0.776639 -0.735941 -2.418197 6 C 6.0000 0 12.011 -2.767899 2.254332 -0.644134 7 C 6.0000 0 12.011 -2.811763 4.530341 0.858219 8 H 1.0000 0 1.008 -1.047900 5.268913 1.596555 9 C 6.0000 0 12.011 -5.021069 5.808769 1.392590 10 H 1.0000 0 1.008 -4.915065 7.509670 2.542519 11 C 6.0000 0 12.011 -7.364056 5.008270 0.491323 12 H 1.0000 0 1.008 -9.082769 6.037706 0.911721 13 C 6.0000 0 12.011 -7.389661 2.821141 -1.005150 14 H 1.0000 0 1.008 -9.172723 2.136426 -1.765047 15 H 1.0000 0 1.008 -5.351252 -0.181908 -2.717130 16 C 6.0000 0 12.011 -5.223834 1.507249 -1.553723 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.489273709724 0.00000000 0.00000000 H 2 1 0 1.095366536060 110.14951329 0.00000000 H 2 1 3 1.097926049344 113.24395910 241.23454340 H 2 1 3 1.103680367932 114.74335865 118.36449254 H 1 2 3 1.087226819930 117.14789834 337.11319638 C 1 2 3 1.382445168100 124.93556460 160.97920590 C 7 1 2 1.443325673749 124.10527836 359.41356866 H 8 7 1 1.084728307752 119.02737464 1.30724089 C 8 7 1 1.380022984689 122.38224247 181.27864898 H 10 8 7 1.087924629169 118.45752039 179.80232513 C 10 8 7 1.394325985513 122.29615323 359.17456817 H 12 10 8 1.083256197963 121.57135258 180.51374419 C 12 10 8 1.402431397309 116.90130718 359.92826807 H 14 12 10 1.087789425339 119.47265696 180.58979534 H 14 12 10 2.123596170512 148.59993679 0.64257235 C 16 14 12 1.087456447141 34.39829211 359.59046044 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.814319449828 0.00000000 0.00000000 H 2 1 0 2.069942769415 110.14951329 0.00000000 H 2 1 3 2.074779548558 113.24395910 241.23454340 H 2 1 3 2.085653634776 114.74335865 118.36449254 H 1 2 3 2.054560935121 117.14789834 337.11319638 C 1 2 3 2.612442762872 124.93556460 160.97920590 C 7 1 2 2.727490245444 124.10527836 359.41356866 H 8 7 1 2.049839431362 119.02737464 1.30724089 C 8 7 1 2.607865499578 122.38224247 181.27864898 H 10 8 7 2.055879603477 118.45752039 179.80232513 C 10 8 7 2.634894254030 122.29615323 359.17456817 H 12 10 8 2.047057547023 121.57135258 180.51374419 C 12 10 8 2.650211262526 116.90130718 359.92826807 H 14 12 10 2.055624105267 119.47265696 180.58979534 H 14 12 10 4.013015181312 148.59993679 0.64257235 C 16 14 12 2.054994867664 34.39829211 359.59046044 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.196e-06 Time for diagonalization ... 0.015 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.024 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18880 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 18880 Total number of batches ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 1111 Average number of shells per batch ... 81.97 (66.11%) Average number of basis functions per batch ... 200.28 (66.32%) Average number of large shells per batch ... 64.98 (79.26%) Average number of large basis fcns per batch ... 157.53 (78.65%) Maximum spatial batch extension ... 18.81, 16.66, 21.34 au Average spatial batch extension ... 0.36, 0.36, 0.38 au Time for grid setup = 0.074 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 7001 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 7001 Total number of batches ... 118 Average number of points per batch ... 59 Average number of grid points per atom ... 412 Average number of shells per batch ... 83.88 (67.64%) Average number of basis functions per batch ... 207.12 (68.58%) Average number of large shells per batch ... 67.25 (80.18%) Average number of large basis fcns per batch ... 164.88 (79.60%) Maximum spatial batch extension ... 16.72, 11.70, 14.41 au Average spatial batch extension ... 0.57, 0.44, 0.53 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8889 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8889 Total number of batches ... 145 Average number of points per batch ... 61 Average number of grid points per atom ... 523 Average number of shells per batch ... 82.15 (66.25%) Average number of basis functions per batch ... 201.35 (66.67%) Average number of large shells per batch ... 65.00 (79.12%) Average number of large basis fcns per batch ... 157.40 (78.17%) Maximum spatial batch extension ... 14.08, 12.89, 16.27 au Average spatial batch extension ... 0.45, 0.41, 0.48 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16480 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 16480 Total number of batches ... 265 Average number of points per batch ... 62 Average number of grid points per atom ... 969 Average number of shells per batch ... 82.40 (66.45%) Average number of basis functions per batch ... 201.66 (66.77%) Average number of large shells per batch ... 65.20 (79.13%) Average number of large basis fcns per batch ... 158.34 (78.52%) Maximum spatial batch extension ... 17.74, 16.67, 20.07 au Average spatial batch extension ... 0.38, 0.37, 0.41 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.276 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 527 GEPOL Volume ... 1003.9930 GEPOL Surface-area ... 565.7410 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -309.7316984320 0.000000000000 0.00027482 0.00000941 0.0013373 0.002249614 1 -309.7317384959 -0.000040063894 0.00050119 0.00001759 0.0012098 0.002032968 2 -309.7318039923 -0.000065496487 0.00078674 0.00002792 0.0009660 0.001628053 3 -309.7318789036 -0.000074911277 0.00118823 0.00004196 0.0005800 0.000976747 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -309.73192113 -0.0000422298 0.000010 0.000010 0.000007 0.000000 *** Restarting incremental Fock matrix formation *** 5 -309.73192115 -0.0000000137 0.000003 0.000013 0.000004 0.000000 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73305 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.2 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 73305 Total number of batches ... 1154 Average number of points per batch ... 63 Average number of grid points per atom ... 4312 Average number of shells per batch ... 77.30 (62.34%) Average number of basis functions per batch ... 187.56 (62.11%) Average number of large shells per batch ... 60.06 (77.70%) Average number of large basis fcns per batch ... 144.51 (77.05%) Maximum spatial batch extension ... 15.16, 17.67, 15.44 au Average spatial batch extension ... 0.25, 0.25, 0.26 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000217617 Integrated number of electrons ... 57.999801572 Previous integrated no of electrons ... 57.999046081 Old exchange energy = -5.210856790 Eh New exchange energy = -5.210877038 Eh Exchange energy change after final integration = -0.000020249 Eh Total energy after final integration = -309.732159011 Eh Final COS-X integration done in = 2.972 sec Total Energy : -309.73215901 Eh -8428.24053 eV Last Energy change ... 1.9684e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.4369e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhide.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 19 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.732159011155 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 17 Basis set dimensions ... 302 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.001586111 -0.000130863 -0.000362484 2 C : -0.001162959 0.003746611 0.002718865 3 H : -0.000475448 -0.000425631 0.000204010 4 H : -0.000286856 -0.001421888 0.000528568 5 H : 0.000171014 -0.002211723 -0.001752605 6 H : 0.000263253 0.000284449 -0.000365193 7 C : -0.000009276 -0.001249956 0.000138266 8 C : 0.000470824 0.000944900 0.000809342 9 H : -0.000326346 0.000064250 0.000164121 10 C : -0.000582285 0.000197954 0.000169454 11 H : -0.000105153 0.000013878 0.000022996 12 C : 0.000160875 -0.000088822 -0.000012850 13 H : -0.000091162 0.000107322 -0.000088977 14 C : 0.000321655 0.000057179 0.000038677 15 H : -0.000051309 0.000094302 -0.000126933 16 H : -0.000194586 0.000112451 -0.000046242 17 C : -0.000926787 -0.000250567 -0.000085680 Difference to translation invariance: : -0.0012384352 -0.0001561533 0.0019533355 Norm of the cartesian gradient ... 0.0064529983 RMS gradient ... 0.0009036005 MAX gradient ... 0.0037466110 ------- TIMINGS ------- Total SCF gradient time ... 6.082 sec One electron gradient .... 0.064 sec ( 1.1%) Prescreening matrices .... 0.125 sec ( 2.0%) RI-J Coulomb gradient .... 0.562 sec ( 9.2%) COSX gradient .... 3.011 sec ( 49.5%) XC gradient .... 1.673 sec ( 27.5%) CPCM gradient .... 0.308 sec ( 5.1%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.2%) Potential .... 0.299 sec ( 4.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 17 Number of internal coordinates .... 78 Current Energy .... -309.732159011 Eh Current gradient norm .... 0.006452998 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.990392121 Lowest eigenvalues of augmented Hessian: -0.000126533 0.003834786 0.006551041 0.016485157 0.021410101 Length of the computed step .... 0.139629092 The final length of the internal step .... 0.139629092 Converting the step to cartesian space: Initial RMS(Int)= 0.0158098814 Transforming coordinates: Iter 0: RMS(Cart)= 0.0242973969 RMS(Int)= 0.0158311893 Iter 1: RMS(Cart)= 0.0005902294 RMS(Int)= 0.0004556540 Iter 2: RMS(Cart)= 0.0000290464 RMS(Int)= 0.0000181590 Iter 3: RMS(Cart)= 0.0000014222 RMS(Int)= 0.0000011303 Iter 4: RMS(Cart)= 0.0000000725 RMS(Int)= 0.0000000466 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000277153 0.0000050000 NO RMS gradient 0.0004954830 0.0001000000 NO MAX gradient 0.0019682352 0.0003000000 NO RMS step 0.0158098814 0.0020000000 NO MAX step 0.0642138489 0.0040000000 NO ........................................................ Max(Bonds) 0.0023 Max(Angles) 0.47 Max(Dihed) 3.68 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4893 -0.001093 -0.0023 1.4870 2. B(H 2,C 1) 1.0954 0.000042 0.0001 1.0954 3. B(H 3,C 1) 1.0979 -0.000184 0.0008 1.0988 4. B(H 4,C 1) 1.1037 -0.000268 -0.0000 1.1037 5. B(H 5,C 0) 1.0872 0.000046 0.0001 1.0873 6. B(C 6,C 0) 1.3824 0.000464 -0.0004 1.3820 7. B(C 7,C 6) 1.4433 0.001400 0.0009 1.4442 8. B(H 8,C 7) 1.0847 -0.000165 0.0001 1.0848 9. B(C 9,C 7) 1.3800 0.000317 -0.0001 1.3799 10. B(H 10,C 9) 1.0879 -0.000022 0.0001 1.0880 11. B(C 11,C 9) 1.3943 -0.000184 -0.0001 1.3942 12. B(H 12,C 11) 1.0833 0.000035 -0.0001 1.0832 13. B(C 13,C 11) 1.4024 -0.000050 0.0003 1.4027 14. B(H 14,C 13) 1.0878 0.000026 0.0000 1.0878 15. B(C 16,C 6) 1.4412 0.000762 0.0007 1.4419 16. B(C 16,H 15) 1.0875 -0.000013 0.0001 1.0875 17. B(C 16,C 13) 1.3716 -0.000294 -0.0002 1.3714 18. A(C 1,C 0,H 5) 117.15 -0.000522 -0.19 116.96 19. A(C 1,C 0,C 6) 124.94 0.000531 0.17 125.11 20. A(H 5,C 0,C 6) 117.81 0.000000 -0.05 117.76 21. A(C 0,C 1,H 2) 110.15 -0.001179 -0.12 110.03 22. A(H 3,C 1,H 4) 106.72 0.001968 -0.00 106.72 23. A(C 0,C 1,H 3) 113.24 0.000464 0.47 113.72 24. A(H 2,C 1,H 3) 106.21 -0.000076 -0.20 106.01 25. A(H 2,C 1,H 4) 105.12 -0.000216 -0.40 104.72 26. A(C 0,C 1,H 4) 114.74 -0.000906 0.16 114.90 27. A(C 7,C 6,C 16) 113.48 -0.000224 -0.09 113.39 28. A(C 0,C 6,C 7) 124.11 0.000088 -0.06 124.04 29. A(C 0,C 6,C 16) 122.42 0.000137 0.15 122.57 30. A(H 8,C 7,C 9) 118.59 -0.000094 0.03 118.62 31. A(C 6,C 7,C 9) 122.38 -0.000191 0.01 122.39 32. A(C 6,C 7,H 8) 119.03 0.000285 -0.05 118.98 33. A(C 7,C 9,C 11) 122.30 -0.000016 0.06 122.36 34. A(C 7,C 9,H 10) 118.46 0.000021 -0.01 118.44 35. A(H 10,C 9,C 11) 119.24 -0.000005 -0.05 119.19 36. A(H 12,C 11,C 13) 121.52 -0.000124 0.09 121.61 37. A(C 9,C 11,C 13) 116.90 0.000244 -0.06 116.84 38. A(C 9,C 11,H 12) 121.57 -0.000120 -0.03 121.55 39. A(H 14,C 13,C 16) 118.54 -0.000145 -0.06 118.47 40. A(C 11,C 13,C 16) 121.99 0.000285 0.03 122.02 41. A(C 11,C 13,H 14) 119.47 -0.000140 0.03 119.51 42. A(C 13,C 16,H 15) 118.99 -0.000126 -0.15 118.84 43. A(C 6,C 16,H 15) 118.07 0.000226 0.11 118.18 44. A(C 6,C 16,C 13) 122.94 -0.000099 0.04 122.99 45. D(H 2,C 1,C 0,H 5) -22.89 -0.000033 3.05 -19.84 46. D(H 3,C 1,C 0,H 5) -141.65 0.000575 3.08 -138.57 47. D(H 4,C 1,C 0,H 5) 95.48 -0.001765 2.55 98.03 48. D(H 3,C 1,C 0,C 6) 42.21 0.000412 3.68 45.89 49. D(H 2,C 1,C 0,C 6) 160.98 -0.000196 3.65 164.63 50. D(H 4,C 1,C 0,C 6) -80.66 -0.001928 3.15 -77.51 51. D(C 7,C 6,C 0,C 1) -0.59 0.000118 -0.68 -1.27 52. D(C 16,C 6,C 0,C 1) 179.43 0.000160 -0.65 178.78 53. D(C 16,C 6,C 0,H 5) 3.32 0.000014 -0.04 3.28 54. D(C 7,C 6,C 0,H 5) -176.70 -0.000028 -0.08 -176.78 55. D(C 9,C 7,C 6,C 16) 1.26 0.000018 0.13 1.39 56. D(H 8,C 7,C 6,C 16) -178.71 0.000025 0.04 -178.66 57. D(H 8,C 7,C 6,C 0) 1.31 0.000064 0.08 1.39 58. D(C 9,C 7,C 6,C 0) -178.72 0.000057 0.17 -178.55 59. D(H 10,C 9,C 7,C 6) 179.80 0.000015 -0.05 179.75 60. D(C 11,C 9,C 7,H 8) 179.15 -0.000014 0.06 179.21 61. D(C 11,C 9,C 7,C 6) -0.83 -0.000007 -0.02 -0.85 62. D(H 10,C 9,C 7,H 8) -0.23 0.000008 0.04 -0.19 63. D(C 13,C 11,C 9,H 10) 179.30 -0.000036 -0.07 179.23 64. D(C 13,C 11,C 9,C 7) -0.07 -0.000014 -0.10 -0.17 65. D(H 12,C 11,C 9,H 10) -0.12 -0.000001 0.06 -0.06 66. D(H 12,C 11,C 9,C 7) -179.49 0.000021 0.03 -179.45 67. D(C 16,C 13,C 11,H 12) 179.84 -0.000009 -0.03 179.81 68. D(C 16,C 13,C 11,C 9) 0.43 0.000026 0.10 0.53 69. D(H 14,C 13,C 11,H 12) 0.00 0.000001 0.01 0.02 70. D(H 14,C 13,C 11,C 9) -179.41 0.000037 0.15 -179.26 71. D(H 15,C 16,C 6,C 7) 179.44 -0.000040 -0.21 179.23 72. D(H 15,C 16,C 6,C 0) -0.58 -0.000078 -0.25 -0.82 73. D(C 13,C 16,C 6,C 7) -0.92 -0.000011 -0.13 -1.05 74. D(C 6,C 16,C 13,C 11) 0.11 -0.000009 0.02 0.13 75. D(C 13,C 16,C 6,C 0) 179.07 -0.000049 -0.17 178.90 76. D(H 15,C 16,C 13,H 14) -0.41 0.000011 0.06 -0.35 77. D(H 15,C 16,C 13,C 11) 179.75 0.000022 0.10 179.85 78. D(C 6,C 16,C 13,H 14) 179.95 -0.000019 -0.02 179.92 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 23 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.319380 0.468549 -0.611947 C 1.050783 0.836005 -0.166040 H 1.723688 -0.021409 -0.275731 H 1.107147 1.132123 0.890556 H 1.528048 1.643255 -0.747950 H -0.410504 -0.398147 -1.262211 C -1.465373 1.190194 -0.336516 C -1.489259 2.399143 0.453180 H -0.555874 2.790310 0.843866 C -2.658327 3.077289 0.731606 H -2.602371 3.979792 1.336643 C -3.898369 2.653315 0.255918 H -4.806900 3.200795 0.475394 C -3.911278 1.493431 -0.532788 H -4.853938 1.130621 -0.936664 H -2.835827 -0.098261 -1.433981 C -2.765694 0.796017 -0.819076 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.603541 0.885430 -1.156412 1 C 6.0000 0 12.011 1.985692 1.579820 -0.313771 2 H 1.0000 0 1.008 3.257298 -0.040457 -0.521055 3 H 1.0000 0 1.008 2.092204 2.139402 1.682907 4 H 1.0000 0 1.008 2.887592 3.105302 -1.413420 5 H 1.0000 0 1.008 -0.775741 -0.752390 -2.385234 6 C 6.0000 0 12.011 -2.769154 2.249140 -0.635923 7 C 6.0000 0 12.011 -2.814292 4.533722 0.856385 8 H 1.0000 0 1.008 -1.050450 5.272921 1.594675 9 C 6.0000 0 12.011 -5.023510 5.815233 1.382536 10 H 1.0000 0 1.008 -4.917768 7.520716 2.525890 11 C 6.0000 0 12.011 -7.366850 5.014040 0.483615 12 H 1.0000 0 1.008 -9.083724 6.048625 0.898364 13 C 6.0000 0 12.011 -7.391245 2.822176 -1.006823 14 H 1.0000 0 1.008 -9.172613 2.136563 -1.770038 15 H 1.0000 0 1.008 -5.358936 -0.185686 -2.709832 16 C 6.0000 0 12.011 -5.226404 1.504254 -1.547828 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.487011521688 0.00000000 0.00000000 H 2 1 0 1.095441186222 110.03325463 0.00000000 H 2 1 3 1.098753035541 113.71743097 241.26573571 H 2 1 3 1.103654368633 114.90388442 117.86806242 H 1 2 3 1.087341318651 116.96947807 340.16458212 C 1 2 3 1.382002899466 125.11845233 164.62627857 C 7 1 2 1.444211483922 124.04208901 358.72903119 H 8 7 1 1.084829376282 118.98189116 1.38750544 C 8 7 1 1.379899982017 122.39349383 181.44649337 H 10 8 7 1.087985393376 118.44385392 179.75094048 C 10 8 7 1.394179812749 122.36101848 359.15183582 H 12 10 8 1.083203722743 121.54583321 180.54632099 C 12 10 8 1.402695639102 116.83957104 359.82980113 H 14 12 10 1.087820712531 119.50631485 180.73477654 H 14 12 10 2.121845575330 148.69789295 0.65329570 C 16 14 12 1.087547913774 34.48340839 359.75869167 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.810044533975 0.00000000 0.00000000 H 2 1 0 2.070083837777 110.03325463 0.00000000 H 2 1 3 2.076342325987 113.71743097 241.26573571 H 2 1 3 2.085604503222 114.90388442 117.86806242 H 1 2 3 2.054777306348 116.96947807 340.16458212 C 1 2 3 2.611606996276 125.11845233 164.62627857 C 7 1 2 2.729164184077 124.04208901 358.72903119 H 8 7 1 2.050030423205 118.98189116 1.38750544 C 8 7 1 2.607633058215 122.39349383 181.44649337 H 10 8 7 2.055994431187 118.44385392 179.75094048 C 10 8 7 2.634618027538 122.36101848 359.15183582 H 12 10 8 2.046958383228 121.54583321 180.54632099 C 12 10 8 2.650710607149 116.83957104 359.82980113 H 14 12 10 2.055683229491 119.50631485 180.73477654 H 14 12 10 4.009707035846 148.69789295 0.65329570 C 16 14 12 2.055167714550 34.48340839 359.75869167 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.218e-06 Time for diagonalization ... 0.016 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.025 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18888 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 18888 Total number of batches ... 306 Average number of points per batch ... 61 Average number of grid points per atom ... 1111 Average number of shells per batch ... 81.40 (65.65%) Average number of basis functions per batch ... 198.75 (65.81%) Average number of large shells per batch ... 63.83 (78.41%) Average number of large basis fcns per batch ... 154.58 (77.77%) Maximum spatial batch extension ... 22.82, 18.51, 22.44 au Average spatial batch extension ... 0.41, 0.38, 0.39 au Time for grid setup = 0.073 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 7003 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 7003 Total number of batches ... 118 Average number of points per batch ... 59 Average number of grid points per atom ... 412 Average number of shells per batch ... 84.50 (68.15%) Average number of basis functions per batch ... 209.38 (69.33%) Average number of large shells per batch ... 67.88 (80.33%) Average number of large basis fcns per batch ... 166.62 (79.58%) Maximum spatial batch extension ... 16.72, 11.74, 14.43 au Average spatial batch extension ... 0.58, 0.44, 0.58 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8888 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8888 Total number of batches ... 146 Average number of points per batch ... 60 Average number of grid points per atom ... 523 Average number of shells per batch ... 82.55 (66.57%) Average number of basis functions per batch ... 202.15 (66.94%) Average number of large shells per batch ... 65.70 (79.59%) Average number of large basis fcns per batch ... 159.60 (78.95%) Maximum spatial batch extension ... 14.07, 12.93, 16.29 au Average spatial batch extension ... 0.43, 0.40, 0.48 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16481 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 16481 Total number of batches ... 266 Average number of points per batch ... 61 Average number of grid points per atom ... 969 Average number of shells per batch ... 82.89 (66.84%) Average number of basis functions per batch ... 203.06 (67.24%) Average number of large shells per batch ... 66.17 (79.83%) Average number of large basis fcns per batch ... 160.86 (79.22%) Maximum spatial batch extension ... 17.71, 16.65, 20.09 au Average spatial batch extension ... 0.38, 0.38, 0.39 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.274 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 529 GEPOL Volume ... 1004.5470 GEPOL Surface-area ... 566.3671 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -309.7314192147 0.000000000000 0.00037863 0.00001264 0.0021092 0.003461722 1 -309.7315147606 -0.000095545833 0.00073361 0.00002355 0.0019050 0.003128917 2 -309.7316714840 -0.000156723413 0.00117200 0.00003740 0.0015234 0.002504013 3 -309.7318502887 -0.000178804749 0.00175134 0.00005618 0.0009150 0.001502183 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -309.73195105 -0.0001007622 0.000007 0.000007 0.000006 0.000000 *** Restarting incremental Fock matrix formation *** 5 -309.73195106 -0.0000000060 0.000005 0.000015 0.000007 0.000000 6 -309.73195105 0.0000000046 0.000009 0.000010 0.000005 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73306 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 73306 Total number of batches ... 1154 Average number of points per batch ... 63 Average number of grid points per atom ... 4312 Average number of shells per batch ... 77.51 (62.51%) Average number of basis functions per batch ... 188.02 (62.26%) Average number of large shells per batch ... 60.14 (77.59%) Average number of large basis fcns per batch ... 144.75 (76.98%) Maximum spatial batch extension ... 16.07, 17.66, 16.80 au Average spatial batch extension ... 0.25, 0.25, 0.26 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000237398 Integrated number of electrons ... 57.999811581 Previous integrated no of electrons ... 57.998706609 Old exchange energy = -5.210832588 Eh New exchange energy = -5.210852155 Eh Exchange energy change after final integration = -0.000019567 Eh Total energy after final integration = -309.732208022 Eh Final COS-X integration done in = 2.978 sec Total Energy : -309.73220802 Eh -8428.24186 eV Last Energy change ... -3.9669e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.4409e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhide.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 20 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.732208021983 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 17 Basis set dimensions ... 302 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.002394199 0.000522019 0.000679522 2 C : -0.003035286 0.003614236 0.002284900 3 H : -0.000190434 -0.000222670 -0.000055814 4 H : 0.000004185 -0.001777463 0.000547051 5 H : 0.000644901 -0.002530880 -0.001849595 6 H : 0.000434782 0.000180184 -0.000348368 7 C : 0.000804623 -0.001982758 -0.000478553 8 C : 0.000182373 0.001581560 0.001189475 9 H : -0.000338450 0.000069006 0.000113753 10 C : -0.000551626 -0.000146467 -0.000016213 11 H : -0.000145864 0.000030220 0.000031350 12 C : -0.000098129 0.000207204 0.000219056 13 H : -0.000029411 0.000180421 -0.000054762 14 C : 0.000574827 -0.000246547 -0.000127967 15 H : -0.000032138 0.000043528 -0.000177933 16 H : -0.000444170 0.000151270 -0.000132788 17 C : -0.001490529 -0.000035658 -0.000058049 Difference to translation invariance: : -0.0013161457 -0.0003627925 0.0017650633 Norm of the cartesian gradient ... 0.0077702958 RMS gradient ... 0.0010880590 MAX gradient ... 0.0036142365 ------- TIMINGS ------- Total SCF gradient time ... 6.102 sec One electron gradient .... 0.064 sec ( 1.1%) Prescreening matrices .... 0.125 sec ( 2.0%) RI-J Coulomb gradient .... 0.561 sec ( 9.2%) COSX gradient .... 3.016 sec ( 49.4%) XC gradient .... 1.691 sec ( 27.7%) CPCM gradient .... 0.310 sec ( 5.1%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.2%) Potential .... 0.300 sec ( 4.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 17 Number of internal coordinates .... 78 Current Energy .... -309.732208022 Eh Current gradient norm .... 0.007770296 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.985085234 Lowest eigenvalues of augmented Hessian: -0.000168220 0.002747865 0.006520735 0.016507650 0.021435209 Length of the computed step .... 0.174672282 The final length of the internal step .... 0.174672282 Converting the step to cartesian space: Initial RMS(Int)= 0.0197777414 Transforming coordinates: Iter 0: RMS(Cart)= 0.0306909159 RMS(Int)= 0.0197937518 Iter 1: RMS(Cart)= 0.0009376460 RMS(Int)= 0.0007198862 Iter 2: RMS(Cart)= 0.0000568066 RMS(Int)= 0.0000354471 Iter 3: RMS(Cart)= 0.0000034712 RMS(Int)= 0.0000026934 Iter 4: RMS(Cart)= 0.0000002119 RMS(Int)= 0.0000001326 Iter 5: RMS(Cart)= 0.0000000129 RMS(Int)= 0.0000000100 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000490108 0.0000050000 NO RMS gradient 0.0006588349 0.0001000000 NO MAX gradient 0.0021535900 0.0003000000 NO RMS step 0.0197777414 0.0020000000 NO MAX step 0.0772536919 0.0040000000 NO ........................................................ Max(Bonds) 0.0018 Max(Angles) 0.48 Max(Dihed) 4.43 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4870 -0.002154 -0.0018 1.4853 2. B(H 2,C 1) 1.0954 0.000062 -0.0001 1.0953 3. B(H 3,C 1) 1.0988 -0.000165 0.0013 1.1001 4. B(H 4,C 1) 1.1037 -0.000337 0.0003 1.1040 5. B(H 5,C 0) 1.0873 0.000075 0.0000 1.0874 6. B(C 6,C 0) 1.3820 0.000514 -0.0006 1.3814 7. B(C 7,C 6) 1.4442 0.002075 -0.0002 1.4440 8. B(H 8,C 7) 1.0848 -0.000186 0.0003 1.0851 9. B(C 9,C 7) 1.3799 0.000318 -0.0004 1.3795 10. B(H 10,C 9) 1.0880 0.000003 0.0001 1.0881 11. B(C 11,C 9) 1.3942 -0.000275 0.0000 1.3942 12. B(H 12,C 11) 1.0832 0.000030 -0.0001 1.0831 13. B(C 13,C 11) 1.4027 0.000136 0.0004 1.4031 14. B(H 14,C 13) 1.0878 0.000039 -0.0000 1.0878 15. B(C 16,C 6) 1.4419 0.001404 0.0001 1.4420 16. B(C 16,H 15) 1.0875 0.000011 0.0001 1.0877 17. B(C 16,C 13) 1.3714 -0.000515 0.0000 1.3714 18. A(C 1,C 0,H 5) 116.97 -0.001273 -0.05 116.92 19. A(C 1,C 0,C 6) 125.12 0.001609 0.06 125.18 20. A(H 5,C 0,C 6) 117.77 -0.000329 0.05 117.82 21. A(C 0,C 1,H 2) 110.03 -0.001110 0.11 110.14 22. A(H 3,C 1,H 4) 106.72 0.001859 -0.48 106.24 23. A(C 0,C 1,H 3) 113.72 0.000717 0.46 114.18 24. A(H 2,C 1,H 3) 106.01 -0.000323 -0.19 105.81 25. A(H 2,C 1,H 4) 104.72 -0.000841 -0.30 104.42 26. A(C 0,C 1,H 4) 114.90 -0.000388 0.28 115.19 27. A(C 7,C 6,C 16) 113.39 -0.000718 -0.07 113.31 28. A(C 0,C 6,C 7) 124.04 0.000513 -0.10 123.94 29. A(C 0,C 6,C 16) 122.57 0.000206 0.18 122.75 30. A(H 8,C 7,C 9) 118.62 -0.000129 0.06 118.69 31. A(C 6,C 7,C 9) 122.39 -0.000145 0.03 122.43 32. A(C 6,C 7,H 8) 118.98 0.000274 -0.10 118.89 33. A(C 7,C 9,C 11) 122.36 0.000259 0.06 122.42 34. A(C 7,C 9,H 10) 118.44 -0.000058 -0.01 118.43 35. A(H 10,C 9,C 11) 119.19 -0.000201 -0.04 119.15 36. A(H 12,C 11,C 13) 121.61 0.000063 0.10 121.71 37. A(C 9,C 11,C 13) 116.84 0.000057 -0.08 116.76 38. A(C 9,C 11,H 12) 121.55 -0.000121 -0.02 121.52 39. A(H 14,C 13,C 16) 118.47 -0.000286 -0.05 118.42 40. A(C 11,C 13,C 16) 122.02 0.000404 0.00 122.02 41. A(C 11,C 13,H 14) 119.51 -0.000118 0.05 119.56 42. A(C 13,C 16,H 15) 118.84 -0.000494 -0.13 118.71 43. A(C 6,C 16,H 15) 118.18 0.000352 0.08 118.25 44. A(C 6,C 16,C 13) 122.99 0.000142 0.05 123.04 45. D(H 2,C 1,C 0,H 5) -19.84 0.000116 3.81 -16.03 46. D(H 3,C 1,C 0,H 5) -138.57 0.000835 3.68 -134.89 47. D(H 4,C 1,C 0,H 5) 98.03 -0.002017 3.69 101.72 48. D(H 3,C 1,C 0,C 6) 45.89 0.000745 4.30 50.19 49. D(H 2,C 1,C 0,C 6) 164.63 0.000026 4.43 169.05 50. D(H 4,C 1,C 0,C 6) -77.51 -0.002106 4.31 -73.20 51. D(C 7,C 6,C 0,C 1) -1.27 0.000032 -0.71 -1.98 52. D(C 16,C 6,C 0,C 1) 178.78 0.000074 -0.70 178.09 53. D(C 16,C 6,C 0,H 5) 3.28 0.000021 -0.07 3.20 54. D(C 7,C 6,C 0,H 5) -176.78 -0.000021 -0.09 -176.86 55. D(C 9,C 7,C 6,C 16) 1.40 0.000047 0.06 1.46 56. D(H 8,C 7,C 6,C 16) -178.66 0.000054 -0.07 -178.73 57. D(H 8,C 7,C 6,C 0) 1.39 0.000092 -0.06 1.33 58. D(C 9,C 7,C 6,C 0) -178.55 0.000085 0.07 -178.48 59. D(H 10,C 9,C 7,C 6) 179.75 0.000010 -0.08 179.67 60. D(C 11,C 9,C 7,H 8) 179.21 -0.000033 0.14 179.35 61. D(C 11,C 9,C 7,C 6) -0.85 -0.000026 0.01 -0.84 62. D(H 10,C 9,C 7,H 8) -0.19 0.000002 0.05 -0.14 63. D(C 13,C 11,C 9,H 10) 179.23 -0.000061 0.02 179.25 64. D(C 13,C 11,C 9,C 7) -0.17 -0.000026 -0.07 -0.24 65. D(H 12,C 11,C 9,H 10) -0.06 0.000006 0.05 -0.01 66. D(H 12,C 11,C 9,C 7) -179.45 0.000041 -0.04 -179.49 67. D(C 16,C 13,C 11,H 12) 179.81 -0.000020 0.02 179.83 68. D(C 16,C 13,C 11,C 9) 0.53 0.000049 0.05 0.58 69. D(H 14,C 13,C 11,H 12) 0.02 -0.000004 0.03 0.05 70. D(H 14,C 13,C 11,C 9) -179.27 0.000065 0.06 -179.21 71. D(H 15,C 16,C 6,C 7) 179.23 -0.000074 -0.10 179.13 72. D(H 15,C 16,C 6,C 0) -0.82 -0.000112 -0.11 -0.93 73. D(C 13,C 16,C 6,C 7) -1.05 -0.000033 -0.09 -1.14 74. D(C 6,C 16,C 13,C 11) 0.13 -0.000010 0.03 0.16 75. D(C 13,C 16,C 6,C 0) 178.90 -0.000070 -0.10 178.80 76. D(H 15,C 16,C 13,H 14) -0.36 0.000019 0.03 -0.32 77. D(H 15,C 16,C 13,C 11) 179.85 0.000034 0.04 179.89 78. D(C 6,C 16,C 13,H 14) 179.92 -0.000025 0.02 179.95 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 24 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.321366 0.460761 -0.599436 C 1.048251 0.835980 -0.164299 H 1.739476 0.003723 -0.335238 H 1.130517 1.079075 0.905407 H 1.498677 1.683865 -0.709231 H -0.411227 -0.410426 -1.243881 C -1.466984 1.185053 -0.332363 C -1.489590 2.398212 0.450498 H -0.555133 2.787190 0.841544 C -2.656930 3.080621 0.723791 H -2.599280 3.985573 1.325117 C -3.898181 2.658170 0.249797 H -4.804766 3.209728 0.466531 C -3.912461 1.494429 -0.533822 H -4.854805 1.131264 -0.938088 H -2.841597 -0.103251 -1.426915 C -2.768033 0.793052 -0.815150 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.607295 0.870711 -1.132770 1 C 6.0000 0 12.011 1.980907 1.579774 -0.310480 2 H 1.0000 0 1.008 3.287133 0.007036 -0.633509 3 H 1.0000 0 1.008 2.136368 2.039155 1.710970 4 H 1.0000 0 1.008 2.832090 3.182043 -1.340252 5 H 1.0000 0 1.008 -0.777105 -0.775592 -2.350595 6 C 6.0000 0 12.011 -2.772198 2.239427 -0.628076 7 C 6.0000 0 12.011 -2.814918 4.531964 0.851317 8 H 1.0000 0 1.008 -1.049049 5.267026 1.590287 9 C 6.0000 0 12.011 -5.020869 5.821529 1.367766 10 H 1.0000 0 1.008 -4.911927 7.531642 2.504108 11 C 6.0000 0 12.011 -7.366494 5.023214 0.472047 12 H 1.0000 0 1.008 -9.079691 6.065507 0.881616 13 C 6.0000 0 12.011 -7.393479 2.824062 -1.008777 14 H 1.0000 0 1.008 -9.174252 2.137780 -1.772730 15 H 1.0000 0 1.008 -5.369841 -0.195117 -2.696478 16 C 6.0000 0 12.011 -5.230825 1.498650 -1.540410 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.485256281108 0.00000000 0.00000000 H 2 1 0 1.095291657258 110.13714231 0.00000000 H 2 1 3 1.100060015323 114.18442607 241.13040667 H 2 1 3 1.103966736372 115.19211485 117.75243856 H 1 2 3 1.087358893034 116.88796033 343.97298543 C 1 2 3 1.381436717358 125.14390991 169.05174739 C 7 1 2 1.443999911733 123.93719925 358.01958403 H 8 7 1 1.085095361855 118.88569447 1.33094694 C 8 7 1 1.379511349188 122.42845810 181.52048705 H 10 8 7 1.088051328319 118.42981244 179.67218371 C 10 8 7 1.394216364087 122.41985085 359.16292909 H 12 10 8 1.083090725326 121.52481117 180.50639495 C 12 10 8 1.403051943860 116.76031345 359.75942256 H 14 12 10 1.087811009879 119.55665448 180.79361326 H 14 12 10 2.120600770886 148.75774246 0.66572894 C 16 14 12 1.087670544432 34.55553485 359.82779687 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.806727609980 0.00000000 0.00000000 H 2 1 0 2.069801268987 110.13714231 0.00000000 H 2 1 3 2.078812159837 114.18442607 241.13040667 H 2 1 3 2.086194792702 115.19211485 117.75243856 H 1 2 3 2.054810517118 116.88796033 343.97298543 C 1 2 3 2.610537067149 125.14390991 169.05174739 C 7 1 2 2.728764370581 123.93719925 358.01958403 H 8 7 1 2.050533063095 118.88569447 1.33094694 C 8 7 1 2.606898648602 122.42845810 181.52048705 H 10 8 7 2.056119030171 118.42981244 179.67218371 C 10 8 7 2.634687099557 122.41985085 359.16292909 H 12 10 8 2.046744849057 121.52481117 180.50639495 C 12 10 8 2.651383925562 116.76031345 359.75942256 H 14 12 10 2.055664894136 119.55665448 180.79361326 H 14 12 10 4.007354696357 148.75774246 0.66572894 C 16 14 12 2.055399452909 34.55553485 359.82779687 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.220e-06 Time for diagonalization ... 0.016 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.025 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18883 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 18883 Total number of batches ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 1111 Average number of shells per batch ... 81.40 (65.65%) Average number of basis functions per batch ... 198.85 (65.84%) Average number of large shells per batch ... 64.25 (78.93%) Average number of large basis fcns per batch ... 155.40 (78.15%) Maximum spatial batch extension ... 22.81, 17.82, 22.44 au Average spatial batch extension ... 0.41, 0.37, 0.39 au Time for grid setup = 0.075 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 7001 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 7001 Total number of batches ... 118 Average number of points per batch ... 59 Average number of grid points per atom ... 412 Average number of shells per batch ... 84.00 (67.74%) Average number of basis functions per batch ... 207.38 (68.67%) Average number of large shells per batch ... 67.31 (80.13%) Average number of large basis fcns per batch ... 164.44 (79.29%) Maximum spatial batch extension ... 12.66, 11.80, 21.50 au Average spatial batch extension ... 0.44, 0.45, 0.60 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8891 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8891 Total number of batches ... 146 Average number of points per batch ... 60 Average number of grid points per atom ... 523 Average number of shells per batch ... 82.00 (66.13%) Average number of basis functions per batch ... 200.60 (66.42%) Average number of large shells per batch ... 65.25 (79.57%) Average number of large basis fcns per batch ... 159.15 (79.34%) Maximum spatial batch extension ... 13.70, 12.21, 23.45 au Average spatial batch extension ... 0.42, 0.40, 0.53 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16480 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 16480 Total number of batches ... 266 Average number of points per batch ... 61 Average number of grid points per atom ... 969 Average number of shells per batch ... 82.20 (66.29%) Average number of basis functions per batch ... 200.94 (66.54%) Average number of large shells per batch ... 65.31 (79.46%) Average number of large basis fcns per batch ... 158.46 (78.86%) Maximum spatial batch extension ... 20.73, 16.75, 21.07 au Average spatial batch extension ... 0.45, 0.39, 0.42 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.277 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 532 GEPOL Volume ... 1004.2577 GEPOL Surface-area ... 566.2715 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -309.7311668740 0.000000000000 0.00046540 0.00001333 0.0027518 0.004345188 1 -309.7313188499 -0.000151975893 0.00090156 0.00002531 0.0024806 0.003927828 2 -309.7315684579 -0.000249607983 0.00143848 0.00004030 0.0019813 0.003143100 3 -309.7318531782 -0.000284720307 0.00214461 0.00006060 0.0011869 0.001885756 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -309.73201361 -0.0001604313 0.000020 0.000020 0.000015 0.000000 *** Restarting incremental Fock matrix formation *** 5 -309.73201363 -0.0000000223 0.000007 0.000029 0.000010 0.000000 6 -309.73201363 0.0000000052 0.000013 0.000021 0.000007 0.000000 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73297 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 73297 Total number of batches ... 1153 Average number of points per batch ... 63 Average number of grid points per atom ... 4312 Average number of shells per batch ... 77.51 (62.51%) Average number of basis functions per batch ... 188.08 (62.28%) Average number of large shells per batch ... 60.30 (77.79%) Average number of large basis fcns per batch ... 145.26 (77.24%) Maximum spatial batch extension ... 17.32, 18.35, 15.92 au Average spatial batch extension ... 0.25, 0.25, 0.26 au Final grid set up in 0.4 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000268203 Integrated number of electrons ... 57.999878056 Previous integrated no of electrons ... 57.998404873 Old exchange energy = -5.210847155 Eh New exchange energy = -5.210866377 Eh Exchange energy change after final integration = -0.000019222 Eh Total energy after final integration = -309.732301052 Eh Final COS-X integration done in = 2.993 sec Total Energy : -309.73230105 Eh -8428.24440 eV Last Energy change ... -8.5078e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.2164e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhide.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 20 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.732301051967 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 17 Basis set dimensions ... 302 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.002476928 0.001071358 0.001709593 2 C : -0.004844843 0.002702635 0.001385610 3 H : 0.000176491 0.000092478 -0.000269372 4 H : 0.000465566 -0.001672823 0.000443005 5 H : 0.001362994 -0.002372136 -0.001520026 6 H : 0.000540315 0.000092920 -0.000324441 7 C : 0.001599149 -0.002417998 -0.000845274 8 C : -0.000427075 0.001765174 0.001222745 9 H : -0.000229903 0.000029650 0.000067820 10 C : -0.000231318 -0.000544583 -0.000295736 11 H : -0.000168803 0.000038957 0.000061795 12 C : -0.000501036 0.000571221 0.000484597 13 H : 0.000065613 0.000227244 -0.000006888 14 C : 0.000640519 -0.000529664 -0.000334126 15 H : 0.000002741 -0.000019511 -0.000204327 16 H : -0.000616301 0.000141321 -0.000190241 17 C : -0.001644813 0.000316409 0.000019373 Difference to translation invariance: : -0.0013337731 -0.0005073490 0.0014041071 Norm of the cartesian gradient ... 0.0087076519 RMS gradient ... 0.0012193151 MAX gradient ... 0.0048448426 ------- TIMINGS ------- Total SCF gradient time ... 6.110 sec One electron gradient .... 0.064 sec ( 1.1%) Prescreening matrices .... 0.126 sec ( 2.1%) RI-J Coulomb gradient .... 0.564 sec ( 9.2%) COSX gradient .... 3.029 sec ( 49.6%) XC gradient .... 1.702 sec ( 27.9%) CPCM gradient .... 0.310 sec ( 5.1%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.2%) Potential .... 0.300 sec ( 4.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 17 Number of internal coordinates .... 78 Current Energy .... -309.732301052 Eh Current gradient norm .... 0.008707652 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.979957017 Lowest eigenvalues of augmented Hessian: -0.000227529 0.002213031 0.006644960 0.016526700 0.021453900 Length of the computed step .... 0.203283457 The final length of the internal step .... 0.203283457 Converting the step to cartesian space: Initial RMS(Int)= 0.0230173189 Transforming coordinates: Iter 0: RMS(Cart)= 0.0367282127 RMS(Int)= 0.7116285973 Iter 1: RMS(Cart)= 0.0013012611 RMS(Int)= 0.0010156740 Iter 2: RMS(Cart)= 0.0000948586 RMS(Int)= 0.0000604693 Iter 3: RMS(Cart)= 0.0000069779 RMS(Int)= 0.0000055107 Iter 4: RMS(Cart)= 0.0000005219 RMS(Int)= 0.0000003459 Iter 5: RMS(Cart)= 0.0000000389 RMS(Int)= 0.0000000312 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000930300 0.0000050000 NO RMS gradient 0.0007573272 0.0001000000 NO MAX gradient 0.0026614610 0.0003000000 NO RMS step 0.0230173189 0.0020000000 NO MAX step 0.0913056549 0.0040000000 NO ........................................................ Max(Bonds) 0.0017 Max(Angles) 1.00 Max(Dihed) 5.23 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4853 -0.002661 -0.0005 1.4848 2. B(H 2,C 1) 1.0953 0.000085 -0.0006 1.0947 3. B(H 3,C 1) 1.1001 -0.000070 0.0017 1.1017 4. B(H 4,C 1) 1.1040 -0.000276 0.0006 1.1045 5. B(H 5,C 0) 1.0874 0.000088 -0.0002 1.0871 6. B(C 6,C 0) 1.3814 0.000283 -0.0005 1.3809 7. B(C 7,C 6) 1.4440 0.002083 -0.0016 1.4424 8. B(H 8,C 7) 1.0851 -0.000118 0.0004 1.0855 9. B(C 9,C 7) 1.3795 0.000130 -0.0006 1.3789 10. B(H 10,C 9) 1.0881 0.000036 0.0000 1.0881 11. B(C 11,C 9) 1.3942 -0.000270 0.0003 1.3946 12. B(H 12,C 11) 1.0831 -0.000009 -0.0001 1.0830 13. B(C 13,C 11) 1.4031 0.000364 0.0003 1.4033 14. B(H 14,C 13) 1.0878 0.000035 -0.0000 1.0878 15. B(C 16,C 6) 1.4420 0.001699 -0.0008 1.4412 16. B(C 16,H 15) 1.0877 0.000053 0.0001 1.0878 17. B(C 16,C 13) 1.3714 -0.000566 0.0003 1.3717 18. A(C 1,C 0,H 5) 116.89 -0.001853 0.20 117.09 19. A(C 1,C 0,C 6) 125.14 0.002481 -0.24 124.90 20. A(H 5,C 0,C 6) 117.78 -0.000628 0.23 118.02 21. A(C 0,C 1,H 2) 110.14 -0.000848 0.39 110.52 22. A(H 3,C 1,H 4) 106.25 0.001089 -1.00 105.24 23. A(C 0,C 1,H 3) 114.18 0.000986 0.30 114.49 24. A(H 2,C 1,H 3) 105.81 -0.000596 -0.08 105.73 25. A(H 2,C 1,H 4) 104.42 -0.001549 0.05 104.47 26. A(C 0,C 1,H 4) 115.19 0.000636 0.26 115.45 27. A(C 7,C 6,C 16) 113.31 -0.001127 0.00 113.32 28. A(C 0,C 6,C 7) 123.94 0.000852 -0.18 123.75 29. A(C 0,C 6,C 16) 122.75 0.000275 0.18 122.93 30. A(H 8,C 7,C 9) 118.69 -0.000140 0.09 118.78 31. A(C 6,C 7,C 9) 122.43 0.000032 0.04 122.47 32. A(C 6,C 7,H 8) 118.89 0.000108 -0.14 118.75 33. A(C 7,C 9,C 11) 122.42 0.000537 0.02 122.44 34. A(C 7,C 9,H 10) 118.43 -0.000155 -0.01 118.42 35. A(H 10,C 9,C 11) 119.15 -0.000382 -0.01 119.14 36. A(H 12,C 11,C 13) 121.71 0.000319 0.07 121.79 37. A(C 9,C 11,C 13) 116.76 -0.000258 -0.06 116.70 38. A(C 9,C 11,H 12) 121.52 -0.000062 -0.01 121.51 39. A(H 14,C 13,C 16) 118.42 -0.000369 -0.03 118.39 40. A(C 11,C 13,C 16) 122.02 0.000395 -0.03 122.00 41. A(C 11,C 13,H 14) 119.56 -0.000026 0.05 119.61 42. A(C 13,C 16,H 15) 118.71 -0.000792 -0.03 118.68 43. A(C 6,C 16,H 15) 118.25 0.000372 0.01 118.26 44. A(C 6,C 16,C 13) 123.04 0.000420 0.02 123.06 45. D(H 2,C 1,C 0,H 5) -16.03 0.000197 4.58 -11.45 46. D(H 3,C 1,C 0,H 5) -134.90 0.000911 4.22 -130.68 47. D(H 4,C 1,C 0,H 5) 101.73 -0.001991 5.08 106.80 48. D(H 3,C 1,C 0,C 6) 50.18 0.000945 4.37 54.55 49. D(H 2,C 1,C 0,C 6) 169.05 0.000231 4.73 173.78 50. D(H 4,C 1,C 0,C 6) -73.20 -0.001958 5.23 -67.96 51. D(C 7,C 6,C 0,C 1) -1.98 -0.000095 -0.36 -2.34 52. D(C 16,C 6,C 0,C 1) 178.09 -0.000089 -0.32 177.77 53. D(C 16,C 6,C 0,H 5) 3.21 -0.000000 -0.18 3.03 54. D(C 7,C 6,C 0,H 5) -176.86 -0.000007 -0.22 -177.08 55. D(C 9,C 7,C 6,C 16) 1.46 0.000067 -0.08 1.38 56. D(H 8,C 7,C 6,C 16) -178.73 0.000072 -0.24 -178.97 57. D(H 8,C 7,C 6,C 0) 1.33 0.000077 -0.20 1.13 58. D(C 9,C 7,C 6,C 0) -178.48 0.000072 -0.03 -178.51 59. D(H 10,C 9,C 7,C 6) 179.67 -0.000008 -0.07 179.60 60. D(C 11,C 9,C 7,H 8) 179.35 -0.000038 0.20 179.56 61. D(C 11,C 9,C 7,C 6) -0.84 -0.000033 0.03 -0.80 62. D(H 10,C 9,C 7,H 8) -0.14 -0.000013 0.10 -0.04 63. D(C 13,C 11,C 9,H 10) 179.25 -0.000070 0.16 179.40 64. D(C 13,C 11,C 9,C 7) -0.24 -0.000046 0.05 -0.19 65. D(H 12,C 11,C 9,H 10) -0.01 0.000020 -0.03 -0.03 66. D(H 12,C 11,C 9,C 7) -179.49 0.000045 -0.13 -179.63 67. D(C 16,C 13,C 11,H 12) 179.83 -0.000024 0.09 179.92 68. D(C 16,C 13,C 11,C 9) 0.57 0.000070 -0.09 0.49 69. D(H 14,C 13,C 11,H 12) 0.05 -0.000011 0.05 0.10 70. D(H 14,C 13,C 11,C 9) -179.21 0.000083 -0.13 -179.34 71. D(H 15,C 16,C 6,C 7) 179.13 -0.000094 0.14 179.27 72. D(H 15,C 16,C 6,C 0) -0.93 -0.000099 0.10 -0.83 73. D(C 13,C 16,C 6,C 7) -1.14 -0.000052 0.04 -1.10 74. D(C 6,C 16,C 13,C 11) 0.16 -0.000009 0.05 0.21 75. D(C 13,C 16,C 6,C 0) 178.80 -0.000056 -0.01 178.80 76. D(H 15,C 16,C 13,H 14) -0.32 0.000024 -0.01 -0.34 77. D(H 15,C 16,C 13,C 11) 179.89 0.000036 -0.06 179.84 78. D(C 6,C 16,C 13,H 14) 179.95 -0.000021 0.09 180.03 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 25 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.324830 0.450818 -0.593055 C 1.042234 0.837149 -0.161270 H 1.757627 0.042404 -0.395875 H 1.144757 1.021478 0.920078 H 1.458301 1.735965 -0.650133 H -0.412445 -0.426393 -1.229196 C -1.469429 1.177922 -0.332021 C -1.487000 2.393979 0.443502 H -0.549744 2.777644 0.834159 C -2.650404 3.083308 0.713210 H -2.588167 3.990465 1.310820 C -3.894389 2.664420 0.242235 H -4.798100 3.220744 0.458203 C -3.913709 1.495375 -0.533845 H -4.857368 1.131860 -0.934594 H -2.849227 -0.112362 -1.416505 C -2.771537 0.788243 -0.811454 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.613839 0.851923 -1.120712 1 C 6.0000 0 12.011 1.969536 1.581983 -0.304757 2 H 1.0000 0 1.008 3.321433 0.080131 -0.748095 3 H 1.0000 0 1.008 2.163277 1.930314 1.738695 4 H 1.0000 0 1.008 2.755789 3.280498 -1.228573 5 H 1.0000 0 1.008 -0.779409 -0.805765 -2.322843 6 C 6.0000 0 12.011 -2.776819 2.225949 -0.627428 7 C 6.0000 0 12.011 -2.810024 4.523965 0.838098 8 H 1.0000 0 1.008 -1.038866 5.248987 1.576331 9 C 6.0000 0 12.011 -5.008537 5.826608 1.347771 10 H 1.0000 0 1.008 -4.890927 7.540885 2.477091 11 C 6.0000 0 12.011 -7.359328 5.035024 0.457758 12 H 1.0000 0 1.008 -9.067094 6.086323 0.865879 13 C 6.0000 0 12.011 -7.395837 2.825850 -1.008820 14 H 1.0000 0 1.008 -9.179094 2.138906 -1.766126 15 H 1.0000 0 1.008 -5.384259 -0.212333 -2.676806 16 C 6.0000 0 12.011 -5.237445 1.489563 -1.533425 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.484773590109 0.00000000 0.00000000 H 2 1 0 1.094736006499 110.51559677 0.00000000 H 2 1 3 1.101726729331 114.49677578 240.76020482 H 2 1 3 1.104521390332 115.45837084 118.26111786 H 1 2 3 1.087129055252 117.02157150 348.55554429 C 1 2 3 1.380915360348 124.83288796 173.77879476 C 7 1 2 1.442407950340 123.75487703 357.65470915 H 8 7 1 1.085477088974 118.74871064 1.12822918 C 8 7 1 1.378921283528 122.47264840 181.48577223 H 10 8 7 1.088091897141 118.42081629 179.60029715 C 10 8 7 1.394554929710 122.43861932 359.19817225 H 12 10 8 1.082973340598 121.51503382 180.37242648 C 12 10 8 1.403331171494 116.69734806 359.80751268 H 14 12 10 1.087766077092 119.60902644 180.66255172 H 14 12 10 2.120619469419 148.74280987 0.62557458 C 16 14 12 1.087754922765 34.57599880 359.73536634 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.805815456185 0.00000000 0.00000000 H 2 1 0 2.068751241225 110.51559677 0.00000000 H 2 1 3 2.081961792856 114.49677578 240.76020482 H 2 1 3 2.087242936785 115.45837084 118.26111786 H 1 2 3 2.054376186655 117.02157150 348.55554429 C 1 2 3 2.609551845184 124.83288796 173.77879476 C 7 1 2 2.725755999534 123.75487703 357.65470915 H 8 7 1 2.051254422808 118.74871064 1.12822918 C 8 7 1 2.605783586104 122.47264840 181.48577223 H 10 8 7 2.056195694136 118.42081629 179.60029715 C 10 8 7 2.635326895861 122.43861932 359.19817225 H 12 10 8 2.046523024068 121.51503382 180.37242648 C 12 10 8 2.651911589318 116.69734806 359.80751268 H 14 12 10 2.055579983474 119.60902644 180.66255172 H 14 12 10 4.007390031464 148.74280987 0.62557458 C 16 14 12 2.055558904851 34.57599880 359.73536634 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.198e-06 Time for diagonalization ... 0.016 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.025 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18886 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 18886 Total number of batches ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 1111 Average number of shells per batch ... 82.03 (66.15%) Average number of basis functions per batch ... 200.12 (66.27%) Average number of large shells per batch ... 64.80 (79.00%) Average number of large basis fcns per batch ... 157.40 (78.65%) Maximum spatial batch extension ... 17.94, 17.39, 18.67 au Average spatial batch extension ... 0.35, 0.36, 0.37 au Time for grid setup = 0.076 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 6996 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 6996 Total number of batches ... 118 Average number of points per batch ... 59 Average number of grid points per atom ... 412 Average number of shells per batch ... 84.44 (68.09%) Average number of basis functions per batch ... 208.31 (68.98%) Average number of large shells per batch ... 67.81 (80.31%) Average number of large basis fcns per batch ... 166.06 (79.72%) Maximum spatial batch extension ... 12.66, 12.77, 13.48 au Average spatial batch extension ... 0.47, 0.47, 0.52 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8892 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8892 Total number of batches ... 146 Average number of points per batch ... 60 Average number of grid points per atom ... 523 Average number of shells per batch ... 82.60 (66.61%) Average number of basis functions per batch ... 202.30 (66.99%) Average number of large shells per batch ... 65.40 (79.18%) Average number of large basis fcns per batch ... 158.60 (78.40%) Maximum spatial batch extension ... 13.86, 13.74, 14.67 au Average spatial batch extension ... 0.47, 0.45, 0.49 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16470 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 16470 Total number of batches ... 265 Average number of points per batch ... 62 Average number of grid points per atom ... 969 Average number of shells per batch ... 81.66 (65.85%) Average number of basis functions per batch ... 198.86 (65.85%) Average number of large shells per batch ... 64.97 (79.57%) Average number of large basis fcns per batch ... 157.26 (79.08%) Maximum spatial batch extension ... 17.63, 16.67, 18.44 au Average spatial batch extension ... 0.39, 0.39, 0.40 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.289 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 528 GEPOL Volume ... 1003.2873 GEPOL Surface-area ... 565.7606 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -309.7309298780 0.000000000000 0.00050572 0.00001287 0.0036026 0.005120762 1 -309.7311409305 -0.000211052554 0.00097963 0.00002344 0.0032473 0.004628734 2 -309.7314872525 -0.000346321975 0.00156034 0.00003742 0.0025938 0.003704873 3 -309.7318826068 -0.000395354258 0.00231935 0.00005614 0.0015540 0.002223191 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -309.73210543 -0.0002228227 0.000026 0.000026 0.000024 0.000001 *** Restarting incremental Fock matrix formation *** 5 -309.73210549 -0.0000000599 0.000005 0.000033 0.000013 0.000000 6 -309.73210548 0.0000000069 0.000008 0.000025 0.000007 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73292 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 73292 Total number of batches ... 1153 Average number of points per batch ... 63 Average number of grid points per atom ... 4311 Average number of shells per batch ... 77.75 (62.70%) Average number of basis functions per batch ... 188.60 (62.45%) Average number of large shells per batch ... 60.49 (77.81%) Average number of large basis fcns per batch ... 145.59 (77.20%) Maximum spatial batch extension ... 17.85, 17.55, 15.40 au Average spatial batch extension ... 0.25, 0.24, 0.24 au Final grid set up in 0.4 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000346751 Integrated number of electrons ... 57.999955454 Previous integrated no of electrons ... 57.997776404 Old exchange energy = -5.210932563 Eh New exchange energy = -5.210952620 Eh Exchange energy change after final integration = -0.000020057 Eh Total energy after final integration = -309.732472287 Eh Final COS-X integration done in = 3.005 sec Total Energy : -309.73247229 Eh -8428.24905 eV Last Energy change ... 3.5256e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.9960e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhide.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 20 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.732472286675 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 17 Basis set dimensions ... 302 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.001556223 0.001079009 0.002283874 2 C : -0.005824261 0.001132343 0.000039188 3 H : 0.000505204 0.000438787 -0.000281929 4 H : 0.000918713 -0.000910938 0.000213662 5 H : 0.002067689 -0.001597114 -0.000629791 6 H : 0.000537611 0.000060860 -0.000277385 7 C : 0.002039942 -0.002110242 -0.000793839 8 C : -0.001165551 0.001342717 0.000737672 9 H : 0.000025103 -0.000058071 0.000033536 10 C : 0.000384119 -0.000956180 -0.000428297 11 H : -0.000140309 0.000040956 0.000099774 12 C : -0.000997496 0.000850521 0.000552076 13 H : 0.000145189 0.000233997 0.000040691 14 C : 0.000470657 -0.000647704 -0.000429873 15 H : 0.000036586 -0.000087596 -0.000189301 16 H : -0.000604623 0.000084445 -0.000174992 17 C : -0.001192364 0.000674868 0.000125258 Difference to translation invariance: : -0.0012375697 -0.0004293415 0.0009203241 Norm of the cartesian gradient ... 0.0085642599 RMS gradient ... 0.0011992363 MAX gradient ... 0.0058242612 ------- TIMINGS ------- Total SCF gradient time ... 6.103 sec One electron gradient .... 0.065 sec ( 1.1%) Prescreening matrices .... 0.125 sec ( 2.0%) RI-J Coulomb gradient .... 0.563 sec ( 9.2%) COSX gradient .... 3.029 sec ( 49.6%) XC gradient .... 1.671 sec ( 27.4%) CPCM gradient .... 0.309 sec ( 5.1%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.2%) Potential .... 0.300 sec ( 4.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 17 Number of internal coordinates .... 78 Current Energy .... -309.732472287 Eh Current gradient norm .... 0.008564260 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.979533116 Lowest eigenvalues of augmented Hessian: -0.000238165 0.001865606 0.006810528 0.016464636 0.021441593 Length of the computed step .... 0.205488785 The final length of the internal step .... 0.205488785 Converting the step to cartesian space: Initial RMS(Int)= 0.0232670232 Transforming coordinates: Iter 0: RMS(Cart)= 0.0394872065 RMS(Int)= 0.7115024115 Iter 1: RMS(Cart)= 0.0014199576 RMS(Int)= 0.0011205355 Iter 2: RMS(Cart)= 0.0001102869 RMS(Int)= 0.0000727564 Iter 3: RMS(Cart)= 0.0000087077 RMS(Int)= 0.0000071046 Iter 4: RMS(Cart)= 0.0000007226 RMS(Int)= 0.0000005145 Iter 5: RMS(Cart)= 0.0000000588 RMS(Int)= 0.0000000493 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001712347 0.0000050000 NO RMS gradient 0.0007101463 0.0001000000 NO MAX gradient 0.0024106466 0.0003000000 NO RMS step 0.0232670232 0.0020000000 NO MAX step 0.1032158937 0.0040000000 NO ........................................................ Max(Bonds) 0.0022 Max(Angles) 1.02 Max(Dihed) 5.91 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4848 -0.002291 0.0016 1.4864 2. B(H 2,C 1) 1.0947 0.000087 -0.0009 1.0938 3. B(H 3,C 1) 1.1017 0.000038 0.0016 1.1033 4. B(H 4,C 1) 1.1045 -0.000065 0.0003 1.1048 5. B(H 5,C 0) 1.0871 0.000065 -0.0005 1.0866 6. B(C 6,C 0) 1.3809 -0.000252 -0.0001 1.3808 7. B(C 7,C 6) 1.4424 0.001167 -0.0022 1.4402 8. B(H 8,C 7) 1.0855 0.000059 0.0002 1.0857 9. B(C 9,C 7) 1.3789 -0.000262 -0.0004 1.3785 10. B(H 10,C 9) 1.0881 0.000067 -0.0000 1.0881 11. B(C 11,C 9) 1.3946 -0.000044 0.0004 1.3950 12. B(H 12,C 11) 1.0830 -0.000054 -0.0001 1.0829 13. B(C 13,C 11) 1.4033 0.000521 -0.0001 1.4033 14. B(H 14,C 13) 1.0878 0.000022 -0.0001 1.0877 15. B(C 16,C 6) 1.4412 0.001386 -0.0016 1.4397 16. B(C 16,H 15) 1.0878 0.000083 -0.0000 1.0877 17. B(C 16,C 13) 1.3717 -0.000378 0.0005 1.3722 18. A(C 1,C 0,H 5) 117.02 -0.001831 0.46 117.48 19. A(C 1,C 0,C 6) 124.83 0.002411 -0.57 124.26 20. A(H 5,C 0,C 6) 117.95 -0.000588 0.44 118.39 21. A(C 0,C 1,H 2) 110.52 -0.000390 0.46 110.97 22. A(H 3,C 1,H 4) 105.26 -0.000285 -1.02 104.25 23. A(C 0,C 1,H 3) 114.50 0.001144 0.01 114.51 24. A(H 2,C 1,H 3) 105.72 -0.000797 0.12 105.85 25. A(H 2,C 1,H 4) 104.46 -0.002043 0.54 105.00 26. A(C 0,C 1,H 4) 115.46 0.001901 -0.10 115.36 27. A(C 7,C 6,C 16) 113.32 -0.001196 0.12 113.43 28. A(C 0,C 6,C 7) 123.75 0.000803 -0.24 123.52 29. A(C 0,C 6,C 16) 122.93 0.000394 0.12 123.05 30. A(H 8,C 7,C 9) 118.78 -0.000070 0.09 118.87 31. A(C 6,C 7,C 9) 122.47 0.000279 0.02 122.49 32. A(C 6,C 7,H 8) 118.75 -0.000209 -0.11 118.64 33. A(C 7,C 9,C 11) 122.44 0.000702 -0.06 122.38 34. A(C 7,C 9,H 10) 118.42 -0.000255 0.01 118.43 35. A(H 10,C 9,C 11) 119.14 -0.000447 0.05 119.19 36. A(H 12,C 11,C 13) 121.79 0.000572 -0.02 121.77 37. A(C 9,C 11,C 13) 116.70 -0.000627 0.02 116.71 38. A(C 9,C 11,H 12) 121.52 0.000054 0.01 121.52 39. A(H 14,C 13,C 16) 118.39 -0.000354 0.02 118.42 40. A(C 11,C 13,C 16) 122.00 0.000235 -0.04 121.96 41. A(C 11,C 13,H 14) 119.61 0.000118 0.02 119.63 42. A(C 13,C 16,H 15) 118.68 -0.000858 0.13 118.80 43. A(C 6,C 16,H 15) 118.26 0.000253 -0.08 118.18 44. A(C 6,C 16,C 13) 123.06 0.000605 -0.05 123.02 45. D(H 2,C 1,C 0,H 5) -11.44 0.000131 4.97 -6.48 46. D(H 3,C 1,C 0,H 5) -130.68 0.000665 4.47 -126.22 47. D(H 4,C 1,C 0,H 5) 106.82 -0.001519 5.91 112.73 48. D(H 3,C 1,C 0,C 6) 54.54 0.000833 3.56 58.10 49. D(H 2,C 1,C 0,C 6) 173.78 0.000299 4.06 177.84 50. D(H 4,C 1,C 0,C 6) -67.96 -0.001352 5.01 -62.95 51. D(C 7,C 6,C 0,C 1) -2.35 -0.000236 0.53 -1.81 52. D(C 16,C 6,C 0,C 1) 177.76 -0.000259 0.55 178.31 53. D(C 16,C 6,C 0,H 5) 3.03 -0.000033 -0.40 2.63 54. D(C 7,C 6,C 0,H 5) -177.08 -0.000010 -0.41 -177.49 55. D(C 9,C 7,C 6,C 16) 1.39 0.000086 -0.32 1.06 56. D(H 8,C 7,C 6,C 16) -178.97 0.000060 -0.37 -179.34 57. D(H 8,C 7,C 6,C 0) 1.13 0.000037 -0.36 0.77 58. D(C 9,C 7,C 6,C 0) -178.51 0.000063 -0.31 -178.83 59. D(H 10,C 9,C 7,C 6) 179.60 -0.000039 0.03 179.63 60. D(C 11,C 9,C 7,H 8) 179.56 -0.000038 0.25 179.81 61. D(C 11,C 9,C 7,C 6) -0.80 -0.000064 0.20 -0.60 62. D(H 10,C 9,C 7,H 8) -0.04 -0.000012 0.08 0.04 63. D(C 13,C 11,C 9,H 10) 179.40 -0.000047 0.24 179.64 64. D(C 13,C 11,C 9,C 7) -0.19 -0.000022 0.07 -0.12 65. D(H 12,C 11,C 9,H 10) -0.03 0.000026 -0.12 -0.16 66. D(H 12,C 11,C 9,C 7) -179.63 0.000051 -0.29 -179.92 67. D(C 16,C 13,C 11,H 12) 179.92 -0.000018 0.15 180.07 68. D(C 16,C 13,C 11,C 9) 0.49 0.000059 -0.21 0.28 69. D(H 14,C 13,C 11,H 12) 0.10 -0.000016 0.08 0.17 70. D(H 14,C 13,C 11,C 9) -179.34 0.000061 -0.28 -179.62 71. D(H 15,C 16,C 6,C 7) 179.27 -0.000077 0.37 179.63 72. D(H 15,C 16,C 6,C 0) -0.83 -0.000055 0.36 -0.47 73. D(C 13,C 16,C 6,C 7) -1.10 -0.000054 0.19 -0.91 74. D(C 6,C 16,C 13,C 11) 0.21 -0.000011 0.08 0.29 75. D(C 13,C 16,C 6,C 0) 178.80 -0.000031 0.18 178.98 76. D(H 15,C 16,C 13,H 14) -0.34 0.000015 -0.03 -0.37 77. D(H 15,C 16,C 13,C 11) 179.84 0.000016 -0.10 179.73 78. D(C 6,C 16,C 13,H 14) -179.97 -0.000013 0.15 -179.81 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 26 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.328214 0.442664 -0.598762 C 1.033969 0.839753 -0.155869 H 1.774375 0.088855 -0.446354 H 1.142602 0.963661 0.935069 H 1.410156 1.789615 -0.576343 H -0.412532 -0.441893 -1.224160 C -1.471878 1.170957 -0.337311 C -1.480887 2.388314 0.432224 H -0.539678 2.765508 0.820330 C -2.639018 3.086275 0.700418 H -2.570186 3.995659 1.293839 C -3.886626 2.670277 0.235180 H -4.787614 3.230116 0.453172 C -3.914368 1.495114 -0.531235 H -4.861419 1.131001 -0.923176 H -2.856724 -0.124697 -1.404177 C -2.775388 0.781840 -0.808586 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.620234 0.836514 -1.131497 1 C 6.0000 0 12.011 1.953919 1.586903 -0.294550 2 H 1.0000 0 1.008 3.353084 0.167911 -0.843488 3 H 1.0000 0 1.008 2.159205 1.821056 1.767024 4 H 1.0000 0 1.008 2.664808 3.381882 -1.089131 5 H 1.0000 0 1.008 -0.779572 -0.835057 -2.313327 6 C 6.0000 0 12.011 -2.781447 2.212787 -0.637425 7 C 6.0000 0 12.011 -2.798471 4.513259 0.816786 8 H 1.0000 0 1.008 -1.019843 5.226054 1.550199 9 C 6.0000 0 12.011 -4.987022 5.832215 1.323599 10 H 1.0000 0 1.008 -4.856948 7.550701 2.445002 11 C 6.0000 0 12.011 -7.344659 5.046091 0.444425 12 H 1.0000 0 1.008 -9.047279 6.104035 0.856372 13 C 6.0000 0 12.011 -7.397084 2.825357 -1.003889 14 H 1.0000 0 1.008 -9.186750 2.137282 -1.744549 15 H 1.0000 0 1.008 -5.398427 -0.235642 -2.653510 16 C 6.0000 0 12.011 -5.244723 1.477464 -1.528006 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.486397252228 0.00000000 0.00000000 H 2 1 0 1.093815033575 110.96569779 0.00000000 H 2 1 3 1.103313205054 114.51031288 240.25997861 H 2 1 3 1.104786203426 115.36187409 119.22110800 H 1 2 3 1.086587997212 117.39279411 353.52505870 C 1 2 3 1.380845740664 124.17369521 177.82847635 C 7 1 2 1.440216511706 123.51537489 358.18157136 H 8 7 1 1.085715098155 118.63542154 0.76930816 C 8 7 1 1.378530385161 122.49116609 181.17303328 H 10 8 7 1.088055413557 118.43271165 179.63722741 C 10 8 7 1.395000685638 122.37691226 359.40511914 H 12 10 8 1.082922254398 121.51963997 180.07924772 C 12 10 8 1.403270309208 116.71550447 359.87854296 H 14 12 10 1.087703939121 119.62722024 180.37500013 H 14 12 10 2.122363294022 148.64239263 0.50765003 C 16 14 12 1.087728607585 34.51011607 359.56224618 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.808883732923 0.00000000 0.00000000 H 2 1 0 2.067010854622 110.96569779 0.00000000 H 2 1 3 2.084959797491 114.51031288 240.25997861 H 2 1 3 2.087743361010 115.36187409 119.22110800 H 1 2 3 2.053353735137 117.39279411 353.52505870 C 1 2 3 2.609420283046 124.17369521 177.82847635 C 7 1 2 2.721614780676 123.51537489 358.18157136 H 8 7 1 2.051704194976 118.63542154 0.76930816 C 8 7 1 2.605044895244 122.49116609 181.17303328 H 10 8 7 2.056126750153 118.43271165 179.63722741 C 10 8 7 2.636169252487 122.37691226 359.40511914 H 12 10 8 2.046426485141 121.51963997 180.07924772 C 12 10 8 2.651796576266 116.71550447 359.87854296 H 14 12 10 2.055462559726 119.62722024 180.37500013 H 14 12 10 4.010685382388 148.64239263 0.50765003 C 16 14 12 2.055509176367 34.51011607 359.56224618 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.153e-06 Time for diagonalization ... 0.016 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.024 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18871 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 18871 Total number of batches ... 304 Average number of points per batch ... 62 Average number of grid points per atom ... 1110 Average number of shells per batch ... 82.23 (66.32%) Average number of basis functions per batch ... 201.10 (66.59%) Average number of large shells per batch ... 65.49 (79.64%) Average number of large basis fcns per batch ... 159.33 (79.23%) Maximum spatial batch extension ... 17.60, 17.41, 18.65 au Average spatial batch extension ... 0.36, 0.37, 0.36 au Time for grid setup = 0.074 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 6996 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 6996 Total number of batches ... 117 Average number of points per batch ... 59 Average number of grid points per atom ... 412 Average number of shells per batch ... 84.31 (67.99%) Average number of basis functions per batch ... 208.44 (69.02%) Average number of large shells per batch ... 67.62 (80.21%) Average number of large basis fcns per batch ... 166.00 (79.64%) Maximum spatial batch extension ... 13.40, 12.88, 13.56 au Average spatial batch extension ... 0.48, 0.48, 0.51 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8889 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8889 Total number of batches ... 147 Average number of points per batch ... 60 Average number of grid points per atom ... 523 Average number of shells per batch ... 81.85 (66.01%) Average number of basis functions per batch ... 200.15 (66.27%) Average number of large shells per batch ... 65.00 (79.41%) Average number of large basis fcns per batch ... 158.10 (78.99%) Maximum spatial batch extension ... 14.26, 13.86, 14.54 au Average spatial batch extension ... 0.45, 0.45, 0.47 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16456 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 16456 Total number of batches ... 265 Average number of points per batch ... 62 Average number of grid points per atom ... 968 Average number of shells per batch ... 82.11 (66.22%) Average number of basis functions per batch ... 200.17 (66.28%) Average number of large shells per batch ... 65.34 (79.58%) Average number of large basis fcns per batch ... 158.66 (79.26%) Maximum spatial batch extension ... 18.51, 16.69, 18.44 au Average spatial batch extension ... 0.40, 0.40, 0.39 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.278 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 525 GEPOL Volume ... 1004.0512 GEPOL Surface-area ... 566.1311 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -309.7308398013 0.000000000000 0.00108077 0.00002098 0.0041244 0.005443983 1 -309.7310751480 -0.000235346748 0.00177663 0.00003504 0.0037162 0.004920399 2 -309.7314606416 -0.000385493562 0.00281539 0.00005581 0.0029707 0.003938806 3 -309.7319008359 -0.000440194295 0.00409078 0.00008292 0.0017815 0.002363607 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -309.73214894 -0.0002481037 0.000034 0.000034 0.000054 0.000001 *** Restarting incremental Fock matrix formation *** 5 -309.73214899 -0.0000000506 0.000006 0.000029 0.000014 0.000000 6 -309.73214898 0.0000000061 0.000010 0.000022 0.000007 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73275 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.2 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 73275 Total number of batches ... 1153 Average number of points per batch ... 63 Average number of grid points per atom ... 4310 Average number of shells per batch ... 77.88 (62.81%) Average number of basis functions per batch ... 189.13 (62.63%) Average number of large shells per batch ... 60.58 (77.79%) Average number of large basis fcns per batch ... 145.90 (77.14%) Maximum spatial batch extension ... 17.80, 16.60, 15.42 au Average spatial batch extension ... 0.24, 0.24, 0.24 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000481416 Integrated number of electrons ... 57.999968527 Previous integrated no of electrons ... 57.996556962 Old exchange energy = -5.211056435 Eh New exchange energy = -5.211076461 Eh Exchange energy change after final integration = -0.000020027 Eh Total energy after final integration = -309.732650423 Eh Final COS-X integration done in = 2.988 sec Total Energy : -309.73265042 Eh -8428.25390 eV Last Energy change ... 4.5288e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.6613e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhide.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 20 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.732650422716 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 17 Basis set dimensions ... 302 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000086251 0.000171564 0.001764702 2 C : -0.004833309 -0.000218829 -0.001160537 3 H : 0.000534921 0.000553301 -0.000069443 4 H : 0.001001434 0.000209070 0.000084946 5 H : 0.002122116 -0.000494218 0.000490003 6 H : 0.000452706 0.000131825 -0.000217485 7 C : 0.001651219 -0.001014437 -0.000229738 8 C : -0.001571596 0.000427114 -0.000021117 9 H : 0.000325066 -0.000176616 0.000014534 10 C : 0.000935188 -0.000941147 -0.000414005 11 H : -0.000062774 0.000030260 0.000119446 12 C : -0.001242208 0.000746098 0.000362113 13 H : 0.000159233 0.000167783 0.000072345 14 C : 0.000129478 -0.000409210 -0.000276005 15 H : 0.000053408 -0.000125927 -0.000129281 16 H : -0.000355603 0.000001971 -0.000083122 17 C : -0.000270297 0.000783342 0.000167866 Difference to translation invariance: : -0.0010572673 -0.0001580577 0.0004752201 Norm of the cartesian gradient ... 0.0068408822 RMS gradient ... 0.0009579151 MAX gradient ... 0.0048333090 ------- TIMINGS ------- Total SCF gradient time ... 6.083 sec One electron gradient .... 0.065 sec ( 1.1%) Prescreening matrices .... 0.125 sec ( 2.1%) RI-J Coulomb gradient .... 0.562 sec ( 9.2%) COSX gradient .... 3.009 sec ( 49.5%) XC gradient .... 1.692 sec ( 27.8%) CPCM gradient .... 0.307 sec ( 5.0%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.1%) Potential .... 0.298 sec ( 4.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 17 Number of internal coordinates .... 78 Current Energy .... -309.732650423 Eh Current gradient norm .... 0.006840882 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.988872208 Lowest eigenvalues of augmented Hessian: -0.000139002 0.001649322 0.006776032 0.016322985 0.021415218 Length of the computed step .... 0.150441541 The final length of the internal step .... 0.150441541 Converting the step to cartesian space: Initial RMS(Int)= 0.0170341501 Transforming coordinates: Iter 0: RMS(Cart)= 0.0275333748 RMS(Int)= 1.0028395251 Iter 1: RMS(Cart)= 0.0006892964 RMS(Int)= 0.0005245506 Iter 2: RMS(Cart)= 0.0000356846 RMS(Int)= 0.0000234258 Iter 3: RMS(Cart)= 0.0000019068 RMS(Int)= 0.0000015400 Iter 4: RMS(Cart)= 0.0000001057 RMS(Int)= 0.0000000740 Iter 5: RMS(Cart)= 0.0000000058 RMS(Int)= 0.0000000048 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001781360 0.0000050000 NO RMS gradient 0.0005410147 0.0001000000 NO MAX gradient 0.0025218267 0.0003000000 NO RMS step 0.0170341501 0.0020000000 NO MAX step 0.0805159093 0.0040000000 NO ........................................................ Max(Bonds) 0.0025 Max(Angles) 0.66 Max(Dihed) 4.61 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4864 -0.001008 0.0025 1.4889 2. B(H 2,C 1) 1.0938 0.000031 -0.0007 1.0931 3. B(H 3,C 1) 1.1033 0.000155 0.0007 1.1040 4. B(H 4,C 1) 1.1048 0.000207 -0.0005 1.1043 5. B(H 5,C 0) 1.0866 -0.000022 -0.0005 1.0861 6. B(C 6,C 0) 1.3808 -0.000739 0.0002 1.3811 7. B(C 7,C 6) 1.4402 -0.000263 -0.0009 1.4394 8. B(H 8,C 7) 1.0857 0.000267 -0.0002 1.0855 9. B(C 9,C 7) 1.3785 -0.000619 0.0002 1.3787 10. B(H 10,C 9) 1.0881 0.000075 -0.0001 1.0880 11. B(C 11,C 9) 1.3950 0.000283 0.0001 1.3951 12. B(H 12,C 11) 1.0829 -0.000086 0.0001 1.0830 13. B(C 13,C 11) 1.4033 0.000459 -0.0004 1.4029 14. B(H 14,C 13) 1.0877 0.000001 -0.0000 1.0877 15. B(C 16,C 6) 1.4397 0.000455 -0.0011 1.4386 16. B(C 16,H 15) 1.0877 0.000081 -0.0001 1.0876 17. B(C 16,C 13) 1.3722 -0.000011 0.0002 1.3724 18. A(C 1,C 0,H 5) 117.39 -0.000987 0.46 117.85 19. A(C 1,C 0,C 6) 124.17 0.000938 -0.41 123.76 20. A(H 5,C 0,C 6) 118.30 0.000035 0.41 118.71 21. A(C 0,C 1,H 2) 110.97 0.000019 0.13 111.10 22. A(H 3,C 1,H 4) 104.26 -0.001504 -0.23 104.03 23. A(C 0,C 1,H 3) 114.51 0.001028 -0.18 114.33 24. A(H 2,C 1,H 3) 105.85 -0.000730 0.25 106.09 25. A(H 2,C 1,H 4) 104.99 -0.001843 0.66 105.65 26. A(C 0,C 1,H 4) 115.36 0.002522 -0.54 114.83 27. A(C 7,C 6,C 16) 113.43 -0.000764 0.16 113.60 28. A(C 0,C 6,C 7) 123.52 0.000179 -0.15 123.37 29. A(C 0,C 6,C 16) 123.05 0.000586 -0.01 123.04 30. A(H 8,C 7,C 9) 118.87 0.000086 0.04 118.91 31. A(C 6,C 7,C 9) 122.49 0.000464 -0.04 122.45 32. A(C 6,C 7,H 8) 118.64 -0.000550 0.00 118.64 33. A(C 7,C 9,C 11) 122.38 0.000551 -0.10 122.28 34. A(C 7,C 9,H 10) 118.43 -0.000258 0.03 118.46 35. A(H 10,C 9,C 11) 119.19 -0.000293 0.07 119.26 36. A(H 12,C 11,C 13) 121.76 0.000632 -0.11 121.65 37. A(C 9,C 11,C 13) 116.72 -0.000780 0.10 116.82 38. A(C 9,C 11,H 12) 121.52 0.000148 0.01 121.53 39. A(H 14,C 13,C 16) 118.42 -0.000253 0.06 118.47 40. A(C 11,C 13,C 16) 121.96 0.000027 -0.02 121.93 41. A(C 11,C 13,H 14) 119.63 0.000226 -0.03 119.59 42. A(C 13,C 16,H 15) 118.80 -0.000543 0.18 118.99 43. A(C 6,C 16,H 15) 118.18 0.000043 -0.09 118.09 44. A(C 6,C 16,C 13) 123.02 0.000501 -0.10 122.92 45. D(H 2,C 1,C 0,H 5) -6.47 -0.000059 4.02 -2.45 46. D(H 3,C 1,C 0,H 5) -126.21 0.000157 3.72 -122.49 47. D(H 4,C 1,C 0,H 5) 112.75 -0.000686 4.61 117.36 48. D(H 3,C 1,C 0,C 6) 58.09 0.000398 1.91 60.00 49. D(H 2,C 1,C 0,C 6) 177.83 0.000183 2.21 180.04 50. D(H 4,C 1,C 0,C 6) -62.95 -0.000444 2.80 -60.15 51. D(C 7,C 6,C 0,C 1) -1.82 -0.000244 1.03 -0.79 52. D(C 16,C 6,C 0,C 1) 178.30 -0.000298 1.07 179.37 53. D(C 16,C 6,C 0,H 5) 2.64 -0.000014 -0.80 1.84 54. D(C 7,C 6,C 0,H 5) -177.48 0.000040 -0.84 -178.32 55. D(C 9,C 7,C 6,C 16) 1.06 0.000077 -0.44 0.63 56. D(H 8,C 7,C 6,C 16) -179.34 0.000032 -0.32 -179.66 57. D(H 8,C 7,C 6,C 0) 0.77 -0.000019 -0.28 0.49 58. D(C 9,C 7,C 6,C 0) -178.83 0.000026 -0.39 -179.22 59. D(H 10,C 9,C 7,C 6) 179.64 -0.000058 0.16 179.80 60. D(C 11,C 9,C 7,H 8) 179.81 -0.000004 0.14 179.95 61. D(C 11,C 9,C 7,C 6) -0.59 -0.000051 0.25 -0.35 62. D(H 10,C 9,C 7,H 8) 0.04 -0.000011 0.05 0.09 63. D(C 13,C 11,C 9,H 10) 179.64 -0.000005 0.18 179.82 64. D(C 13,C 11,C 9,C 7) -0.12 -0.000013 0.09 -0.03 65. D(H 12,C 11,C 9,H 10) -0.15 0.000025 -0.14 -0.30 66. D(H 12,C 11,C 9,C 7) -179.92 0.000018 -0.23 -180.15 67. D(C 16,C 13,C 11,H 12) -179.93 -0.000001 0.11 -179.82 68. D(C 16,C 13,C 11,C 9) 0.28 0.000030 -0.22 0.06 69. D(H 14,C 13,C 11,H 12) 0.17 -0.000010 0.06 0.23 70. D(H 14,C 13,C 11,C 9) -179.62 0.000022 -0.26 -179.89 71. D(H 15,C 16,C 6,C 7) 179.63 -0.000036 0.36 179.99 72. D(H 15,C 16,C 6,C 0) -0.48 0.000013 0.32 -0.15 73. D(C 13,C 16,C 6,C 7) -0.92 -0.000058 0.31 -0.60 74. D(C 6,C 16,C 13,C 11) 0.28 0.000010 0.01 0.29 75. D(C 13,C 16,C 6,C 0) 178.98 -0.000009 0.27 179.25 76. D(H 15,C 16,C 13,H 14) -0.37 -0.000001 0.00 -0.36 77. D(H 15,C 16,C 13,C 11) 179.73 -0.000009 -0.04 179.69 78. D(C 6,C 16,C 13,H 14) -179.82 0.000018 0.05 -179.76 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 27 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.329125 0.441667 -0.610983 C 1.029115 0.841817 -0.150753 H 1.783237 0.120335 -0.475893 H 1.133076 0.920180 0.945540 H 1.374682 1.822255 -0.523169 H -0.412532 -0.451990 -1.222549 C -1.472450 1.169003 -0.344265 C -1.475145 2.386456 0.423557 H -0.531799 2.760744 0.808731 C -2.630483 3.089403 0.691732 H -2.557818 4.000593 1.281722 C -3.879832 2.673172 0.230996 H -4.780092 3.233551 0.450954 C -3.913780 1.493683 -0.527800 H -4.864003 1.128817 -0.911212 H -2.859438 -0.133767 -1.395456 C -2.777042 0.777100 -0.806891 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.621956 0.834629 -1.154590 1 C 6.0000 0 12.011 1.944745 1.590803 -0.284883 2 H 1.0000 0 1.008 3.369829 0.227401 -0.899308 3 H 1.0000 0 1.008 2.141204 1.738888 1.786812 4 H 1.0000 0 1.008 2.597773 3.443563 -0.988646 5 H 1.0000 0 1.008 -0.779573 -0.854138 -2.310283 6 C 6.0000 0 12.011 -2.782528 2.209095 -0.650567 7 C 6.0000 0 12.011 -2.787620 4.509749 0.800407 8 H 1.0000 0 1.008 -1.004955 5.217051 1.528280 9 C 6.0000 0 12.011 -4.970893 5.838126 1.307183 10 H 1.0000 0 1.008 -4.833576 7.560026 2.422104 11 C 6.0000 0 12.011 -7.331819 5.051564 0.436519 12 H 1.0000 0 1.008 -9.033065 6.110525 0.852179 13 C 6.0000 0 12.011 -7.395972 2.822652 -0.997398 14 H 1.0000 0 1.008 -9.191633 2.133156 -1.721941 15 H 1.0000 0 1.008 -5.403555 -0.252783 -2.637029 16 C 6.0000 0 12.011 -5.247849 1.468507 -1.524802 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.488874112910 0.00000000 0.00000000 H 2 1 0 1.093138351714 111.10104494 0.00000000 H 2 1 3 1.103996326761 114.32667275 239.96157117 H 2 1 3 1.104250464358 114.82581721 119.81221872 H 1 2 3 1.086091085848 117.72683822 357.55833314 C 1 2 3 1.381067695077 123.64054210 180.02958761 C 7 1 2 1.439358220561 123.36881879 359.19901695 H 8 7 1 1.085519410154 118.63962706 0.48640109 C 8 7 1 1.378716113681 122.45128184 180.77801577 H 10 8 7 1.087950567469 118.45915462 179.79977363 C 10 8 7 1.395133195016 122.28065161 359.65689558 H 12 10 8 1.082993338610 121.53099603 179.84792509 C 12 10 8 1.402896805818 116.81598482 359.97029009 H 14 12 10 1.087683836556 119.59288338 180.10821609 H 14 12 10 2.124395427337 148.53722017 0.32812456 C 16 14 12 1.087601530335 34.41018733 359.48874515 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.813564321285 0.00000000 0.00000000 H 2 1 0 2.065732111225 111.10104494 0.00000000 H 2 1 3 2.086250710432 114.32667275 239.96157117 H 2 1 3 2.086730960892 114.82581721 119.81221872 H 1 2 3 2.052414708745 117.72683822 357.55833314 C 1 2 3 2.609839716101 123.64054210 180.02958761 C 7 1 2 2.719992845469 123.36881879 359.19901695 H 8 7 1 2.051334398247 118.63962706 0.48640109 C 8 7 1 2.605395871282 122.45128184 180.77801577 H 10 8 7 2.055928619761 118.45915462 179.79977363 C 10 8 7 2.636419658923 122.28065161 359.65689558 H 12 10 8 2.046560814835 121.53099603 179.84792509 C 12 10 8 2.651090757150 116.81598482 359.97029009 H 14 12 10 2.055424571384 119.59288338 180.10821609 H 14 12 10 4.014525557821 148.53722017 0.32812456 C 16 14 12 2.055269035168 34.41018733 359.48874515 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.122e-06 Time for diagonalization ... 0.016 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.025 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18873 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 18873 Total number of batches ... 303 Average number of points per batch ... 62 Average number of grid points per atom ... 1110 Average number of shells per batch ... 82.28 (66.36%) Average number of basis functions per batch ... 201.15 (66.61%) Average number of large shells per batch ... 65.38 (79.46%) Average number of large basis fcns per batch ... 158.97 (79.03%) Maximum spatial batch extension ... 17.70, 16.74, 18.62 au Average spatial batch extension ... 0.36, 0.38, 0.36 au Time for grid setup = 0.074 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 6988 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 6988 Total number of batches ... 117 Average number of points per batch ... 59 Average number of grid points per atom ... 411 Average number of shells per batch ... 83.81 (67.59%) Average number of basis functions per batch ... 206.81 (68.48%) Average number of large shells per batch ... 66.62 (79.49%) Average number of large basis fcns per batch ... 163.12 (78.88%) Maximum spatial batch extension ... 13.39, 12.95, 13.63 au Average spatial batch extension ... 0.48, 0.47, 0.51 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8878 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8878 Total number of batches ... 146 Average number of points per batch ... 60 Average number of grid points per atom ... 522 Average number of shells per batch ... 82.20 (66.29%) Average number of basis functions per batch ... 200.90 (66.52%) Average number of large shells per batch ... 65.10 (79.20%) Average number of large basis fcns per batch ... 158.00 (78.65%) Maximum spatial batch extension ... 14.28, 13.92, 14.48 au Average spatial batch extension ... 0.45, 0.44, 0.46 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16450 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 16450 Total number of batches ... 265 Average number of points per batch ... 62 Average number of grid points per atom ... 968 Average number of shells per batch ... 82.20 (66.29%) Average number of basis functions per batch ... 200.09 (66.25%) Average number of large shells per batch ... 65.34 (79.49%) Average number of large basis fcns per batch ... 158.66 (79.29%) Maximum spatial batch extension ... 17.56, 16.69, 18.44 au Average spatial batch extension ... 0.38, 0.38, 0.40 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.281 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 526 GEPOL Volume ... 1003.6381 GEPOL Surface-area ... 565.3955 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -309.7314350644 0.000000000000 0.00136980 0.00002799 0.0031460 0.003920775 1 -309.7315556121 -0.000120547692 0.00248422 0.00005035 0.0028429 0.003543606 2 -309.7317531177 -0.000197505584 0.00379249 0.00007954 0.0022727 0.002835239 3 -309.7319783334 -0.000225215671 0.00544021 0.00011708 0.0013630 0.001700725 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -309.73210522 -0.0001268829 0.000021 0.000021 0.000037 0.000001 *** Restarting incremental Fock matrix formation *** 5 -309.73210525 -0.0000000306 0.000008 0.000036 0.000009 0.000000 6 -309.73210525 -0.0000000038 0.000015 0.000025 0.000005 0.000000 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73247 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.2 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 73247 Total number of batches ... 1153 Average number of points per batch ... 63 Average number of grid points per atom ... 4309 Average number of shells per batch ... 77.80 (62.74%) Average number of basis functions per batch ... 188.79 (62.51%) Average number of large shells per batch ... 60.47 (77.73%) Average number of large basis fcns per batch ... 145.76 (77.21%) Maximum spatial batch extension ... 17.79, 17.32, 15.45 au Average spatial batch extension ... 0.24, 0.25, 0.24 au Final grid set up in 0.4 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000605047 Integrated number of electrons ... 57.999930284 Previous integrated no of electrons ... 57.995353925 Old exchange energy = -5.211132998 Eh New exchange energy = -5.211151602 Eh Exchange energy change after final integration = -0.000018604 Eh Total energy after final integration = -309.732728895 Eh Final COS-X integration done in = 2.976 sec Total Energy : -309.73272889 Eh -8428.25604 eV Last Energy change ... 7.1101e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.7289e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhide.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 20 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.732728894727 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 17 Basis set dimensions ... 302 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001237050 -0.000797415 0.000634804 2 C : -0.002580354 -0.000325339 -0.001086873 3 H : 0.000255802 0.000310422 0.000054800 4 H : 0.000630942 0.000722382 0.000067317 5 H : 0.001389955 0.000087635 0.000886271 6 H : 0.000371120 0.000196103 -0.000131038 7 C : 0.000876867 -0.000025743 0.000154468 8 C : -0.001200848 -0.000150738 -0.000317318 9 H : 0.000365076 -0.000229491 -0.000016489 10 C : 0.000899956 -0.000522742 -0.000164447 11 H : 0.000004941 0.000016032 0.000078157 12 C : -0.000991611 0.000319834 0.000029068 13 H : 0.000092359 0.000081691 0.000059748 14 C : -0.000090527 0.000013918 0.000031516 15 H : 0.000036546 -0.000102833 -0.000077914 16 H : -0.000086977 -0.000030247 0.000000250 17 C : 0.000346154 0.000476309 0.000083870 Difference to translation invariance: : -0.0009176473 0.0000397755 0.0002861896 Norm of the cartesian gradient ... 0.0044360702 RMS gradient ... 0.0006211741 MAX gradient ... 0.0025803537 ------- TIMINGS ------- Total SCF gradient time ... 6.112 sec One electron gradient .... 0.064 sec ( 1.1%) Prescreening matrices .... 0.127 sec ( 2.1%) RI-J Coulomb gradient .... 0.565 sec ( 9.2%) COSX gradient .... 3.011 sec ( 49.3%) XC gradient .... 1.714 sec ( 28.0%) CPCM gradient .... 0.313 sec ( 5.1%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.1%) Potential .... 0.303 sec ( 5.0%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 17 Number of internal coordinates .... 78 Current Energy .... -309.732728895 Eh Current gradient norm .... 0.004436070 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.989801416 Lowest eigenvalues of augmented Hessian: -0.000090587 0.001377220 0.006380525 0.016281316 0.021437463 Length of the computed step .... 0.143921853 The final length of the internal step .... 0.143921853 Converting the step to cartesian space: Initial RMS(Int)= 0.0162959409 Transforming coordinates: Iter 0: RMS(Cart)= 0.0233200784 RMS(Int)= 1.4213512584 Iter 1: RMS(Cart)= 0.0005387987 RMS(Int)= 0.0003971368 Iter 2: RMS(Cart)= 0.0000239626 RMS(Int)= 0.0000155165 Iter 3: RMS(Cart)= 0.0000010893 RMS(Int)= 0.0000008393 Iter 4: RMS(Cart)= 0.0000000491 RMS(Int)= 0.0000000319 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000784720 0.0000050000 NO RMS gradient 0.0004130029 0.0001000000 NO MAX gradient 0.0019421792 0.0003000000 NO RMS step 0.0162959409 0.0020000000 NO MAX step 0.0732744233 0.0040000000 NO ........................................................ Max(Bonds) 0.0020 Max(Angles) 0.73 Max(Dihed) 4.20 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4889 0.000108 0.0020 1.4909 2. B(H 2,C 1) 1.0931 -0.000006 -0.0004 1.0927 3. B(H 3,C 1) 1.1040 0.000148 0.0003 1.1043 4. B(H 4,C 1) 1.1043 0.000264 -0.0010 1.1033 5. B(H 5,C 0) 1.0861 -0.000113 -0.0002 1.0859 6. B(C 6,C 0) 1.3811 -0.000869 0.0005 1.3816 7. B(C 7,C 6) 1.4394 -0.000886 0.0003 1.4397 8. B(H 8,C 7) 1.0855 0.000270 -0.0004 1.0851 9. B(C 9,C 7) 1.3787 -0.000597 0.0006 1.3793 10. B(H 10,C 9) 1.0880 0.000045 -0.0001 1.0878 11. B(C 11,C 9) 1.3951 0.000430 -0.0003 1.3949 12. B(H 12,C 11) 1.0830 -0.000073 0.0001 1.0831 13. B(C 13,C 11) 1.4029 0.000206 -0.0004 1.4025 14. B(H 14,C 13) 1.0877 -0.000008 0.0000 1.0877 15. B(C 16,C 6) 1.4386 -0.000302 -0.0003 1.4383 16. B(C 16,H 15) 1.0876 0.000042 -0.0001 1.0875 17. B(C 16,C 13) 1.3724 0.000225 -0.0001 1.3723 18. A(C 1,C 0,H 5) 117.73 -0.000088 0.31 118.04 19. A(C 1,C 0,C 6) 123.64 -0.000641 -0.16 123.48 20. A(H 5,C 0,C 6) 118.59 0.000721 0.21 118.80 21. A(C 0,C 1,H 2) 111.10 0.000036 -0.10 111.01 22. A(H 3,C 1,H 4) 104.03 -0.001562 0.32 104.35 23. A(C 0,C 1,H 3) 114.33 0.000683 -0.16 114.17 24. A(H 2,C 1,H 3) 106.10 -0.000379 0.23 106.33 25. A(H 2,C 1,H 4) 105.65 -0.001056 0.55 106.20 26. A(C 0,C 1,H 4) 114.83 0.001942 -0.73 114.10 27. A(C 7,C 6,C 16) 113.60 -0.000176 0.14 113.74 28. A(C 0,C 6,C 7) 123.37 -0.000427 -0.05 123.32 29. A(C 0,C 6,C 16) 123.04 0.000603 -0.09 122.94 30. A(H 8,C 7,C 9) 118.91 0.000200 -0.01 118.90 31. A(C 6,C 7,C 9) 122.45 0.000395 -0.08 122.37 32. A(C 6,C 7,H 8) 118.64 -0.000595 0.09 118.73 33. A(C 7,C 9,C 11) 122.28 0.000197 -0.08 122.20 34. A(C 7,C 9,H 10) 118.46 -0.000152 0.03 118.49 35. A(H 10,C 9,C 11) 119.26 -0.000045 0.05 119.31 36. A(H 12,C 11,C 13) 121.65 0.000423 -0.14 121.52 37. A(C 9,C 11,C 13) 116.82 -0.000555 0.13 116.95 38. A(C 9,C 11,H 12) 121.53 0.000132 0.01 121.54 39. A(H 14,C 13,C 16) 118.47 -0.000162 0.07 118.55 40. A(C 11,C 13,C 16) 121.93 -0.000035 -0.02 121.92 41. A(C 11,C 13,H 14) 119.59 0.000197 -0.06 119.53 42. A(C 13,C 16,H 15) 118.99 -0.000110 0.14 119.13 43. A(C 6,C 16,H 15) 118.09 -0.000065 -0.05 118.04 44. A(C 6,C 16,C 13) 122.92 0.000175 -0.09 122.83 45. D(H 2,C 1,C 0,H 5) -2.44 -0.000158 4.07 1.62 46. D(H 3,C 1,C 0,H 5) -122.48 -0.000173 3.94 -118.54 47. D(H 4,C 1,C 0,H 5) 117.37 -0.000136 4.20 121.57 48. D(H 3,C 1,C 0,C 6) 59.99 0.000021 1.74 61.73 49. D(H 2,C 1,C 0,C 6) -179.97 0.000036 1.86 -178.11 50. D(H 4,C 1,C 0,C 6) -60.16 0.000058 2.00 -58.16 51. D(C 7,C 6,C 0,C 1) -0.80 -0.000171 1.19 0.39 52. D(C 16,C 6,C 0,C 1) 179.36 -0.000192 1.16 180.52 53. D(C 16,C 6,C 0,H 5) 1.85 0.000023 -1.13 0.72 54. D(C 7,C 6,C 0,H 5) -178.31 0.000044 -1.10 -179.41 55. D(C 9,C 7,C 6,C 16) 0.63 0.000041 -0.43 0.20 56. D(H 8,C 7,C 6,C 16) -179.66 0.000004 -0.26 -179.92 57. D(H 8,C 7,C 6,C 0) 0.49 -0.000016 -0.29 0.19 58. D(C 9,C 7,C 6,C 0) -179.22 0.000021 -0.46 -179.69 59. D(H 10,C 9,C 7,C 6) 179.80 -0.000037 0.18 179.98 60. D(C 11,C 9,C 7,H 8) 179.95 0.000017 0.07 180.02 61. D(C 11,C 9,C 7,C 6) -0.34 -0.000022 0.24 -0.11 62. D(H 10,C 9,C 7,H 8) 0.09 0.000002 0.01 0.10 63. D(C 13,C 11,C 9,H 10) 179.83 0.000014 0.12 179.95 64. D(C 13,C 11,C 9,C 7) -0.03 -0.000001 0.07 0.04 65. D(H 12,C 11,C 9,H 10) -0.30 0.000007 -0.09 -0.38 66. D(H 12,C 11,C 9,C 7) 179.85 -0.000008 -0.14 179.70 67. D(C 16,C 13,C 11,H 12) -179.82 0.000007 0.06 -179.76 68. D(C 16,C 13,C 11,C 9) 0.06 -0.000002 -0.15 -0.09 69. D(H 14,C 13,C 11,H 12) 0.23 0.000001 0.03 0.26 70. D(H 14,C 13,C 11,C 9) -179.89 -0.000007 -0.18 -180.07 71. D(H 15,C 16,C 6,C 7) 179.99 0.000005 0.24 180.23 72. D(H 15,C 16,C 6,C 0) -0.16 0.000023 0.27 0.12 73. D(C 13,C 16,C 6,C 7) -0.60 -0.000042 0.34 -0.26 74. D(C 6,C 16,C 13,C 11) 0.29 0.000025 -0.06 0.22 75. D(C 13,C 16,C 6,C 0) 179.25 -0.000023 0.38 179.63 76. D(H 15,C 16,C 13,H 14) -0.36 -0.000016 0.07 -0.30 77. D(H 15,C 16,C 13,C 11) 179.69 -0.000022 0.04 179.73 78. D(C 6,C 16,C 13,H 14) -179.76 0.000030 -0.04 -179.80 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 28 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.328056 0.445198 -0.622416 C 1.027976 0.841788 -0.146415 H 1.788666 0.144321 -0.505486 H 1.129927 0.873577 0.952719 H 1.347193 1.843881 -0.479812 H -0.413943 -0.459043 -1.217433 C -1.471795 1.170320 -0.348836 C -1.471208 2.388709 0.418085 H -0.527620 2.763560 0.800985 C -2.626157 3.093881 0.684962 H -2.552714 4.007177 1.271378 C -3.875429 2.674878 0.227317 H -4.776299 3.234548 0.447261 C -3.912689 1.491635 -0.524696 H -4.865101 1.125597 -0.901538 H -2.859049 -0.140484 -1.387681 C -2.777132 0.773478 -0.804134 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.619936 0.841302 -1.176197 1 C 6.0000 0 12.011 1.942593 1.590749 -0.276685 2 H 1.0000 0 1.008 3.380090 0.272728 -0.955231 3 H 1.0000 0 1.008 2.135253 1.650821 1.800378 4 H 1.0000 0 1.008 2.545827 3.484429 -0.906713 5 H 1.0000 0 1.008 -0.782239 -0.867465 -2.300615 6 C 6.0000 0 12.011 -2.781290 2.211584 -0.659204 7 C 6.0000 0 12.011 -2.780180 4.514007 0.790067 8 H 1.0000 0 1.008 -0.997058 5.222372 1.513641 9 C 6.0000 0 12.011 -4.962718 5.846587 1.294391 10 H 1.0000 0 1.008 -4.823930 7.572467 2.402557 11 C 6.0000 0 12.011 -7.323500 5.054787 0.429566 12 H 1.0000 0 1.008 -9.025897 6.112409 0.845201 13 C 6.0000 0 12.011 -7.393910 2.818781 -0.991531 14 H 1.0000 0 1.008 -9.193708 2.127070 -1.703659 15 H 1.0000 0 1.008 -5.402820 -0.265477 -2.622337 16 C 6.0000 0 12.011 -5.248019 1.461662 -1.519594 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.490866465736 0.00000000 0.00000000 H 2 1 0 1.092722209379 111.00660933 0.00000000 H 2 1 3 1.104310052126 114.16784095 239.83876426 H 2 1 3 1.103287230028 114.09802448 119.94560869 H 1 2 3 1.085850726523 117.93185581 1.63856193 C 1 2 3 1.381589194698 123.37618033 181.87806738 C 7 1 2 1.439667261714 123.32075611 0.37330184 H 8 7 1 1.085118641101 118.72976988 0.19343162 C 8 7 1 1.379274116919 122.37194876 180.31533797 H 10 8 7 1.087836635785 118.48984680 179.98226198 C 10 8 7 1.394877241021 122.20112431 359.89662136 H 12 10 8 1.083130621902 121.53837764 179.70356417 C 12 10 8 1.402489063565 116.94554214 0.03828119 H 14 12 10 1.087695392170 119.53475163 179.92662480 H 14 12 10 2.125726367944 148.46060127 0.14042733 C 16 14 12 1.087458107974 34.32918100 359.55300460 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.817329322488 0.00000000 0.00000000 H 2 1 0 2.064945716179 111.00660933 0.00000000 H 2 1 3 2.086843565454 114.16784095 239.83876426 H 2 1 3 2.084910711806 114.09802448 119.94560869 H 1 2 3 2.051960495449 117.93185581 1.63856193 C 1 2 3 2.610825207565 123.37618033 181.87806738 C 7 1 2 2.720576848612 123.32075611 0.37330184 H 8 7 1 2.050577054494 118.72976988 0.19343162 C 8 7 1 2.606450344583 122.37194876 180.31533797 H 10 8 7 2.055713320080 118.48984680 179.98226198 C 10 8 7 2.635935975970 122.20112431 359.89662136 H 12 10 8 2.046820242659 121.53837764 179.70356417 C 12 10 8 2.650320235957 116.94554214 0.03828119 H 14 12 10 2.055446408330 119.53475163 179.92662480 H 14 12 10 4.017040671069 148.46060127 0.14042733 C 16 14 12 2.054998006183 34.32918100 359.55300460 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.111e-06 Time for diagonalization ... 0.015 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.024 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18872 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 18872 Total number of batches ... 304 Average number of points per batch ... 62 Average number of grid points per atom ... 1110 Average number of shells per batch ... 82.44 (66.48%) Average number of basis functions per batch ... 201.62 (66.76%) Average number of large shells per batch ... 65.10 (78.97%) Average number of large basis fcns per batch ... 158.03 (78.38%) Maximum spatial batch extension ... 17.70, 18.35, 14.82 au Average spatial batch extension ... 0.35, 0.36, 0.36 au Time for grid setup = 0.071 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 6986 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 6986 Total number of batches ... 117 Average number of points per batch ... 59 Average number of grid points per atom ... 411 Average number of shells per batch ... 84.12 (67.84%) Average number of basis functions per batch ... 207.12 (68.58%) Average number of large shells per batch ... 66.69 (79.27%) Average number of large basis fcns per batch ... 163.31 (78.85%) Maximum spatial batch extension ... 12.66, 12.98, 13.23 au Average spatial batch extension ... 0.45, 0.45, 0.47 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8876 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8876 Total number of batches ... 146 Average number of points per batch ... 60 Average number of grid points per atom ... 522 Average number of shells per batch ... 82.65 (66.65%) Average number of basis functions per batch ... 202.45 (67.04%) Average number of large shells per batch ... 65.40 (79.13%) Average number of large basis fcns per batch ... 159.40 (78.74%) Maximum spatial batch extension ... 14.27, 13.96, 13.07 au Average spatial batch extension ... 0.44, 0.46, 0.45 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16445 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 16445 Total number of batches ... 265 Average number of points per batch ... 62 Average number of grid points per atom ... 967 Average number of shells per batch ... 81.86 (66.01%) Average number of basis functions per batch ... 199.97 (66.22%) Average number of large shells per batch ... 64.57 (78.88%) Average number of large basis fcns per batch ... 156.40 (78.21%) Maximum spatial batch extension ... 18.50, 17.27, 15.94 au Average spatial batch extension ... 0.39, 0.38, 0.38 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.274 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 529 GEPOL Volume ... 1003.6978 GEPOL Surface-area ... 565.3058 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -309.7314768263 0.000000000000 0.00146359 0.00003133 0.0028874 0.003494140 1 -309.7315732896 -0.000096463325 0.00264216 0.00005696 0.0026011 0.003158108 2 -309.7317313293 -0.000158039643 0.00427082 0.00008992 0.0020805 0.002526641 3 -309.7319116007 -0.000180271403 0.00676631 0.00013294 0.0012480 0.001515456 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -309.73201323 -0.0001016251 0.000007 0.000007 0.000036 0.000001 *** Restarting incremental Fock matrix formation *** 5 -309.73201326 -0.0000000303 0.000005 0.000028 0.000017 0.000000 6 -309.73201325 0.0000000066 0.000010 0.000020 0.000007 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73252 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.2 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 73252 Total number of batches ... 1154 Average number of points per batch ... 63 Average number of grid points per atom ... 4309 Average number of shells per batch ... 78.04 (62.94%) Average number of basis functions per batch ... 189.05 (62.60%) Average number of large shells per batch ... 60.57 (77.61%) Average number of large basis fcns per batch ... 145.92 (77.19%) Maximum spatial batch extension ... 17.08, 17.32, 15.48 au Average spatial batch extension ... 0.24, 0.24, 0.24 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000731516 Integrated number of electrons ... 57.999895526 Previous integrated no of electrons ... 57.994150079 Old exchange energy = -5.211143384 Eh New exchange energy = -5.211159430 Eh Exchange energy change after final integration = -0.000016046 Eh Total energy after final integration = -309.732760817 Eh Final COS-X integration done in = 3.007 sec Total Energy : -309.73276082 Eh -8428.25691 eV Last Energy change ... -6.6411e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.9960e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhide.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 20 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.732760817217 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 17 Basis set dimensions ... 302 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001448296 -0.001374517 -0.000425317 2 C : -0.000383904 0.000156125 -0.000216592 3 H : -0.000093372 -0.000034431 0.000005461 4 H : 0.000141188 0.000654478 0.000116688 5 H : 0.000432406 0.000283939 0.000635400 6 H : 0.000292994 0.000214715 -0.000081225 7 C : -0.000012605 0.000517347 0.000362843 8 C : -0.000381647 -0.000233865 -0.000233504 9 H : 0.000211108 -0.000189004 -0.000054517 10 C : 0.000415912 -0.000019546 0.000064679 11 H : 0.000028999 0.000001295 0.000022010 12 C : -0.000411418 -0.000150615 -0.000215579 13 H : -0.000009009 0.000014071 0.000023931 14 C : -0.000142525 0.000356068 0.000265653 15 H : -0.000006497 -0.000044351 -0.000041365 16 H : 0.000071313 -0.000011149 0.000029369 17 C : 0.000488617 0.000036769 -0.000020843 Difference to translation invariance: : -0.0008067352 0.0001773298 0.0002370925 Norm of the cartesian gradient ... 0.0027003451 RMS gradient ... 0.0003781240 MAX gradient ... 0.0014482958 ------- TIMINGS ------- Total SCF gradient time ... 6.127 sec One electron gradient .... 0.065 sec ( 1.1%) Prescreening matrices .... 0.125 sec ( 2.0%) RI-J Coulomb gradient .... 0.565 sec ( 9.2%) COSX gradient .... 3.030 sec ( 49.5%) XC gradient .... 1.642 sec ( 26.8%) CPCM gradient .... 0.308 sec ( 5.0%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.2%) Potential .... 0.299 sec ( 4.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 17 Number of internal coordinates .... 78 Current Energy .... -309.732760817 Eh Current gradient norm .... 0.002700345 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.994234525 Lowest eigenvalues of augmented Hessian: -0.000045202 0.001162211 0.006036717 0.016472807 0.021437473 Length of the computed step .... 0.107849171 The final length of the internal step .... 0.107849171 Converting the step to cartesian space: Initial RMS(Int)= 0.0122115140 Transforming coordinates: Iter 0: RMS(Cart)= 0.0157122698 RMS(Int)= 1.4214385686 Iter 1: RMS(Cart)= 0.0002559461 RMS(Int)= 0.0001833145 Iter 2: RMS(Cart)= 0.0000075933 RMS(Int)= 0.0000052306 Iter 3: RMS(Cart)= 0.0000002322 RMS(Int)= 0.0000001786 Iter 4: RMS(Cart)= 0.0000000071 RMS(Int)= 0.0000000048 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000319225 0.0000050000 NO RMS gradient 0.0003400230 0.0001000000 NO MAX gradient 0.0015992331 0.0003000000 NO RMS step 0.0122115140 0.0020000000 NO MAX step 0.0546331081 0.0040000000 NO ........................................................ Max(Bonds) 0.0008 Max(Angles) 0.50 Max(Dihed) 3.13 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4909 0.000683 0.0005 1.4914 2. B(H 2,C 1) 1.0927 0.000001 -0.0002 1.0926 3. B(H 3,C 1) 1.1043 0.000122 0.0001 1.1044 4. B(H 4,C 1) 1.1033 0.000213 -0.0008 1.1024 5. B(H 5,C 0) 1.0859 -0.000144 0.0001 1.0859 6. B(C 6,C 0) 1.3816 -0.000545 0.0002 1.3818 7. B(C 7,C 6) 1.4397 -0.000714 0.0008 1.4405 8. B(H 8,C 7) 1.0851 0.000132 -0.0003 1.0848 9. B(C 9,C 7) 1.3793 -0.000318 0.0005 1.3798 10. B(H 10,C 9) 1.0878 0.000002 -0.0000 1.0878 11. B(C 11,C 9) 1.3949 0.000324 -0.0004 1.3945 12. B(H 12,C 11) 1.0831 -0.000028 0.0001 1.0832 13. B(C 13,C 11) 1.4025 -0.000080 -0.0001 1.4024 14. B(H 14,C 13) 1.0877 0.000001 0.0000 1.0877 15. B(C 16,C 6) 1.4383 -0.000599 0.0004 1.4387 16. B(C 16,H 15) 1.0875 0.000000 -0.0001 1.0874 17. B(C 16,C 13) 1.3723 0.000243 -0.0002 1.3721 18. A(C 1,C 0,H 5) 117.93 0.000492 0.11 118.04 19. A(C 1,C 0,C 6) 123.38 -0.001599 0.18 123.56 20. A(H 5,C 0,C 6) 118.69 0.001107 -0.03 118.66 21. A(C 0,C 1,H 2) 111.01 -0.000193 -0.12 110.89 22. A(H 3,C 1,H 4) 104.35 -0.000875 0.42 104.78 23. A(C 0,C 1,H 3) 114.17 0.000281 -0.03 114.13 24. A(H 2,C 1,H 3) 106.33 0.000049 0.09 106.42 25. A(H 2,C 1,H 4) 106.20 -0.000163 0.22 106.42 26. A(C 0,C 1,H 4) 114.10 0.000808 -0.50 113.59 27. A(C 7,C 6,C 16) 113.73 0.000283 0.05 113.78 28. A(C 0,C 6,C 7) 123.32 -0.000762 0.07 123.39 29. A(C 0,C 6,C 16) 122.94 0.000479 -0.11 122.83 30. A(H 8,C 7,C 9) 118.90 0.000244 -0.04 118.86 31. A(C 6,C 7,C 9) 122.37 0.000141 -0.06 122.31 32. A(C 6,C 7,H 8) 118.73 -0.000385 0.10 118.83 33. A(C 7,C 9,C 11) 122.20 -0.000123 -0.02 122.18 34. A(C 7,C 9,H 10) 118.49 -0.000019 0.02 118.51 35. A(H 10,C 9,C 11) 119.31 0.000142 0.00 119.31 36. A(H 12,C 11,C 13) 121.52 0.000100 -0.08 121.44 37. A(C 9,C 11,C 13) 116.95 -0.000138 0.07 117.02 38. A(C 9,C 11,H 12) 121.54 0.000039 0.00 121.54 39. A(H 14,C 13,C 16) 118.55 -0.000083 0.05 118.60 40. A(C 11,C 13,C 16) 121.92 -0.000005 -0.01 121.91 41. A(C 11,C 13,H 14) 119.53 0.000088 -0.04 119.49 42. A(C 13,C 16,H 15) 119.13 0.000202 0.03 119.16 43. A(C 6,C 16,H 15) 118.04 -0.000045 -0.00 118.04 44. A(C 6,C 16,C 13) 122.83 -0.000157 -0.03 122.80 45. D(H 2,C 1,C 0,H 5) 1.64 -0.000134 3.13 4.77 46. D(H 3,C 1,C 0,H 5) -118.52 -0.000253 3.13 -115.39 47. D(H 4,C 1,C 0,H 5) 121.58 0.000078 2.97 124.55 48. D(H 3,C 1,C 0,C 6) 61.72 -0.000148 1.36 63.08 49. D(H 2,C 1,C 0,C 6) -178.12 -0.000030 1.36 -176.77 50. D(H 4,C 1,C 0,C 6) -58.18 0.000183 1.19 -56.98 51. D(C 7,C 6,C 0,C 1) 0.37 -0.000039 0.73 1.10 52. D(C 16,C 6,C 0,C 1) -179.50 -0.000044 0.72 -178.78 53. D(C 16,C 6,C 0,H 5) 0.74 0.000063 -1.12 -0.38 54. D(C 7,C 6,C 0,H 5) -179.39 0.000068 -1.11 -180.50 55. D(C 9,C 7,C 6,C 16) 0.20 0.000016 -0.30 -0.10 56. D(H 8,C 7,C 6,C 16) -179.92 0.000005 -0.20 -180.12 57. D(H 8,C 7,C 6,C 0) 0.19 -0.000000 -0.20 -0.01 58. D(C 9,C 7,C 6,C 0) -179.68 0.000010 -0.30 -179.99 59. D(H 10,C 9,C 7,C 6) 179.98 -0.000010 0.11 180.09 60. D(C 11,C 9,C 7,H 8) -179.98 0.000011 0.05 -179.93 61. D(C 11,C 9,C 7,C 6) -0.10 -0.000001 0.15 0.05 62. D(H 10,C 9,C 7,H 8) 0.10 0.000001 0.01 0.11 63. D(C 13,C 11,C 9,H 10) 179.95 0.000007 0.09 180.04 64. D(C 13,C 11,C 9,C 7) 0.04 -0.000002 0.05 0.08 65. D(H 12,C 11,C 9,H 10) -0.38 -0.000008 0.00 -0.38 66. D(H 12,C 11,C 9,C 7) 179.70 -0.000018 -0.04 179.66 67. D(C 16,C 13,C 11,H 12) -179.76 0.000005 0.01 -179.75 68. D(C 16,C 13,C 11,C 9) -0.09 -0.000010 -0.08 -0.17 69. D(H 14,C 13,C 11,H 12) 0.26 0.000009 -0.01 0.25 70. D(H 14,C 13,C 11,C 9) 179.93 -0.000006 -0.09 179.83 71. D(H 15,C 16,C 6,C 7) -179.77 0.000006 0.13 -179.64 72. D(H 15,C 16,C 6,C 0) 0.12 0.000010 0.13 0.25 73. D(C 13,C 16,C 6,C 7) -0.26 -0.000027 0.27 0.01 74. D(C 6,C 16,C 13,C 11) 0.22 0.000026 -0.09 0.13 75. D(C 13,C 16,C 6,C 0) 179.63 -0.000024 0.27 179.90 76. D(H 15,C 16,C 13,H 14) -0.30 -0.000013 0.07 -0.23 77. D(H 15,C 16,C 13,C 11) 179.72 -0.000010 0.05 179.78 78. D(C 6,C 16,C 13,H 14) -179.80 0.000022 -0.07 -179.88 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 29 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.326254 0.450473 -0.627819 C 1.030204 0.839453 -0.145254 H 1.791286 0.156792 -0.530476 H 1.136347 0.836934 0.954020 H 1.335008 1.852647 -0.454947 H -0.417643 -0.463430 -1.207169 C -1.470357 1.173846 -0.349958 C -1.470500 2.393246 0.416852 H -0.528263 2.770404 0.800023 C -2.626860 3.097967 0.681362 H -2.555216 4.012646 1.265751 C -3.874893 2.675878 0.224350 H -4.776927 3.234474 0.442710 C -3.911853 1.490144 -0.523539 H -4.864738 1.122456 -0.897587 H -2.856755 -0.143254 -1.382531 C -2.776016 0.772345 -0.801527 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.616531 0.851270 -1.186407 1 C 6.0000 0 12.011 1.946803 1.586336 -0.274490 2 H 1.0000 0 1.008 3.385040 0.296294 -1.002454 3 H 1.0000 0 1.008 2.147385 1.581576 1.802836 4 H 1.0000 0 1.008 2.522800 3.500995 -0.859725 5 H 1.0000 0 1.008 -0.789230 -0.875756 -2.281219 6 C 6.0000 0 12.011 -2.778573 2.218247 -0.661325 7 C 6.0000 0 12.011 -2.778842 4.522579 0.787737 8 H 1.0000 0 1.008 -0.998273 5.235305 1.511824 9 C 6.0000 0 12.011 -4.964047 5.854308 1.287587 10 H 1.0000 0 1.008 -4.828658 7.582801 2.391924 11 C 6.0000 0 12.011 -7.322486 5.056677 0.423959 12 H 1.0000 0 1.008 -9.027084 6.112269 0.836601 13 C 6.0000 0 12.011 -7.392330 2.815965 -0.989346 14 H 1.0000 0 1.008 -9.193022 2.121134 -1.696194 15 H 1.0000 0 1.008 -5.398485 -0.270711 -2.612606 16 C 6.0000 0 12.011 -5.245910 1.459521 -1.514666 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.491359546064 0.00000000 0.00000000 H 2 1 0 1.092551227423 110.88780013 0.00000000 H 2 1 3 1.104389189562 114.13556873 239.83968558 H 2 1 3 1.102441663702 113.59587262 119.78652109 H 1 2 3 1.085917156708 117.94883562 4.77734079 C 1 2 3 1.381827633134 123.46770293 183.22244157 C 7 1 2 1.440463506712 123.38601840 1.08444065 H 8 7 1 1.084839818673 118.83214212 0.00000000 C 8 7 1 1.379770201960 122.31022275 180.01130962 H 10 8 7 1.087787739210 118.50680189 180.09483143 C 10 8 7 1.394490587588 122.18389591 0.05085461 H 12 10 8 1.083224978714 121.54180228 179.66335260 C 12 10 8 1.402379395556 117.01906030 0.08501741 H 14 12 10 1.087702766067 119.49208636 179.83140033 H 14 12 10 2.125814800114 148.43826314 0.00000000 C 16 14 12 1.087385346401 34.30718196 359.63998000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.818261109269 0.00000000 0.00000000 H 2 1 0 2.064622607109 110.88780013 0.00000000 H 2 1 3 2.086993113534 114.13556873 239.83968558 H 2 1 3 2.083312823022 113.59587262 119.78652109 H 1 2 3 2.052086030304 117.94883562 4.77734079 C 1 2 3 2.611275790908 123.46770293 183.22244157 C 7 1 2 2.722081533593 123.38601840 1.08444065 H 8 7 1 2.050050156464 118.83214212 0.00000000 C 8 7 1 2.607387809449 122.31022275 180.01130962 H 10 8 7 2.055620918944 118.50680189 180.09483143 C 10 8 7 2.635205306873 122.18389591 0.05085461 H 12 10 8 2.046998551192 121.54180228 179.66335260 C 12 10 8 2.650112993455 117.01906030 0.08501741 H 14 12 10 2.055460342975 119.49208636 179.83140033 H 14 12 10 4.017207783652 148.43826314 0.00000000 C 16 14 12 2.054860506738 34.30718196 359.63998000 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.117e-06 Time for diagonalization ... 0.015 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.024 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18874 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 18874 Total number of batches ... 304 Average number of points per batch ... 62 Average number of grid points per atom ... 1110 Average number of shells per batch ... 82.49 (66.52%) Average number of basis functions per batch ... 202.18 (66.95%) Average number of large shells per batch ... 65.21 (79.05%) Average number of large basis fcns per batch ... 158.33 (78.31%) Maximum spatial batch extension ... 17.70, 18.33, 16.66 au Average spatial batch extension ... 0.35, 0.35, 0.38 au Time for grid setup = 0.074 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 6983 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 6983 Total number of batches ... 117 Average number of points per batch ... 59 Average number of grid points per atom ... 411 Average number of shells per batch ... 83.81 (67.59%) Average number of basis functions per batch ... 206.31 (68.32%) Average number of large shells per batch ... 66.69 (79.57%) Average number of large basis fcns per batch ... 163.19 (79.10%) Maximum spatial batch extension ... 12.90, 12.99, 13.17 au Average spatial batch extension ... 0.45, 0.46, 0.48 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8873 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8873 Total number of batches ... 145 Average number of points per batch ... 61 Average number of grid points per atom ... 522 Average number of shells per batch ... 82.25 (66.33%) Average number of basis functions per batch ... 200.65 (66.44%) Average number of large shells per batch ... 65.05 (79.09%) Average number of large basis fcns per batch ... 158.45 (78.97%) Maximum spatial batch extension ... 14.26, 13.96, 13.09 au Average spatial batch extension ... 0.42, 0.42, 0.42 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16450 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 16450 Total number of batches ... 264 Average number of points per batch ... 62 Average number of grid points per atom ... 968 Average number of shells per batch ... 81.88 (66.03%) Average number of basis functions per batch ... 200.53 (66.40%) Average number of large shells per batch ... 64.56 (78.84%) Average number of large basis fcns per batch ... 156.44 (78.01%) Maximum spatial batch extension ... 17.83, 17.26, 15.94 au Average spatial batch extension ... 0.37, 0.36, 0.38 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.274 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 529 GEPOL Volume ... 1003.3499 GEPOL Surface-area ... 565.2450 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -309.7316482301 0.000000000000 0.00111258 0.00002348 0.0019517 0.002397802 1 -309.7316934306 -0.000045200486 0.00205140 0.00004238 0.0017582 0.002167100 2 -309.7317674844 -0.000074053838 0.00336355 0.00006741 0.0014063 0.001733923 3 -309.7318520073 -0.000084522875 0.00521767 0.00010040 0.0008434 0.001039863 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -309.73189966 -0.0000476545 0.000012 0.000012 0.000038 0.000000 *** Restarting incremental Fock matrix formation *** 5 -309.73189969 -0.0000000240 0.000004 0.000011 0.000011 0.000000 6 -309.73189969 -0.0000000017 0.000007 0.000007 0.000004 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73254 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.2 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 73254 Total number of batches ... 1154 Average number of points per batch ... 63 Average number of grid points per atom ... 4309 Average number of shells per batch ... 77.56 (62.55%) Average number of basis functions per batch ... 188.16 (62.31%) Average number of large shells per batch ... 60.34 (77.79%) Average number of large basis fcns per batch ... 145.42 (77.28%) Maximum spatial batch extension ... 15.92, 17.32, 15.49 au Average spatial batch extension ... 0.24, 0.24, 0.25 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000836782 Integrated number of electrons ... 57.999874561 Previous integrated no of electrons ... 57.993133073 Old exchange energy = -5.211128488 Eh New exchange energy = -5.211142677 Eh Exchange energy change after final integration = -0.000014189 Eh Total energy after final integration = -309.732750662 Eh Final COS-X integration done in = 3.012 sec Total Energy : -309.73275066 Eh -8428.25663 eV Last Energy change ... -3.5288e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.1062e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhide.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 20 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.732750662116 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 17 Basis set dimensions ... 302 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001007024 -0.001169128 -0.000763633 2 C : 0.000649790 0.000435729 0.000523942 3 H : -0.000275133 -0.000189997 -0.000080333 4 H : -0.000156742 0.000334118 0.000095001 5 H : -0.000152650 0.000211015 0.000197651 6 H : 0.000196068 0.000149099 -0.000006235 7 C : -0.000354686 0.000540819 0.000173642 8 C : 0.000239433 -0.000048274 0.000059133 9 H : 0.000024433 -0.000100286 -0.000061952 10 C : -0.000081714 0.000230743 0.000162920 11 H : 0.000003437 -0.000002284 -0.000015519 12 C : 0.000060833 -0.000326467 -0.000246752 13 H : -0.000071799 -0.000010476 -0.000006260 14 C : -0.000101026 0.000385559 0.000275670 15 H : -0.000039866 0.000012496 -0.000020383 16 H : 0.000065796 0.000022334 0.000019452 17 C : 0.000261588 -0.000273480 -0.000049870 Difference to translation invariance: : -0.0007392615 0.0002015194 0.0002564727 Norm of the cartesian gradient ... 0.0023364481 RMS gradient ... 0.0003271682 MAX gradient ... 0.0011691276 ------- TIMINGS ------- Total SCF gradient time ... 6.112 sec One electron gradient .... 0.064 sec ( 1.1%) Prescreening matrices .... 0.125 sec ( 2.1%) RI-J Coulomb gradient .... 0.564 sec ( 9.2%) COSX gradient .... 3.038 sec ( 49.7%) XC gradient .... 1.682 sec ( 27.5%) CPCM gradient .... 0.307 sec ( 5.0%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.2%) Potential .... 0.298 sec ( 4.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 17 Number of internal coordinates .... 78 Current Energy .... -309.732750662 Eh Current gradient norm .... 0.002336448 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.996997661 Lowest eigenvalues of augmented Hessian: -0.000027160 0.001020654 0.006161286 0.016394591 0.021466163 Length of the computed step .... 0.077664847 The final length of the internal step .... 0.077664847 Converting the step to cartesian space: Initial RMS(Int)= 0.0087938123 Transforming coordinates: Iter 0: RMS(Cart)= 0.0129966072 RMS(Int)= 1.0055443496 Iter 1: RMS(Cart)= 0.0001456121 RMS(Int)= 0.0001091320 Iter 2: RMS(Cart)= 0.0000032900 RMS(Int)= 0.0000022234 Iter 3: RMS(Cart)= 0.0000000777 RMS(Int)= 0.0000000614 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0000101551 0.0000050000 NO RMS gradient 0.0002670628 0.0001000000 NO MAX gradient 0.0014931497 0.0003000000 NO RMS step 0.0087938123 0.0020000000 NO MAX step 0.0390694713 0.0040000000 NO ........................................................ Max(Bonds) 0.0006 Max(Angles) 0.31 Max(Dihed) 2.24 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4914 0.000611 -0.0006 1.4908 2. B(H 2,C 1) 1.0926 0.000004 -0.0001 1.0925 3. B(H 3,C 1) 1.1044 0.000049 0.0001 1.1045 4. B(H 4,C 1) 1.1024 0.000110 -0.0005 1.1019 5. B(H 5,C 0) 1.0859 -0.000120 0.0003 1.0862 6. B(C 6,C 0) 1.3818 -0.000209 0.0002 1.3820 7. B(C 7,C 6) 1.4405 -0.000180 0.0006 1.4410 8. B(H 8,C 7) 1.0848 -0.000005 -0.0001 1.0848 9. B(C 9,C 7) 1.3798 -0.000023 0.0003 1.3800 10. B(H 10,C 9) 1.0878 -0.000022 0.0000 1.0878 11. B(C 11,C 9) 1.3945 0.000111 -0.0003 1.3942 12. B(H 12,C 11) 1.0832 0.000009 0.0000 1.0833 13. B(C 13,C 11) 1.4024 -0.000183 0.0001 1.4025 14. B(H 14,C 13) 1.0877 0.000006 -0.0000 1.0877 15. B(C 16,C 6) 1.4387 -0.000402 0.0006 1.4393 16. B(C 16,H 15) 1.0874 -0.000022 0.0000 1.0874 17. B(C 16,C 13) 1.3721 0.000130 -0.0002 1.3719 18. A(C 1,C 0,H 5) 117.95 0.000533 -0.05 117.90 19. A(C 1,C 0,C 6) 123.47 -0.001493 0.31 123.78 20. A(H 5,C 0,C 6) 118.57 0.000960 -0.22 118.34 21. A(C 0,C 1,H 2) 110.89 -0.000350 -0.03 110.86 22. A(H 3,C 1,H 4) 104.78 -0.000167 0.28 105.06 23. A(C 0,C 1,H 3) 114.14 0.000026 0.07 114.20 24. A(H 2,C 1,H 3) 106.41 0.000277 -0.05 106.37 25. A(H 2,C 1,H 4) 106.42 0.000294 -0.02 106.40 26. A(C 0,C 1,H 4) 113.60 -0.000029 -0.24 113.36 27. A(C 7,C 6,C 16) 113.78 0.000398 -0.03 113.75 28. A(C 0,C 6,C 7) 123.39 -0.000678 0.12 123.51 29. A(C 0,C 6,C 16) 122.83 0.000280 -0.09 122.74 30. A(H 8,C 7,C 9) 118.86 0.000202 -0.05 118.81 31. A(C 6,C 7,C 9) 122.31 -0.000083 -0.02 122.29 32. A(C 6,C 7,H 8) 118.83 -0.000118 0.07 118.91 33. A(C 7,C 9,C 11) 122.18 -0.000225 0.03 122.21 34. A(C 7,C 9,H 10) 118.51 0.000057 0.00 118.51 35. A(H 10,C 9,C 11) 119.31 0.000168 -0.03 119.28 36. A(H 12,C 11,C 13) 121.44 -0.000113 -0.01 121.42 37. A(C 9,C 11,C 13) 117.02 0.000162 0.01 117.03 38. A(C 9,C 11,H 12) 121.54 -0.000050 0.00 121.54 39. A(H 14,C 13,C 16) 118.60 -0.000027 0.03 118.63 40. A(C 11,C 13,C 16) 121.91 0.000040 -0.01 121.90 41. A(C 11,C 13,H 14) 119.49 -0.000013 -0.02 119.48 42. A(C 13,C 16,H 15) 119.16 0.000250 -0.04 119.12 43. A(C 6,C 16,H 15) 118.04 0.000043 0.01 118.05 44. A(C 6,C 16,C 13) 122.80 -0.000292 0.02 122.82 45. D(H 2,C 1,C 0,H 5) 4.78 -0.000042 2.20 6.98 46. D(H 3,C 1,C 0,H 5) -115.38 -0.000162 2.24 -113.14 47. D(H 4,C 1,C 0,H 5) 124.56 0.000064 1.99 126.55 48. D(H 3,C 1,C 0,C 6) 63.06 -0.000151 1.26 64.32 49. D(H 2,C 1,C 0,C 6) -176.78 -0.000031 1.22 -175.55 50. D(H 4,C 1,C 0,C 6) -56.99 0.000075 1.01 -55.98 51. D(C 7,C 6,C 0,C 1) 1.08 0.000017 0.32 1.41 52. D(C 16,C 6,C 0,C 1) -178.80 0.000058 0.21 -178.59 53. D(C 16,C 6,C 0,H 5) -0.36 0.000062 -0.82 -1.18 54. D(C 7,C 6,C 0,H 5) 179.52 0.000022 -0.70 178.82 55. D(C 9,C 7,C 6,C 16) -0.10 -0.000010 -0.12 -0.21 56. D(H 8,C 7,C 6,C 16) 179.88 -0.000002 -0.11 179.77 57. D(H 8,C 7,C 6,C 0) -0.01 0.000036 -0.22 -0.23 58. D(C 9,C 7,C 6,C 0) -179.99 0.000027 -0.23 -180.22 59. D(H 10,C 9,C 7,C 6) -179.91 0.000010 0.02 -179.88 60. D(C 11,C 9,C 7,H 8) -179.93 -0.000001 0.06 -179.87 61. D(C 11,C 9,C 7,C 6) 0.05 0.000007 0.07 0.12 62. D(H 10,C 9,C 7,H 8) 0.12 0.000002 0.01 0.13 63. D(C 13,C 11,C 9,H 10) -179.96 -0.000001 0.05 -179.91 64. D(C 13,C 11,C 9,C 7) 0.09 0.000002 0.00 0.09 65. D(H 12,C 11,C 9,H 10) -0.38 -0.000012 0.05 -0.33 66. D(H 12,C 11,C 9,C 7) 179.66 -0.000009 -0.00 179.66 67. D(C 16,C 13,C 11,H 12) -179.75 0.000003 -0.02 -179.77 68. D(C 16,C 13,C 11,C 9) -0.17 -0.000008 -0.02 -0.19 69. D(H 14,C 13,C 11,H 12) 0.25 0.000011 -0.03 0.22 70. D(H 14,C 13,C 11,C 9) 179.83 -0.000000 -0.03 179.80 71. D(H 15,C 16,C 6,C 7) -179.64 0.000007 0.02 -179.62 72. D(H 15,C 16,C 6,C 0) 0.25 -0.000031 0.13 0.38 73. D(C 13,C 16,C 6,C 7) 0.01 0.000005 0.10 0.11 74. D(C 6,C 16,C 13,C 11) 0.13 0.000005 -0.04 0.09 75. D(C 13,C 16,C 6,C 0) 179.90 -0.000034 0.21 180.11 76. D(H 15,C 16,C 13,H 14) -0.23 -0.000007 0.06 -0.17 77. D(H 15,C 16,C 13,C 11) 179.78 0.000001 0.04 179.82 78. D(C 6,C 16,C 13,H 14) -179.88 -0.000003 -0.03 -179.90 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 30 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.324726 0.454508 -0.627236 C 1.033862 0.835853 -0.146313 H 1.793306 0.164342 -0.553591 H 1.150007 0.807622 0.951703 H 1.330858 1.855652 -0.439546 H -0.422342 -0.465629 -1.196156 C -1.469182 1.176858 -0.347356 C -1.472007 2.397736 0.418165 H -0.531618 2.777370 0.803225 C -2.630081 3.101499 0.679107 H -2.560938 4.017278 1.262092 C -3.876705 2.677036 0.221432 H -4.779726 3.235101 0.437202 C -3.911534 1.489410 -0.523774 H -4.863765 1.119889 -0.897672 H -2.854185 -0.144052 -1.378309 C -2.774656 0.772546 -0.798712 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.613643 0.858895 -1.185305 1 C 6.0000 0 12.011 1.953716 1.579534 -0.276492 2 H 1.0000 0 1.008 3.388858 0.310561 -1.046136 3 H 1.0000 0 1.008 2.173198 1.526185 1.798459 4 H 1.0000 0 1.008 2.514958 3.506673 -0.830622 5 H 1.0000 0 1.008 -0.798110 -0.879911 -2.260408 6 C 6.0000 0 12.011 -2.776352 2.223939 -0.656408 7 C 6.0000 0 12.011 -2.781690 4.531065 0.790217 8 H 1.0000 0 1.008 -1.004612 5.248468 1.517875 9 C 6.0000 0 12.011 -4.970132 5.860985 1.283326 10 H 1.0000 0 1.008 -4.839472 7.591555 2.385009 11 C 6.0000 0 12.011 -7.325912 5.058866 0.418445 12 H 1.0000 0 1.008 -9.032373 6.113455 0.826192 13 C 6.0000 0 12.011 -7.391727 2.814576 -0.989789 14 H 1.0000 0 1.008 -9.191183 2.116284 -1.696354 15 H 1.0000 0 1.008 -5.393627 -0.272218 -2.604626 16 C 6.0000 0 12.011 -5.243341 1.459900 -1.509346 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.490795817998 0.00000000 0.00000000 H 2 1 0 1.092501188165 110.85506366 0.00000000 H 2 1 3 1.104502862251 114.20436012 239.87654311 H 2 1 3 1.101898908062 113.36091485 119.57769853 H 1 2 3 1.086208988742 117.87561316 6.98697847 C 1 2 3 1.381992348249 123.75516521 184.43664284 C 7 1 2 1.441032262559 123.50719791 1.39624620 H 8 7 1 1.084769006928 118.90587773 359.77268013 C 8 7 1 1.380039330008 122.28571110 179.78482044 H 10 8 7 1.087797120773 118.51009838 180.11794948 C 10 8 7 1.394169699215 122.20973166 0.12335534 H 12 10 8 1.083253886780 121.54445318 179.66138600 C 12 10 8 1.402498245691 117.02916388 0.08612721 H 14 12 10 1.087698903941 119.47659353 179.80082983 H 14 12 10 2.125185374902 148.44736585 359.95973940 C 16 14 12 1.087386057837 34.32659190 359.71203032 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.817195817611 0.00000000 0.00000000 H 2 1 0 2.064528046615 110.85506366 0.00000000 H 2 1 3 2.087207923787 114.20436012 239.87654311 H 2 1 3 2.082287163504 113.36091485 119.57769853 H 1 2 3 2.052637512926 117.87561316 6.98697847 C 1 2 3 2.611587057365 123.75516521 184.43664284 C 7 1 2 2.723156326382 123.50719791 1.39624620 H 8 7 1 2.049916341660 118.90587773 359.77268013 C 8 7 1 2.607896387755 122.28571110 179.78482044 H 10 8 7 2.055638647530 118.51009838 180.11794948 C 10 8 7 2.634598915727 122.20973166 0.12335534 H 12 10 8 2.047053179521 121.54445318 179.66138600 C 12 10 8 2.650337587662 117.02916388 0.08612721 H 14 12 10 2.055453044616 119.47659353 179.80082983 H 14 12 10 4.016018342379 148.44736585 359.95973940 C 16 14 12 2.054861851157 34.32659190 359.71203032 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.126e-06 Time for diagonalization ... 0.015 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.024 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18876 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 18876 Total number of batches ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 1110 Average number of shells per batch ... 82.10 (66.21%) Average number of basis functions per batch ... 201.10 (66.59%) Average number of large shells per batch ... 64.85 (78.99%) Average number of large basis fcns per batch ... 157.20 (78.17%) Maximum spatial batch extension ... 19.23, 17.38, 16.66 au Average spatial batch extension ... 0.37, 0.34, 0.37 au Time for grid setup = 0.075 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 6985 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 6985 Total number of batches ... 117 Average number of points per batch ... 59 Average number of grid points per atom ... 411 Average number of shells per batch ... 83.50 (67.34%) Average number of basis functions per batch ... 205.62 (68.09%) Average number of large shells per batch ... 66.38 (79.49%) Average number of large basis fcns per batch ... 162.25 (78.91%) Maximum spatial batch extension ... 12.90, 12.99, 13.12 au Average spatial batch extension ... 0.44, 0.45, 0.48 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8877 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8877 Total number of batches ... 144 Average number of points per batch ... 61 Average number of grid points per atom ... 522 Average number of shells per batch ... 83.84 (67.61%) Average number of basis functions per batch ... 205.53 (68.06%) Average number of large shells per batch ... 66.84 (79.72%) Average number of large basis fcns per batch ... 163.47 (79.54%) Maximum spatial batch extension ... 14.24, 14.58, 14.32 au Average spatial batch extension ... 0.43, 0.43, 0.45 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16450 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 16450 Total number of batches ... 264 Average number of points per batch ... 62 Average number of grid points per atom ... 968 Average number of shells per batch ... 81.91 (66.06%) Average number of basis functions per batch ... 200.68 (66.45%) Average number of large shells per batch ... 64.62 (78.89%) Average number of large basis fcns per batch ... 156.62 (78.04%) Maximum spatial batch extension ... 17.83, 17.24, 15.94 au Average spatial batch extension ... 0.37, 0.36, 0.38 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.273 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 528 GEPOL Volume ... 1002.4967 GEPOL Surface-area ... 564.9954 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -309.7316635858 0.000000000000 0.00057681 0.00001431 0.0014469 0.001842511 1 -309.7316895967 -0.000026010900 0.00107852 0.00002614 0.0013034 0.001665127 2 -309.7317322146 -0.000042617924 0.00174838 0.00004162 0.0010425 0.001332289 3 -309.7317808190 -0.000048604431 0.00266430 0.00006188 0.0006254 0.000799102 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -309.73180821 -0.0000273883 0.000012 0.000012 0.000023 0.000000 *** Restarting incremental Fock matrix formation *** ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 5 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73244 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.2 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 73244 Total number of batches ... 1154 Average number of points per batch ... 63 Average number of grid points per atom ... 4308 Average number of shells per batch ... 77.77 (62.72%) Average number of basis functions per batch ... 188.76 (62.50%) Average number of large shells per batch ... 60.53 (77.82%) Average number of large basis fcns per batch ... 145.73 (77.21%) Maximum spatial batch extension ... 17.18, 16.97, 16.97 au Average spatial batch extension ... 0.25, 0.25, 0.26 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000916326 Integrated number of electrons ... 57.999860386 Previous integrated no of electrons ... 57.992356571 Old exchange energy = -5.211108652 Eh New exchange energy = -5.211122035 Eh Exchange energy change after final integration = -0.000013383 Eh Total energy after final integration = -309.732737935 Eh Final COS-X integration done in = 2.972 sec Total Energy : -309.73273793 Eh -8428.25628 eV Last Energy change ... -1.9143e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.4409e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhide.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 17 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.732737934954 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 17 Basis set dimensions ... 302 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000250347 -0.000560988 -0.000545583 2 C : 0.000735601 0.000364661 0.000721117 3 H : -0.000261980 -0.000157550 -0.000109129 4 H : -0.000245782 0.000062379 0.000057176 5 H : -0.000336193 0.000060517 -0.000114867 6 H : 0.000075747 0.000029780 0.000028435 7 C : -0.000470095 0.000221684 0.000124217 8 C : 0.000460161 0.000151879 0.000216376 9 H : -0.000085562 -0.000014322 -0.000032863 10 C : -0.000367065 0.000242963 0.000101204 11 H : -0.000044624 0.000002540 -0.000019135 12 C : 0.000287266 -0.000262927 -0.000130532 13 H : -0.000087499 -0.000006277 -0.000018837 14 C : -0.000047752 0.000218658 0.000135260 15 H : -0.000059438 0.000042349 -0.000000069 16 H : -0.000019455 0.000042278 -0.000003495 17 C : 0.000021097 -0.000246957 -0.000106872 Difference to translation invariance: : -0.0006959192 0.0001906655 0.0003024041 Norm of the cartesian gradient ... 0.0018130230 RMS gradient ... 0.0002538740 MAX gradient ... 0.0007356011 ------- TIMINGS ------- Total SCF gradient time ... 6.099 sec One electron gradient .... 0.064 sec ( 1.0%) Prescreening matrices .... 0.125 sec ( 2.0%) RI-J Coulomb gradient .... 0.562 sec ( 9.2%) COSX gradient .... 3.025 sec ( 49.6%) XC gradient .... 1.664 sec ( 27.3%) CPCM gradient .... 0.308 sec ( 5.0%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.2%) Potential .... 0.299 sec ( 4.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 17 Number of internal coordinates .... 78 Current Energy .... -309.732737935 Eh Current gradient norm .... 0.001813023 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.997709335 Lowest eigenvalues of augmented Hessian: -0.000014185 0.000858926 0.006250223 0.016649313 0.021618415 Length of the computed step .... 0.067802060 The final length of the internal step .... 0.067802060 Converting the step to cartesian space: Initial RMS(Int)= 0.0076770716 Transforming coordinates: Iter 0: RMS(Cart)= 0.0122668012 RMS(Int)= 0.0076754627 Iter 1: RMS(Cart)= 0.0001331377 RMS(Int)= 0.0001018552 Iter 2: RMS(Cart)= 0.0000029986 RMS(Int)= 0.0000019008 Iter 3: RMS(Cart)= 0.0000000684 RMS(Int)= 0.0000000534 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0000127272 0.0000050000 NO RMS gradient 0.0001664620 0.0001000000 NO MAX gradient 0.0007761467 0.0003000000 NO RMS step 0.0076770716 0.0020000000 NO MAX step 0.0324469535 0.0040000000 NO ........................................................ Max(Bonds) 0.0008 Max(Angles) 0.27 Max(Dihed) 1.86 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4908 0.000250 -0.0008 1.4900 2. B(H 2,C 1) 1.0925 0.000006 -0.0000 1.0925 3. B(H 3,C 1) 1.1045 -0.000008 0.0003 1.1048 4. B(H 4,C 1) 1.1019 0.000009 -0.0002 1.1017 5. B(H 5,C 0) 1.0862 -0.000026 0.0002 1.0864 6. B(C 6,C 0) 1.3820 0.000139 -0.0002 1.3818 7. B(C 7,C 6) 1.4410 0.000228 0.0000 1.4411 8. B(H 8,C 7) 1.0848 -0.000062 0.0001 1.0848 9. B(C 9,C 7) 1.3800 0.000151 -0.0000 1.3800 10. B(H 10,C 9) 1.0878 -0.000022 0.0000 1.0878 11. B(C 11,C 9) 1.3942 -0.000087 -0.0001 1.3941 12. B(H 12,C 11) 1.0833 0.000024 -0.0000 1.0832 13. B(C 13,C 11) 1.4025 -0.000154 0.0003 1.4028 14. B(H 14,C 13) 1.0877 0.000008 -0.0000 1.0877 15. B(C 16,C 6) 1.4393 -0.000082 0.0003 1.4396 16. B(C 16,H 15) 1.0874 -0.000021 0.0000 1.0874 17. B(C 16,C 13) 1.3719 -0.000000 -0.0001 1.3717 18. A(C 1,C 0,H 5) 117.88 0.000282 -0.05 117.83 19. A(C 1,C 0,C 6) 123.76 -0.000776 0.27 124.03 20. A(H 5,C 0,C 6) 118.32 0.000493 -0.18 118.14 21. A(C 0,C 1,H 2) 110.86 -0.000311 0.07 110.92 22. A(H 3,C 1,H 4) 105.06 0.000237 0.02 105.08 23. A(C 0,C 1,H 3) 114.20 -0.000069 0.12 114.32 24. A(H 2,C 1,H 3) 106.37 0.000290 -0.11 106.26 25. A(H 2,C 1,H 4) 106.40 0.000336 -0.12 106.28 26. A(C 0,C 1,H 4) 113.36 -0.000393 -0.00 113.36 27. A(C 7,C 6,C 16) 113.75 0.000271 -0.05 113.70 28. A(C 0,C 6,C 7) 123.51 -0.000377 0.11 123.62 29. A(C 0,C 6,C 16) 122.74 0.000106 -0.06 122.68 30. A(H 8,C 7,C 9) 118.81 0.000119 -0.03 118.77 31. A(C 6,C 7,C 9) 122.29 -0.000184 0.01 122.30 32. A(C 6,C 7,H 8) 118.91 0.000065 0.02 118.93 33. A(C 7,C 9,C 11) 122.21 -0.000159 0.04 122.25 34. A(C 7,C 9,H 10) 118.51 0.000073 -0.00 118.51 35. A(H 10,C 9,C 11) 119.28 0.000086 -0.03 119.25 36. A(H 12,C 11,C 13) 121.42 -0.000169 0.03 121.45 37. A(C 9,C 11,C 13) 117.03 0.000258 -0.03 117.00 38. A(C 9,C 11,H 12) 121.54 -0.000088 0.01 121.55 39. A(H 14,C 13,C 16) 118.63 0.000018 0.00 118.63 40. A(C 11,C 13,C 16) 121.90 0.000046 -0.01 121.89 41. A(C 11,C 13,H 14) 119.48 -0.000064 0.01 119.48 42. A(C 13,C 16,H 15) 119.12 0.000122 -0.05 119.07 43. A(C 6,C 16,H 15) 118.05 0.000109 0.00 118.05 44. A(C 6,C 16,C 13) 122.82 -0.000231 0.05 122.87 45. D(H 2,C 1,C 0,H 5) 6.99 0.000030 1.85 8.84 46. D(H 3,C 1,C 0,H 5) -113.14 -0.000068 1.86 -111.28 47. D(H 4,C 1,C 0,H 5) 126.56 -0.000028 1.75 128.31 48. D(H 3,C 1,C 0,C 6) 64.31 -0.000085 1.25 65.56 49. D(H 2,C 1,C 0,C 6) -175.56 0.000013 1.24 -174.32 50. D(H 4,C 1,C 0,C 6) -55.99 -0.000045 1.14 -54.85 51. D(C 7,C 6,C 0,C 1) 1.40 0.000009 0.26 1.66 52. D(C 16,C 6,C 0,C 1) -178.60 0.000014 0.25 -178.35 53. D(C 16,C 6,C 0,H 5) -1.17 -0.000009 -0.37 -1.54 54. D(C 7,C 6,C 0,H 5) 178.84 -0.000014 -0.36 178.47 55. D(C 9,C 7,C 6,C 16) -0.21 0.000007 -0.13 -0.35 56. D(H 8,C 7,C 6,C 16) 179.77 0.000016 -0.16 179.62 57. D(H 8,C 7,C 6,C 0) -0.23 0.000021 -0.16 -0.39 58. D(C 9,C 7,C 6,C 0) 179.78 0.000012 -0.14 179.65 59. D(H 10,C 9,C 7,C 6) -179.88 0.000004 0.01 -179.87 60. D(C 11,C 9,C 7,H 8) -179.86 -0.000007 0.08 -179.79 61. D(C 11,C 9,C 7,C 6) 0.12 0.000002 0.05 0.18 62. D(H 10,C 9,C 7,H 8) 0.13 -0.000005 0.04 0.17 63. D(C 13,C 11,C 9,H 10) -179.91 -0.000012 0.08 -179.83 64. D(C 13,C 11,C 9,C 7) 0.09 -0.000010 0.04 0.13 65. D(H 12,C 11,C 9,H 10) -0.33 -0.000008 0.05 -0.29 66. D(H 12,C 11,C 9,C 7) 179.66 -0.000005 0.01 179.67 67. D(C 16,C 13,C 11,H 12) -179.77 0.000002 -0.01 -179.78 68. D(C 16,C 13,C 11,C 9) -0.19 0.000007 -0.04 -0.24 69. D(H 14,C 13,C 11,H 12) 0.23 0.000006 -0.03 0.20 70. D(H 14,C 13,C 11,C 9) 179.80 0.000011 -0.06 179.74 71. D(H 15,C 16,C 6,C 7) -179.62 -0.000018 0.10 -179.53 72. D(H 15,C 16,C 6,C 0) 0.38 -0.000023 0.10 0.48 73. D(C 13,C 16,C 6,C 7) 0.11 -0.000009 0.13 0.24 74. D(C 6,C 16,C 13,C 11) 0.09 0.000002 -0.04 0.05 75. D(C 13,C 16,C 6,C 0) -179.89 -0.000014 0.13 -179.76 76. D(H 15,C 16,C 13,H 14) -0.17 0.000007 0.01 -0.16 77. D(H 15,C 16,C 13,C 11) 179.82 0.000011 -0.01 179.81 78. D(C 6,C 16,C 13,H 14) -179.90 -0.000002 -0.03 -179.93 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 31 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.323897 0.457756 -0.626732 C 1.036178 0.832269 -0.146972 H 1.795701 0.173396 -0.574150 H 1.162410 0.779910 0.949364 H 1.328549 1.858656 -0.420463 H -0.426259 -0.465786 -1.189582 C -1.468245 1.179499 -0.346001 C -1.473538 2.401471 0.417820 H -0.534320 2.782788 0.804285 C -2.632602 3.104560 0.676157 H -2.564978 4.021349 1.257796 C -3.878642 2.678533 0.218638 H -4.782107 3.236543 0.432543 C -3.911727 1.488593 -0.523442 H -4.863317 1.116675 -0.896538 H -2.852782 -0.145756 -1.372743 C -2.773855 0.772565 -0.795719 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.612077 0.865033 -1.184351 1 C 6.0000 0 12.011 1.958093 1.572760 -0.277737 2 H 1.0000 0 1.008 3.393383 0.327671 -1.084986 3 H 1.0000 0 1.008 2.196636 1.473817 1.794038 4 H 1.0000 0 1.008 2.510594 3.512351 -0.794560 5 H 1.0000 0 1.008 -0.805512 -0.880207 -2.247984 6 C 6.0000 0 12.011 -2.774581 2.228929 -0.653848 7 C 6.0000 0 12.011 -2.784583 4.538122 0.789565 8 H 1.0000 0 1.008 -1.009719 5.258707 1.519878 9 C 6.0000 0 12.011 -4.974896 5.866768 1.277751 10 H 1.0000 0 1.008 -4.847106 7.599248 2.376891 11 C 6.0000 0 12.011 -7.329571 5.061694 0.413165 12 H 1.0000 0 1.008 -9.036872 6.116180 0.817388 13 C 6.0000 0 12.011 -7.392092 2.813034 -0.989163 14 H 1.0000 0 1.008 -9.190338 2.110211 -1.694212 15 H 1.0000 0 1.008 -5.390977 -0.275440 -2.594108 16 C 6.0000 0 12.011 -5.241826 1.459937 -1.503691 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.490045122507 0.00000000 0.00000000 H 2 1 0 1.092459725896 110.92282910 0.00000000 H 2 1 3 1.104820467519 114.32308981 239.88215492 H 2 1 3 1.101702713801 113.35735956 119.47136314 H 1 2 3 1.086373289309 117.80677875 8.84265955 C 1 2 3 1.381757765973 124.00344757 185.67574795 C 7 1 2 1.441064198420 123.61795524 1.65143631 H 8 7 1 1.084844756150 118.92712341 359.61326165 C 8 7 1 1.380036876486 122.29779103 179.64791258 H 10 8 7 1.087832414971 118.50560830 180.13290044 C 10 8 7 1.394072867469 122.24666182 0.17632252 H 12 10 8 1.083226402945 121.55061045 179.66887424 C 12 10 8 1.402759291564 116.99626022 0.12696031 H 14 12 10 1.087680158337 119.48243023 179.73756707 H 14 12 10 2.124564429210 148.45987228 359.92465545 C 16 14 12 1.087428858715 34.35271700 359.69437080 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.815777208723 0.00000000 0.00000000 H 2 1 0 2.064449694282 110.92282910 0.00000000 H 2 1 3 2.087808110762 114.32308981 239.88215492 H 2 1 3 2.081916410082 113.35735956 119.47136314 H 1 2 3 2.052947996000 117.80677875 8.84265955 C 1 2 3 2.611143761107 124.00344757 185.67574795 C 7 1 2 2.723216676413 123.61795524 1.65143631 H 8 7 1 2.050059486945 118.92712341 359.61326165 C 8 7 1 2.607891751271 122.29779103 179.64791258 H 10 8 7 2.055705343898 118.50560830 180.13290044 C 10 8 7 2.634415930247 122.24666182 0.17632252 H 12 10 8 2.047001242598 121.55061045 179.66887424 C 12 10 8 2.650830892870 116.99626022 0.12696031 H 14 12 10 2.055417620556 119.48243023 179.73756707 H 14 12 10 4.014844925078 148.45987228 359.92465545 C 16 14 12 2.054942733093 34.35271700 359.69437080 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.126e-06 Time for diagonalization ... 0.015 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.024 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18879 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 18879 Total number of batches ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 1111 Average number of shells per batch ... 81.85 (66.01%) Average number of basis functions per batch ... 200.20 (66.29%) Average number of large shells per batch ... 64.40 (78.68%) Average number of large basis fcns per batch ... 156.35 (78.10%) Maximum spatial batch extension ... 18.62, 17.37, 16.66 au Average spatial batch extension ... 0.36, 0.35, 0.37 au Time for grid setup = 0.074 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 6989 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 6989 Total number of batches ... 117 Average number of points per batch ... 59 Average number of grid points per atom ... 411 Average number of shells per batch ... 83.44 (67.29%) Average number of basis functions per batch ... 205.69 (68.11%) Average number of large shells per batch ... 66.56 (79.78%) Average number of large basis fcns per batch ... 162.44 (78.97%) Maximum spatial batch extension ... 12.66, 14.01, 13.08 au Average spatial batch extension ... 0.45, 0.47, 0.49 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8883 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8883 Total number of batches ... 144 Average number of points per batch ... 61 Average number of grid points per atom ... 523 Average number of shells per batch ... 83.32 (67.19%) Average number of basis functions per batch ... 203.74 (67.46%) Average number of large shells per batch ... 66.26 (79.53%) Average number of large basis fcns per batch ... 161.74 (79.39%) Maximum spatial batch extension ... 14.22, 14.56, 14.27 au Average spatial batch extension ... 0.41, 0.42, 0.43 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16457 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 16457 Total number of batches ... 264 Average number of points per batch ... 62 Average number of grid points per atom ... 968 Average number of shells per batch ... 82.29 (66.37%) Average number of basis functions per batch ... 201.29 (66.65%) Average number of large shells per batch ... 65.00 (78.98%) Average number of large basis fcns per batch ... 157.76 (78.38%) Maximum spatial batch extension ... 17.84, 17.24, 15.94 au Average spatial batch extension ... 0.37, 0.37, 0.38 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.274 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 526 GEPOL Volume ... 1002.6457 GEPOL Surface-area ... 565.0507 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -309.7315888569 0.000000000000 0.00044021 0.00000952 0.0014141 0.001717129 1 -309.7316119169 -0.000023060032 0.00078153 0.00001751 0.0012737 0.001552045 2 -309.7316497653 -0.000037848339 0.00125232 0.00002793 0.0010188 0.001241646 3 -309.7316928863 -0.000043121061 0.00189072 0.00004162 0.0006113 0.000744694 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -309.73171717 -0.0000242815 0.000005 0.000005 0.000013 0.000000 *** Restarting incremental Fock matrix formation *** 5 -309.73171718 -0.0000000170 0.000003 0.000020 0.000004 0.000000 6 -309.73171720 -0.0000000140 0.000007 0.000016 0.000003 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73242 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.2 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 73242 Total number of batches ... 1153 Average number of points per batch ... 63 Average number of grid points per atom ... 4308 Average number of shells per batch ... 77.57 (62.56%) Average number of basis functions per batch ... 188.29 (62.35%) Average number of large shells per batch ... 60.29 (77.72%) Average number of large basis fcns per batch ... 145.21 (77.12%) Maximum spatial batch extension ... 17.18, 16.97, 16.58 au Average spatial batch extension ... 0.25, 0.25, 0.26 au Final grid set up in 0.4 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000982495 Integrated number of electrons ... 57.999855981 Previous integrated no of electrons ... 57.991737303 Old exchange energy = -5.211126472 Eh New exchange energy = -5.211139157 Eh Exchange energy change after final integration = -0.000012685 Eh Total energy after final integration = -309.732712378 Eh Final COS-X integration done in = 2.992 sec Total Energy : -309.73271238 Eh -8428.25559 eV Last Energy change ... 5.7997e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.0547e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhide.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 20 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.732712378029 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 17 Basis set dimensions ... 302 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000050099 -0.000037322 -0.000184791 2 C : 0.000279506 0.000021910 0.000560955 3 H : -0.000148115 0.000002364 -0.000069114 4 H : -0.000160715 0.000009079 0.000054613 5 H : -0.000180657 0.000007498 -0.000112348 6 H : -0.000034308 0.000013888 0.000038026 7 C : -0.000192282 -0.000048528 -0.000025949 8 C : 0.000332951 0.000166910 0.000158104 9 H : -0.000073700 0.000030419 0.000003367 10 C : -0.000368153 0.000110011 0.000032547 11 H : -0.000083764 0.000013375 -0.000012154 12 C : 0.000264941 -0.000047224 0.000013128 13 H : -0.000068401 0.000008968 -0.000022868 14 C : -0.000032712 -0.000033466 -0.000021660 15 H : -0.000056310 0.000052425 0.000006214 16 H : -0.000084165 0.000035421 -0.000010042 17 C : -0.000098689 -0.000125877 -0.000026030 Difference to translation invariance: : -0.0006544757 0.0001798499 0.0003819980 Norm of the cartesian gradient ... 0.0010111328 RMS gradient ... 0.0001415869 MAX gradient ... 0.0005609546 ------- TIMINGS ------- Total SCF gradient time ... 6.089 sec One electron gradient .... 0.064 sec ( 1.1%) Prescreening matrices .... 0.126 sec ( 2.1%) RI-J Coulomb gradient .... 0.564 sec ( 9.3%) COSX gradient .... 3.006 sec ( 49.4%) XC gradient .... 1.710 sec ( 28.1%) CPCM gradient .... 0.307 sec ( 5.0%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.1%) Potential .... 0.298 sec ( 4.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 17 Number of internal coordinates .... 78 Current Energy .... -309.732712378 Eh Current gradient norm .... 0.001011133 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999910713 Lowest eigenvalues of augmented Hessian: -0.000003686 0.000919229 0.006262851 0.016875345 0.021468032 Length of the computed step .... 0.013364050 The final length of the internal step .... 0.013364050 Converting the step to cartesian space: Initial RMS(Int)= 0.0015131807 Transforming coordinates: Iter 0: RMS(Cart)= 0.0035414124 RMS(Int)= 0.0015140747 Iter 1: RMS(Cart)= 0.0000085016 RMS(Int)= 0.0000048803 Iter 2: RMS(Cart)= 0.0000000347 RMS(Int)= 0.0000000172 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0000255569 0.0000050000 NO RMS gradient 0.0000860021 0.0001000000 YES MAX gradient 0.0002569059 0.0003000000 YES RMS step 0.0015131807 0.0020000000 YES MAX step 0.0059551931 0.0040000000 NO ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.10 Max(Dihed) 0.34 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4900 0.000020 -0.0003 1.4897 2. B(H 2,C 1) 1.0925 -0.000024 0.0000 1.0925 3. B(H 3,C 1) 1.1048 -0.000014 0.0001 1.1049 4. B(H 4,C 1) 1.1017 0.000002 -0.0000 1.1017 5. B(H 5,C 0) 1.0864 -0.000003 0.0001 1.0865 6. B(C 6,C 0) 1.3818 0.000044 -0.0000 1.3817 7. B(C 7,C 6) 1.4411 0.000257 -0.0002 1.4408 8. B(H 8,C 7) 1.0848 -0.000025 0.0001 1.0849 9. B(C 9,C 7) 1.3800 0.000160 -0.0002 1.3799 10. B(H 10,C 9) 1.0878 -0.000012 0.0000 1.0879 11. B(C 11,C 9) 1.3941 -0.000166 0.0002 1.3942 12. B(H 12,C 11) 1.0832 0.000017 -0.0000 1.0832 13. B(C 13,C 11) 1.4028 -0.000013 0.0001 1.4028 14. B(H 14,C 13) 1.0877 0.000002 -0.0000 1.0877 15. B(C 16,C 6) 1.4396 0.000113 -0.0000 1.4396 16. B(C 16,H 15) 1.0874 -0.000007 0.0000 1.0875 17. B(C 16,C 13) 1.3717 -0.000060 0.0000 1.3717 18. A(C 1,C 0,H 5) 117.81 0.000113 -0.05 117.76 19. A(C 1,C 0,C 6) 124.00 -0.000214 0.10 124.11 20. A(H 5,C 0,C 6) 118.12 0.000099 -0.08 118.03 21. A(C 0,C 1,H 2) 110.92 -0.000146 0.06 110.99 22. A(H 3,C 1,H 4) 105.08 0.000183 -0.07 105.01 23. A(C 0,C 1,H 3) 114.32 -0.000022 0.04 114.37 24. A(H 2,C 1,H 3) 106.26 0.000170 -0.07 106.19 25. A(H 2,C 1,H 4) 106.28 0.000119 -0.06 106.22 26. A(C 0,C 1,H 4) 113.36 -0.000256 0.07 113.43 27. A(C 7,C 6,C 16) 113.70 0.000113 -0.04 113.66 28. A(C 0,C 6,C 7) 123.62 -0.000181 0.06 123.68 29. A(C 0,C 6,C 16) 122.68 0.000068 -0.02 122.66 30. A(H 8,C 7,C 9) 118.78 0.000059 -0.02 118.76 31. A(C 6,C 7,C 9) 122.30 -0.000147 0.03 122.33 32. A(C 6,C 7,H 8) 118.93 0.000089 -0.01 118.92 33. A(C 7,C 9,C 11) 122.25 -0.000051 0.02 122.27 34. A(C 7,C 9,H 10) 118.51 0.000058 -0.01 118.49 35. A(H 10,C 9,C 11) 119.25 -0.000007 -0.01 119.24 36. A(H 12,C 11,C 13) 121.45 -0.000112 0.03 121.48 37. A(C 9,C 11,C 13) 117.00 0.000186 -0.04 116.95 38. A(C 9,C 11,H 12) 121.55 -0.000074 0.01 121.56 39. A(H 14,C 13,C 16) 118.63 0.000051 -0.02 118.61 40. A(C 11,C 13,C 16) 121.89 0.000008 0.00 121.89 41. A(C 11,C 13,H 14) 119.48 -0.000059 0.02 119.50 42. A(C 13,C 16,H 15) 119.07 -0.000011 -0.02 119.06 43. A(C 6,C 16,H 15) 118.05 0.000120 -0.01 118.04 44. A(C 6,C 16,C 13) 122.87 -0.000109 0.03 122.90 45. D(H 2,C 1,C 0,H 5) 8.84 0.000085 0.14 8.99 46. D(H 3,C 1,C 0,H 5) -111.28 -0.000012 0.16 -111.12 47. D(H 4,C 1,C 0,H 5) 128.31 -0.000041 0.16 128.48 48. D(H 3,C 1,C 0,C 6) 65.56 -0.000048 0.34 65.90 49. D(H 2,C 1,C 0,C 6) -174.32 0.000050 0.32 -174.00 50. D(H 4,C 1,C 0,C 6) -54.85 -0.000077 0.34 -54.51 51. D(C 7,C 6,C 0,C 1) 1.65 0.000049 -0.22 1.43 52. D(C 16,C 6,C 0,C 1) -178.35 0.000060 -0.22 -178.57 53. D(C 16,C 6,C 0,H 5) -1.53 0.000025 -0.03 -1.56 54. D(C 7,C 6,C 0,H 5) 178.48 0.000014 -0.04 178.44 55. D(C 9,C 7,C 6,C 16) -0.35 0.000012 -0.04 -0.39 56. D(H 8,C 7,C 6,C 16) 179.62 0.000016 -0.07 179.55 57. D(H 8,C 7,C 6,C 0) -0.39 0.000026 -0.06 -0.45 58. D(C 9,C 7,C 6,C 0) 179.65 0.000022 -0.04 179.61 59. D(H 10,C 9,C 7,C 6) -179.87 0.000001 -0.01 -179.87 60. D(C 11,C 9,C 7,H 8) -179.79 -0.000006 0.04 -179.75 61. D(C 11,C 9,C 7,C 6) 0.18 -0.000003 0.01 0.19 62. D(H 10,C 9,C 7,H 8) 0.17 -0.000003 0.02 0.19 63. D(C 13,C 11,C 9,H 10) -179.83 -0.000012 0.03 -179.79 64. D(C 13,C 11,C 9,C 7) 0.13 -0.000008 0.02 0.14 65. D(H 12,C 11,C 9,H 10) -0.29 -0.000004 0.03 -0.26 66. D(H 12,C 11,C 9,C 7) 179.67 -0.000000 0.01 179.68 67. D(C 16,C 13,C 11,H 12) -179.78 -0.000001 -0.01 -179.79 68. D(C 16,C 13,C 11,C 9) -0.24 0.000008 -0.02 -0.26 69. D(H 14,C 13,C 11,H 12) 0.20 0.000001 -0.01 0.19 70. D(H 14,C 13,C 11,C 9) 179.74 0.000009 -0.01 179.72 71. D(H 15,C 16,C 6,C 7) -179.53 -0.000015 0.04 -179.49 72. D(H 15,C 16,C 6,C 0) 0.48 -0.000025 0.03 0.51 73. D(C 13,C 16,C 6,C 7) 0.24 -0.000012 0.03 0.27 74. D(C 6,C 16,C 13,C 11) 0.05 0.000002 -0.01 0.04 75. D(C 13,C 16,C 6,C 0) -179.76 -0.000022 0.03 -179.72 76. D(H 15,C 16,C 13,H 14) -0.16 0.000004 -0.01 -0.18 77. D(H 15,C 16,C 13,C 11) 179.81 0.000006 -0.01 179.80 78. D(C 6,C 16,C 13,H 14) -179.93 0.000001 -0.01 -179.94 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 32 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.324062 0.457469 -0.623930 C 1.037436 0.831334 -0.148739 H 1.796453 0.174333 -0.579808 H 1.168867 0.776494 0.946970 H 1.329374 1.858400 -0.420128 H -0.427941 -0.466228 -1.186432 C -1.468198 1.179763 -0.343890 C -1.474956 2.401637 0.419612 H -0.536354 2.782746 0.807940 C -2.634045 3.104986 0.676171 H -2.566767 4.021758 1.257932 C -3.879922 2.679487 0.217250 H -4.783373 3.237971 0.429775 C -3.911839 1.489038 -0.524214 H -4.862714 1.116561 -0.898559 H -2.851901 -0.145725 -1.371104 C -2.773486 0.772993 -0.794588 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.612389 0.864490 -1.179057 1 C 6.0000 0 12.011 1.960470 1.570994 -0.281076 2 H 1.0000 0 1.008 3.394803 0.329442 -1.095678 3 H 1.0000 0 1.008 2.208839 1.467361 1.789514 4 H 1.0000 0 1.008 2.512153 3.511867 -0.793926 5 H 1.0000 0 1.008 -0.808692 -0.881043 -2.242031 6 C 6.0000 0 12.011 -2.774492 2.229429 -0.649857 7 C 6.0000 0 12.011 -2.787263 4.538437 0.792951 8 H 1.0000 0 1.008 -1.013563 5.258628 1.526785 9 C 6.0000 0 12.011 -4.977623 5.867574 1.277778 10 H 1.0000 0 1.008 -4.850487 7.600022 2.377147 11 C 6.0000 0 12.011 -7.331991 5.063496 0.410543 12 H 1.0000 0 1.008 -9.039265 6.118879 0.812157 13 C 6.0000 0 12.011 -7.392305 2.813874 -0.990621 14 H 1.0000 0 1.008 -9.189197 2.109995 -1.698030 15 H 1.0000 0 1.008 -5.389312 -0.275380 -2.591010 16 C 6.0000 0 12.011 -5.241129 1.460745 -1.501553 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.489718044302 0.00000000 0.00000000 H 2 1 0 1.092509487840 110.98772937 0.00000000 H 2 1 3 1.104925342440 114.36679812 239.89756743 H 2 1 3 1.101700479630 113.42617659 119.48997356 H 1 2 3 1.086468778290 117.76813814 8.98646380 C 1 2 3 1.381730188152 124.12056630 185.99888438 C 7 1 2 1.440818060587 123.68272487 1.43464271 H 8 7 1 1.084903687484 118.91550005 359.55062051 C 8 7 1 1.379858225342 122.32597266 179.61236823 H 10 8 7 1.087861783480 118.49242713 180.12845646 C 10 8 7 1.394227166745 122.26693283 0.18887519 H 12 10 8 1.083187332881 121.55963357 179.67754419 C 12 10 8 1.402838731621 116.95477995 0.14508927 H 14 12 10 1.087673963693 119.49874881 179.72256317 H 14 12 10 2.124415103287 148.46915944 359.91053970 C 16 14 12 1.087456670004 34.36350630 359.68127315 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.815159120491 0.00000000 0.00000000 H 2 1 0 2.064543730728 110.98772937 0.00000000 H 2 1 3 2.088006295640 114.36679812 239.89756743 H 2 1 3 2.081912188111 113.42617659 119.48997356 H 1 2 3 2.053128444025 117.76813814 8.98646380 C 1 2 3 2.611091646579 124.12056630 185.99888438 C 7 1 2 2.722751543316 123.68272487 1.43464271 H 8 7 1 2.050170851027 118.91550005 359.55062051 C 8 7 1 2.607554149535 122.32597266 179.61236823 H 10 8 7 2.055760842337 118.49242713 180.12845646 C 10 8 7 2.634707513620 122.26693283 0.18887519 H 12 10 8 2.046927410878 121.55963357 179.67754419 C 12 10 8 2.650981012821 116.95477995 0.14508927 H 14 12 10 2.055405914376 119.49874881 179.72256317 H 14 12 10 4.014562739979 148.46915944 359.91053970 C 16 14 12 2.054995288813 34.36350630 359.68127315 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.122e-06 Time for diagonalization ... 0.014 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.023 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18881 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 18881 Total number of batches ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 1111 Average number of shells per batch ... 81.35 (65.60%) Average number of basis functions per batch ... 198.75 (65.81%) Average number of large shells per batch ... 64.17 (78.89%) Average number of large basis fcns per batch ... 155.83 (78.40%) Maximum spatial batch extension ... 18.62, 17.37, 18.77 au Average spatial batch extension ... 0.36, 0.35, 0.38 au Time for grid setup = 0.073 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 6989 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 6989 Total number of batches ... 117 Average number of points per batch ... 59 Average number of grid points per atom ... 411 Average number of shells per batch ... 83.44 (67.29%) Average number of basis functions per batch ... 205.69 (68.11%) Average number of large shells per batch ... 66.56 (79.78%) Average number of large basis fcns per batch ... 162.44 (78.97%) Maximum spatial batch extension ... 12.66, 14.01, 13.07 au Average spatial batch extension ... 0.45, 0.47, 0.49 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8883 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8883 Total number of batches ... 145 Average number of points per batch ... 61 Average number of grid points per atom ... 523 Average number of shells per batch ... 83.00 (66.94%) Average number of basis functions per batch ... 202.50 (67.05%) Average number of large shells per batch ... 65.80 (79.28%) Average number of large basis fcns per batch ... 160.30 (79.16%) Maximum spatial batch extension ... 14.22, 14.56, 14.26 au Average spatial batch extension ... 0.42, 0.44, 0.44 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16457 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 16457 Total number of batches ... 264 Average number of points per batch ... 62 Average number of grid points per atom ... 968 Average number of shells per batch ... 82.29 (66.37%) Average number of basis functions per batch ... 201.35 (66.67%) Average number of large shells per batch ... 65.09 (79.09%) Average number of large basis fcns per batch ... 158.21 (78.57%) Maximum spatial batch extension ... 17.84, 17.24, 15.94 au Average spatial batch extension ... 0.38, 0.37, 0.38 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.277 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 524 GEPOL Volume ... 1002.4330 GEPOL Surface-area ... 564.9748 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -309.73168767 -309.7316876745 0.000313 0.000313 0.000129 0.000003 *** Restarting incremental Fock matrix formation *** 1 -309.73168950 -0.0000018235 0.000283 0.000477 0.001160 0.000023 2 -309.73169772 -0.0000082245 0.000015 0.000095 0.000098 0.000002 3 -309.73169773 -0.0000000088 0.000035 0.000070 0.000027 0.000001 4 -309.73169776 -0.0000000332 0.000012 0.000040 0.000024 0.000001 5 -309.73169777 -0.0000000047 0.000007 0.000023 0.000005 0.000000 6 -309.73169777 0.0000000024 0.000004 0.000010 0.000007 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73250 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.2 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 73250 Total number of batches ... 1154 Average number of points per batch ... 63 Average number of grid points per atom ... 4309 Average number of shells per batch ... 77.39 (62.41%) Average number of basis functions per batch ... 187.82 (62.19%) Average number of large shells per batch ... 60.16 (77.73%) Average number of large basis fcns per batch ... 144.86 (77.13%) Maximum spatial batch extension ... 17.19, 16.97, 16.59 au Average spatial batch extension ... 0.25, 0.25, 0.26 au Final grid set up in 0.4 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000991721 Integrated number of electrons ... 57.999852767 Previous integrated no of electrons ... 57.991635038 Old exchange energy = -5.211134828 Eh New exchange energy = -5.211147573 Eh Exchange energy change after final integration = -0.000012745 Eh Total energy after final integration = -309.732702230 Eh Final COS-X integration done in = 3.004 sec Total Energy : -309.73270223 Eh -8428.25531 eV Last Energy change ... 2.9527e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.2164e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhide.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 21 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.732702230394 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 17 Basis set dimensions ... 302 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000116757 0.000118446 0.000067409 2 C : 0.000007295 -0.000122162 0.000242614 3 H : -0.000029732 0.000060462 -0.000014922 4 H : -0.000092797 0.000036713 0.000045993 5 H : -0.000049755 -0.000028673 -0.000028767 6 H : -0.000060790 -0.000027715 0.000044935 7 C : -0.000099363 -0.000034981 -0.000039955 8 C : 0.000044612 0.000087068 0.000097927 9 H : -0.000070397 0.000019192 0.000021256 10 C : -0.000076377 -0.000027789 0.000023838 11 H : -0.000080351 0.000022025 -0.000000800 12 C : -0.000009859 0.000061979 0.000002316 13 H : -0.000048694 0.000015587 -0.000020437 14 C : -0.000047073 -0.000079119 -0.000050442 15 H : -0.000042063 0.000039679 -0.000001434 16 H : -0.000081528 0.000024258 -0.000004795 17 C : -0.000028502 0.000004705 0.000011171 Difference to translation invariance: : -0.0006486169 0.0001696756 0.0003959080 Norm of the cartesian gradient ... 0.0004634578 RMS gradient ... 0.0000648971 MAX gradient ... 0.0002426138 ------- TIMINGS ------- Total SCF gradient time ... 6.080 sec One electron gradient .... 0.065 sec ( 1.1%) Prescreening matrices .... 0.125 sec ( 2.0%) RI-J Coulomb gradient .... 0.565 sec ( 9.3%) COSX gradient .... 3.024 sec ( 49.7%) XC gradient .... 1.672 sec ( 27.5%) CPCM gradient .... 0.310 sec ( 5.1%) A-Matrix (El+Nuc) .... 0.010 sec ( 0.2%) Potential .... 0.300 sec ( 4.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 17 Number of internal coordinates .... 78 Current Energy .... -309.732702230 Eh Current gradient norm .... 0.000463458 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999969514 Lowest eigenvalues of augmented Hessian: -0.000000565 0.000894463 0.006011983 0.017844596 0.021554680 Length of the computed step .... 0.007808662 The final length of the internal step .... 0.007808662 Converting the step to cartesian space: Initial RMS(Int)= 0.0008841569 Transforming coordinates: Iter 0: RMS(Cart)= 0.0018164901 RMS(Int)= 0.0008841856 Iter 1: RMS(Cart)= 0.0000029714 RMS(Int)= 0.0000023288 Iter 2: RMS(Cart)= 0.0000000104 RMS(Int)= 0.0000000066 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0000101476 0.0000050000 NO RMS gradient 0.0000350803 0.0001000000 YES MAX gradient 0.0001033363 0.0003000000 YES RMS step 0.0008841569 0.0020000000 YES MAX step 0.0036615391 0.0040000000 YES ........................................................ Max(Bonds) 0.0001 Max(Angles) 0.04 Max(Dihed) 0.21 Max(Improp) 0.00 --------------------------------------------------------------------- Everything but the energy has converged. However, the energy appears to be close enough to convergence to make sure that the final evaluation at the new geometry represents the equilibrium energy. Convergence will therefore be signaled now ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4897 -0.000024 0.0000 1.4897 2. B(H 2,C 1) 1.0925 0.000002 -0.0000 1.0925 3. B(H 3,C 1) 1.1049 -0.000019 0.0001 1.1050 4. B(H 4,C 1) 1.1017 -0.000015 0.0000 1.1017 5. B(H 5,C 0) 1.0865 0.000031 -0.0000 1.0864 6. B(C 6,C 0) 1.3817 0.000087 -0.0001 1.3817 7. B(C 7,C 6) 1.4408 0.000103 -0.0001 1.4407 8. B(H 8,C 7) 1.0849 -0.000021 0.0000 1.0849 9. B(C 9,C 7) 1.3799 0.000034 -0.0000 1.3798 10. B(H 10,C 9) 1.0879 0.000001 -0.0000 1.0879 11. B(C 11,C 9) 1.3942 -0.000022 0.0000 1.3943 12. B(H 12,C 11) 1.0832 0.000005 -0.0000 1.0832 13. B(C 13,C 11) 1.4028 0.000025 -0.0000 1.4028 14. B(H 14,C 13) 1.0877 -0.000003 0.0000 1.0877 15. B(C 16,C 6) 1.4396 0.000085 -0.0001 1.4395 16. B(C 16,H 15) 1.0875 -0.000000 0.0000 1.0875 17. B(C 16,C 13) 1.3717 -0.000011 0.0000 1.3718 18. A(C 1,C 0,H 5) 117.77 -0.000023 0.00 117.77 19. A(C 1,C 0,C 6) 124.12 0.000103 -0.02 124.10 20. A(H 5,C 0,C 6) 118.05 -0.000080 0.01 118.06 21. A(C 0,C 1,H 2) 110.99 -0.000001 0.02 111.01 22. A(H 3,C 1,H 4) 105.01 0.000056 -0.04 104.97 23. A(C 0,C 1,H 3) 114.37 0.000007 0.01 114.38 24. A(H 2,C 1,H 3) 106.19 0.000065 -0.02 106.17 25. A(H 2,C 1,H 4) 106.22 -0.000032 0.01 106.23 26. A(C 0,C 1,H 4) 113.43 -0.000086 0.02 113.45 27. A(C 7,C 6,C 16) 113.66 -0.000007 -0.00 113.66 28. A(C 0,C 6,C 7) 123.68 -0.000003 0.00 123.69 29. A(C 0,C 6,C 16) 122.66 0.000010 0.00 122.66 30. A(H 8,C 7,C 9) 118.76 0.000008 0.00 118.76 31. A(C 6,C 7,C 9) 122.33 -0.000042 0.01 122.33 32. A(C 6,C 7,H 8) 118.92 0.000034 -0.01 118.91 33. A(C 7,C 9,C 11) 122.27 0.000026 -0.00 122.26 34. A(C 7,C 9,H 10) 118.49 0.000017 -0.00 118.49 35. A(H 10,C 9,C 11) 119.24 -0.000043 0.01 119.25 36. A(H 12,C 11,C 13) 121.48 -0.000016 0.00 121.49 37. A(C 9,C 11,C 13) 116.95 0.000025 -0.01 116.95 38. A(C 9,C 11,H 12) 121.56 -0.000009 0.00 121.56 39. A(H 14,C 13,C 16) 118.61 0.000039 -0.01 118.60 40. A(C 11,C 13,C 16) 121.89 -0.000010 0.00 121.89 41. A(C 11,C 13,H 14) 119.50 -0.000029 0.01 119.51 42. A(C 13,C 16,H 15) 119.06 -0.000065 0.01 119.07 43. A(C 6,C 16,H 15) 118.04 0.000057 -0.01 118.03 44. A(C 6,C 16,C 13) 122.90 0.000008 0.00 122.91 45. D(H 2,C 1,C 0,H 5) 8.99 0.000062 0.14 9.12 46. D(H 3,C 1,C 0,H 5) -111.12 -0.000027 0.14 -110.98 47. D(H 4,C 1,C 0,H 5) 128.48 -0.000040 0.18 128.65 48. D(H 3,C 1,C 0,C 6) 65.90 -0.000035 0.17 66.07 49. D(H 2,C 1,C 0,C 6) -174.00 0.000055 0.17 -173.83 50. D(H 4,C 1,C 0,C 6) -54.51 -0.000047 0.21 -54.30 51. D(C 7,C 6,C 0,C 1) 1.43 -0.000021 0.05 1.48 52. D(C 16,C 6,C 0,C 1) -178.57 -0.000013 0.02 -178.55 53. D(C 16,C 6,C 0,H 5) -1.56 -0.000018 0.06 -1.51 54. D(C 7,C 6,C 0,H 5) 178.44 -0.000027 0.08 178.52 55. D(C 9,C 7,C 6,C 16) -0.38 0.000005 -0.02 -0.40 56. D(H 8,C 7,C 6,C 16) 179.55 0.000003 -0.02 179.53 57. D(H 8,C 7,C 6,C 0) -0.45 0.000011 -0.04 -0.49 58. D(C 9,C 7,C 6,C 0) 179.61 0.000013 -0.04 179.57 59. D(H 10,C 9,C 7,C 6) -179.87 0.000001 -0.00 -179.87 60. D(C 11,C 9,C 7,H 8) -179.75 -0.000008 0.02 -179.73 61. D(C 11,C 9,C 7,C 6) 0.19 -0.000009 0.02 0.21 62. D(H 10,C 9,C 7,H 8) 0.19 0.000002 -0.00 0.19 63. D(C 13,C 11,C 9,H 10) -179.79 -0.000002 0.01 -179.78 64. D(C 13,C 11,C 9,C 7) 0.15 0.000008 -0.02 0.13 65. D(H 12,C 11,C 9,H 10) -0.26 -0.000005 0.01 -0.25 66. D(H 12,C 11,C 9,C 7) 179.68 0.000006 -0.02 179.66 67. D(C 16,C 13,C 11,H 12) -179.79 -0.000001 0.01 -179.78 68. D(C 16,C 13,C 11,C 9) -0.26 -0.000003 0.01 -0.25 69. D(H 14,C 13,C 11,H 12) 0.19 0.000002 -0.00 0.19 70. D(H 14,C 13,C 11,C 9) 179.72 -0.000001 -0.00 179.72 71. D(H 15,C 16,C 6,C 7) -179.49 -0.000006 0.02 -179.47 72. D(H 15,C 16,C 6,C 0) 0.51 -0.000014 0.05 0.56 73. D(C 13,C 16,C 6,C 7) 0.27 0.000000 0.01 0.28 74. D(C 6,C 16,C 13,C 11) 0.04 -0.000001 -0.00 0.04 75. D(C 13,C 16,C 6,C 0) -179.72 -0.000008 0.03 -179.69 76. D(H 15,C 16,C 13,H 14) -0.18 0.000003 -0.01 -0.18 77. D(H 15,C 16,C 13,C 11) 179.80 0.000005 -0.02 179.79 78. D(C 6,C 16,C 13,H 14) -179.94 -0.000003 0.01 -179.93 ---------------------------------------------------------------------------- ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 32 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.324267 0.457227 -0.624061 C 1.037078 0.831307 -0.148573 H 1.796862 0.176706 -0.581892 H 1.169426 0.773362 0.946958 H 1.327721 1.859733 -0.416297 H -0.427846 -0.465994 -1.187303 C -1.468306 1.179458 -0.343752 C -1.474916 2.401499 0.419214 H -0.536183 2.782403 0.807515 C -2.633737 3.105327 0.675418 H -2.566121 4.022255 1.256892 C -3.879788 2.679791 0.216892 H -4.783126 3.238470 0.429331 C -3.911861 1.489004 -0.523998 H -4.862752 1.116264 -0.898047 H -2.852011 -0.146469 -1.369939 C -2.773602 0.772678 -0.794099 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.612775 0.864034 -1.179304 1 C 6.0000 0 12.011 1.959792 1.570943 -0.280763 2 H 1.0000 0 1.008 3.395577 0.333926 -1.099616 3 H 1.0000 0 1.008 2.209895 1.461443 1.789491 4 H 1.0000 0 1.008 2.509029 3.514387 -0.786688 5 H 1.0000 0 1.008 -0.808512 -0.880601 -2.243677 6 C 6.0000 0 12.011 -2.774696 2.228852 -0.649597 7 C 6.0000 0 12.011 -2.787187 4.538176 0.792200 8 H 1.0000 0 1.008 -1.013238 5.257979 1.525983 9 C 6.0000 0 12.011 -4.977042 5.868217 1.276355 10 H 1.0000 0 1.008 -4.849267 7.600960 2.375182 11 C 6.0000 0 12.011 -7.331737 5.064071 0.409866 12 H 1.0000 0 1.008 -9.038797 6.119821 0.811318 13 C 6.0000 0 12.011 -7.392347 2.813810 -0.990214 14 H 1.0000 0 1.008 -9.189270 2.109433 -1.697062 15 H 1.0000 0 1.008 -5.389520 -0.276787 -2.588809 16 C 6.0000 0 12.011 -5.241349 1.460149 -1.500629 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.489725600599 0.00000000 0.00000000 H 2 1 0 1.092492767283 111.00634674 0.00000000 H 2 1 3 1.105016936545 114.37578907 239.89885524 H 2 1 3 1.101730650962 113.44757740 119.52815479 H 1 2 3 1.086419197477 117.77395605 9.12328208 C 1 2 3 1.381671437961 124.10019956 186.17076789 C 7 1 2 1.440675823982 123.68560354 1.48192266 H 8 7 1 1.084935705106 118.90610230 359.50718261 C 8 7 1 1.379811887874 122.33487019 179.57053000 H 10 8 7 1.087860816133 118.48888416 180.12642897 C 10 8 7 1.394263077040 122.26379710 0.21153450 H 12 10 8 1.083176371791 121.56065981 179.66025626 C 12 10 8 1.402825522371 116.94877018 0.13004426 H 14 12 10 1.087676934004 119.50565329 179.71783856 H 14 12 10 2.124540423114 148.46623046 359.92931038 C 16 14 12 1.087461013143 34.35779110 359.65505679 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.815173399823 0.00000000 0.00000000 H 2 1 0 2.064512133454 111.00634674 0.00000000 H 2 1 3 2.088179383415 114.37578907 239.89885524 H 2 1 3 2.081969203664 113.44757740 119.52815479 H 1 2 3 2.053034749867 117.77395605 9.12328208 C 1 2 3 2.610980624807 124.10019956 186.17076789 C 7 1 2 2.722482755088 123.68560354 1.48192266 H 8 7 1 2.050231355563 118.90610230 359.50718261 C 8 7 1 2.607466584410 122.33487019 179.57053000 H 10 8 7 2.055759014316 118.48888416 180.12642897 C 10 8 7 2.634775374244 122.26379710 0.21153450 H 12 10 8 2.046906697419 121.56065981 179.66025626 C 12 10 8 2.650956050957 116.94877018 0.13004426 H 14 12 10 2.055411527450 119.50565329 179.71783856 H 14 12 10 4.014799560132 148.46623046 359.92931038 C 16 14 12 2.055003496157 34.35779110 359.65505679 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 2 Type H : 5s1p contracted to 3s1p pattern {311/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2H basis set group => 2 Atom 3H basis set group => 2 Atom 4H basis set group => 2 Atom 5H basis set group => 2 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11C basis set group => 1 Atom 12H basis set group => 2 Atom 13C basis set group => 1 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16C basis set group => 1 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2H basis set group => 2 Atom 3H basis set group => 2 Atom 4H basis set group => 2 Atom 5H basis set group => 2 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11C basis set group => 1 Atom 12H basis set group => 2 Atom 13C basis set group => 1 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16C basis set group => 1 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 214 # of primitive gaussian functions ... 440 # of contracted shells ... 124 # of contracted basis functions ... 302 Highest angular momentum ... 3 Maximum contraction depth ... 6 Auxiliary gaussian basis set: # of primitive gaussian shells ... 264 # of primitive gaussian functions ... 704 # of contracted shells ... 165 # of contracted aux-basis functions ... 491 Highest angular momentum ... 4 Maximum contraction depth ... 7 Ratio of auxiliary to basis functions ... 1.63 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.001 sec) 7085 of 7750 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.001 sec) Storage of shell pair data ... done ( 0.022 sec) Shell pair data done in ( 0.024 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.303 sec ( 0.005 min) One electron matrix time ... 0.051 sec ( 0.001 min) = 16.9% Schwartz matrix evaluation time ... 0.196 sec ( 0.003 min) = 64.9% Two index repulsion integral time ... 0.006 sec ( 0.000 min) = 1.9% Cholesky decomposition of V ... 0.004 sec ( 0.000 min) = 1.4% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... OPTX Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 491 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... EtPhide Hartree-Fock type HFTyp .... UHF Total Charge Charge .... -1 Multiplicity Mult .... 1 Number of Electrons NEL .... 58 Basis Dimension Dim .... 302 Nuclear Repulsion ENuc .... 328.6747297009 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 500 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.118e-06 Time for diagonalization ... 0.014 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.022 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: EtPhide.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.0 sec) ------------------ ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18880 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 18880 Total number of batches ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 1111 Average number of shells per batch ... 81.58 (65.79%) Average number of basis functions per batch ... 199.43 (66.03%) Average number of large shells per batch ... 64.58 (79.16%) Average number of large basis fcns per batch ... 157.03 (78.74%) Maximum spatial batch extension ... 18.62, 17.37, 18.77 au Average spatial batch extension ... 0.37, 0.35, 0.38 au Time for grid setup = 0.074 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 6989 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 6989 Total number of batches ... 117 Average number of points per batch ... 59 Average number of grid points per atom ... 411 Average number of shells per batch ... 83.44 (67.29%) Average number of basis functions per batch ... 205.69 (68.11%) Average number of large shells per batch ... 66.56 (79.78%) Average number of large basis fcns per batch ... 162.44 (78.97%) Maximum spatial batch extension ... 12.66, 14.01, 13.06 au Average spatial batch extension ... 0.45, 0.47, 0.49 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8881 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8881 Total number of batches ... 146 Average number of points per batch ... 60 Average number of grid points per atom ... 522 Average number of shells per batch ... 82.70 (66.69%) Average number of basis functions per batch ... 201.80 (66.82%) Average number of large shells per batch ... 65.30 (78.96%) Average number of large basis fcns per batch ... 158.80 (78.69%) Maximum spatial batch extension ... 14.21, 13.96, 13.11 au Average spatial batch extension ... 0.42, 0.43, 0.44 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16457 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 16457 Total number of batches ... 264 Average number of points per batch ... 62 Average number of grid points per atom ... 968 Average number of shells per batch ... 82.24 (66.32%) Average number of basis functions per batch ... 201.29 (66.65%) Average number of large shells per batch ... 65.09 (79.15%) Average number of large basis fcns per batch ... 158.32 (78.65%) Maximum spatial batch extension ... 17.84, 17.24, 15.94 au Average spatial batch extension ... 0.38, 0.37, 0.38 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.274 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 525 GEPOL Volume ... 1002.4984 GEPOL Surface-area ... 564.9818 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -309.73169398 -309.7316939845 0.000213 0.000213 0.000066 0.000002 *** Restarting incremental Fock matrix formation *** 1 -309.73169451 -0.0000005261 0.000192 0.000210 0.000598 0.000016 2 -309.73169689 -0.0000023804 0.000011 0.000018 0.000050 0.000001 3 -309.73169690 -0.0000000086 0.000011 0.000019 0.000007 0.000000 4 -309.73169691 -0.0000000098 0.000003 0.000011 0.000012 0.000000 5 -309.73169691 0.0000000005 0.000003 0.000008 0.000003 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73251 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.2 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 73251 Total number of batches ... 1154 Average number of points per batch ... 63 Average number of grid points per atom ... 4309 Average number of shells per batch ... 77.34 (62.37%) Average number of basis functions per batch ... 187.60 (62.12%) Average number of large shells per batch ... 60.13 (77.75%) Average number of large basis fcns per batch ... 144.77 (77.17%) Maximum spatial batch extension ... 17.19, 16.97, 16.59 au Average spatial batch extension ... 0.25, 0.25, 0.26 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000994542 Integrated number of electrons ... 57.999854490 Previous integrated no of electrons ... 57.991622686 Old exchange energy = -5.211151895 Eh New exchange energy = -5.211164558 Eh Exchange energy change after final integration = -0.000012663 Eh Total energy after final integration = -309.732704112 Eh Final COS-X integration done in = 2.989 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -309.73270411 Eh -8428.25536 eV Components: Nuclear Repulsion : 328.67472970 Eh 8943.69408 eV Electronic Energy : -638.40743381 Eh -17371.94945 eV One Electron Energy: -1079.39829258 Eh -29371.92078 eV Two Electron Energy: 440.99085877 Eh 11999.97133 eV CPCM Dielectric : -0.08650059 Eh -2.35380 eV Virial components: Potential Energy : -618.03193947 Eh -16817.50406 eV Kinetic Energy : 308.29923536 Eh 8389.24870 eV Virial Ratio : 2.00464960 DFT components: N(Alpha) : 28.999927245196 electrons N(Beta) : 28.999927245196 electrons N(Total) : 57.999854490391 electrons E(X) : -38.892691317729 Eh E(C) : -2.246804165985 Eh E(XC) : -41.139495483714 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : 0.95854915 Charge-correction : -0.00592705 Eh -0.16128 eV Free-energy (cav+disp) : 0.00381051 Eh 0.10369 eV Corrected G(solv) : -309.73482065 Eh -8428.31296 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.5273e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.8818e-16 Tolerance : 1.0000e-07 Last RMS-Density change ... 8.1703e-18 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.9764e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.1930e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (EtPhide.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.002590 -272.1843 1 1.0000 -10.001988 -272.1679 2 1.0000 -10.001321 -272.1498 3 1.0000 -9.997874 -272.0560 4 1.0000 -9.989180 -271.8194 5 1.0000 -9.985982 -271.7324 6 1.0000 -9.982337 -271.6332 7 1.0000 -9.957922 -270.9688 8 1.0000 -0.785860 -21.3843 9 1.0000 -0.713816 -19.4239 10 1.0000 -0.681129 -18.5345 11 1.0000 -0.655457 -17.8359 12 1.0000 -0.573385 -15.6026 13 1.0000 -0.537813 -14.6346 14 1.0000 -0.501927 -13.6581 15 1.0000 -0.450182 -12.2501 16 1.0000 -0.408558 -11.1174 17 1.0000 -0.392754 -10.6874 18 1.0000 -0.372181 -10.1276 19 1.0000 -0.360443 -9.8082 20 1.0000 -0.359564 -9.7842 21 1.0000 -0.331206 -9.0126 22 1.0000 -0.319687 -8.6991 23 1.0000 -0.311527 -8.4771 24 1.0000 -0.291980 -7.9452 25 1.0000 -0.268525 -7.3069 26 1.0000 -0.228625 -6.2212 27 1.0000 -0.216100 -5.8804 28 1.0000 -0.101961 -2.7745 29 0.0000 0.010694 0.2910 30 0.0000 0.041014 1.1160 31 0.0000 0.051533 1.4023 32 0.0000 0.064605 1.7580 33 0.0000 0.076634 2.0853 34 0.0000 0.097987 2.6664 35 0.0000 0.103214 2.8086 36 0.0000 0.123829 3.3696 37 0.0000 0.128094 3.4856 38 0.0000 0.136974 3.7273 39 0.0000 0.146754 3.9934 40 0.0000 0.156467 4.2577 41 0.0000 0.158414 4.3107 42 0.0000 0.179425 4.8824 43 0.0000 0.207127 5.6362 44 0.0000 0.213964 5.8223 45 0.0000 0.215906 5.8751 46 0.0000 0.229349 6.2409 47 0.0000 0.234143 6.3714 48 0.0000 0.244969 6.6659 49 0.0000 0.248425 6.7600 50 0.0000 0.252790 6.8788 51 0.0000 0.272817 7.4237 52 0.0000 0.273865 7.4522 53 0.0000 0.293271 7.9803 54 0.0000 0.299095 8.1388 55 0.0000 0.316827 8.6213 56 0.0000 0.325972 8.8701 57 0.0000 0.334165 9.0931 58 0.0000 0.345352 9.3975 59 0.0000 0.357499 9.7280 60 0.0000 0.376319 10.2402 61 0.0000 0.378687 10.3046 62 0.0000 0.390258 10.6195 63 0.0000 0.405281 11.0283 64 0.0000 0.412503 11.2248 65 0.0000 0.417692 11.3660 66 0.0000 0.428253 11.6534 67 0.0000 0.435469 11.8497 68 0.0000 0.436795 11.8858 69 0.0000 0.446659 12.1542 70 0.0000 0.464183 12.6311 71 0.0000 0.474670 12.9164 72 0.0000 0.480963 13.0877 73 0.0000 0.489351 13.3159 74 0.0000 0.492383 13.3984 75 0.0000 0.505871 13.7655 76 0.0000 0.516201 14.0465 77 0.0000 0.527242 14.3470 78 0.0000 0.544869 14.8266 79 0.0000 0.575316 15.6552 80 0.0000 0.586331 15.9549 81 0.0000 0.603587 16.4244 82 0.0000 0.605863 16.4864 83 0.0000 0.655661 17.8415 84 0.0000 0.663101 18.0439 85 0.0000 0.686279 18.6746 86 0.0000 0.689443 18.7607 87 0.0000 0.707309 19.2469 88 0.0000 0.711279 19.3549 89 0.0000 0.730061 19.8660 90 0.0000 0.752123 20.4663 91 0.0000 0.757121 20.6023 92 0.0000 0.766112 20.8470 93 0.0000 0.796172 21.6649 94 0.0000 0.831607 22.6292 95 0.0000 0.844687 22.9851 96 0.0000 0.858510 23.3612 97 0.0000 0.862514 23.4702 98 0.0000 0.882200 24.0059 99 0.0000 0.885729 24.1019 100 0.0000 0.929123 25.2827 101 0.0000 0.951727 25.8978 102 0.0000 0.964877 26.2556 103 0.0000 0.972568 26.4649 104 0.0000 1.001587 27.2546 105 0.0000 1.009143 27.4602 106 0.0000 1.020041 27.7567 107 0.0000 1.027725 27.9658 108 0.0000 1.061405 28.8823 109 0.0000 1.097449 29.8631 110 0.0000 1.105449 30.0808 111 0.0000 1.116550 30.3829 112 0.0000 1.170867 31.8609 113 0.0000 1.191012 32.4091 114 0.0000 1.219987 33.1975 115 0.0000 1.225776 33.3551 116 0.0000 1.228257 33.4226 117 0.0000 1.238416 33.6990 118 0.0000 1.251880 34.0654 119 0.0000 1.273600 34.6564 120 0.0000 1.274988 34.6942 121 0.0000 1.322949 35.9993 122 0.0000 1.327710 36.1288 123 0.0000 1.344746 36.5924 124 0.0000 1.391539 37.8657 125 0.0000 1.404976 38.2313 126 0.0000 1.420406 38.6512 127 0.0000 1.464061 39.8391 128 0.0000 1.478956 40.2444 129 0.0000 1.484478 40.3947 130 0.0000 1.499628 40.8070 131 0.0000 1.503347 40.9081 132 0.0000 1.519228 41.3403 133 0.0000 1.534392 41.7529 134 0.0000 1.543978 42.0138 135 0.0000 1.570596 42.7381 136 0.0000 1.573152 42.8076 137 0.0000 1.610733 43.8303 138 0.0000 1.624549 44.2062 139 0.0000 1.631354 44.3914 140 0.0000 1.647169 44.8218 141 0.0000 1.665769 45.3279 142 0.0000 1.683676 45.8151 143 0.0000 1.688106 45.9357 144 0.0000 1.695648 46.1409 145 0.0000 1.706320 46.4313 146 0.0000 1.744322 47.4654 147 0.0000 1.768583 48.1256 148 0.0000 1.796100 48.8744 149 0.0000 1.825420 49.6722 150 0.0000 1.858085 50.5611 151 0.0000 1.882007 51.2120 152 0.0000 1.930540 52.5327 153 0.0000 1.939344 52.7722 154 0.0000 1.961182 53.3665 155 0.0000 1.972744 53.6811 156 0.0000 2.016799 54.8799 157 0.0000 2.033733 55.3407 158 0.0000 2.051882 55.8345 159 0.0000 2.057457 55.9862 160 0.0000 2.084751 56.7289 161 0.0000 2.103421 57.2370 162 0.0000 2.134664 58.0872 163 0.0000 2.151091 58.5342 164 0.0000 2.172305 59.1114 165 0.0000 2.206989 60.0552 166 0.0000 2.222483 60.4768 167 0.0000 2.248142 61.1750 168 0.0000 2.259332 61.4796 169 0.0000 2.268069 61.7173 170 0.0000 2.354825 64.0781 171 0.0000 2.359802 64.2135 172 0.0000 2.364154 64.3319 173 0.0000 2.379693 64.7547 174 0.0000 2.432741 66.1983 175 0.0000 2.455895 66.8283 176 0.0000 2.492810 67.8328 177 0.0000 2.506728 68.2115 178 0.0000 2.534024 68.9543 179 0.0000 2.549449 69.3740 180 0.0000 2.562508 69.7294 181 0.0000 2.573649 70.0325 182 0.0000 2.602338 70.8132 183 0.0000 2.606372 70.9230 184 0.0000 2.630131 71.5695 185 0.0000 2.640524 71.8523 186 0.0000 2.667240 72.5793 187 0.0000 2.669170 72.6318 188 0.0000 2.678356 72.8818 189 0.0000 2.701748 73.5183 190 0.0000 2.711837 73.7928 191 0.0000 2.724636 74.1411 192 0.0000 2.750390 74.8419 193 0.0000 2.766133 75.2703 194 0.0000 2.775761 75.5323 195 0.0000 2.794992 76.0556 196 0.0000 2.799709 76.1840 197 0.0000 2.806404 76.3661 198 0.0000 2.820788 76.7576 199 0.0000 2.831910 77.0602 200 0.0000 2.844592 77.4053 201 0.0000 2.856831 77.7383 202 0.0000 2.882472 78.4360 203 0.0000 2.887204 78.5648 204 0.0000 2.904165 79.0264 205 0.0000 2.920915 79.4821 206 0.0000 2.937462 79.9324 207 0.0000 2.950410 80.2847 208 0.0000 2.990859 81.3854 209 0.0000 3.007105 81.8275 210 0.0000 3.051472 83.0348 211 0.0000 3.062581 83.3371 212 0.0000 3.081448 83.8505 213 0.0000 3.102788 84.4311 214 0.0000 3.124474 85.0213 215 0.0000 3.126916 85.0877 216 0.0000 3.135101 85.3104 217 0.0000 3.155702 85.8710 218 0.0000 3.157703 85.9255 219 0.0000 3.166653 86.1690 220 0.0000 3.170122 86.2634 221 0.0000 3.199339 87.0584 222 0.0000 3.221991 87.6748 223 0.0000 3.229238 87.8720 224 0.0000 3.235916 88.0537 225 0.0000 3.253887 88.5428 226 0.0000 3.280936 89.2788 227 0.0000 3.284478 89.3752 228 0.0000 3.302799 89.8737 229 0.0000 3.334231 90.7290 230 0.0000 3.342920 90.9655 231 0.0000 3.363336 91.5210 232 0.0000 3.380563 91.9898 233 0.0000 3.386798 92.1595 234 0.0000 3.401227 92.5521 235 0.0000 3.412164 92.8497 236 0.0000 3.445229 93.7494 237 0.0000 3.466545 94.3295 238 0.0000 3.489334 94.9496 239 0.0000 3.494451 95.0889 240 0.0000 3.509076 95.4868 241 0.0000 3.525572 95.9357 242 0.0000 3.552896 96.6792 243 0.0000 3.562385 96.9374 244 0.0000 3.599573 97.9494 245 0.0000 3.601855 98.0115 246 0.0000 3.629624 98.7671 247 0.0000 3.694813 100.5410 248 0.0000 3.717612 101.1614 249 0.0000 3.744071 101.8814 250 0.0000 3.762693 102.3881 251 0.0000 3.776673 102.7685 252 0.0000 3.804705 103.5313 253 0.0000 3.913657 106.4960 254 0.0000 3.920739 106.6887 255 0.0000 3.930353 106.9504 256 0.0000 3.948167 107.4351 257 0.0000 3.954897 107.6182 258 0.0000 4.018280 109.3430 259 0.0000 4.026494 109.5665 260 0.0000 4.053707 110.3070 261 0.0000 4.066322 110.6502 262 0.0000 4.085595 111.1747 263 0.0000 4.153403 113.0198 264 0.0000 4.164675 113.3266 265 0.0000 4.179432 113.7281 266 0.0000 4.210924 114.5851 267 0.0000 4.245383 115.5228 268 0.0000 4.261623 115.9647 269 0.0000 4.273817 116.2965 270 0.0000 4.293228 116.8247 271 0.0000 4.314910 117.4147 272 0.0000 4.360904 118.6662 273 0.0000 4.363563 118.7386 274 0.0000 4.409149 119.9790 275 0.0000 4.464938 121.4971 276 0.0000 4.521522 123.0369 277 0.0000 4.649880 126.5297 278 0.0000 4.663241 126.8932 279 0.0000 4.691565 127.6640 280 0.0000 4.722041 128.4933 281 0.0000 4.766305 129.6978 282 0.0000 4.773615 129.8967 283 0.0000 4.867850 132.4609 284 0.0000 4.880544 132.8063 285 0.0000 4.931172 134.1840 286 0.0000 5.049260 137.3973 287 0.0000 5.098623 138.7406 288 0.0000 5.239859 142.5838 289 0.0000 5.243790 142.6908 290 0.0000 5.360171 145.8577 291 0.0000 5.450450 148.3143 292 0.0000 5.482184 149.1778 293 0.0000 5.718775 155.6158 294 0.0000 21.998386 598.6065 295 0.0000 22.371172 608.7505 296 0.0000 22.580397 614.4438 297 0.0000 22.588301 614.6589 298 0.0000 22.703853 617.8032 299 0.0000 22.740199 618.7923 300 0.0000 22.818852 620.9325 301 0.0000 23.240715 632.4120 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.002590 -272.1843 1 1.0000 -10.001988 -272.1679 2 1.0000 -10.001321 -272.1498 3 1.0000 -9.997874 -272.0560 4 1.0000 -9.989180 -271.8194 5 1.0000 -9.985982 -271.7324 6 1.0000 -9.982337 -271.6332 7 1.0000 -9.957922 -270.9688 8 1.0000 -0.785860 -21.3843 9 1.0000 -0.713816 -19.4239 10 1.0000 -0.681129 -18.5345 11 1.0000 -0.655457 -17.8359 12 1.0000 -0.573385 -15.6026 13 1.0000 -0.537813 -14.6346 14 1.0000 -0.501927 -13.6581 15 1.0000 -0.450182 -12.2501 16 1.0000 -0.408558 -11.1174 17 1.0000 -0.392754 -10.6874 18 1.0000 -0.372181 -10.1276 19 1.0000 -0.360443 -9.8082 20 1.0000 -0.359564 -9.7842 21 1.0000 -0.331206 -9.0126 22 1.0000 -0.319687 -8.6991 23 1.0000 -0.311527 -8.4771 24 1.0000 -0.291980 -7.9452 25 1.0000 -0.268525 -7.3069 26 1.0000 -0.228625 -6.2212 27 1.0000 -0.216100 -5.8804 28 1.0000 -0.101961 -2.7745 29 0.0000 0.010694 0.2910 30 0.0000 0.041014 1.1160 31 0.0000 0.051533 1.4023 32 0.0000 0.064605 1.7580 33 0.0000 0.076634 2.0853 34 0.0000 0.097987 2.6664 35 0.0000 0.103214 2.8086 36 0.0000 0.123829 3.3696 37 0.0000 0.128094 3.4856 38 0.0000 0.136974 3.7273 39 0.0000 0.146754 3.9934 40 0.0000 0.156467 4.2577 41 0.0000 0.158414 4.3107 42 0.0000 0.179425 4.8824 43 0.0000 0.207127 5.6362 44 0.0000 0.213964 5.8223 45 0.0000 0.215906 5.8751 46 0.0000 0.229349 6.2409 47 0.0000 0.234143 6.3714 48 0.0000 0.244969 6.6659 49 0.0000 0.248425 6.7600 50 0.0000 0.252790 6.8788 51 0.0000 0.272817 7.4237 52 0.0000 0.273865 7.4522 53 0.0000 0.293271 7.9803 54 0.0000 0.299095 8.1388 55 0.0000 0.316827 8.6213 56 0.0000 0.325972 8.8701 57 0.0000 0.334165 9.0931 58 0.0000 0.345352 9.3975 59 0.0000 0.357499 9.7280 60 0.0000 0.376319 10.2402 61 0.0000 0.378687 10.3046 62 0.0000 0.390258 10.6195 63 0.0000 0.405281 11.0283 64 0.0000 0.412503 11.2248 65 0.0000 0.417692 11.3660 66 0.0000 0.428253 11.6534 67 0.0000 0.435469 11.8497 68 0.0000 0.436795 11.8858 69 0.0000 0.446659 12.1542 70 0.0000 0.464183 12.6311 71 0.0000 0.474670 12.9164 72 0.0000 0.480963 13.0877 73 0.0000 0.489351 13.3159 74 0.0000 0.492383 13.3984 75 0.0000 0.505871 13.7655 76 0.0000 0.516201 14.0465 77 0.0000 0.527242 14.3470 78 0.0000 0.544869 14.8266 79 0.0000 0.575316 15.6552 80 0.0000 0.586331 15.9549 81 0.0000 0.603587 16.4244 82 0.0000 0.605863 16.4864 83 0.0000 0.655661 17.8415 84 0.0000 0.663101 18.0439 85 0.0000 0.686279 18.6746 86 0.0000 0.689443 18.7607 87 0.0000 0.707309 19.2469 88 0.0000 0.711279 19.3549 89 0.0000 0.730061 19.8660 90 0.0000 0.752123 20.4663 91 0.0000 0.757121 20.6023 92 0.0000 0.766112 20.8470 93 0.0000 0.796172 21.6649 94 0.0000 0.831607 22.6292 95 0.0000 0.844687 22.9851 96 0.0000 0.858510 23.3612 97 0.0000 0.862514 23.4702 98 0.0000 0.882200 24.0059 99 0.0000 0.885729 24.1019 100 0.0000 0.929123 25.2827 101 0.0000 0.951727 25.8978 102 0.0000 0.964877 26.2556 103 0.0000 0.972568 26.4649 104 0.0000 1.001587 27.2546 105 0.0000 1.009143 27.4602 106 0.0000 1.020041 27.7567 107 0.0000 1.027725 27.9658 108 0.0000 1.061405 28.8823 109 0.0000 1.097449 29.8631 110 0.0000 1.105449 30.0808 111 0.0000 1.116550 30.3829 112 0.0000 1.170867 31.8609 113 0.0000 1.191012 32.4091 114 0.0000 1.219987 33.1975 115 0.0000 1.225776 33.3551 116 0.0000 1.228257 33.4226 117 0.0000 1.238416 33.6990 118 0.0000 1.251880 34.0654 119 0.0000 1.273600 34.6564 120 0.0000 1.274988 34.6942 121 0.0000 1.322949 35.9993 122 0.0000 1.327710 36.1288 123 0.0000 1.344746 36.5924 124 0.0000 1.391539 37.8657 125 0.0000 1.404976 38.2313 126 0.0000 1.420406 38.6512 127 0.0000 1.464061 39.8391 128 0.0000 1.478956 40.2444 129 0.0000 1.484478 40.3947 130 0.0000 1.499628 40.8070 131 0.0000 1.503347 40.9081 132 0.0000 1.519228 41.3403 133 0.0000 1.534392 41.7529 134 0.0000 1.543978 42.0138 135 0.0000 1.570596 42.7381 136 0.0000 1.573152 42.8076 137 0.0000 1.610733 43.8303 138 0.0000 1.624549 44.2062 139 0.0000 1.631354 44.3914 140 0.0000 1.647169 44.8218 141 0.0000 1.665769 45.3279 142 0.0000 1.683676 45.8151 143 0.0000 1.688106 45.9357 144 0.0000 1.695648 46.1409 145 0.0000 1.706320 46.4313 146 0.0000 1.744322 47.4654 147 0.0000 1.768583 48.1256 148 0.0000 1.796100 48.8744 149 0.0000 1.825420 49.6722 150 0.0000 1.858085 50.5611 151 0.0000 1.882007 51.2120 152 0.0000 1.930540 52.5327 153 0.0000 1.939344 52.7722 154 0.0000 1.961182 53.3665 155 0.0000 1.972744 53.6811 156 0.0000 2.016799 54.8799 157 0.0000 2.033733 55.3407 158 0.0000 2.051882 55.8345 159 0.0000 2.057457 55.9862 160 0.0000 2.084751 56.7289 161 0.0000 2.103421 57.2370 162 0.0000 2.134664 58.0872 163 0.0000 2.151091 58.5342 164 0.0000 2.172305 59.1114 165 0.0000 2.206989 60.0552 166 0.0000 2.222483 60.4768 167 0.0000 2.248142 61.1750 168 0.0000 2.259332 61.4796 169 0.0000 2.268069 61.7173 170 0.0000 2.354825 64.0781 171 0.0000 2.359802 64.2135 172 0.0000 2.364154 64.3319 173 0.0000 2.379693 64.7547 174 0.0000 2.432741 66.1983 175 0.0000 2.455895 66.8283 176 0.0000 2.492810 67.8328 177 0.0000 2.506728 68.2115 178 0.0000 2.534024 68.9543 179 0.0000 2.549449 69.3740 180 0.0000 2.562508 69.7294 181 0.0000 2.573649 70.0325 182 0.0000 2.602338 70.8132 183 0.0000 2.606372 70.9230 184 0.0000 2.630131 71.5695 185 0.0000 2.640524 71.8523 186 0.0000 2.667240 72.5793 187 0.0000 2.669170 72.6318 188 0.0000 2.678356 72.8818 189 0.0000 2.701748 73.5183 190 0.0000 2.711837 73.7928 191 0.0000 2.724636 74.1411 192 0.0000 2.750390 74.8419 193 0.0000 2.766133 75.2703 194 0.0000 2.775761 75.5323 195 0.0000 2.794992 76.0556 196 0.0000 2.799709 76.1840 197 0.0000 2.806404 76.3661 198 0.0000 2.820788 76.7576 199 0.0000 2.831910 77.0602 200 0.0000 2.844592 77.4053 201 0.0000 2.856831 77.7383 202 0.0000 2.882472 78.4360 203 0.0000 2.887204 78.5648 204 0.0000 2.904165 79.0264 205 0.0000 2.920915 79.4821 206 0.0000 2.937462 79.9324 207 0.0000 2.950410 80.2847 208 0.0000 2.990859 81.3854 209 0.0000 3.007105 81.8275 210 0.0000 3.051472 83.0348 211 0.0000 3.062581 83.3371 212 0.0000 3.081448 83.8505 213 0.0000 3.102788 84.4311 214 0.0000 3.124474 85.0213 215 0.0000 3.126916 85.0877 216 0.0000 3.135101 85.3104 217 0.0000 3.155702 85.8710 218 0.0000 3.157703 85.9255 219 0.0000 3.166653 86.1690 220 0.0000 3.170122 86.2634 221 0.0000 3.199339 87.0584 222 0.0000 3.221991 87.6748 223 0.0000 3.229238 87.8720 224 0.0000 3.235916 88.0537 225 0.0000 3.253887 88.5428 226 0.0000 3.280936 89.2788 227 0.0000 3.284478 89.3752 228 0.0000 3.302799 89.8737 229 0.0000 3.334231 90.7290 230 0.0000 3.342920 90.9655 231 0.0000 3.363336 91.5210 232 0.0000 3.380563 91.9898 233 0.0000 3.386798 92.1595 234 0.0000 3.401227 92.5521 235 0.0000 3.412164 92.8497 236 0.0000 3.445229 93.7494 237 0.0000 3.466545 94.3295 238 0.0000 3.489334 94.9496 239 0.0000 3.494451 95.0889 240 0.0000 3.509076 95.4868 241 0.0000 3.525572 95.9357 242 0.0000 3.552896 96.6792 243 0.0000 3.562385 96.9374 244 0.0000 3.599573 97.9494 245 0.0000 3.601855 98.0115 246 0.0000 3.629624 98.7671 247 0.0000 3.694813 100.5410 248 0.0000 3.717612 101.1614 249 0.0000 3.744071 101.8814 250 0.0000 3.762693 102.3881 251 0.0000 3.776673 102.7685 252 0.0000 3.804705 103.5313 253 0.0000 3.913657 106.4960 254 0.0000 3.920739 106.6887 255 0.0000 3.930353 106.9504 256 0.0000 3.948167 107.4351 257 0.0000 3.954897 107.6182 258 0.0000 4.018280 109.3430 259 0.0000 4.026494 109.5665 260 0.0000 4.053707 110.3070 261 0.0000 4.066322 110.6502 262 0.0000 4.085595 111.1747 263 0.0000 4.153403 113.0198 264 0.0000 4.164675 113.3266 265 0.0000 4.179432 113.7281 266 0.0000 4.210924 114.5851 267 0.0000 4.245383 115.5228 268 0.0000 4.261623 115.9647 269 0.0000 4.273817 116.2965 270 0.0000 4.293228 116.8247 271 0.0000 4.314910 117.4147 272 0.0000 4.360904 118.6662 273 0.0000 4.363563 118.7386 274 0.0000 4.409149 119.9790 275 0.0000 4.464938 121.4971 276 0.0000 4.521522 123.0369 277 0.0000 4.649880 126.5297 278 0.0000 4.663241 126.8932 279 0.0000 4.691565 127.6640 280 0.0000 4.722041 128.4933 281 0.0000 4.766305 129.6978 282 0.0000 4.773615 129.8967 283 0.0000 4.867850 132.4609 284 0.0000 4.880544 132.8063 285 0.0000 4.931172 134.1840 286 0.0000 5.049260 137.3973 287 0.0000 5.098623 138.7406 288 0.0000 5.239859 142.5838 289 0.0000 5.243790 142.6908 290 0.0000 5.360171 145.8577 291 0.0000 5.450450 148.3143 292 0.0000 5.482184 149.1778 293 0.0000 5.718775 155.6158 294 0.0000 21.998386 598.6065 295 0.0000 22.371172 608.7505 296 0.0000 22.580397 614.4438 297 0.0000 22.588301 614.6589 298 0.0000 22.703853 617.8032 299 0.0000 22.740199 618.7923 300 0.0000 22.818852 620.9325 301 0.0000 23.240715 632.4120 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 C : -0.454833 0.000000 1 C : -0.346996 0.000000 2 H : 0.117562 0.000000 3 H : 0.091767 0.000000 4 H : 0.094738 0.000000 5 H : 0.081615 0.000000 6 C : 0.219978 0.000000 7 C : -0.375932 0.000000 8 H : 0.092567 0.000000 9 C : -0.118861 0.000000 10 H : 0.095072 0.000000 11 C : -0.319270 0.000000 12 H : 0.097439 0.000000 13 C : -0.114389 0.000000 14 H : 0.095544 0.000000 15 H : 0.072199 0.000000 16 C : -0.328199 0.000000 Sum of atomic charges : -1.0000000 Sum of atomic spin populations: 0.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 C s : 3.227759 s : 3.227759 pz : 1.243619 p : 3.126789 px : 0.863430 py : 1.019740 dz2 : 0.009194 d : 0.093382 dxz : 0.021138 dyz : 0.009021 dx2y2 : 0.031856 dxy : 0.022174 f0 : 0.000872 f : 0.006903 f+1 : 0.001040 f-1 : 0.000525 f+2 : 0.000974 f-2 : 0.000949 f+3 : 0.001640 f-3 : 0.000904 1 C s : 3.146068 s : 3.146068 pz : 1.039839 p : 3.118038 px : 1.017770 py : 1.060429 dz2 : 0.021819 d : 0.079136 dxz : 0.021489 dyz : 0.002522 dx2y2 : 0.011836 dxy : 0.021470 f0 : 0.000952 f : 0.003755 f+1 : 0.000455 f-1 : 0.000081 f+2 : 0.000440 f-2 : 0.000337 f+3 : 0.000647 f-3 : 0.000843 2 H s : 0.861139 s : 0.861139 pz : 0.005798 p : 0.021300 px : 0.008369 py : 0.007132 3 H s : 0.887719 s : 0.887719 pz : 0.011106 p : 0.020515 px : 0.004754 py : 0.004655 4 H s : 0.884633 s : 0.884633 pz : 0.004881 p : 0.020628 px : 0.005204 py : 0.010543 5 H s : 0.895216 s : 0.895216 pz : 0.009511 p : 0.023170 px : 0.003755 py : 0.009903 6 C s : 3.156188 s : 3.156188 pz : 0.883239 p : 2.462037 px : 0.779768 py : 0.799029 dz2 : 0.016889 d : 0.152094 dxz : 0.039301 dyz : 0.021095 dx2y2 : 0.038155 dxy : 0.036654 f0 : 0.000868 f : 0.009703 f+1 : 0.001121 f-1 : 0.001374 f+2 : 0.001124 f-2 : 0.001579 f+3 : 0.002493 f-3 : 0.001144 7 C s : 3.258933 s : 3.258933 pz : 1.075145 p : 3.020717 px : 0.966113 py : 0.979460 dz2 : 0.011812 d : 0.089478 dxz : 0.016621 dyz : 0.012060 dx2y2 : 0.024736 dxy : 0.024250 f0 : 0.000767 f : 0.006804 f+1 : 0.000384 f-1 : 0.001249 f+2 : 0.000811 f-2 : 0.001269 f+3 : 0.001590 f-3 : 0.000733 8 H s : 0.884406 s : 0.884406 pz : 0.006891 p : 0.023028 px : 0.010439 py : 0.005698 9 C s : 3.162284 s : 3.162284 pz : 0.964969 p : 2.840637 px : 0.916544 py : 0.959124 dz2 : 0.007482 d : 0.108601 dxz : 0.030028 dyz : 0.012154 dx2y2 : 0.035436 dxy : 0.023502 f0 : 0.000775 f : 0.007339 f+1 : 0.001268 f-1 : 0.000611 f+2 : 0.000950 f-2 : 0.001057 f+3 : 0.001860 f-3 : 0.000818 10 H s : 0.883718 s : 0.883718 pz : 0.007310 p : 0.021210 px : 0.003950 py : 0.009950 11 C s : 3.197571 s : 3.197571 pz : 1.095342 p : 3.026177 px : 0.944732 py : 0.986103 dz2 : 0.014022 d : 0.088499 dxz : 0.015681 dyz : 0.011579 dx2y2 : 0.017074 dxy : 0.030142 f0 : 0.000554 f : 0.007023 f+1 : 0.000852 f-1 : 0.001423 f+2 : 0.000846 f-2 : 0.001136 f+3 : 0.001215 f-3 : 0.000997 12 H s : 0.879865 s : 0.879865 pz : 0.006309 p : 0.022696 px : 0.009479 py : 0.006908 13 C s : 3.111167 s : 3.111167 pz : 0.977391 p : 2.892316 px : 0.949345 py : 0.965580 dz2 : 0.015810 d : 0.103796 dxz : 0.018831 dyz : 0.015249 dx2y2 : 0.029163 dxy : 0.024743 f0 : 0.000807 f : 0.007111 f+1 : 0.000384 f-1 : 0.001470 f+2 : 0.000796 f-2 : 0.001319 f+3 : 0.001661 f-3 : 0.000673 14 H s : 0.882602 s : 0.882602 pz : 0.005865 p : 0.021854 px : 0.010629 py : 0.005360 15 H s : 0.905957 s : 0.905957 pz : 0.007862 p : 0.021843 px : 0.003932 py : 0.010050 16 C s : 3.282307 s : 3.282307 pz : 1.043043 p : 2.945937 px : 0.905055 py : 0.997840 dz2 : 0.006517 d : 0.093024 dxz : 0.023079 dyz : 0.011260 dx2y2 : 0.030667 dxy : 0.021502 f0 : 0.000826 f : 0.006930 f+1 : 0.000947 f-1 : 0.000589 f+2 : 0.000986 f-2 : 0.000980 f+3 : 0.001682 f-3 : 0.000919 SPIN 0 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 2 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 3 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 4 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 5 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 6 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 7 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 8 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 9 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 10 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 11 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 12 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 13 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 14 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 15 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 16 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 C : -0.375040 0.000000 1 C : -0.370933 0.000000 2 H : 0.118885 0.000000 3 H : 0.105358 0.000000 4 H : 0.108907 0.000000 5 H : 0.116184 0.000000 6 C : -0.241323 0.000000 7 C : -0.210011 0.000000 8 H : 0.134876 0.000000 9 C : -0.221147 0.000000 10 H : 0.138548 0.000000 11 C : -0.288209 0.000000 12 H : 0.128390 0.000000 13 C : -0.223827 0.000000 14 H : 0.138046 0.000000 15 H : 0.134289 0.000000 16 C : -0.192993 0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 C s : 2.776036 s : 2.776036 pz : 1.124261 p : 3.186850 px : 1.022091 py : 1.040498 dz2 : 0.034520 d : 0.373614 dxz : 0.078904 dyz : 0.040843 dx2y2 : 0.127358 dxy : 0.091990 f0 : 0.003704 f : 0.038540 f+1 : 0.006638 f-1 : 0.001340 f+2 : 0.004291 f-2 : 0.006021 f+3 : 0.009552 f-3 : 0.006994 1 C s : 2.827328 s : 2.827328 pz : 1.069188 p : 3.207142 px : 1.067272 py : 1.070681 dz2 : 0.087893 d : 0.309977 dxz : 0.071784 dyz : 0.013745 dx2y2 : 0.053436 dxy : 0.083119 f0 : 0.004245 f : 0.026487 f+1 : 0.003234 f-1 : 0.000957 f+2 : 0.004359 f-2 : 0.004770 f+3 : 0.003850 f-3 : 0.005072 2 H s : 0.819904 s : 0.819904 pz : 0.017317 p : 0.061211 px : 0.022332 py : 0.021563 3 H s : 0.833832 s : 0.833832 pz : 0.034269 p : 0.060810 px : 0.012990 py : 0.013550 4 H s : 0.830134 s : 0.830134 pz : 0.014801 p : 0.060959 px : 0.014110 py : 0.032047 5 H s : 0.817954 s : 0.817954 pz : 0.025694 p : 0.065862 px : 0.011467 py : 0.028702 6 C s : 2.709171 s : 2.709171 pz : 0.896348 p : 2.887338 px : 1.017206 py : 0.973784 dz2 : 0.069624 d : 0.586227 dxz : 0.137736 dyz : 0.078818 dx2y2 : 0.155457 dxy : 0.144592 f0 : 0.005081 f : 0.058586 f+1 : 0.007870 f-1 : 0.004759 f+2 : 0.006021 f-2 : 0.010107 f+3 : 0.016196 f-3 : 0.008552 7 C s : 2.761914 s : 2.761914 pz : 1.008999 p : 3.033006 px : 1.007067 py : 1.016939 dz2 : 0.044040 d : 0.374933 dxz : 0.064753 dyz : 0.055220 dx2y2 : 0.105760 dxy : 0.105159 f0 : 0.004217 f : 0.040158 f+1 : 0.003036 f-1 : 0.004553 f+2 : 0.004540 f-2 : 0.007288 f+3 : 0.010472 f-3 : 0.006051 8 H s : 0.802155 s : 0.802155 pz : 0.018982 p : 0.062969 px : 0.028046 py : 0.015940 9 C s : 2.767936 s : 2.767936 pz : 0.928705 p : 2.973793 px : 1.080521 py : 0.964567 dz2 : 0.028800 d : 0.435251 dxz : 0.116185 dyz : 0.048861 dx2y2 : 0.133869 dxy : 0.107536 f0 : 0.003602 f : 0.044168 f+1 : 0.008241 f-1 : 0.001198 f+2 : 0.004028 f-2 : 0.007652 f+3 : 0.012401 f-3 : 0.007046 10 H s : 0.802775 s : 0.802775 pz : 0.019430 p : 0.058676 px : 0.011643 py : 0.027603 11 C s : 2.765416 s : 2.765416 pz : 1.048417 p : 3.093070 px : 1.009706 py : 1.034946 dz2 : 0.057139 d : 0.387069 dxz : 0.064515 dyz : 0.052632 dx2y2 : 0.089604 dxy : 0.123178 f0 : 0.003686 f : 0.042655 f+1 : 0.004582 f-1 : 0.004902 f+2 : 0.006116 f-2 : 0.006818 f+3 : 0.009525 f-3 : 0.007025 12 H s : 0.808374 s : 0.808374 pz : 0.017818 p : 0.063236 px : 0.026259 py : 0.019159 13 C s : 2.767184 s : 2.767184 pz : 0.948200 p : 2.981551 px : 1.010859 py : 1.022493 dz2 : 0.062660 d : 0.430885 dxz : 0.072008 dyz : 0.067691 dx2y2 : 0.119757 dxy : 0.108769 f0 : 0.004857 f : 0.044206 f+1 : 0.003222 f-1 : 0.005228 f+2 : 0.005089 f-2 : 0.007834 f+3 : 0.011274 f-3 : 0.006701 14 H s : 0.803121 s : 0.803121 pz : 0.015990 p : 0.058833 px : 0.027953 py : 0.014890 15 H s : 0.805058 s : 0.805058 pz : 0.021165 p : 0.060654 px : 0.011329 py : 0.028160 16 C s : 2.762965 s : 2.762965 pz : 0.980659 p : 3.005735 px : 1.040587 py : 0.984490 dz2 : 0.027671 d : 0.383863 dxz : 0.084374 dyz : 0.047629 dx2y2 : 0.129338 dxy : 0.094851 f0 : 0.003702 f : 0.040430 f+1 : 0.006301 f-1 : 0.001254 f+2 : 0.004123 f-2 : 0.006955 f+3 : 0.011052 f-3 : 0.007043 SPIN 0 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 2 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 3 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 4 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 5 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 6 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 7 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 8 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 9 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 10 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 11 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 12 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 13 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 14 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 15 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 16 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.4548 6.0000 -0.4548 3.7224 3.7224 0.0000 1 C 6.3470 6.0000 -0.3470 3.9160 3.9160 0.0000 2 H 0.8824 1.0000 0.1176 0.9638 0.9638 0.0000 3 H 0.9082 1.0000 0.0918 0.9538 0.9538 -0.0000 4 H 0.9053 1.0000 0.0947 0.9603 0.9603 -0.0000 5 H 0.9184 1.0000 0.0816 0.9734 0.9734 -0.0000 6 C 5.7800 6.0000 0.2200 3.6628 3.6628 -0.0000 7 C 6.3759 6.0000 -0.3759 3.8779 3.8779 -0.0000 8 H 0.9074 1.0000 0.0926 0.9767 0.9767 -0.0000 9 C 6.1189 6.0000 -0.1189 3.8975 3.8975 -0.0000 10 H 0.9049 1.0000 0.0951 0.9624 0.9624 0.0000 11 C 6.3193 6.0000 -0.3193 3.8265 3.8265 0.0000 12 H 0.9026 1.0000 0.0974 0.9689 0.9689 -0.0000 13 C 6.1144 6.0000 -0.1144 3.8995 3.8995 0.0000 14 H 0.9045 1.0000 0.0955 0.9614 0.9614 -0.0000 15 H 0.9278 1.0000 0.0722 0.9805 0.9805 -0.0000 16 C 6.3282 6.0000 -0.3282 3.8643 3.8643 -0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 1.0609 B( 0-C , 5-H ) : 0.9911 B( 0-C , 6-C ) : 1.4958 B( 1-C , 2-H ) : 0.9721 B( 1-C , 3-H ) : 0.9430 B( 1-C , 4-H ) : 0.9537 B( 6-C , 7-C ) : 1.1465 B( 6-C , 16-C ) : 1.0976 B( 7-C , 8-H ) : 0.9898 B( 7-C , 9-C ) : 1.5165 B( 9-C , 10-H ) : 0.9821 B( 9-C , 11-C ) : 1.3377 B( 11-C , 12-H ) : 0.9919 B( 11-C , 13-C ) : 1.2933 B( 13-C , 14-H ) : 0.9768 B( 13-C , 16-C ) : 1.5669 B( 15-H , 16-C ) : 1.0021 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 19 sec Total time .... 19.084 sec Sum of individual times .... 18.741 sec ( 98.2%) Fock matrix formation .... 17.704 sec ( 92.8%) Split-RI-J .... 1.666 sec ( 9.4% of F) Chain of spheres X .... 12.662 sec ( 71.5% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 1.172 sec ( 6.6% of F) Basis function eval. .... 0.194 sec ( 16.6% of XC) Density eval. .... 0.308 sec ( 26.2% of XC) XC-Functional eval. .... 0.017 sec ( 1.4% of XC) XC-Potential eval. .... 0.604 sec ( 51.5% of XC) Diagonalization .... 0.024 sec ( 0.1%) Density matrix formation .... 0.011 sec ( 0.1%) Population analysis .... 0.055 sec ( 0.3%) Initial guess .... 0.044 sec ( 0.2%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.033 sec ( 0.2%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.133 sec ( 0.7%) Grid generation .... 0.770 sec ( 4.0%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.732704111542 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... EtPhide.gbw Electron density file ... EtPhide.scfp.tmp The origin for moment calculation is the CENTER OF MASS = (-3.542795, 3.029764 -0.260722) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -5.03345 1.28718 -0.03699 Nuclear contribution : 4.82116 -1.00649 0.21478 ----------------------------------------- Total Dipole Moment : -0.21229 0.28069 0.17779 ----------------------------------------- Magnitude (a.u.) : 0.39429 Magnitude (Debye) : 1.00221 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.167409 0.049523 0.038488 Rotational constants in MHz : 5018.804385 1484.668748 1153.844579 Dipole components along the rotational axes: x,y,z [a.u.] : -0.310820 0.240651 0.030712 x,y,z [Debye]: -0.790043 0.611687 0.078064 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF HESSIAN ------------------------------------------------------------------------------- Hessian of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 17 Basis set dimensions ... 302 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Setting up DFT Hessian calculations ... Electron density on the grid ... found on disk Electron density on the final grid ... found on disk Building xc-kernel on the grid ... done ( 0.0 sec) Building xc-kernel on the final grid ... done ( 0.0 sec) done ( 0.1 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 18.8 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 0.3 sec) Transforming the overlap derivative matrices ... done ( 0.1 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 2.3 sec) Making the Q(x) pseudodensities ... done ( 0.1 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 0.0 sec) Calculating energy weighted overlap derivatives ... done ( 0.0 sec) Two electron integral derivatives (RI) ... done ( 32.9 sec) Exchange-correlation integral derivatives ... done ( 42.5 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 0.1 sec) Response fock operator R(S(x)) (RIJCOSX) ... done ( 15.9 sec) XC Response fock operator R(S(x)) ... done ( 14.6 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.0 sec) Transforming and finalizing RHSs ... done ( 0.5 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.003243438916 CP-SCF ITERATION 2: 0.000537961114 CP-SCF ITERATION 3: 0.000075430241 CP-SCF ITERATION 4: 0.000011224182 CP-SCF ITERATION 5: 0.000000527571 CP-SCF ITERATION 6: 0.000000050669 CP-SCF ITERATION 7: 0.000000009389 ... done ( 129.1 sec) Forming perturbed density Hessian contributions ... done ( 0.1 sec) Calculating [Q*(d^2 A/dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_N)/(dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_el)/(dXdY)*Q] C-PCM term ... done ( 0.7 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.0 sec) 2nd integral derivative contribs (RI) ... done ( 155.4 sec) Exchange-correlation Hessian ... done ( 16.2 sec) Dipol derivatives ... done ( 1.1 sec) Total SCF Hessian time: 0 days 0 hours 7 min 16 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 403.1 MB ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: 98.26 cm**-1 7: 137.09 cm**-1 8: 188.50 cm**-1 9: 204.60 cm**-1 10: 410.67 cm**-1 11: 420.42 cm**-1 12: 465.13 cm**-1 13: 505.56 cm**-1 14: 550.91 cm**-1 15: 616.33 cm**-1 16: 638.56 cm**-1 17: 684.03 cm**-1 18: 763.92 cm**-1 19: 779.12 cm**-1 20: 790.40 cm**-1 21: 916.64 cm**-1 22: 925.08 cm**-1 23: 962.29 cm**-1 24: 1000.02 cm**-1 25: 1015.12 cm**-1 26: 1031.44 cm**-1 27: 1063.08 cm**-1 28: 1109.06 cm**-1 29: 1137.47 cm**-1 30: 1174.53 cm**-1 31: 1232.55 cm**-1 32: 1315.49 cm**-1 33: 1363.19 cm**-1 34: 1372.35 cm**-1 35: 1428.88 cm**-1 36: 1433.46 cm**-1 37: 1462.55 cm**-1 38: 1477.62 cm**-1 39: 1527.08 cm**-1 40: 1537.81 cm**-1 41: 1625.82 cm**-1 42: 2891.23 cm**-1 43: 2932.93 cm**-1 44: 3073.42 cm**-1 45: 3117.52 cm**-1 46: 3124.24 cm**-1 47: 3130.82 cm**-1 48: 3139.08 cm**-1 49: 3160.81 cm**-1 50: 3181.13 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 0.000000 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0.332360 -0.277712 37 0.081613 -0.136943 -0.003553 0.380294 0.449445 -0.347915 38 0.044549 -0.049791 0.015947 0.288597 0.332080 -0.257380 39 0.060686 0.110480 0.001947 -0.101056 0.003735 -0.023269 40 0.018939 0.120766 -0.000529 -0.020956 -0.022094 0.020502 41 0.020798 0.093789 -0.002648 -0.028288 -0.012905 0.009001 42 0.036392 -0.049055 0.003036 -0.235874 0.026298 -0.259454 43 0.054099 0.406934 -0.005107 0.188612 -0.064142 0.412753 44 0.043819 0.245515 0.000181 0.087037 -0.037281 0.214111 45 0.022117 -0.433447 0.006425 0.226189 0.360943 0.309494 46 -0.059823 0.075032 -0.005570 -0.107138 -0.092059 -0.056550 47 -0.034671 -0.024516 0.021706 -0.033178 0.001814 0.012976 48 -0.011996 -0.062073 0.000577 0.017829 0.040827 0.001391 49 -0.057377 0.018394 0.007667 -0.072939 -0.047744 -0.014727 50 -0.038312 0.003898 0.000898 -0.042024 -0.023286 -0.009103 30 31 32 33 34 35 0 -0.017447 -0.011513 0.000572 -0.010910 -0.020738 -0.149441 1 -0.006185 0.015893 0.051078 0.027343 -0.012507 0.039671 2 -0.008584 0.007052 0.031044 0.015216 -0.012105 0.002801 3 0.011663 0.007513 0.035086 0.023700 0.132615 0.044487 4 0.011653 -0.063546 0.011683 0.001801 0.032719 -0.036671 5 0.011062 -0.036368 0.012172 0.005958 0.043084 0.001554 6 -0.027998 0.152018 -0.092063 -0.021201 -0.398329 0.024720 7 -0.018920 0.051950 -0.076224 -0.020845 -0.325798 0.079625 8 -0.014101 0.050016 -0.062072 -0.028676 -0.298402 -0.189419 9 0.025037 -0.073825 -0.114151 -0.090040 -0.508536 -0.073844 10 -0.013493 0.094463 -0.020103 -0.021033 -0.131111 0.346044 11 0.003171 -0.011045 0.016338 0.009131 0.073551 0.033529 12 0.019984 -0.131559 -0.115153 -0.077216 -0.494248 0.098029 13 -0.002085 0.003776 0.029291 0.009781 0.107689 0.021241 14 -0.014044 0.044328 -0.036946 -0.041822 -0.217801 0.222452 15 -0.043525 0.794856 -0.461500 -0.220554 0.117324 0.310086 16 -0.004121 -0.106323 0.114865 0.054561 -0.035108 -0.022881 17 -0.007403 0.055941 0.000783 0.000184 -0.006032 0.041654 18 0.008251 -0.152245 -0.017775 -0.059173 0.005743 0.034759 19 -0.007311 -0.021861 -0.150257 -0.138085 0.027594 -0.013076 20 -0.003346 -0.037695 -0.095023 -0.094531 0.017959 -0.003196 21 -0.043269 -0.001577 0.038516 -0.035965 -0.002801 0.065805 22 0.034810 0.046359 -0.027196 0.119383 0.000259 -0.105308 23 0.015421 0.028966 -0.011081 0.069858 -0.000411 -0.055593 24 -0.266737 -0.094272 -0.240896 0.115568 0.056726 -0.184386 25 0.393064 0.191856 0.431930 -0.114253 -0.095201 0.296161 26 0.203206 0.102730 0.232208 -0.052795 -0.053818 0.159507 27 0.045192 0.023295 0.050886 0.057667 -0.027250 -0.006199 28 -0.001653 -0.028374 0.024669 0.022910 -0.007505 0.050029 29 0.005039 -0.014587 0.022657 0.019471 -0.008102 0.029758 30 0.489336 0.102040 -0.386582 0.325861 0.071160 -0.226648 31 -0.060725 -0.040495 0.083049 -0.008957 -0.019964 0.085378 32 0.041829 -0.007654 -0.009057 0.049249 -0.001333 0.017444 33 0.025471 -0.002528 0.008074 -0.121287 0.012422 -0.019826 34 -0.018275 -0.003726 0.011821 -0.145349 0.011310 0.050888 35 -0.006745 -0.001877 0.009447 -0.105171 0.008187 0.028662 36 0.029431 0.002444 -0.099322 0.316029 0.003774 -0.035460 37 -0.013625 -0.001155 -0.119888 0.410166 -0.001671 0.051478 38 -0.005971 -0.002101 -0.090244 0.300667 -0.000828 0.027536 39 0.014004 0.027029 -0.030512 -0.011068 0.018715 0.002477 40 -0.033232 0.018146 0.033768 0.029422 -0.018939 -0.111773 41 -0.018767 0.015150 0.015913 0.015764 -0.008645 -0.068775 42 0.218785 0.093377 0.083227 -0.226128 -0.007943 -0.268639 43 -0.372937 -0.085006 -0.157240 0.392619 0.026710 0.329295 44 -0.195709 -0.038568 -0.084103 0.206777 0.015470 0.162973 45 -0.488351 0.406001 0.389188 -0.214860 0.002634 -0.407635 46 0.082718 -0.016673 -0.030413 0.069390 0.004333 0.087256 47 -0.025595 0.052223 0.040458 0.008895 0.002998 -0.008168 48 -0.040168 0.005031 0.002202 0.164804 -0.021570 0.092037 49 0.021043 0.029354 0.023012 0.017835 0.006523 0.019356 50 0.007147 0.018725 0.014253 0.035534 0.000834 0.025554 36 37 38 39 40 41 0 -0.013550 0.034931 -0.012552 0.011892 -0.329981 -0.089474 1 0.010398 -0.011988 -0.051021 -0.022202 0.111823 0.039597 2 -0.011297 -0.002426 -0.033818 -0.011198 0.011717 0.005433 3 0.010341 0.005603 0.024243 -0.002886 0.053068 -0.002974 4 0.027744 -0.034688 -0.018001 0.001490 -0.004555 -0.005363 5 -0.045988 -0.025729 -0.009704 0.001353 0.008017 -0.000701 6 -0.077580 -0.234295 -0.212336 -0.031831 0.179446 0.044827 7 -0.458824 -0.159773 -0.153651 -0.012784 0.060746 0.028952 8 0.537956 -0.210551 -0.185546 -0.029263 0.128685 0.043872 9 0.428476 0.043823 -0.042134 -0.020599 0.089928 0.101823 10 -0.149640 0.604858 0.402811 0.014589 -0.015051 0.079075 11 -0.070305 0.030248 0.031941 0.004787 -0.018494 -0.029666 12 -0.418173 0.030097 -0.040879 -0.000669 -0.015008 0.052792 13 0.194668 0.145323 0.113024 0.003124 -0.009540 -0.015601 14 0.225275 0.581868 0.372143 0.008459 -0.011980 0.085521 15 0.035316 -0.176102 0.117198 0.083749 0.427272 0.058470 16 0.003551 0.014120 -0.069548 -0.030036 0.009976 0.015628 17 -0.005788 -0.012687 -0.023481 -0.007310 0.080101 0.028297 18 -0.001933 -0.003234 0.028246 0.054155 0.313800 0.213172 19 0.001531 -0.026496 0.094862 0.124270 -0.128746 -0.129810 20 0.001494 -0.017062 0.062588 0.085216 -0.031086 -0.046914 21 0.010366 0.026621 -0.148130 0.071792 -0.006147 -0.208282 22 -0.015948 0.020170 0.036155 -0.176354 0.024042 0.170377 23 -0.008138 0.016129 0.000500 -0.097786 0.013310 0.074478 24 -0.022184 0.089820 -0.100046 -0.216295 0.162489 0.070956 25 0.048648 -0.071961 -0.065233 0.305881 -0.228918 -0.293739 26 0.007482 -0.031680 -0.054239 0.157552 -0.117861 -0.169630 27 0.000627 -0.083622 0.257738 0.055395 -0.110027 0.238130 28 0.006944 0.002870 -0.049232 0.133521 0.028617 -0.083421 29 0.005415 -0.009316 0.004698 0.088397 0.003249 -0.019349 30 -0.033573 0.231547 -0.486208 -0.045335 0.252731 -0.305803 31 0.011840 -0.035261 0.031064 0.158333 -0.017902 -0.020719 32 0.004301 0.013218 -0.053581 0.094134 0.025995 -0.056951 33 -0.005665 0.026258 -0.060299 -0.170320 0.065497 -0.084947 34 0.006189 -0.006273 -0.033695 -0.207421 -0.081686 0.067594 35 0.002893 -0.001623 -0.025051 -0.151600 -0.043101 0.033689 36 -0.002812 0.058144 -0.151384 0.331511 0.100988 -0.085449 37 0.014222 0.025877 -0.141847 0.427605 -0.062579 0.080625 38 0.004309 0.025157 -0.113170 0.315572 -0.022532 0.033037 39 0.001791 0.019272 -0.100304 0.130232 -0.113139 0.225614 40 -0.016607 0.003271 0.117570 0.070892 0.172930 -0.226523 41 -0.009701 0.005350 0.056223 0.062985 0.090019 -0.107232 42 -0.039757 0.051099 0.066944 0.158888 0.186812 -0.093191 43 0.052615 -0.039947 -0.186062 0.055949 -0.331650 0.318661 44 0.024847 -0.016445 -0.106544 0.056069 -0.175356 0.182325 45 -0.064160 0.140218 -0.165482 0.314961 0.253119 0.337035 46 0.014366 -0.011261 -0.058087 -0.051327 -0.113711 0.071908 47 -0.002494 0.015167 -0.062573 0.016378 -0.032394 0.094149 48 0.014342 -0.045497 0.096183 -0.198463 -0.010518 -0.306468 49 0.002286 0.013524 -0.085935 0.002679 -0.062956 0.145328 50 0.004429 0.001587 -0.039068 -0.029096 -0.040054 0.042891 42 43 44 45 46 47 0 0.003740 -0.001775 0.000113 0.001002 0.000114 0.005937 1 -0.000055 0.000982 -0.011027 0.008154 -0.002111 0.069196 2 -0.000486 -0.000552 -0.006414 0.005026 -0.001272 0.042390 3 0.013216 -0.025871 -0.051266 -0.001580 -0.000250 -0.009651 4 -0.004714 -0.066070 0.057455 0.001249 0.000385 0.009480 5 0.071534 0.032667 0.035015 0.000638 0.000053 0.005174 6 -0.078991 0.101350 0.664350 0.015537 0.003706 0.109107 7 0.065625 -0.107976 -0.585277 -0.013920 -0.003812 -0.094231 8 0.066937 -0.051570 -0.390112 -0.009159 -0.002538 -0.061610 9 -0.087723 -0.013628 -0.018994 -0.000099 0.000456 -0.003468 10 0.063531 -0.022939 0.021457 0.000724 0.000397 0.004721 11 -0.978667 -0.086205 -0.082852 0.000169 0.000587 -0.015923 12 -0.021531 0.235132 -0.046088 -0.000438 -0.000266 -0.008971 13 -0.080947 0.919359 -0.128629 -0.001189 -0.002436 -0.026076 14 0.054250 -0.245648 0.047715 0.000899 0.000912 0.009800 15 0.000506 -0.003091 0.015264 -0.012049 0.002838 -0.084639 16 -0.003384 -0.008264 0.141686 -0.096212 0.022088 -0.812992 17 0.007679 0.007105 0.085070 -0.059138 0.013612 -0.498004 18 -0.002607 0.001815 -0.000449 0.001557 -0.000070 0.003289 19 0.002144 -0.000896 -0.000301 -0.000622 0.000394 -0.000050 20 0.000346 -0.001120 -0.000068 -0.000139 0.000239 0.000434 21 0.000250 0.000326 -0.001336 0.002271 0.018107 0.002855 22 -0.001419 0.000973 -0.000424 0.001199 0.008969 0.000454 23 -0.000557 0.000890 -0.000465 0.001125 0.008534 0.000737 24 0.006143 -0.010812 0.017016 -0.031474 -0.242538 -0.034504 25 0.002404 -0.002591 0.005879 -0.014387 -0.098859 -0.014534 26 0.001337 -0.005198 0.006395 -0.014032 -0.100687 -0.014682 27 -0.001009 0.000757 0.000009 -0.001810 -0.004922 -0.000053 28 -0.000116 -0.000063 0.000331 -0.010075 -0.066774 -0.000100 29 -0.000075 0.000341 0.000207 -0.006580 -0.042380 -0.000061 30 0.000214 -0.000136 -0.000342 0.010080 0.059056 -0.000763 31 0.002483 -0.001339 -0.004971 0.122143 0.783064 0.004457 32 0.001610 -0.000814 -0.003132 0.077633 0.496902 0.002591 33 0.000541 -0.000382 -0.000036 -0.006918 -0.008328 0.002606 34 -0.000160 0.000017 0.000058 0.004271 0.006569 -0.001101 35 -0.000068 -0.000083 0.000011 0.001645 0.002867 -0.000313 36 0.002375 -0.002045 -0.000087 0.098135 0.123474 -0.031016 37 -0.001278 0.001762 -0.000021 -0.060690 -0.078206 0.018567 38 -0.000969 0.000038 -0.000042 -0.022965 -0.030032 0.006761 39 -0.000141 0.000017 -0.000041 0.048107 -0.007517 -0.016703 40 0.000580 -0.000327 -0.000079 0.020056 -0.002297 -0.006238 41 0.000305 -0.000236 -0.000078 0.019689 -0.002573 -0.006364 42 -0.003265 0.002880 0.000793 -0.584406 0.083614 0.186728 43 -0.001338 0.001299 0.000334 -0.230532 0.031881 0.073614 44 -0.001460 0.001059 0.000316 -0.231031 0.032388 0.073820 45 -0.000438 0.000226 0.000277 0.052760 -0.009831 0.000112 46 -0.000587 -0.000264 -0.001847 0.594551 -0.115068 0.039819 47 -0.000093 0.000464 -0.001103 0.372972 -0.072164 0.024327 48 0.001343 -0.000892 -0.000049 -0.004700 0.001146 0.000593 49 -0.000163 0.000005 0.000261 -0.049450 0.009625 -0.003944 50 0.000283 0.000049 0.000138 -0.031085 0.006084 -0.002307 48 49 50 0 0.001485 0.000082 0.000025 1 0.013313 -0.002828 0.001105 2 0.008188 -0.001664 0.000671 3 -0.001873 0.000093 -0.000046 4 0.001503 0.001152 0.000050 5 0.000760 0.000381 -0.000003 6 0.021569 0.003539 0.001105 7 -0.018052 -0.004904 -0.000519 8 -0.011688 -0.003379 -0.000325 9 -0.000171 -0.000140 -0.000124 10 0.000804 0.001022 0.000011 11 -0.000082 -0.007154 0.000137 12 -0.001009 -0.002644 -0.000107 13 -0.002502 -0.013403 0.000561 14 0.001203 0.003859 -0.000156 15 -0.014506 0.002030 -0.000680 16 -0.157916 0.038043 -0.013177 17 -0.096437 0.022898 -0.007958 18 -0.001711 0.000884 -0.000298 19 0.000256 -0.001815 0.000345 20 -0.000105 -0.001007 0.000172 21 0.002873 0.070969 -0.011708 22 0.000014 0.027344 -0.003357 23 0.000466 0.028539 -0.004013 24 -0.026616 -0.817706 0.123651 25 -0.009059 -0.329378 0.048019 26 -0.009938 -0.337148 0.049820 27 0.000087 -0.001065 -0.002814 28 0.005074 0.019666 -0.016593 29 0.003130 0.012106 -0.010527 30 -0.003424 -0.012968 0.015327 31 -0.052255 -0.208133 0.169052 32 -0.033104 -0.131693 0.107582 33 -0.012327 0.012482 0.068796 34 0.005317 -0.009473 -0.042534 35 0.001497 -0.004073 -0.016312 36 0.144923 -0.161009 -0.787039 37 -0.086528 0.101788 0.487098 38 -0.031974 0.039193 0.184401 39 0.053068 0.001474 0.015415 40 0.018302 0.001219 0.008011 41 0.019328 0.000986 0.007339 42 -0.588267 -0.015870 -0.165950 43 -0.228456 -0.006511 -0.067995 44 -0.230263 -0.006391 -0.067075 45 -0.050238 0.003802 -0.002969 46 -0.580137 0.018825 -0.054833 47 -0.363804 0.012064 -0.034010 48 0.001848 -0.000916 -0.000825 49 0.051399 -0.001474 0.005287 50 0.031867 -0.001048 0.003167 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 98.26 3.908298 ( -0.601475 -0.982750 1.606465) 7: 137.09 4.950485 ( -0.058763 0.929162 -2.020814) 8: 188.50 11.791115 ( 1.226176 0.569038 -3.156549) 9: 204.60 5.571036 ( -0.582946 -1.786602 1.428028) 10: 410.67 30.033093 ( -0.539510 -1.715597 5.176751) 11: 420.42 6.266873 ( -0.799962 -2.370274 -0.093458) 12: 465.13 66.413165 ( 0.837202 4.039521 -7.028124) 13: 505.56 31.034439 ( -2.669058 -0.604169 4.852376) 14: 550.91 5.488380 ( -1.991159 1.127030 -0.503455) 15: 616.33 0.517647 ( -0.374985 -0.298057 -0.536838) 16: 638.56 54.628380 ( -0.764877 -3.896285 6.233964) 17: 684.03 63.473235 ( 1.548494 3.916970 -6.762599) 18: 763.92 31.625689 ( 1.292268 2.718233 -4.750467) 19: 779.12 1.811531 ( -0.616188 1.167324 -0.263056) 20: 790.40 38.582034 ( -1.127055 -2.723458 5.467592) 21: 916.64 1.950680 ( 1.192331 -0.618197 -0.383223) 22: 925.08 0.097706 ( 0.190109 0.233877 -0.082863) 23: 962.29 157.167700 ( 10.320482 -6.686584 -2.438226) 24: 1000.02 17.820504 ( 3.747662 1.361626 1.386185) 25: 1015.12 72.462599 ( -7.628475 3.613410 1.101014) 26: 1031.44 8.267783 ( 2.567438 -1.278424 0.204144) 27: 1063.08 6.000890 ( 2.292455 -0.772998 -0.384725) 28: 1109.06 17.466118 ( -3.366218 2.196180 1.145203) 29: 1137.47 18.220294 ( 0.852043 3.428203 2.396193) 30: 1174.53 84.124780 ( 8.215165 -3.931762 -1.084942) 31: 1232.55 16.330709 ( -2.711093 2.715429 1.267725) 32: 1315.49 74.616187 ( 8.312440 -2.348723 0.055046) 33: 1363.19 135.300444 ( 10.219995 3.810283 4.041519) 34: 1372.35 34.556926 ( 4.097630 -4.003408 -1.318740) 35: 1428.88 17.660277 ( -1.139946 -3.098611 -2.599887) 36: 1433.46 10.156218 ( -2.496533 -1.409440 1.391769) 37: 1462.55 58.186823 ( -7.553069 0.584638 -0.892286) 38: 1477.62 81.634499 ( 2.595733 7.163794 4.855587) 39: 1527.08 27.982028 ( -1.413662 4.458963 2.470068) 40: 1537.81 323.710738 ( 16.298531 -7.381753 -1.891648) 41: 1625.82 896.793893 ( 25.493166 -14.806561 -5.259099) 42: 2891.23 367.825782 ( 15.284654 -3.401453 11.074080) 43: 2932.93 213.113380 (-12.255155 -6.797631 4.088613) 44: 3073.42 49.363406 ( -5.286218 4.060514 2.220704) 45: 3117.52 31.820189 ( 4.841136 -2.731280 -0.961095) 46: 3124.24 35.298415 ( 0.921268 -5.063933 -2.967535) 47: 3130.82 47.659455 ( 0.785327 5.847340 3.584875) 48: 3139.08 118.459370 ( 5.027172 7.867732 5.593363) 49: 3160.81 46.066472 ( 5.679544 2.666322 2.588431) 50: 3181.13 25.977610 ( 4.030131 -2.870329 -1.223462) The first frequency considered to be a vibration is 6 The total number of vibrations considered is 45 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 105.16 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 98.26 E(vib) ... 0.46 freq. 137.09 E(vib) ... 0.42 freq. 188.50 E(vib) ... 0.36 freq. 204.60 E(vib) ... 0.35 freq. 410.67 E(vib) ... 0.19 freq. 420.42 E(vib) ... 0.18 freq. 465.13 E(vib) ... 0.16 freq. 505.56 E(vib) ... 0.14 freq. 550.91 E(vib) ... 0.12 freq. 616.33 E(vib) ... 0.09 freq. 638.56 E(vib) ... 0.09 freq. 684.03 E(vib) ... 0.07 freq. 763.92 E(vib) ... 0.06 freq. 779.12 E(vib) ... 0.05 freq. 790.40 E(vib) ... 0.05 freq. 916.64 E(vib) ... 0.03 freq. 925.08 E(vib) ... 0.03 freq. 962.29 E(vib) ... 0.03 freq. 1000.02 E(vib) ... 0.02 freq. 1015.12 E(vib) ... 0.02 freq. 1031.44 E(vib) ... 0.02 freq. 1063.08 E(vib) ... 0.02 freq. 1109.06 E(vib) ... 0.02 freq. 1137.47 E(vib) ... 0.01 freq. 1174.53 E(vib) ... 0.01 freq. 1232.55 E(vib) ... 0.01 freq. 1315.49 E(vib) ... 0.01 freq. 1363.19 E(vib) ... 0.01 freq. 1372.35 E(vib) ... 0.01 freq. 1428.88 E(vib) ... 0.00 freq. 1433.46 E(vib) ... 0.00 freq. 1462.55 E(vib) ... 0.00 freq. 1477.62 E(vib) ... 0.00 freq. 1527.08 E(vib) ... 0.00 freq. 1537.81 E(vib) ... 0.00 freq. 1625.82 E(vib) ... 0.00 freq. 2891.23 E(vib) ... 0.00 freq. 2932.93 E(vib) ... 0.00 freq. 3073.42 E(vib) ... 0.00 freq. 3117.52 E(vib) ... 0.00 freq. 3124.24 E(vib) ... 0.00 freq. 3130.82 E(vib) ... 0.00 freq. 3139.08 E(vib) ... 0.00 freq. 3160.81 E(vib) ... 0.00 freq. 3181.13 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -309.73270411 Eh Zero point energy ... 0.13923295 Eh 87.37 kcal/mol Thermal vibrational correction ... 0.00486946 Eh 3.06 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -309.58576916 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00770200 Eh 4.83 kcal/mol Non-thermal (ZPE) correction 0.13923295 Eh 87.37 kcal/mol ----------------------------------------------------------------------- Total correction 0.14693495 Eh 92.20 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -309.58576916 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -309.58482495 Eh Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C1, Symmetry Number: 1 Rotational constants in cm-1: 0.167409 0.049523 0.038488 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as mutliplied by the temperature to get units of energy Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.00803427 Eh 5.04 kcal/mol Rotational entropy ... 0.01331115 Eh 8.35 kcal/mol Translational entropy ... 0.01894250 Eh 11.89 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.04028793 Eh 25.28 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -309.58482495 Eh Total entropy correction ... -0.04028793 Eh -25.28 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -309.62511288 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.10759123 Eh 67.51 kcal/mol Timings for individual modules: Sum of individual times ... 1478.574 sec (= 24.643 min) GTO integral calculation ... 25.498 sec (= 0.425 min) 1.7 % SCF iterations ... 802.855 sec (= 13.381 min) 54.3 % SCF Gradient evaluation ... 211.355 sec (= 3.523 min) 14.3 % Geometry relaxation ... 2.217 sec (= 0.037 min) 0.1 % Analytical frequency calculation... 436.650 sec (= 7.277 min) 29.5 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 24 minutes 41 seconds 530 msec